b_DRAGON_descriptors.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-12-10T19:17:03.517894Z",
     "start_time": "2019-12-10T19:17:03.508370Z"
    }
   },
   "outputs": [],
   "source": [
    "import pandas as pd ; pd.set_option('display.max_columns', 500)\n",
    "import numpy as np\n",
    "from numpy import random ; random.RandomState(seed = 69)\n",
    "\n",
    "import matplotlib.pyplot as plt\n",
    "%matplotlib inline\n",
    "import ipywidgets as widgets"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Take DRAGON output and convert it to a dataframe"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-12-10T19:25:15.335675Z",
     "start_time": "2019-12-10T19:25:14.834842Z"
    }
   },
   "outputs": [],
   "source": [
    "const_df = pd.read_csv('filtered_organics_kh.csv')\n",
    "desc_df = pd.read_table('dragon_output_filtered_organics.txt')\n",
    "desc_df.drop('No.', axis=1, inplace=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-12-10T19:25:17.080878Z",
     "start_time": "2019-12-10T19:25:17.069792Z"
    }
   },
   "outputs": [],
   "source": [
    "index_list = []\n",
    "for i in range(0, len(desc_df)):\n",
    "    index_list.append(i)\n",
    "desc_df['Index'] = index_list"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Get index for `desc_df` to re-order species after turning them into sets and back again"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-12-10T19:25:29.224902Z",
     "start_time": "2019-12-10T19:25:29.219387Z"
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2078 2196\n",
      "-118\n"
     ]
    }
   ],
   "source": [
    "const_df_smiles = list(const_df.SMILES)\n",
    "desc_df_smiles = list(desc_df.NAME)\n",
    "print(len(desc_df_smiles), len(const_df_smiles))\n",
    "print(len(desc_df_smiles) - len(const_df_smiles))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-12-10T19:25:42.447128Z",
     "start_time": "2019-12-10T19:25:42.438607Z"
    }
   },
   "outputs": [],
   "source": [
    "const_df.set_index('SMILES', inplace=True)\n",
    "desc_df.set_index('NAME', inplace=True)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Find species which DRAGON could not calculate for"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-12-10T19:26:00.435223Z",
     "start_time": "2019-12-10T19:26:00.374414Z"
    }
   },
   "outputs": [],
   "source": [
    "const_set = set(const_df_smiles)\n",
    "desc_set = set(desc_df_smiles)\n",
    "missing_list = (const_set - desc_set)\n",
    "to_use = list(const_set - set(missing_list))\n",
    "const_df_2 = const_df.loc[to_use]\n",
    "desc_df_2 = desc_df.loc[to_use]\n",
    "df = pd.concat([const_df_2, desc_df_2], axis=1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-12-10T19:37:02.324944Z",
     "start_time": "2019-12-10T19:37:01.908616Z"
    }
   },
   "outputs": [
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       "      <th>F06[S-S]</th>\n",
       "      <th>F06[S-F]</th>\n",
       "      <th>F06[S-Cl]</th>\n",
       "      <th>F06[F-F]</th>\n",
       "      <th>F06[F-Cl]</th>\n",
       "      <th>F06[Cl-Cl]</th>\n",
       "      <th>F06[Cl-Br]</th>\n",
       "      <th>F06[Br-Br]</th>\n",
       "      <th>F07[C-C]</th>\n",
       "      <th>F07[C-N]</th>\n",
       "      <th>F07[C-O]</th>\n",
       "      <th>F07[C-S]</th>\n",
       "      <th>F07[C-F]</th>\n",
       "      <th>F07[C-Cl]</th>\n",
       "      <th>F07[C-Br]</th>\n",
       "      <th>F07[C-I]</th>\n",
       "      <th>F07[N-N]</th>\n",
       "      <th>F07[N-O]</th>\n",
       "      <th>F07[N-S]</th>\n",
       "      <th>F07[N-F]</th>\n",
       "      <th>F07[N-Cl]</th>\n",
       "      <th>F07[N-Br]</th>\n",
       "      <th>F07[O-O]</th>\n",
       "      <th>F07[O-S]</th>\n",
       "      <th>F07[O-F]</th>\n",
       "      <th>F07[O-Cl]</th>\n",
       "      <th>F07[O-Br]</th>\n",
       "      <th>F07[S-S]</th>\n",
       "      <th>F07[S-F]</th>\n",
       "      <th>F07[S-Cl]</th>\n",
       "      <th>F07[F-F]</th>\n",
       "      <th>F07[F-Cl]</th>\n",
       "      <th>F07[Cl-Cl]</th>\n",
       "      <th>F07[Cl-Br]</th>\n",
       "      <th>F07[Br-Br]</th>\n",
       "      <th>F08[C-C]</th>\n",
       "      <th>F08[C-N]</th>\n",
       "      <th>F08[C-O]</th>\n",
       "      <th>F08[C-S]</th>\n",
       "      <th>F08[C-F]</th>\n",
       "      <th>F08[C-Cl]</th>\n",
       "      <th>F08[C-Br]</th>\n",
       "      <th>F08[C-I]</th>\n",
       "      <th>F08[N-N]</th>\n",
       "      <th>F08[N-O]</th>\n",
       "      <th>F08[N-S]</th>\n",
       "      <th>F08[N-F]</th>\n",
       "      <th>F08[N-Cl]</th>\n",
       "      <th>F08[N-Br]</th>\n",
       "      <th>F08[O-O]</th>\n",
       "      <th>F08[O-S]</th>\n",
       "      <th>F08[O-F]</th>\n",
       "      <th>F08[O-Cl]</th>\n",
       "      <th>F08[O-Br]</th>\n",
       "      <th>F08[S-Cl]</th>\n",
       "      <th>F08[F-F]</th>\n",
       "      <th>F08[F-Cl]</th>\n",
       "      <th>F08[Cl-Cl]</th>\n",
       "      <th>F08[Cl-Br]</th>\n",
       "      <th>F08[Br-Br]</th>\n",
       "      <th>F09[C-C]</th>\n",
       "      <th>F09[C-N]</th>\n",
       "      <th>F09[C-O]</th>\n",
       "      <th>F09[C-S]</th>\n",
       "      <th>F09[C-F]</th>\n",
       "      <th>F09[C-Cl]</th>\n",
       "      <th>F09[C-Br]</th>\n",
       "      <th>F09[C-I]</th>\n",
       "      <th>F09[N-N]</th>\n",
       "      <th>F09[N-O]</th>\n",
       "      <th>F09[N-S]</th>\n",
       "      <th>F09[N-F]</th>\n",
       "      <th>F09[N-Cl]</th>\n",
       "      <th>F09[N-Br]</th>\n",
       "      <th>F09[O-O]</th>\n",
       "      <th>F09[O-S]</th>\n",
       "      <th>F09[O-F]</th>\n",
       "      <th>F09[O-Cl]</th>\n",
       "      <th>F09[O-Br]</th>\n",
       "      <th>F09[F-F]</th>\n",
       "      <th>F09[F-Cl]</th>\n",
       "      <th>F09[Cl-Cl]</th>\n",
       "      <th>F09[Br-Br]</th>\n",
       "      <th>F10[C-C]</th>\n",
       "      <th>F10[C-N]</th>\n",
       "      <th>F10[C-O]</th>\n",
       "      <th>F10[C-S]</th>\n",
       "      <th>F10[C-F]</th>\n",
       "      <th>F10[C-Cl]</th>\n",
       "      <th>F10[C-Br]</th>\n",
       "      <th>F10[C-I]</th>\n",
       "      <th>F10[N-N]</th>\n",
       "      <th>F10[N-O]</th>\n",
       "      <th>F10[N-S]</th>\n",
       "      <th>F10[N-F]</th>\n",
       "      <th>F10[N-Cl]</th>\n",
       "      <th>F10[O-O]</th>\n",
       "      <th>F10[O-S]</th>\n",
       "      <th>F10[O-F]</th>\n",
       "      <th>F10[O-Cl]</th>\n",
       "      <th>F10[O-Br]</th>\n",
       "      <th>F10[S-F]</th>\n",
       "      <th>F10[F-F]</th>\n",
       "      <th>F10[F-Cl]</th>\n",
       "      <th>F10[Cl-Cl]</th>\n",
       "      <th>F10[Br-Br]</th>\n",
       "      <th>Uc</th>\n",
       "      <th>Ui</th>\n",
       "      <th>Hy</th>\n",
       "      <th>TPSA(NO)</th>\n",
       "      <th>TPSA(Tot)</th>\n",
       "      <th>MLOGP</th>\n",
       "      <th>MLOGP2</th>\n",
       "      <th>SAtot</th>\n",
       "      <th>SAacc</th>\n",
       "      <th>SAdon</th>\n",
       "      <th>Vx</th>\n",
       "      <th>VvdwMG</th>\n",
       "      <th>VvdwZAZ</th>\n",
       "      <th>PDI</th>\n",
       "      <th>BLTF96</th>\n",
       "      <th>BLTD48</th>\n",
       "      <th>BLTA96</th>\n",
       "      <th>cRo5</th>\n",
       "      <th>DLS_01</th>\n",
       "      <th>DLS_02</th>\n",
       "      <th>DLS_03</th>\n",
       "      <th>DLS_04</th>\n",
       "      <th>DLS_05</th>\n",
       "      <th>DLS_06</th>\n",
       "      <th>DLS_07</th>\n",
       "      <th>DLS_cons</th>\n",
       "      <th>LLS_01</th>\n",
       "      <th>LLS_02</th>\n",
       "      <th>Index</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>C</th>\n",
       "      <td>methane</td>\n",
       "      <td>11.123407</td>\n",
       "      <td>11.176453</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>16.05</td>\n",
       "      <td>3.210</td>\n",
       "      <td>2.054</td>\n",
       "      <td>4.767</td>\n",
       "      <td>2.523</td>\n",
       "      <td>5.830</td>\n",
       "      <td>0.411</td>\n",
       "      <td>0.953</td>\n",
       "      <td>0.505</td>\n",
       "      <td>1.166</td>\n",
       "      <td>5.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>80.0</td>\n",
       "      <td>20.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.693</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>11.610</td>\n",
       "      <td>3.610</td>\n",
       "      <td>0.722</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.722</td>\n",
       "      <td>0.722</td>\n",
       "      <td>0.258</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>3.610</td>\n",
       "      <td>3.610</td>\n",
       "      <td>1.288</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.311</td>\n",
       "      <td>0.311</td>\n",
       "      <td>0.111</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.600</td>\n",
       "      <td>1.600</td>\n",
       "      <td>2.064</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.361</td>\n",
       "      <td>0.361</td>\n",
       "      <td>0.129</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.290</td>\n",
       "      <td>0.042</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.720</td>\n",
       "      <td>0.348</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.562</td>\n",
       "      <td>1.844</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.925</td>\n",
       "      <td>0.626</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.763</td>\n",
       "      <td>2.277</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.537</td>\n",
       "      <td>0.201</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.115</td>\n",
       "      <td>1.243</td>\n",
       "      <td>62.200</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>41.445</td>\n",
       "      <td>20.363</td>\n",
       "      <td>25.86</td>\n",
       "      <td>0.666</td>\n",
       "      <td>-2.34</td>\n",
       "      <td>-2.38</td>\n",
       "      <td>-2.35</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.2</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.65</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.88</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC</th>\n",
       "      <td>ethane</td>\n",
       "      <td>10.798677</td>\n",
       "      <td>10.871072</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>30.08</td>\n",
       "      <td>3.760</td>\n",
       "      <td>3.580</td>\n",
       "      <td>7.651</td>\n",
       "      <td>4.284</td>\n",
       "      <td>9.246</td>\n",
       "      <td>0.448</td>\n",
       "      <td>0.956</td>\n",
       "      <td>0.536</td>\n",
       "      <td>1.156</td>\n",
       "      <td>8.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>7.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>6.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>75.0</td>\n",
       "      <td>25.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>1.000</td>\n",
       "      <td>1.450</td>\n",
       "      <td>1.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.134</td>\n",
       "      <td>4.000</td>\n",
       "      <td>2.000</td>\n",
       "      <td>1.414</td>\n",
       "      <td>0.500</td>\n",
       "      <td>0.405</td>\n",
       "      <td>0.402</td>\n",
       "      <td>-0.805</td>\n",
       "      <td>0.500</td>\n",
       "      <td>7.500</td>\n",
       "      <td>0.730</td>\n",
       "      <td>0.125</td>\n",
       "      <td>1.012</td>\n",
       "      <td>0.693</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.099</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.099</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.099</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.099</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.099</td>\n",
       "      <td>0.693</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.693</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3.091</td>\n",
       "      <td>1.386</td>\n",
       "      <td>1.386</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.386</td>\n",
       "      <td>1.386</td>\n",
       "      <td>24.000</td>\n",
       "      <td>6.490</td>\n",
       "      <td>0.811</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.811</td>\n",
       "      <td>0.811</td>\n",
       "      <td>0.811</td>\n",
       "      <td>0.311</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>6.490</td>\n",
       "      <td>6.490</td>\n",
       "      <td>6.490</td>\n",
       "      <td>2.490</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.270</td>\n",
       "      <td>0.270</td>\n",
       "      <td>0.270</td>\n",
       "      <td>0.104</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>2.189</td>\n",
       "      <td>2.189</td>\n",
       "      <td>2.189</td>\n",
       "      <td>2.689</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.289</td>\n",
       "      <td>0.289</td>\n",
       "      <td>0.289</td>\n",
       "      <td>0.111</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.918</td>\n",
       "      <td>0.436</td>\n",
       "      <td>0.062</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.275</td>\n",
       "      <td>1.098</td>\n",
       "      <td>0.485</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.035</td>\n",
       "      <td>2.483</td>\n",
       "      <td>2.195</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.455</td>\n",
       "      <td>1.424</td>\n",
       "      <td>0.835</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.224</td>\n",
       "      <td>2.833</td>\n",
       "      <td>2.648</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.416</td>\n",
       "      <td>1.258</td>\n",
       "      <td>0.472</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.631</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.757</td>\n",
       "      <td>3.085</td>\n",
       "      <td>88.277</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>64.850</td>\n",
       "      <td>29.955</td>\n",
       "      <td>43.16</td>\n",
       "      <td>0.735</td>\n",
       "      <td>-2.88</td>\n",
       "      <td>-2.99</td>\n",
       "      <td>-2.99</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.4</td>\n",
       "      <td>0.5</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.75</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.88</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CCC</th>\n",
       "      <td>propane</td>\n",
       "      <td>11.161176</td>\n",
       "      <td>11.107460</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>44.11</td>\n",
       "      <td>4.010</td>\n",
       "      <td>5.107</td>\n",
       "      <td>10.534</td>\n",
       "      <td>6.046</td>\n",
       "      <td>12.661</td>\n",
       "      <td>0.464</td>\n",
       "      <td>0.958</td>\n",
       "      <td>0.550</td>\n",
       "      <td>1.151</td>\n",
       "      <td>11.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>8.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>72.7</td>\n",
       "      <td>27.3</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>2.000</td>\n",
       "      <td>2.000</td>\n",
       "      <td>2.000</td>\n",
       "      <td>0.333</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.250</td>\n",
       "      <td>0.125</td>\n",
       "      <td>0.500</td>\n",
       "      <td>0.728</td>\n",
       "      <td>5.500</td>\n",
       "      <td>1.833</td>\n",
       "      <td>2.231</td>\n",
       "      <td>1.155</td>\n",
       "      <td>0.342</td>\n",
       "      <td>-0.243</td>\n",
       "      <td>0.646</td>\n",
       "      <td>0.286</td>\n",
       "      <td>7.333</td>\n",
       "      <td>1.109</td>\n",
       "      <td>0.049</td>\n",
       "      <td>-0.747</td>\n",
       "      <td>1.099</td>\n",
       "      <td>1.946</td>\n",
       "      <td>2.197</td>\n",
       "      <td>2.565</td>\n",
       "      <td>2.833</td>\n",
       "      <td>3.219</td>\n",
       "      <td>3.497</td>\n",
       "      <td>3.892</td>\n",
       "      <td>4.174</td>\n",
       "      <td>4.575</td>\n",
       "      <td>1.609</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.197</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.833</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3.497</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4.174</td>\n",
       "      <td>1.099</td>\n",
       "      <td>0.693</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.099</td>\n",
       "      <td>0.693</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>5.743</td>\n",
       "      <td>1.946</td>\n",
       "      <td>1.946</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.777</td>\n",
       "      <td>1.606</td>\n",
       "      <td>38.054</td>\n",
       "      <td>9.299</td>\n",
       "      <td>0.845</td>\n",
       "      <td>0.918</td>\n",
       "      <td>1.500</td>\n",
       "      <td>0.918</td>\n",
       "      <td>1.561</td>\n",
       "      <td>2.755</td>\n",
       "      <td>6.000</td>\n",
       "      <td>0.918</td>\n",
       "      <td>1.500</td>\n",
       "      <td>2.755</td>\n",
       "      <td>1.363</td>\n",
       "      <td>0.662</td>\n",
       "      <td>4.174</td>\n",
       "      <td>2.042</td>\n",
       "      <td>1.704</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.845</td>\n",
       "      <td>1.096</td>\n",
       "      <td>1.686</td>\n",
       "      <td>1.371</td>\n",
       "      <td>0.477</td>\n",
       "      <td>0.000</td>\n",
       "      <td>9.299</td>\n",
       "      <td>12.054</td>\n",
       "      <td>18.544</td>\n",
       "      <td>15.085</td>\n",
       "      <td>5.247</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.244</td>\n",
       "      <td>0.317</td>\n",
       "      <td>0.487</td>\n",
       "      <td>0.396</td>\n",
       "      <td>0.138</td>\n",
       "      <td>0.000</td>\n",
       "      <td>2.614</td>\n",
       "      <td>2.364</td>\n",
       "      <td>1.774</td>\n",
       "      <td>2.088</td>\n",
       "      <td>2.982</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.254</td>\n",
       "      <td>0.330</td>\n",
       "      <td>0.507</td>\n",
       "      <td>0.413</td>\n",
       "      <td>0.144</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.301</td>\n",
       "      <td>1.061</td>\n",
       "      <td>0.463</td>\n",
       "      <td>0.062</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.631</td>\n",
       "      <td>1.633</td>\n",
       "      <td>1.228</td>\n",
       "      <td>0.485</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.355</td>\n",
       "      <td>2.869</td>\n",
       "      <td>2.850</td>\n",
       "      <td>2.195</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.799</td>\n",
       "      <td>1.920</td>\n",
       "      <td>1.614</td>\n",
       "      <td>0.835</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.539</td>\n",
       "      <td>3.190</td>\n",
       "      <td>3.248</td>\n",
       "      <td>2.648</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.219</td>\n",
       "      <td>2.544</td>\n",
       "      <td>1.747</td>\n",
       "      <td>0.562</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.792</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.276</td>\n",
       "      <td>5.180</td>\n",
       "      <td>114.354</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>88.256</td>\n",
       "      <td>39.547</td>\n",
       "      <td>60.46</td>\n",
       "      <td>0.772</td>\n",
       "      <td>-3.32</td>\n",
       "      <td>-3.48</td>\n",
       "      <td>-3.51</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.4</td>\n",
       "      <td>0.5</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.75</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.88</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CCCC</th>\n",
       "      <td>butane</td>\n",
       "      <td>11.334422</td>\n",
       "      <td>11.330604</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>58.14</td>\n",
       "      <td>4.153</td>\n",
       "      <td>6.634</td>\n",
       "      <td>13.418</td>\n",
       "      <td>7.807</td>\n",
       "      <td>16.076</td>\n",
       "      <td>0.474</td>\n",
       "      <td>0.958</td>\n",
       "      <td>0.558</td>\n",
       "      <td>1.148</td>\n",
       "      <td>14.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>13.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.077</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>71.4</td>\n",
       "      <td>28.6</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>3.000</td>\n",
       "      <td>3.378</td>\n",
       "      <td>3.000</td>\n",
       "      <td>0.417</td>\n",
       "      <td>0.167</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.181</td>\n",
       "      <td>0.181</td>\n",
       "      <td>0.722</td>\n",
       "      <td>1.802</td>\n",
       "      <td>7.000</td>\n",
       "      <td>1.750</td>\n",
       "      <td>3.047</td>\n",
       "      <td>1.821</td>\n",
       "      <td>0.288</td>\n",
       "      <td>0.144</td>\n",
       "      <td>-0.454</td>\n",
       "      <td>0.165</td>\n",
       "      <td>7.250</td>\n",
       "      <td>1.488</td>\n",
       "      <td>0.019</td>\n",
       "      <td>0.495</td>\n",
       "      <td>1.386</td>\n",
       "      <td>2.398</td>\n",
       "      <td>2.833</td>\n",
       "      <td>3.296</td>\n",
       "      <td>3.761</td>\n",
       "      <td>4.234</td>\n",
       "      <td>4.710</td>\n",
       "      <td>5.187</td>\n",
       "      <td>5.666</td>\n",
       "      <td>6.146</td>\n",
       "      <td>1.946</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.708</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3.611</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4.554</td>\n",
       "      <td>0.0</td>\n",
       "      <td>5.509</td>\n",
       "      <td>1.386</td>\n",
       "      <td>1.099</td>\n",
       "      <td>0.693</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.386</td>\n",
       "      <td>1.099</td>\n",
       "      <td>0.693</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>7.100</td>\n",
       "      <td>2.398</td>\n",
       "      <td>2.398</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.063</td>\n",
       "      <td>1.753</td>\n",
       "      <td>53.303</td>\n",
       "      <td>12.084</td>\n",
       "      <td>0.863</td>\n",
       "      <td>1.459</td>\n",
       "      <td>2.446</td>\n",
       "      <td>1.000</td>\n",
       "      <td>1.971</td>\n",
       "      <td>8.755</td>\n",
       "      <td>24.464</td>\n",
       "      <td>1.000</td>\n",
       "      <td>1.918</td>\n",
       "      <td>4.000</td>\n",
       "      <td>1.750</td>\n",
       "      <td>0.906</td>\n",
       "      <td>6.056</td>\n",
       "      <td>1.089</td>\n",
       "      <td>1.328</td>\n",
       "      <td>3.132</td>\n",
       "      <td>0.863</td>\n",
       "      <td>1.149</td>\n",
       "      <td>1.842</td>\n",
       "      <td>1.842</td>\n",
       "      <td>1.441</td>\n",
       "      <td>0.524</td>\n",
       "      <td>12.084</td>\n",
       "      <td>16.084</td>\n",
       "      <td>25.793</td>\n",
       "      <td>25.793</td>\n",
       "      <td>20.178</td>\n",
       "      <td>7.334</td>\n",
       "      <td>0.227</td>\n",
       "      <td>0.302</td>\n",
       "      <td>0.484</td>\n",
       "      <td>0.484</td>\n",
       "      <td>0.379</td>\n",
       "      <td>0.138</td>\n",
       "      <td>2.944</td>\n",
       "      <td>2.659</td>\n",
       "      <td>1.965</td>\n",
       "      <td>1.965</td>\n",
       "      <td>2.366</td>\n",
       "      <td>3.283</td>\n",
       "      <td>0.233</td>\n",
       "      <td>0.310</td>\n",
       "      <td>0.498</td>\n",
       "      <td>0.498</td>\n",
       "      <td>0.389</td>\n",
       "      <td>0.142</td>\n",
       "      <td>1.577</td>\n",
       "      <td>1.443</td>\n",
       "      <td>1.083</td>\n",
       "      <td>0.463</td>\n",
       "      <td>0.062</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.892</td>\n",
       "      <td>1.980</td>\n",
       "      <td>1.748</td>\n",
       "      <td>1.228</td>\n",
       "      <td>0.485</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.597</td>\n",
       "      <td>3.148</td>\n",
       "      <td>3.243</td>\n",
       "      <td>2.850</td>\n",
       "      <td>2.195</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.055</td>\n",
       "      <td>2.250</td>\n",
       "      <td>2.095</td>\n",
       "      <td>1.614</td>\n",
       "      <td>0.835</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.777</td>\n",
       "      <td>3.452</td>\n",
       "      <td>3.622</td>\n",
       "      <td>3.248</td>\n",
       "      <td>2.648</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.996</td>\n",
       "      <td>3.801</td>\n",
       "      <td>3.236</td>\n",
       "      <td>1.849</td>\n",
       "      <td>0.616</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
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       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.861</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.729</td>\n",
       "      <td>7.447</td>\n",
       "      <td>140.430</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>111.661</td>\n",
       "      <td>49.140</td>\n",
       "      <td>77.76</td>\n",
       "      <td>0.795</td>\n",
       "      <td>-3.71</td>\n",
       "      <td>-3.91</td>\n",
       "      <td>-3.96</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.67</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.4</td>\n",
       "      <td>0.5</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.77</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.88</td>\n",
       "      <td>3</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CC(C)C</th>\n",
       "      <td>2-methylpropane</td>\n",
       "      <td>11.424626</td>\n",
       "      <td>11.607236</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>58.14</td>\n",
       "      <td>4.153</td>\n",
       "      <td>6.634</td>\n",
       "      <td>13.418</td>\n",
       "      <td>7.807</td>\n",
       "      <td>16.076</td>\n",
       "      <td>0.474</td>\n",
       "      <td>0.958</td>\n",
       "      <td>0.558</td>\n",
       "      <td>1.148</td>\n",
       "      <td>14.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>13.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>10.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>71.4</td>\n",
       "      <td>28.6</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>9.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>1.333</td>\n",
       "      <td>3.378</td>\n",
       "      <td>1.333</td>\n",
       "      <td>0.500</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.500</td>\n",
       "      <td>0.167</td>\n",
       "      <td>1.000</td>\n",
       "      <td>1.960</td>\n",
       "      <td>7.333</td>\n",
       "      <td>1.833</td>\n",
       "      <td>2.987</td>\n",
       "      <td>1.837</td>\n",
       "      <td>0.267</td>\n",
       "      <td>0.154</td>\n",
       "      <td>-0.455</td>\n",
       "      <td>0.164</td>\n",
       "      <td>7.333</td>\n",
       "      <td>1.481</td>\n",
       "      <td>0.019</td>\n",
       "      <td>0.497</td>\n",
       "      <td>1.386</td>\n",
       "      <td>2.565</td>\n",
       "      <td>2.944</td>\n",
       "      <td>3.611</td>\n",
       "      <td>4.007</td>\n",
       "      <td>4.691</td>\n",
       "      <td>5.094</td>\n",
       "      <td>5.784</td>\n",
       "      <td>6.188</td>\n",
       "      <td>6.880</td>\n",
       "      <td>1.946</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.944</td>\n",
       "      <td>0.0</td>\n",
       "      <td>4.007</td>\n",
       "      <td>0.0</td>\n",
       "      <td>5.094</td>\n",
       "      <td>0.0</td>\n",
       "      <td>6.188</td>\n",
       "      <td>1.386</td>\n",
       "      <td>1.386</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.386</td>\n",
       "      <td>1.386</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>7.687</td>\n",
       "      <td>2.398</td>\n",
       "      <td>2.398</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.045</td>\n",
       "      <td>1.788</td>\n",
       "      <td>53.303</td>\n",
       "      <td>12.084</td>\n",
       "      <td>0.863</td>\n",
       "      <td>1.000</td>\n",
       "      <td>2.503</td>\n",
       "      <td>0.811</td>\n",
       "      <td>1.971</td>\n",
       "      <td>6.000</td>\n",
       "      <td>22.529</td>\n",
       "      <td>0.811</td>\n",
       "      <td>1.792</td>\n",
       "      <td>3.245</td>\n",
       "      <td>1.328</td>\n",
       "      <td>0.929</td>\n",
       "      <td>5.795</td>\n",
       "      <td>1.592</td>\n",
       "      <td>1.496</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.863</td>\n",
       "      <td>1.095</td>\n",
       "      <td>1.430</td>\n",
       "      <td>1.158</td>\n",
       "      <td>0.410</td>\n",
       "      <td>0.000</td>\n",
       "      <td>12.084</td>\n",
       "      <td>15.329</td>\n",
       "      <td>20.019</td>\n",
       "      <td>16.211</td>\n",
       "      <td>5.737</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.227</td>\n",
       "      <td>0.288</td>\n",
       "      <td>0.376</td>\n",
       "      <td>0.304</td>\n",
       "      <td>0.108</td>\n",
       "      <td>0.000</td>\n",
       "      <td>2.944</td>\n",
       "      <td>2.712</td>\n",
       "      <td>2.377</td>\n",
       "      <td>2.649</td>\n",
       "      <td>3.398</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.233</td>\n",
       "      <td>0.296</td>\n",
       "      <td>0.386</td>\n",
       "      <td>0.313</td>\n",
       "      <td>0.111</td>\n",
       "      <td>0.000</td>\n",
       "      <td>1.577</td>\n",
       "      <td>1.624</td>\n",
       "      <td>0.947</td>\n",
       "      <td>0.175</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>1.892</td>\n",
       "      <td>2.052</td>\n",
       "      <td>1.851</td>\n",
       "      <td>1.055</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.597</td>\n",
       "      <td>3.148</td>\n",
       "      <td>3.256</td>\n",
       "      <td>3.217</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.055</td>\n",
       "      <td>2.290</td>\n",
       "      <td>2.215</td>\n",
       "      <td>1.592</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.777</td>\n",
       "      <td>3.454</td>\n",
       "      <td>3.580</td>\n",
       "      <td>3.698</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.996</td>\n",
       "      <td>3.955</td>\n",
       "      <td>3.698</td>\n",
       "      <td>1.849</td>\n",
       "      <td>0.000</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>...</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>-0.861</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>2.729</td>\n",
       "      <td>7.447</td>\n",
       "      <td>144.187</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>111.661</td>\n",
       "      <td>49.140</td>\n",
       "      <td>77.76</td>\n",
       "      <td>0.774</td>\n",
       "      <td>-3.71</td>\n",
       "      <td>-3.91</td>\n",
       "      <td>-3.96</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.50</td>\n",
       "      <td>0.83</td>\n",
       "      <td>0.4</td>\n",
       "      <td>0.5</td>\n",
       "      <td>1.0</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.75</td>\n",
       "      <td>1.0</td>\n",
       "      <td>0.88</td>\n",
       "      <td>4</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>5 rows × 1479 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                      0    Kh_mean   Kh_first  Varying_1  Varying_2  \\\n",
       "C               methane  11.123407  11.176453          1          1   \n",
       "CC               ethane  10.798677  10.871072          1          1   \n",
       "CCC             propane  11.161176  11.107460          0          0   \n",
       "CCCC             butane  11.334422  11.330604          1          0   \n",
       "CC(C)C  2-methylpropane  11.424626  11.607236          1          1   \n",
       "\n",
       "        Varying_3  Varying_4  Varying_5  Varying_6  Varying_7  Varying_8  \\\n",
       "C               0          0          0          0          0          0   \n",
       "CC              0          0          0          0          0          0   \n",
       "CCC             0          0          0          0          0          0   \n",
       "CCCC            0          0          0          0          0          0   \n",
       "CC(C)C          0          0          0          0          0          0   \n",
       "\n",
       "        Varying_9     MW    AMW     Sv      Se     Sp      Si     Mv     Me  \\\n",
       "C               0  16.05  3.210  2.054   4.767  2.523   5.830  0.411  0.953   \n",
       "CC              0  30.08  3.760  3.580   7.651  4.284   9.246  0.448  0.956   \n",
       "CCC             0  44.11  4.010  5.107  10.534  6.046  12.661  0.464  0.958   \n",
       "CCCC            0  58.14  4.153  6.634  13.418  7.807  16.076  0.474  0.958   \n",
       "CC(C)C          0  58.14  4.153  6.634  13.418  7.807  16.076  0.474  0.958   \n",
       "\n",
       "           Mp     Mi   nAT  nSK   nBT  nBO  nBM  SCBO  RBN    RBF  nDB  nTB  \\\n",
       "C       0.505  1.166   5.0  1.0   4.0  0.0  0.0   0.0  0.0  0.000  0.0  0.0   \n",
       "CC      0.536  1.156   8.0  2.0   7.0  1.0  0.0   1.0  0.0  0.000  0.0  0.0   \n",
       "CCC     0.550  1.151  11.0  3.0  10.0  2.0  0.0   2.0  0.0  0.000  0.0  0.0   \n",
       "CCCC    0.558  1.148  14.0  4.0  13.0  3.0  0.0   3.0  1.0  0.077  0.0  0.0   \n",
       "CC(C)C  0.558  1.148  14.0  4.0  13.0  3.0  0.0   3.0  0.0  0.000  0.0  0.0   \n",
       "\n",
       "        nAB    nH   nC   nN   nO   nS   nF  nCL  nBR   nI  nHM  nHet   nX  \\\n",
       "C       0.0   4.0  1.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0   0.0  0.0   \n",
       "CC      0.0   6.0  2.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0   0.0  0.0   \n",
       "CCC     0.0   8.0  3.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0   0.0  0.0   \n",
       "CCCC    0.0  10.0  4.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0   0.0  0.0   \n",
       "CC(C)C  0.0  10.0  4.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0  0.0   0.0  0.0   \n",
       "\n",
       "          H%    C%   N%   O%   X%  nCsp3  nCsp2  nCsp  nCIC  nCIR  TRS  \\\n",
       "C       80.0  20.0  0.0  0.0  0.0    1.0    0.0   0.0   0.0   0.0  0.0   \n",
       "CC      75.0  25.0  0.0  0.0  0.0    2.0    0.0   0.0   0.0   0.0  0.0   \n",
       "CCC     72.7  27.3  0.0  0.0  0.0    3.0    0.0   0.0   0.0   0.0  0.0   \n",
       "CCCC    71.4  28.6  0.0  0.0  0.0    4.0    0.0   0.0   0.0   0.0  0.0   \n",
       "CC(C)C  71.4  28.6  0.0  0.0  0.0    4.0    0.0   0.0   0.0   0.0  0.0   \n",
       "\n",
       "        Rperim  Rbrid  MCD  RFD  RCI  NRS  NNRS  nR03  nR04  nR05  nR06  nR07  \\\n",
       "C          0.0    0.0  0.0  0.0  0.0  0.0   0.0   0.0   0.0   0.0   0.0   0.0   \n",
       "CC         0.0    0.0  0.0  0.0  0.0  0.0   0.0   0.0   0.0   0.0   0.0   0.0   \n",
       "CCC        0.0    0.0  0.0  0.0  0.0  0.0   0.0   0.0   0.0   0.0   0.0   0.0   \n",
       "CCCC       0.0    0.0  0.0  0.0  0.0  0.0   0.0   0.0   0.0   0.0   0.0   0.0   \n",
       "CC(C)C     0.0    0.0  0.0  0.0  0.0  0.0   0.0   0.0   0.0   0.0   0.0   0.0   \n",
       "\n",
       "        nR08  nR09  nR10  nR11  nR12  nBnz  ARR  D/Dtr03  D/Dtr04  D/Dtr05  \\\n",
       "C        0.0   0.0   0.0   0.0   0.0   0.0  0.0      0.0      0.0      0.0   \n",
       "CC       0.0   0.0   0.0   0.0   0.0   0.0  0.0      0.0      0.0      0.0   \n",
       "CCC      0.0   0.0   0.0   0.0   0.0   0.0  0.0      0.0      0.0      0.0   \n",
       "CCCC     0.0   0.0   0.0   0.0   0.0   0.0  0.0      0.0      0.0      0.0   \n",
       "CC(C)C   0.0   0.0   0.0   0.0   0.0   0.0  0.0      0.0      0.0      0.0   \n",
       "\n",
       "        D/Dtr06  D/Dtr07  D/Dtr08  D/Dtr09  D/Dtr10  D/Dtr11  D/Dtr12   Wap  \\\n",
       "C           0.0      0.0      0.0      0.0      0.0      0.0      0.0   0.0   \n",
       "CC          0.0      0.0      0.0      0.0      0.0      0.0      0.0   1.0   \n",
       "CCC         0.0      0.0      0.0      0.0      0.0      0.0      0.0   4.0   \n",
       "CCCC        0.0      0.0      0.0      0.0      0.0      0.0      0.0  10.0   \n",
       "CC(C)C      0.0      0.0      0.0      0.0      0.0      0.0      0.0   9.0   \n",
       "\n",
       "        S1K    S2K    S3K    PHI    PW2    PW3  PW4  PW5  MAXDN  MAXDP   DELS  \\\n",
       "C       1.0  0.000  0.000  0.000  0.000  0.000  0.0  0.0  0.000  0.000  0.000   \n",
       "CC      2.0  1.000  1.450  1.000  0.000  0.000  0.0  0.0  0.000  0.000  0.000   \n",
       "CCC     3.0  2.000  2.000  2.000  0.333  0.000  0.0  0.0  0.250  0.125  0.500   \n",
       "CCCC    4.0  3.000  3.378  3.000  0.417  0.167  0.0  0.0  0.181  0.181  0.722   \n",
       "CC(C)C  4.0  1.333  3.378  1.333  0.500  0.000  0.0  0.0  0.500  0.167  1.000   \n",
       "\n",
       "          TIE  Psi_i_s  Psi_i_A  Psi_i_0  Psi_i_1  Psi_i_t  Psi_i_0d  \\\n",
       "C       0.000    0.000    0.000    0.000    0.000    0.000     0.000   \n",
       "CC      0.134    4.000    2.000    1.414    0.500    0.405     0.402   \n",
       "CCC     0.728    5.500    1.833    2.231    1.155    0.342    -0.243   \n",
       "CCCC    1.802    7.000    1.750    3.047    1.821    0.288     0.144   \n",
       "CC(C)C  1.960    7.333    1.833    2.987    1.837    0.267     0.154   \n",
       "\n",
       "        Psi_i_1d  Psi_i_1s  Psi_e_A  Psi_e_0  Psi_e_t  Psi_e_0d  MWC01  MWC02  \\\n",
       "C          0.000     0.000    0.000    0.000    0.000     0.000  0.000  0.000   \n",
       "CC        -0.805     0.500    7.500    0.730    0.125     1.012  0.693  1.099   \n",
       "CCC        0.646     0.286    7.333    1.109    0.049    -0.747  1.099  1.946   \n",
       "CCCC      -0.454     0.165    7.250    1.488    0.019     0.495  1.386  2.398   \n",
       "CC(C)C    -0.455     0.164    7.333    1.481    0.019     0.497  1.386  2.565   \n",
       "\n",
       "        MWC03  MWC04  MWC05  MWC06  MWC07  MWC08  MWC09  MWC10  SRW02  SRW03  \\\n",
       "C       0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000  0.000    0.0   \n",
       "CC      1.099  1.099  1.099  1.099  1.099  1.099  1.099  1.099  1.099    0.0   \n",
       "CCC     2.197  2.565  2.833  3.219  3.497  3.892  4.174  4.575  1.609    0.0   \n",
       "CCCC    2.833  3.296  3.761  4.234  4.710  5.187  5.666  6.146  1.946    0.0   \n",
       "CC(C)C  2.944  3.611  4.007  4.691  5.094  5.784  6.188  6.880  1.946    0.0   \n",
       "\n",
       "        SRW04  SRW05  SRW06  SRW07  SRW08  SRW09  SRW10  MPC01  MPC02  MPC03  \\\n",
       "C       0.000    0.0  0.000    0.0  0.000    0.0  0.000  0.000  0.000  0.000   \n",
       "CC      1.099    0.0  1.099    0.0  1.099    0.0  1.099  0.693  0.000  0.000   \n",
       "CCC     2.197    0.0  2.833    0.0  3.497    0.0  4.174  1.099  0.693  0.000   \n",
       "CCCC    2.708    0.0  3.611    0.0  4.554    0.0  5.509  1.386  1.099  0.693   \n",
       "CC(C)C  2.944    0.0  4.007    0.0  5.094    0.0  6.188  1.386  1.386  0.000   \n",
       "\n",
       "        MPC04  MPC05  MPC06  MPC07  MPC08  MPC09  MPC10  piPC01  piPC02  \\\n",
       "C         0.0    0.0    0.0    0.0    0.0    0.0    0.0   0.000   0.000   \n",
       "CC        0.0    0.0    0.0    0.0    0.0    0.0    0.0   0.693   0.000   \n",
       "CCC       0.0    0.0    0.0    0.0    0.0    0.0    0.0   1.099   0.693   \n",
       "CCCC      0.0    0.0    0.0    0.0    0.0    0.0    0.0   1.386   1.099   \n",
       "CC(C)C    0.0    0.0    0.0    0.0    0.0    0.0    0.0   1.386   1.386   \n",
       "\n",
       "        piPC03  piPC04  piPC05  piPC06  piPC07  piPC08  piPC09  piPC10    TWC  \\\n",
       "C        0.000     0.0     0.0     0.0     0.0     0.0     0.0     0.0  0.693   \n",
       "CC       0.000     0.0     0.0     0.0     0.0     0.0     0.0     0.0  3.091   \n",
       "CCC      0.000     0.0     0.0     0.0     0.0     0.0     0.0     0.0  5.743   \n",
       "CCCC     0.693     0.0     0.0     0.0     0.0     0.0     0.0     0.0  7.100   \n",
       "CC(C)C   0.000     0.0     0.0     0.0     0.0     0.0     0.0     0.0  7.687   \n",
       "\n",
       "          TPC   piID  PCD    CID    BID    ISIZ     IAC    AAC    IDE    IDM  \\\n",
       "C       0.000  0.000  0.0  0.000  0.000  11.610   3.610  0.722  0.000  0.000   \n",
       "CC      1.386  1.386  0.0  1.386  1.386  24.000   6.490  0.811  0.000  0.000   \n",
       "CCC     1.946  1.946  0.0  1.777  1.606  38.054   9.299  0.845  0.918  1.500   \n",
       "CCCC    2.398  2.398  0.0  2.063  1.753  53.303  12.084  0.863  1.459  2.446   \n",
       "CC(C)C  2.398  2.398  0.0  2.045  1.788  53.303  12.084  0.863  1.000  2.503   \n",
       "\n",
       "         IDDE   IDDM   IDET    IDMT   IVDE   IVDM    S0K  HVcpx  HDcpx  \\\n",
       "C       0.000  0.000  0.000   0.000  0.000  0.000  0.000  0.000  0.000   \n",
       "CC      0.000  1.000  0.000   0.000  0.000  1.000  0.000  1.000  0.000   \n",
       "CCC     0.918  1.561  2.755   6.000  0.918  1.500  2.755  1.363  0.662   \n",
       "CCCC    1.000  1.971  8.755  24.464  1.000  1.918  4.000  1.750  0.906   \n",
       "CC(C)C  0.811  1.971  6.000  22.529  0.811  1.792  3.245  1.328  0.929   \n",
       "\n",
       "        Uindex  Vindex  Xindex  Yindex    IC0    IC1    IC2    IC3    IC4  \\\n",
       "C        0.000   0.000   0.000   0.000  0.722  0.722  0.258  0.000  0.000   \n",
       "CC       0.000   0.000   0.000   0.000  0.811  0.811  0.811  0.311  0.000   \n",
       "CCC      4.174   2.042   1.704   0.000  0.845  1.096  1.686  1.371  0.477   \n",
       "CCCC     6.056   1.089   1.328   3.132  0.863  1.149  1.842  1.842  1.441   \n",
       "CC(C)C   5.795   1.592   1.496   0.000  0.863  1.095  1.430  1.158  0.410   \n",
       "\n",
       "          IC5    TIC0    TIC1    TIC2    TIC3    TIC4   TIC5   SIC0   SIC1  \\\n",
       "C       0.000   3.610   3.610   1.288   0.000   0.000  0.000  0.311  0.311   \n",
       "CC      0.000   6.490   6.490   6.490   2.490   0.000  0.000  0.270  0.270   \n",
       "CCC     0.000   9.299  12.054  18.544  15.085   5.247  0.000  0.244  0.317   \n",
       "CCCC    0.524  12.084  16.084  25.793  25.793  20.178  7.334  0.227  0.302   \n",
       "CC(C)C  0.000  12.084  15.329  20.019  16.211   5.737  0.000  0.227  0.288   \n",
       "\n",
       "         SIC2   SIC3   SIC4   SIC5   CIC0   CIC1   CIC2   CIC3   CIC4   CIC5  \\\n",
       "C       0.111  0.000  0.000  0.000  1.600  1.600  2.064  0.000  0.000  0.000   \n",
       "CC      0.270  0.104  0.000  0.000  2.189  2.189  2.189  2.689  0.000  0.000   \n",
       "CCC     0.487  0.396  0.138  0.000  2.614  2.364  1.774  2.088  2.982  0.000   \n",
       "CCCC    0.484  0.484  0.379  0.138  2.944  2.659  1.965  1.965  2.366  3.283   \n",
       "CC(C)C  0.376  0.304  0.108  0.000  2.944  2.712  2.377  2.649  3.398  0.000   \n",
       "\n",
       "         BIC0   BIC1   BIC2   BIC3   BIC4   BIC5  ATS1m  ATS2m  ATS3m  ATS4m  \\\n",
       "C       0.361  0.361  0.129  0.000  0.000  0.000  0.290  0.042  0.000  0.000   \n",
       "CC      0.289  0.289  0.289  0.111  0.000  0.000  0.918  0.436  0.062  0.000   \n",
       "CCC     0.254  0.330  0.507  0.413  0.144  0.000  1.301  1.061  0.463  0.062   \n",
       "CCCC    0.233  0.310  0.498  0.498  0.389  0.142  1.577  1.443  1.083  0.463   \n",
       "CC(C)C  0.233  0.296  0.386  0.313  0.111  0.000  1.577  1.624  0.947  0.175   \n",
       "\n",
       "        ATS5m  ATS6m  ATS7m  ATS8m  ATS1v  ATS2v  ATS3v  ATS4v  ATS5v  ATS6v  \\\n",
       "C       0.000    0.0    0.0    0.0  0.720  0.348  0.000  0.000  0.000    0.0   \n",
       "CC      0.000    0.0    0.0    0.0  1.275  1.098  0.485  0.000  0.000    0.0   \n",
       "CCC     0.000    0.0    0.0    0.0  1.631  1.633  1.228  0.485  0.000    0.0   \n",
       "CCCC    0.062    0.0    0.0    0.0  1.892  1.980  1.748  1.228  0.485    0.0   \n",
       "CC(C)C  0.000    0.0    0.0    0.0  1.892  2.052  1.851  1.055  0.000    0.0   \n",
       "\n",
       "        ATS7v  ATS8v  ATS1e  ATS2e  ATS3e  ATS4e  ATS5e  ATS6e  ATS7e  ATS8e  \\\n",
       "C         0.0    0.0  1.562  1.844  0.000  0.000  0.000    0.0    0.0    0.0   \n",
       "CC        0.0    0.0  2.035  2.483  2.195  0.000  0.000    0.0    0.0    0.0   \n",
       "CCC       0.0    0.0  2.355  2.869  2.850  2.195  0.000    0.0    0.0    0.0   \n",
       "CCCC      0.0    0.0  2.597  3.148  3.243  2.850  2.195    0.0    0.0    0.0   \n",
       "CC(C)C    0.0    0.0  2.597  3.148  3.256  3.217  0.000    0.0    0.0    0.0   \n",
       "\n",
       "        ATS1p  ATS2p  ATS3p  ATS4p  ATS5p  ATS6p  ATS7p  ATS8p  ATS1i  ATS2i  \\\n",
       "C       0.925  0.626  0.000  0.000  0.000    0.0    0.0    0.0  1.763  2.277   \n",
       "CC      1.455  1.424  0.835  0.000  0.000    0.0    0.0    0.0  2.224  2.833   \n",
       "CCC     1.799  1.920  1.614  0.835  0.000    0.0    0.0    0.0  2.539  3.190   \n",
       "CCCC    2.055  2.250  2.095  1.614  0.835    0.0    0.0    0.0  2.777  3.452   \n",
       "CC(C)C  2.055  2.290  2.215  1.592  0.000    0.0    0.0    0.0  2.777  3.454   \n",
       "\n",
       "        ATS3i  ATS4i  ATS5i  ATS6i  ATS7i  ATS8i  ATSC1m  ATSC2m  ATSC3m  \\\n",
       "C       0.000  0.000  0.000    0.0    0.0    0.0   0.537   0.201   0.000   \n",
       "CC      2.648  0.000  0.000    0.0    0.0    0.0   1.416   1.258   0.472   \n",
       "CCC     3.248  2.648  0.000    0.0    0.0    0.0   2.219   2.544   1.747   \n",
       "CCCC    3.622  3.248  2.648    0.0    0.0    0.0   2.996   3.801   3.236   \n",
       "CC(C)C  3.580  3.698  0.000    0.0    0.0    0.0   2.996   3.955   3.698   \n",
       "\n",
       "        ATSC4m  ATSC5m  ATSC6m  ATSC7m  ...  F02[Cl-Cl]  F02[Cl-Br]  \\\n",
       "C        0.000   0.000     0.0     0.0  ...         0.0         0.0   \n",
       "CC       0.000   0.000     0.0     0.0  ...         0.0         0.0   \n",
       "CCC      0.562   0.000     0.0     0.0  ...         0.0         0.0   \n",
       "CCCC     1.849   0.616     0.0     0.0  ...         0.0         0.0   \n",
       "CC(C)C   1.849   0.000     0.0     0.0  ...         0.0         0.0   \n",
       "\n",
       "        F02[Cl-I]  F02[Br-Br]  F02[I-I]  F03[C-C]  F03[C-N]  F03[C-O]  \\\n",
       "C             0.0         0.0       0.0       0.0       0.0       0.0   \n",
       "CC            0.0         0.0       0.0       0.0       0.0       0.0   \n",
       "CCC           0.0         0.0       0.0       0.0       0.0       0.0   \n",
       "CCCC          0.0         0.0       0.0       1.0       0.0       0.0   \n",
       "CC(C)C        0.0         0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "        F03[C-S]  F03[C-F]  F03[C-Cl]  F03[C-Br]  F03[C-I]  F03[N-N]  \\\n",
       "C            0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CC           0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CCC          0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CCCC         0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CC(C)C       0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "\n",
       "        F03[N-O]  F03[N-S]  F03[N-F]  F03[N-Cl]  F03[N-Br]  F03[O-O]  \\\n",
       "C            0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CC           0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CCC          0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CCCC         0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CC(C)C       0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "\n",
       "        F03[O-S]  F03[O-F]  F03[O-Cl]  F03[O-Br]  F03[O-I]  F03[S-S]  \\\n",
       "C            0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CC           0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CCC          0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CCCC         0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CC(C)C       0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "\n",
       "        F03[S-F]  F03[S-Cl]  F03[F-F]  F03[F-Cl]  F03[F-Br]  F03[Cl-Cl]  \\\n",
       "C            0.0        0.0       0.0        0.0        0.0         0.0   \n",
       "CC           0.0        0.0       0.0        0.0        0.0         0.0   \n",
       "CCC          0.0        0.0       0.0        0.0        0.0         0.0   \n",
       "CCCC         0.0        0.0       0.0        0.0        0.0         0.0   \n",
       "CC(C)C       0.0        0.0       0.0        0.0        0.0         0.0   \n",
       "\n",
       "        F03[Cl-Br]  F03[Br-Br]  F04[C-C]  F04[C-N]  F04[C-O]  F04[C-S]  \\\n",
       "C              0.0         0.0       0.0       0.0       0.0       0.0   \n",
       "CC             0.0         0.0       0.0       0.0       0.0       0.0   \n",
       "CCC            0.0         0.0       0.0       0.0       0.0       0.0   \n",
       "CCCC           0.0         0.0       0.0       0.0       0.0       0.0   \n",
       "CC(C)C         0.0         0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "        F04[C-F]  F04[C-Cl]  F04[C-Br]  F04[C-I]  F04[N-N]  F04[N-O]  \\\n",
       "C            0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "CC           0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "CCC          0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "CCCC         0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "CC(C)C       0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "\n",
       "        F04[N-S]  F04[N-F]  F04[N-Cl]  F04[N-Br]  F04[N-I]  F04[O-O]  \\\n",
       "C            0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CC           0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CCC          0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CCCC         0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CC(C)C       0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "\n",
       "        F04[O-S]  F04[O-F]  F04[O-Cl]  F04[O-Br]  F04[O-I]  F04[S-S]  \\\n",
       "C            0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CC           0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CCC          0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CCCC         0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CC(C)C       0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "\n",
       "        F04[S-F]  F04[S-Cl]  F04[F-F]  F04[F-Cl]  F04[F-Br]  F04[Cl-Cl]  \\\n",
       "C            0.0        0.0       0.0        0.0        0.0         0.0   \n",
       "CC           0.0        0.0       0.0        0.0        0.0         0.0   \n",
       "CCC          0.0        0.0       0.0        0.0        0.0         0.0   \n",
       "CCCC         0.0        0.0       0.0        0.0        0.0         0.0   \n",
       "CC(C)C       0.0        0.0       0.0        0.0        0.0         0.0   \n",
       "\n",
       "        F04[Cl-Br]  F04[Br-Br]  F04[I-I]  F05[C-C]  F05[C-N]  F05[C-O]  \\\n",
       "C              0.0         0.0       0.0       0.0       0.0       0.0   \n",
       "CC             0.0         0.0       0.0       0.0       0.0       0.0   \n",
       "CCC            0.0         0.0       0.0       0.0       0.0       0.0   \n",
       "CCCC           0.0         0.0       0.0       0.0       0.0       0.0   \n",
       "CC(C)C         0.0         0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "        F05[C-S]  F05[C-F]  F05[C-Cl]  F05[C-Br]  F05[C-I]  F05[N-N]  \\\n",
       "C            0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CC           0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CCC          0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CCCC         0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CC(C)C       0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "\n",
       "        F05[N-O]  F05[N-S]  F05[N-F]  F05[N-Cl]  F05[N-Br]  F05[N-I]  \\\n",
       "C            0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CC           0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CCC          0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CCCC         0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CC(C)C       0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "\n",
       "        F05[O-O]  F05[O-S]  F05[O-F]  F05[O-Cl]  F05[O-Br]  F05[S-S]  \\\n",
       "C            0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CC           0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CCC          0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CCCC         0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CC(C)C       0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "\n",
       "        F05[S-F]  F05[S-Cl]  F05[F-F]  F05[F-Cl]  F05[F-Br]  F05[Cl-Cl]  \\\n",
       "C            0.0        0.0       0.0        0.0        0.0         0.0   \n",
       "CC           0.0        0.0       0.0        0.0        0.0         0.0   \n",
       "CCC          0.0        0.0       0.0        0.0        0.0         0.0   \n",
       "CCCC         0.0        0.0       0.0        0.0        0.0         0.0   \n",
       "CC(C)C       0.0        0.0       0.0        0.0        0.0         0.0   \n",
       "\n",
       "        F05[Cl-Br]  F05[Br-Br]  F06[C-C]  F06[C-N]  F06[C-O]  F06[C-S]  \\\n",
       "C              0.0         0.0       0.0       0.0       0.0       0.0   \n",
       "CC             0.0         0.0       0.0       0.0       0.0       0.0   \n",
       "CCC            0.0         0.0       0.0       0.0       0.0       0.0   \n",
       "CCCC           0.0         0.0       0.0       0.0       0.0       0.0   \n",
       "CC(C)C         0.0         0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "        F06[C-F]  F06[C-Cl]  F06[C-Br]  F06[C-I]  F06[N-N]  F06[N-O]  \\\n",
       "C            0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "CC           0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "CCC          0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "CCCC         0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "CC(C)C       0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "\n",
       "        F06[N-S]  F06[N-F]  F06[N-Cl]  F06[N-Br]  F06[N-I]  F06[O-O]  \\\n",
       "C            0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CC           0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CCC          0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CCCC         0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CC(C)C       0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "\n",
       "        F06[O-S]  F06[O-F]  F06[O-Cl]  F06[O-Br]  F06[O-I]  F06[S-S]  \\\n",
       "C            0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CC           0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CCC          0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CCCC         0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "CC(C)C       0.0       0.0        0.0        0.0       0.0       0.0   \n",
       "\n",
       "        F06[S-F]  F06[S-Cl]  F06[F-F]  F06[F-Cl]  F06[Cl-Cl]  F06[Cl-Br]  \\\n",
       "C            0.0        0.0       0.0        0.0         0.0         0.0   \n",
       "CC           0.0        0.0       0.0        0.0         0.0         0.0   \n",
       "CCC          0.0        0.0       0.0        0.0         0.0         0.0   \n",
       "CCCC         0.0        0.0       0.0        0.0         0.0         0.0   \n",
       "CC(C)C       0.0        0.0       0.0        0.0         0.0         0.0   \n",
       "\n",
       "        F06[Br-Br]  F07[C-C]  F07[C-N]  F07[C-O]  F07[C-S]  F07[C-F]  \\\n",
       "C              0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "CC             0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "CCC            0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "CCCC           0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "CC(C)C         0.0       0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "        F07[C-Cl]  F07[C-Br]  F07[C-I]  F07[N-N]  F07[N-O]  F07[N-S]  \\\n",
       "C             0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "CC            0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "CCC           0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "CCCC          0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "CC(C)C        0.0        0.0       0.0       0.0       0.0       0.0   \n",
       "\n",
       "        F07[N-F]  F07[N-Cl]  F07[N-Br]  F07[O-O]  F07[O-S]  F07[O-F]  \\\n",
       "C            0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "CC           0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "CCC          0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "CCCC         0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "CC(C)C       0.0        0.0        0.0       0.0       0.0       0.0   \n",
       "\n",
       "        F07[O-Cl]  F07[O-Br]  F07[S-S]  F07[S-F]  F07[S-Cl]  F07[F-F]  \\\n",
       "C             0.0        0.0       0.0       0.0        0.0       0.0   \n",
       "CC            0.0        0.0       0.0       0.0        0.0       0.0   \n",
       "CCC           0.0        0.0       0.0       0.0        0.0       0.0   \n",
       "CCCC          0.0        0.0       0.0       0.0        0.0       0.0   \n",
       "CC(C)C        0.0        0.0       0.0       0.0        0.0       0.0   \n",
       "\n",
       "        F07[F-Cl]  F07[Cl-Cl]  F07[Cl-Br]  F07[Br-Br]  F08[C-C]  F08[C-N]  \\\n",
       "C             0.0         0.0         0.0         0.0       0.0       0.0   \n",
       "CC            0.0         0.0         0.0         0.0       0.0       0.0   \n",
       "CCC           0.0         0.0         0.0         0.0       0.0       0.0   \n",
       "CCCC          0.0         0.0         0.0         0.0       0.0       0.0   \n",
       "CC(C)C        0.0         0.0         0.0         0.0       0.0       0.0   \n",
       "\n",
       "        F08[C-O]  F08[C-S]  F08[C-F]  F08[C-Cl]  F08[C-Br]  F08[C-I]  \\\n",
       "C            0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CC           0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CCC          0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CCCC         0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CC(C)C       0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "\n",
       "        F08[N-N]  F08[N-O]  F08[N-S]  F08[N-F]  F08[N-Cl]  F08[N-Br]  \\\n",
       "C            0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "CC           0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "CCC          0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "CCCC         0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "CC(C)C       0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "\n",
       "        F08[O-O]  F08[O-S]  F08[O-F]  F08[O-Cl]  F08[O-Br]  F08[S-Cl]  \\\n",
       "C            0.0       0.0       0.0        0.0        0.0        0.0   \n",
       "CC           0.0       0.0       0.0        0.0        0.0        0.0   \n",
       "CCC          0.0       0.0       0.0        0.0        0.0        0.0   \n",
       "CCCC         0.0       0.0       0.0        0.0        0.0        0.0   \n",
       "CC(C)C       0.0       0.0       0.0        0.0        0.0        0.0   \n",
       "\n",
       "        F08[F-F]  F08[F-Cl]  F08[Cl-Cl]  F08[Cl-Br]  F08[Br-Br]  F09[C-C]  \\\n",
       "C            0.0        0.0         0.0         0.0         0.0       0.0   \n",
       "CC           0.0        0.0         0.0         0.0         0.0       0.0   \n",
       "CCC          0.0        0.0         0.0         0.0         0.0       0.0   \n",
       "CCCC         0.0        0.0         0.0         0.0         0.0       0.0   \n",
       "CC(C)C       0.0        0.0         0.0         0.0         0.0       0.0   \n",
       "\n",
       "        F09[C-N]  F09[C-O]  F09[C-S]  F09[C-F]  F09[C-Cl]  F09[C-Br]  \\\n",
       "C            0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "CC           0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "CCC          0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "CCCC         0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "CC(C)C       0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "\n",
       "        F09[C-I]  F09[N-N]  F09[N-O]  F09[N-S]  F09[N-F]  F09[N-Cl]  \\\n",
       "C            0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "CC           0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "CCC          0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "CCCC         0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "CC(C)C       0.0       0.0       0.0       0.0       0.0        0.0   \n",
       "\n",
       "        F09[N-Br]  F09[O-O]  F09[O-S]  F09[O-F]  F09[O-Cl]  F09[O-Br]  \\\n",
       "C             0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "CC            0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "CCC           0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "CCCC          0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "CC(C)C        0.0       0.0       0.0       0.0        0.0        0.0   \n",
       "\n",
       "        F09[F-F]  F09[F-Cl]  F09[Cl-Cl]  F09[Br-Br]  F10[C-C]  F10[C-N]  \\\n",
       "C            0.0        0.0         0.0         0.0       0.0       0.0   \n",
       "CC           0.0        0.0         0.0         0.0       0.0       0.0   \n",
       "CCC          0.0        0.0         0.0         0.0       0.0       0.0   \n",
       "CCCC         0.0        0.0         0.0         0.0       0.0       0.0   \n",
       "CC(C)C       0.0        0.0         0.0         0.0       0.0       0.0   \n",
       "\n",
       "        F10[C-O]  F10[C-S]  F10[C-F]  F10[C-Cl]  F10[C-Br]  F10[C-I]  \\\n",
       "C            0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CC           0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CCC          0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CCCC         0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "CC(C)C       0.0       0.0       0.0        0.0        0.0       0.0   \n",
       "\n",
       "        F10[N-N]  F10[N-O]  F10[N-S]  F10[N-F]  F10[N-Cl]  F10[O-O]  F10[O-S]  \\\n",
       "C            0.0       0.0       0.0       0.0        0.0       0.0       0.0   \n",
       "CC           0.0       0.0       0.0       0.0        0.0       0.0       0.0   \n",
       "CCC          0.0       0.0       0.0       0.0        0.0       0.0       0.0   \n",
       "CCCC         0.0       0.0       0.0       0.0        0.0       0.0       0.0   \n",
       "CC(C)C       0.0       0.0       0.0       0.0        0.0       0.0       0.0   \n",
       "\n",
       "        F10[O-F]  F10[O-Cl]  F10[O-Br]  F10[S-F]  F10[F-F]  F10[F-Cl]  \\\n",
       "C            0.0        0.0        0.0       0.0       0.0        0.0   \n",
       "CC           0.0        0.0        0.0       0.0       0.0        0.0   \n",
       "CCC          0.0        0.0        0.0       0.0       0.0        0.0   \n",
       "CCCC         0.0        0.0        0.0       0.0       0.0        0.0   \n",
       "CC(C)C       0.0        0.0        0.0       0.0       0.0        0.0   \n",
       "\n",
       "        F10[Cl-Cl]  F10[Br-Br]   Uc   Ui     Hy  TPSA(NO)  TPSA(Tot)  MLOGP  \\\n",
       "C              0.0         0.0  0.0  0.0  0.000       0.0        0.0  1.115   \n",
       "CC             0.0         0.0  0.0  0.0 -0.631       0.0        0.0  1.757   \n",
       "CCC            0.0         0.0  0.0  0.0 -0.792       0.0        0.0  2.276   \n",
       "CCCC           0.0         0.0  0.0  0.0 -0.861       0.0        0.0  2.729   \n",
       "CC(C)C         0.0         0.0  0.0  0.0 -0.861       0.0        0.0  2.729   \n",
       "\n",
       "        MLOGP2    SAtot  SAacc  SAdon       Vx  VvdwMG  VvdwZAZ    PDI  \\\n",
       "C        1.243   62.200    0.0    0.0   41.445  20.363    25.86  0.666   \n",
       "CC       3.085   88.277    0.0    0.0   64.850  29.955    43.16  0.735   \n",
       "CCC      5.180  114.354    0.0    0.0   88.256  39.547    60.46  0.772   \n",
       "CCCC     7.447  140.430    0.0    0.0  111.661  49.140    77.76  0.795   \n",
       "CC(C)C   7.447  144.187    0.0    0.0  111.661  49.140    77.76  0.774   \n",
       "\n",
       "        BLTF96  BLTD48  BLTA96  cRo5  DLS_01  DLS_02  DLS_03  DLS_04  DLS_05  \\\n",
       "C        -2.34   -2.38   -2.35   1.0     1.0    0.50    0.83     0.2     0.0   \n",
       "CC       -2.88   -2.99   -2.99   1.0     1.0    0.50    0.83     0.4     0.5   \n",
       "CCC      -3.32   -3.48   -3.51   1.0     1.0    0.50    0.83     0.4     0.5   \n",
       "CCCC     -3.71   -3.91   -3.96   1.0     1.0    0.67    0.83     0.4     0.5   \n",
       "CC(C)C   -3.71   -3.91   -3.96   1.0     1.0    0.50    0.83     0.4     0.5   \n",
       "\n",
       "        DLS_06  DLS_07  DLS_cons  LLS_01  LLS_02  Index  \n",
       "C          1.0     1.0      0.65     1.0    0.88      0  \n",
       "CC         1.0     1.0      0.75     1.0    0.88      1  \n",
       "CCC        1.0     1.0      0.75     1.0    0.88      2  \n",
       "CCCC       1.0     1.0      0.77     1.0    0.88      3  \n",
       "CC(C)C     1.0     1.0      0.75     1.0    0.88      4  \n",
       "\n",
       "[5 rows x 1479 columns]"
      ]
     },
     "execution_count": 31,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_sorted = df.sort_values(by=['Index'])\n",
    "df_sorted.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-12-10T19:31:24.533941Z",
     "start_time": "2019-12-10T19:31:21.339441Z"
    }
   },
   "outputs": [],
   "source": [
    "df_sorted.to_csv('filtered_organics_desc_kh.csv')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Principal Component Analysis"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 63,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-12-02T17:15:04.651751Z",
     "start_time": "2019-12-02T17:15:04.552989Z"
    }
   },
   "outputs": [],
   "source": [
    "from sklearn.preprocessing import StandardScaler\n",
    "pca_init = pd.concat([desc_df_2, const_df_2.Kh_mean], axis=1)\n",
    "pca_init.dropna(axis=0, how='any', inplace=True)\n",
    "x = pca_init.drop('Kh_mean', axis=1).values\n",
    "y = pca_init.Kh_mean.values #target\n",
    "\n",
    "#standardizing features\n",
    "#converts to unit scale (mean=0, variance=1)\n",
    "# = StandardScaler().fit_transform(x)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 64,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-12-02T17:15:10.547929Z",
     "start_time": "2019-12-02T17:15:10.298767Z"
    }
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(2068, 50)"
      ]
     },
     "execution_count": 64,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from sklearn.decomposition import PCA\n",
    "\n",
    "#no particular meaning assigned to each component\n",
    "#just reducing dimensionality\n",
    "pca = PCA(n_components=50)\n",
    "\n",
    "principal_components = pca.fit_transform(x)\n",
    "\n",
    "principal_df = pd.DataFrame(data=principal_components)\n",
    "principal_df.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 65,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-12-02T17:15:16.157401Z",
     "start_time": "2019-12-02T17:15:16.149380Z"
    }
   },
   "outputs": [],
   "source": [
    "principal_df['Constant'] = list(y)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 66,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2019-12-02T17:15:21.761149Z",
     "start_time": "2019-12-02T17:15:21.541310Z"
    }
   },
   "outputs": [],
   "source": [
    "principal_df.to_csv('pca_2_12.csv')"
   ]
  }
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