REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2nxx_1_D DATA FIRST_RESID 180 DATA SEQUENCE DMPLERIIEA EKRVECNDPL VALVVNENNT TVNNICQATH KQLFQLVQWA DATA SEQUENCE KLVPHFTSLP LTDQVQLLRA GWNELLIAAF SHRSMQAQDA IVLATGLTVN DATA SEQUENCE KSTAHAVGVG NIYDRVLSEL VNKMKEMKMD KTELGCLRAI ILYNPDVRGI DATA SEQUENCE KSVQEVEMLR EKIYGVLEEY TRTTHPNEPG RFAKLLLRLP ALRSIGLKCL DATA SEQUENCE EHLFFFKLIG DVPIDTFLME MLEGTTD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 180 D HA 0.000 nan 4.640 nan 0.000 0.175 180 D C 0.000 176.365 176.300 0.109 0.000 2.045 180 D CA 0.000 54.026 54.000 0.043 0.000 0.868 180 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 181 M N 1.614 121.246 119.600 0.055 0.000 2.325 181 M HA 0.350 4.830 4.480 0.000 0.000 0.305 181 M C -2.681 173.650 176.300 0.052 0.000 1.047 181 M CA -1.614 53.726 55.300 0.066 0.000 0.981 181 M CB 0.584 33.201 32.600 0.028 0.000 1.307 181 M HN -0.256 nan 8.290 nan 0.000 0.418 182 P HA -0.011 nan 4.420 nan 0.000 0.261 182 P C 0.916 178.227 177.300 0.017 0.000 1.203 182 P CA -0.129 62.988 63.100 0.028 0.000 0.767 182 P CB 0.454 32.162 31.700 0.014 0.000 0.785 183 L N 4.542 125.778 121.223 0.021 0.000 2.362 183 L HA -0.138 4.202 4.340 0.000 0.000 0.219 183 L C 1.500 178.366 176.870 -0.007 0.000 1.134 183 L CA 1.770 56.615 54.840 0.008 0.000 0.807 183 L CB -0.774 41.305 42.059 0.033 0.000 0.927 183 L HN 0.324 nan 8.230 nan 0.000 0.447 184 E N -1.016 119.185 120.200 0.002 0.000 2.051 184 E HA -0.169 4.181 4.350 0.000 0.000 0.189 184 E C 2.188 178.776 176.600 -0.020 0.000 0.979 184 E CA 0.649 57.047 56.400 -0.003 0.000 0.803 184 E CB -0.179 29.523 29.700 0.003 0.000 0.761 184 E HN 0.202 nan 8.360 nan 0.000 0.451 185 R N 1.050 121.534 120.500 -0.026 0.000 2.103 185 R HA -0.102 4.238 4.340 0.000 0.000 0.242 185 R C 2.091 178.352 176.300 -0.066 0.000 1.142 185 R CA 1.248 57.319 56.100 -0.048 0.000 0.960 185 R CB -0.409 29.861 30.300 -0.049 0.000 0.858 185 R HN 0.229 nan 8.270 nan 0.000 0.439 186 I N 0.142 120.681 120.570 -0.051 0.000 2.202 186 I HA -0.228 3.942 4.170 0.000 0.000 0.242 186 I C 1.875 177.971 176.117 -0.034 0.000 1.091 186 I CA 1.071 62.339 61.300 -0.054 0.000 1.368 186 I CB -0.403 37.577 38.000 -0.033 0.000 1.058 186 I HN 0.167 nan 8.210 nan 0.000 0.410 187 I N -0.248 120.299 120.570 -0.038 0.000 2.454 187 I HA -0.202 3.968 4.170 0.000 0.000 0.254 187 I C 2.249 178.358 176.117 -0.012 0.000 1.156 187 I CA 1.566 62.847 61.300 -0.032 0.000 1.433 187 I CB -0.741 37.239 38.000 -0.033 0.000 1.082 187 I HN 0.113 nan 8.210 nan 0.000 0.432 188 E N 1.958 122.146 120.200 -0.020 0.000 2.028 188 E HA -0.096 4.255 4.350 0.000 0.000 0.191 188 E C 2.266 178.856 176.600 -0.017 0.000 0.988 188 E CA 1.821 58.209 56.400 -0.019 0.000 0.799 188 E CB -0.648 29.032 29.700 -0.033 0.000 0.755 188 E HN 0.500 nan 8.360 nan 0.000 0.447 189 A N 0.451 123.241 122.820 -0.051 0.000 1.948 189 A HA -0.247 4.073 4.320 0.000 0.000 0.220 189 A C 2.196 179.860 177.584 0.133 0.000 1.177 189 A CA 2.120 54.113 52.037 -0.073 0.000 0.636 189 A CB -0.784 18.025 19.000 -0.318 0.000 0.815 189 A HN 0.346 nan 8.150 nan 0.000 0.449 190 E N -0.467 119.833 120.200 0.168 0.000 2.285 190 E HA -0.058 4.292 4.350 0.000 0.000 0.194 190 E C 1.904 178.540 176.600 0.060 0.000 0.997 190 E CA 1.214 57.718 56.400 0.174 0.000 0.845 190 E CB -0.093 29.656 29.700 0.082 0.000 0.782 190 E HN 0.655 nan 8.360 nan 0.000 0.491 191 K N -0.188 120.237 120.400 0.040 0.000 2.067 191 K HA -0.070 4.250 4.320 0.000 0.000 0.203 191 K C 2.114 178.730 176.600 0.026 0.000 1.048 191 K CA 0.696 56.996 56.287 0.023 0.000 0.954 191 K CB -0.019 32.490 32.500 0.015 0.000 0.737 191 K HN -0.104 nan 8.250 nan 0.000 0.444 192 R N 0.499 121.013 120.500 0.024 0.000 2.211 192 R HA -0.085 4.255 4.340 0.000 0.000 0.240 192 R C 1.255 177.572 176.300 0.028 0.000 1.144 192 R CA 1.384 57.496 56.100 0.019 0.000 0.992 192 R CB -0.113 30.188 30.300 0.001 0.000 0.869 192 R HN 0.122 nan 8.270 nan 0.000 0.462 193 V N 0.058 119.994 119.914 0.037 0.000 3.643 193 V HA 0.089 4.209 4.120 0.000 0.000 0.280 193 V C 0.311 176.414 176.094 0.015 0.000 1.351 193 V CA -0.147 62.169 62.300 0.026 0.000 1.073 193 V CB -0.166 31.673 31.823 0.027 0.000 0.863 193 V HN 0.326 nan 8.190 nan 0.000 0.436 194 E N 1.158 121.368 120.200 0.017 0.000 2.918 194 E HA -0.143 4.207 4.350 0.000 0.000 0.232 194 E C -0.131 176.483 176.600 0.023 0.000 1.073 194 E CA -0.102 56.307 56.400 0.015 0.000 0.949 194 E CB -0.068 29.644 29.700 0.021 0.000 0.937 194 E HN 0.546 nan 8.360 nan 0.000 0.536 195 C N 5.745 125.058 119.300 0.022 0.000 2.463 195 C HA 0.450 4.910 4.460 0.000 0.000 0.380 195 C C -0.287 174.723 174.990 0.033 0.000 1.264 195 C CA -0.455 58.580 59.018 0.028 0.000 2.161 195 C CB 0.112 27.868 27.740 0.026 0.000 2.515 195 C HN 0.846 nan 8.230 nan 0.000 0.565 196 N N 3.636 122.355 118.700 0.030 0.000 3.547 196 N HA 0.144 4.884 4.740 0.000 0.000 0.203 196 N C -1.058 174.466 175.510 0.024 0.000 1.410 196 N CA -0.065 53.003 53.050 0.030 0.000 0.811 196 N CB 0.798 39.305 38.487 0.033 0.000 1.665 196 N HN 0.840 nan 8.380 nan 0.000 0.686 197 D N 0.627 121.039 120.400 0.020 0.000 3.041 197 D HA 0.334 4.975 4.640 0.000 0.000 0.201 197 D C -0.970 175.338 176.300 0.013 0.000 1.432 197 D CA 0.380 54.390 54.000 0.016 0.000 1.469 197 D CB -0.385 40.424 40.800 0.015 0.000 1.051 197 D HN 0.373 nan 8.370 nan 0.000 0.203 198 P HA 0.449 nan 4.420 nan 0.000 0.299 198 P C -0.358 176.947 177.300 0.009 0.000 1.363 198 P CA 0.069 63.174 63.100 0.008 0.000 0.837 198 P CB 1.566 33.268 31.700 0.003 0.000 2.115 199 L N -0.976 120.250 121.223 0.005 0.000 2.436 199 L HA 0.162 4.502 4.340 0.000 0.000 0.298 199 L C -1.376 175.495 176.870 0.002 0.000 1.267 199 L CA -0.006 54.837 54.840 0.006 0.000 0.646 199 L CB -0.471 41.594 42.059 0.010 0.000 0.954 199 L HN -0.157 nan 8.230 nan 0.000 0.516 200 V N 1.853 121.764 119.914 -0.004 0.000 2.405 200 V HA 0.637 4.757 4.120 0.000 0.000 0.264 200 V C 1.365 177.451 176.094 -0.013 0.000 1.048 200 V CA 0.263 62.557 62.300 -0.009 0.000 0.966 200 V CB 0.759 32.575 31.823 -0.013 0.000 1.015 200 V HN 0.591 nan 8.190 nan 0.000 0.477 201 A N 5.609 128.422 122.820 -0.011 0.000 2.498 201 A HA 0.437 4.757 4.320 0.000 0.000 0.239 201 A C -0.227 177.341 177.584 -0.026 0.000 1.068 201 A CA -0.231 51.797 52.037 -0.015 0.000 0.766 201 A CB 0.158 19.153 19.000 -0.010 0.000 1.003 201 A HN 0.813 nan 8.150 nan 0.000 0.497 202 L N 3.121 124.322 121.223 -0.036 0.000 2.426 202 L HA 0.401 4.741 4.340 0.000 0.000 0.271 202 L C -0.087 176.755 176.870 -0.047 0.000 1.169 202 L CA 0.429 55.240 54.840 -0.049 0.000 0.836 202 L CB 1.099 43.117 42.059 -0.068 0.000 1.112 202 L HN 0.417 nan 8.230 nan 0.000 0.465 203 V N 5.689 125.575 119.914 -0.047 0.000 2.364 203 V HA 0.185 4.305 4.120 0.000 0.000 0.272 203 V C 0.325 176.387 176.094 -0.054 0.000 1.036 203 V CA -0.568 61.708 62.300 -0.041 0.000 0.880 203 V CB 1.161 32.964 31.823 -0.032 0.000 0.991 203 V HN 0.627 nan 8.190 nan 0.000 0.460 204 V N 2.347 122.229 119.914 -0.053 0.000 2.052 204 V HA 0.471 4.591 4.120 0.000 0.000 0.281 204 V C 0.133 176.201 176.094 -0.043 0.000 1.668 204 V CA -0.039 62.221 62.300 -0.068 0.000 1.621 204 V CB -1.513 30.277 31.823 -0.055 0.000 1.488 204 V HN 0.807 nan 8.190 nan 0.000 0.513 205 N N 1.512 120.187 118.700 -0.041 0.000 2.416 205 N HA 0.359 5.099 4.740 0.000 0.000 0.276 205 N C -0.208 175.286 175.510 -0.027 0.000 1.261 205 N CA -0.645 52.389 53.050 -0.027 0.000 0.790 205 N CB 2.165 40.640 38.487 -0.020 0.000 1.554 205 N HN 0.474 nan 8.380 nan 0.000 0.481 206 E N 0.209 120.398 120.200 -0.019 0.000 2.296 206 E HA -0.014 4.336 4.350 0.000 0.000 0.196 206 E C 0.015 176.605 176.600 -0.016 0.000 1.143 206 E CA -0.075 56.315 56.400 -0.017 0.000 1.145 206 E CB -0.610 29.083 29.700 -0.012 0.000 1.215 206 E HN 0.421 nan 8.360 nan 0.000 0.447 207 N N 1.515 120.204 118.700 -0.018 0.000 2.523 207 N HA -0.166 4.574 4.740 0.000 0.000 0.208 207 N C 0.398 175.898 175.510 -0.017 0.000 1.313 207 N CA 0.212 53.252 53.050 -0.016 0.000 0.853 207 N CB -0.575 37.903 38.487 -0.016 0.000 1.090 207 N HN 0.138 nan 8.380 nan 0.000 0.463 208 N N -2.052 116.638 118.700 -0.018 0.000 2.628 208 N HA -0.304 4.436 4.740 0.000 0.000 0.247 208 N C -0.535 174.963 175.510 -0.020 0.000 1.157 208 N CA 1.764 54.803 53.050 -0.018 0.000 0.729 208 N CB -1.869 36.609 38.487 -0.015 0.000 1.083 208 N HN 0.428 nan 8.380 nan 0.000 0.554 209 T N -1.067 113.474 114.554 -0.021 0.000 3.098 209 T HA 0.031 4.381 4.350 0.000 0.000 0.246 209 T C 1.910 176.594 174.700 -0.027 0.000 0.983 209 T CA 1.355 63.442 62.100 -0.022 0.000 1.094 209 T CB -0.267 68.589 68.868 -0.020 0.000 1.035 209 T HN 0.585 nan 8.240 nan 0.000 0.456 210 T N 1.528 116.064 114.554 -0.030 0.000 2.803 210 T HA -0.080 4.270 4.350 0.000 0.000 0.269 210 T C 1.974 176.651 174.700 -0.038 0.000 1.052 210 T CA 0.977 63.055 62.100 -0.038 0.000 1.136 210 T CB -1.009 67.832 68.868 -0.044 0.000 0.864 210 T HN 0.153 nan 8.240 nan 0.000 0.467 211 V N 2.637 122.531 119.914 -0.032 0.000 2.594 211 V HA -0.132 3.988 4.120 0.000 0.000 0.253 211 V C 2.492 178.570 176.094 -0.027 0.000 1.069 211 V CA 1.693 63.976 62.300 -0.028 0.000 1.082 211 V CB -0.714 31.096 31.823 -0.022 0.000 0.680 211 V HN 0.592 nan 8.190 nan 0.000 0.469 212 N N -0.118 118.564 118.700 -0.029 0.000 2.402 212 N HA -0.016 4.724 4.740 0.000 0.000 0.174 212 N C 1.618 177.110 175.510 -0.030 0.000 1.027 212 N CA 0.537 53.570 53.050 -0.029 0.000 0.891 212 N CB -0.240 38.230 38.487 -0.028 0.000 1.016 212 N HN 0.462 nan 8.380 nan 0.000 0.439 213 N N 1.537 120.217 118.700 -0.033 0.000 2.188 213 N HA 0.016 4.756 4.740 0.000 0.000 0.184 213 N C 1.877 177.356 175.510 -0.050 0.000 1.018 213 N CA 0.576 53.603 53.050 -0.038 0.000 0.858 213 N CB 0.086 38.549 38.487 -0.039 0.000 0.989 213 N HN 0.275 nan 8.380 nan 0.000 0.426 214 I N 0.220 120.757 120.570 -0.054 0.000 2.193 214 I HA -0.230 3.940 4.170 0.000 0.000 0.240 214 I C 2.687 178.769 176.117 -0.059 0.000 1.084 214 I CA 0.576 61.834 61.300 -0.070 0.000 1.365 214 I CB -0.304 37.663 38.000 -0.056 0.000 1.064 214 I HN 0.183 nan 8.210 nan 0.000 0.410 215 C N 0.823 120.104 119.300 -0.032 0.000 2.413 215 C HA -0.222 4.238 4.460 0.000 0.000 0.277 215 C C 2.925 177.919 174.990 0.007 0.000 1.265 215 C CA 1.619 60.629 59.018 -0.013 0.000 1.752 215 C CB -0.790 26.939 27.740 -0.018 0.000 1.998 215 C HN 0.506 nan 8.230 nan 0.000 0.489 216 Q N 1.112 120.910 119.800 -0.004 0.000 2.046 216 Q HA 0.043 4.383 4.340 0.000 0.000 0.200 216 Q C 2.296 178.310 176.000 0.023 0.000 0.975 216 Q CA 2.568 58.384 55.803 0.023 0.000 0.836 216 Q CB -0.685 28.053 28.738 0.001 0.000 0.896 216 Q HN 0.673 nan 8.270 nan 0.000 0.428 217 A N -0.531 122.266 122.820 -0.039 0.000 1.917 217 A HA -0.234 4.086 4.320 0.000 0.000 0.219 217 A C 2.309 179.818 177.584 -0.125 0.000 1.182 217 A CA 2.187 54.168 52.037 -0.093 0.000 0.633 217 A CB -1.232 17.673 19.000 -0.159 0.000 0.819 217 A HN 0.510 nan 8.150 nan 0.000 0.448 218 T N -1.407 113.074 114.554 -0.121 0.000 2.614 218 T HA -0.186 4.164 4.350 0.000 0.000 0.263 218 T C 1.884 176.619 174.700 0.059 0.000 1.055 218 T CA 1.910 63.958 62.100 -0.086 0.000 1.162 218 T CB -0.565 68.301 68.868 -0.004 0.000 0.863 218 T HN 0.766 nan 8.240 nan 0.000 0.414 219 H N 1.256 120.343 119.070 0.028 0.000 2.321 219 H HA -0.089 4.467 4.556 0.000 0.000 0.295 219 H C 2.314 177.725 175.328 0.139 0.000 1.102 219 H CA 2.229 58.334 56.048 0.095 0.000 1.266 219 H CB -0.117 29.675 29.762 0.051 0.000 1.363 219 H HN 0.263 nan 8.280 nan 0.000 0.492 220 K N -0.444 119.991 120.400 0.057 0.000 2.057 220 K HA -0.223 4.097 4.320 0.000 0.000 0.206 220 K C 2.408 179.034 176.600 0.042 0.000 1.050 220 K CA 1.583 57.898 56.287 0.046 0.000 0.935 220 K CB -0.055 32.482 32.500 0.061 0.000 0.715 220 K HN 0.291 nan 8.250 nan 0.000 0.439 221 Q N 0.853 120.658 119.800 0.008 0.000 2.061 221 Q HA -0.115 4.226 4.340 0.000 0.000 0.204 221 Q C 1.931 177.929 176.000 -0.002 0.000 0.984 221 Q CA 1.733 57.536 55.803 0.001 0.000 0.846 221 Q CB -0.104 28.621 28.738 -0.022 0.000 0.902 221 Q HN 0.366 nan 8.270 nan 0.000 0.421 222 L N -0.753 120.494 121.223 0.040 0.000 2.156 222 L HA -0.079 4.261 4.340 0.000 0.000 0.208 222 L C 2.126 179.028 176.870 0.054 0.000 1.095 222 L CA 0.653 55.512 54.840 0.032 0.000 0.770 222 L CB -0.450 41.748 42.059 0.232 0.000 0.914 222 L HN 0.288 nan 8.230 nan 0.000 0.439 223 F N 1.153 121.038 119.950 -0.108 0.000 2.163 223 F HA -0.180 4.347 4.527 0.000 0.000 0.297 223 F C 2.599 178.348 175.800 -0.085 0.000 1.094 223 F CA 1.438 59.353 58.000 -0.142 0.000 1.290 223 F CB -0.277 38.569 39.000 -0.258 0.000 1.017 223 F HN 0.031 nan 8.300 nan 0.000 0.483 224 Q N -0.152 119.564 119.800 -0.139 0.000 2.226 224 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 224 Q C 2.147 178.051 176.000 -0.161 0.000 0.975 224 Q CA 1.470 57.166 55.803 -0.178 0.000 0.866 224 Q CB -0.462 28.242 28.738 -0.057 0.000 0.915 224 Q HN 0.457 nan 8.270 nan 0.000 0.440 225 L N 0.143 121.263 121.223 -0.171 0.000 1.994 225 L HA -0.154 4.187 4.340 0.000 0.000 0.208 225 L C 2.085 178.898 176.870 -0.095 0.000 1.071 225 L CA 1.646 56.383 54.840 -0.171 0.000 0.745 225 L CB -0.580 41.290 42.059 -0.314 0.000 0.892 225 L HN -0.037 nan 8.230 nan 0.000 0.431 226 V N -0.304 119.503 119.914 -0.178 0.000 2.453 226 V HA -0.261 3.859 4.120 0.000 0.000 0.247 226 V C 2.558 178.519 176.094 -0.222 0.000 1.048 226 V CA 1.762 63.967 62.300 -0.159 0.000 1.049 226 V CB -0.858 30.866 31.823 -0.164 0.000 0.672 226 V HN 0.656 nan 8.190 nan 0.000 0.457 227 Q N -0.858 118.698 119.800 -0.407 0.000 2.096 227 Q HA -0.296 4.044 4.340 0.000 0.000 0.204 227 Q C 2.108 177.986 176.000 -0.204 0.000 0.982 227 Q CA 2.560 58.107 55.803 -0.427 0.000 0.850 227 Q CB -0.258 28.082 28.738 -0.663 0.000 0.901 227 Q HN 0.771 nan 8.270 nan 0.000 0.422 228 W N 0.660 121.777 121.300 -0.305 0.000 2.354 228 W HA -0.146 4.515 4.660 0.000 0.000 0.315 228 W C 2.151 178.502 176.519 -0.281 0.000 1.206 228 W CA 2.275 59.466 57.345 -0.257 0.000 1.290 228 W CB -0.639 28.668 29.460 -0.256 0.000 1.152 228 W HN 0.222 nan 8.180 nan 0.000 0.489 229 A N 0.862 123.440 122.820 -0.403 0.000 1.940 229 A HA -0.258 4.062 4.320 0.000 0.000 0.219 229 A C 1.942 179.167 177.584 -0.599 0.000 1.176 229 A CA 2.239 53.741 52.037 -0.892 0.000 0.631 229 A CB -0.779 17.768 19.000 -0.755 0.000 0.814 229 A HN 0.459 nan 8.150 nan 0.000 0.446 230 K N -0.432 119.848 120.400 -0.201 0.000 2.211 230 K HA 0.071 4.391 4.320 0.000 0.000 0.203 230 K C 1.429 177.953 176.600 -0.126 0.000 1.050 230 K CA 0.955 57.239 56.287 -0.006 0.000 0.945 230 K CB -0.264 32.221 32.500 -0.026 0.000 0.732 230 K HN 0.465 nan 8.250 nan 0.000 0.451 231 L N 1.290 122.351 121.223 -0.271 0.000 2.554 231 L HA 0.028 4.368 4.340 0.000 0.000 0.226 231 L C 0.353 177.029 176.870 -0.324 0.000 1.137 231 L CA -0.095 54.589 54.840 -0.261 0.000 0.863 231 L CB 0.184 42.094 42.059 -0.249 0.000 0.985 231 L HN -0.107 nan 8.230 nan 0.000 0.451 232 V N 1.125 120.763 119.914 -0.459 0.000 2.488 232 V HA 0.161 4.281 4.120 0.000 0.000 0.277 232 V C -1.940 174.088 176.094 -0.109 0.000 1.046 232 V CA -1.575 60.477 62.300 -0.413 0.000 0.986 232 V CB 0.701 32.071 31.823 -0.755 0.000 0.989 232 V HN 0.018 nan 8.190 nan 0.000 0.475 233 P HA -0.083 nan 4.420 nan 0.000 0.255 233 P C 0.389 177.849 177.300 0.267 0.000 1.151 233 P CA 0.955 64.090 63.100 0.058 0.000 0.767 233 P CB -0.208 31.598 31.700 0.176 0.000 0.736 234 H N -0.416 118.692 119.070 0.062 0.000 3.415 234 H HA -0.240 4.316 4.556 0.000 0.000 0.213 234 H C 1.027 176.446 175.328 0.151 0.000 1.091 234 H CA 0.755 56.843 56.048 0.067 0.000 1.182 234 H CB -1.930 27.841 29.762 0.014 0.000 1.160 234 H HN 0.411 nan 8.280 nan 0.000 0.319 235 F N 2.875 122.905 119.950 0.134 0.000 2.102 235 F HA -0.178 4.349 4.527 0.000 0.000 0.298 235 F C 2.768 178.586 175.800 0.029 0.000 1.105 235 F CA 2.440 60.496 58.000 0.093 0.000 1.239 235 F CB -0.330 38.611 39.000 -0.098 0.000 0.991 235 F HN 0.256 nan 8.300 nan 0.000 0.474 236 T N -2.890 111.609 114.554 -0.092 0.000 3.051 236 T HA -0.092 4.258 4.350 0.000 0.000 0.269 236 T C 1.856 176.467 174.700 -0.149 0.000 1.127 236 T CA 1.221 63.208 62.100 -0.189 0.000 1.107 236 T CB -0.729 68.090 68.868 -0.082 0.000 0.898 236 T HN 0.217 nan 8.240 nan 0.000 0.517 237 S N 0.685 116.338 115.700 -0.078 0.000 2.603 237 S HA 0.343 4.813 4.470 0.000 0.000 0.220 237 S C 0.594 175.157 174.600 -0.062 0.000 0.967 237 S CA -0.189 57.986 58.200 -0.042 0.000 0.920 237 S CB -0.325 62.894 63.200 0.032 0.000 0.773 237 S HN 0.476 nan 8.310 nan 0.000 0.529 238 L N 1.983 123.130 121.223 -0.126 0.000 2.399 238 L HA 0.346 4.687 4.340 0.000 0.000 0.266 238 L C -2.434 174.351 176.870 -0.143 0.000 1.114 238 L CA -2.577 52.188 54.840 -0.124 0.000 0.804 238 L CB 0.162 42.128 42.059 -0.154 0.000 1.146 238 L HN -0.145 nan 8.230 nan 0.000 0.451 239 P HA -0.081 nan 4.420 nan 0.000 0.264 239 P C 0.701 177.940 177.300 -0.101 0.000 1.183 239 P CA -0.186 62.868 63.100 -0.077 0.000 0.763 239 P CB 0.446 32.119 31.700 -0.045 0.000 0.807 240 L N 3.402 124.571 121.223 -0.090 0.000 2.034 240 L HA -0.228 4.112 4.340 0.000 0.000 0.217 240 L C 2.357 179.188 176.870 -0.064 0.000 1.077 240 L CA 3.165 57.951 54.840 -0.090 0.000 0.769 240 L CB -1.988 40.036 42.059 -0.057 0.000 0.890 240 L HN 0.485 nan 8.230 nan 0.000 0.435 241 T N -3.758 110.774 114.554 -0.036 0.000 2.759 241 T HA -0.209 4.141 4.350 0.000 0.000 0.269 241 T C 1.591 176.288 174.700 -0.005 0.000 1.042 241 T CA 1.576 63.669 62.100 -0.013 0.000 1.140 241 T CB -0.360 68.506 68.868 -0.005 0.000 0.864 241 T HN 0.191 nan 8.240 nan 0.000 0.455 242 D N 1.862 122.249 120.400 -0.021 0.000 2.144 242 D HA -0.067 4.573 4.640 0.000 0.000 0.200 242 D C 2.544 178.850 176.300 0.009 0.000 0.978 242 D CA 1.247 55.248 54.000 0.001 0.000 0.833 242 D CB -0.323 40.473 40.800 -0.007 0.000 0.961 242 D HN 0.803 nan 8.370 nan 0.000 0.470 243 Q N 0.021 119.760 119.800 -0.102 0.000 2.369 243 Q HA -0.005 4.335 4.340 0.000 0.000 0.206 243 Q C 1.894 177.970 176.000 0.127 0.000 0.963 243 Q CA 0.678 56.397 55.803 -0.140 0.000 0.894 243 Q CB 0.043 28.327 28.738 -0.756 0.000 0.965 243 Q HN 0.132 nan 8.270 nan 0.000 0.475 244 V N 1.145 121.096 119.914 0.063 0.000 2.346 244 V HA -0.183 3.937 4.120 0.000 0.000 0.244 244 V C 2.364 178.525 176.094 0.112 0.000 1.037 244 V CA 1.426 63.782 62.300 0.093 0.000 1.029 244 V CB -0.356 31.498 31.823 0.052 0.000 0.663 244 V HN 0.294 nan 8.190 nan 0.000 0.454 245 Q N -0.452 119.402 119.800 0.090 0.000 2.084 245 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 245 Q C 2.238 178.314 176.000 0.126 0.000 0.978 245 Q CA 1.430 57.288 55.803 0.091 0.000 0.844 245 Q CB -0.573 28.208 28.738 0.071 0.000 0.898 245 Q HN 0.406 nan 8.270 nan 0.000 0.426 246 L N 0.191 121.512 121.223 0.164 0.000 2.083 246 L HA -0.137 4.203 4.340 0.000 0.000 0.209 246 L C 2.272 179.244 176.870 0.171 0.000 1.083 246 L CA 1.371 56.322 54.840 0.186 0.000 0.752 246 L CB -0.789 41.438 42.059 0.280 0.000 0.899 246 L HN 0.169 nan 8.230 nan 0.000 0.433 247 L N -1.243 120.104 121.223 0.207 0.000 2.131 247 L HA -0.135 4.205 4.340 0.000 0.000 0.206 247 L C 2.697 179.725 176.870 0.263 0.000 1.087 247 L CA 0.881 55.837 54.840 0.192 0.000 0.767 247 L CB -0.423 41.759 42.059 0.204 0.000 0.917 247 L HN 0.271 nan 8.230 nan 0.000 0.441 248 R N 0.743 121.368 120.500 0.208 0.000 2.081 248 R HA -0.168 4.172 4.340 0.000 0.000 0.235 248 R C 2.196 178.628 176.300 0.220 0.000 1.131 248 R CA 1.548 57.730 56.100 0.136 0.000 0.960 248 R CB -0.249 30.070 30.300 0.033 0.000 0.856 248 R HN 0.281 nan 8.270 nan 0.000 0.436 249 A N 0.320 123.246 122.820 0.177 0.000 1.872 249 A HA 0.037 4.357 4.320 0.000 0.000 0.214 249 A C 2.336 180.015 177.584 0.159 0.000 1.187 249 A CA 1.352 53.480 52.037 0.150 0.000 0.614 249 A CB -0.907 18.157 19.000 0.108 0.000 0.826 249 A HN 0.569 nan 8.150 nan 0.000 0.442 250 G N -2.070 106.823 108.800 0.154 0.000 2.712 250 G HA2 -0.108 3.852 3.960 0.000 0.000 0.212 250 G HA3 -0.108 3.852 3.960 0.000 0.000 0.212 250 G C 1.173 176.168 174.900 0.159 0.000 1.142 250 G CA 0.547 45.715 45.100 0.113 0.000 0.789 250 G HN 0.554 nan 8.290 nan 0.000 0.535 251 W N 2.299 123.612 121.300 0.022 0.000 2.300 251 W HA -0.312 4.348 4.660 -0.000 0.000 0.346 251 W C 1.854 178.371 176.519 -0.003 0.000 1.405 251 W CA 2.267 59.627 57.345 0.026 0.000 1.281 251 W CB -0.845 28.669 29.460 0.091 0.000 1.097 251 W HN 0.230 nan 8.180 nan 0.000 0.470 252 N N 0.348 119.338 118.700 0.483 0.000 2.069 252 N HA -0.200 4.540 4.740 0.000 0.000 0.191 252 N C 1.669 177.200 175.510 0.036 0.000 1.031 252 N CA 2.308 55.506 53.050 0.246 0.000 0.852 252 N CB -0.967 37.606 38.487 0.143 0.000 1.018 252 N HN 0.434 nan 8.380 nan 0.000 0.423 253 E N 0.587 120.793 120.200 0.010 0.000 2.058 253 E HA -0.116 4.234 4.350 0.000 0.000 0.194 253 E C 2.151 178.654 176.600 -0.162 0.000 0.997 253 E CA 0.712 57.068 56.400 -0.073 0.000 0.801 253 E CB -0.160 29.514 29.700 -0.044 0.000 0.746 253 E HN 0.278 nan 8.360 nan 0.000 0.450 254 L N 0.553 121.677 121.223 -0.164 0.000 2.012 254 L HA -0.233 4.107 4.340 0.000 0.000 0.210 254 L C 2.468 179.125 176.870 -0.355 0.000 1.073 254 L CA 1.057 55.714 54.840 -0.305 0.000 0.748 254 L CB -0.410 41.459 42.059 -0.316 0.000 0.891 254 L HN 0.193 nan 8.230 nan 0.000 0.431 255 L N -0.587 120.477 121.223 -0.266 0.000 2.056 255 L HA -0.213 4.127 4.340 0.000 0.000 0.207 255 L C 2.503 179.056 176.870 -0.527 0.000 1.078 255 L CA 1.283 55.996 54.840 -0.212 0.000 0.749 255 L CB -0.434 41.631 42.059 0.011 0.000 0.901 255 L HN 0.234 nan 8.230 nan 0.000 0.433 256 I N 0.059 120.253 120.570 -0.626 0.000 2.286 256 I HA -0.282 3.888 4.170 0.000 0.000 0.248 256 I C 2.830 178.382 176.117 -0.941 0.000 1.115 256 I CA 1.124 61.711 61.300 -1.188 0.000 1.392 256 I CB -0.501 37.216 38.000 -0.473 0.000 1.065 256 I HN 0.208 nan 8.210 nan 0.000 0.418 257 A N 0.945 123.454 122.820 -0.517 0.000 1.877 257 A HA -0.158 4.162 4.320 0.000 0.000 0.216 257 A C 2.589 179.976 177.584 -0.328 0.000 1.186 257 A CA 1.880 53.708 52.037 -0.349 0.000 0.620 257 A CB -0.894 17.935 19.000 -0.285 0.000 0.822 257 A HN 0.415 nan 8.150 nan 0.000 0.443 258 A N 0.221 122.816 122.820 -0.375 0.000 1.849 258 A HA -0.084 4.236 4.320 0.000 0.000 0.217 258 A C 1.961 179.504 177.584 -0.069 0.000 1.202 258 A CA 1.972 53.859 52.037 -0.250 0.000 0.629 258 A CB -1.155 17.692 19.000 -0.255 0.000 0.834 258 A HN 1.139 nan 8.150 nan 0.000 0.447 259 F N -0.282 119.671 119.950 0.005 0.000 2.604 259 F HA 0.140 4.667 4.527 0.000 0.000 0.298 259 F C 1.945 177.772 175.800 0.046 0.000 1.131 259 F CA 0.797 58.823 58.000 0.044 0.000 1.457 259 F CB -1.072 37.986 39.000 0.098 0.000 1.095 259 F HN 0.062 nan 8.300 nan 0.000 0.574 260 S N -0.384 115.337 115.700 0.035 0.000 2.377 260 S HA -0.152 4.318 4.470 0.000 0.000 0.223 260 S C 2.018 176.666 174.600 0.080 0.000 1.030 260 S CA 0.885 59.137 58.200 0.087 0.000 0.970 260 S CB -0.700 62.454 63.200 -0.077 0.000 0.830 260 S HN 0.619 nan 8.310 nan 0.000 0.473 261 H N 2.556 121.604 119.070 -0.037 0.000 2.357 261 H HA -0.009 4.547 4.556 0.000 0.000 0.301 261 H C 1.819 177.151 175.328 0.007 0.000 1.082 261 H CA 1.560 57.592 56.048 -0.027 0.000 1.342 261 H CB 0.010 29.735 29.762 -0.062 0.000 1.389 261 H HN 0.362 nan 8.280 nan 0.000 0.511 262 R N 0.047 120.660 120.500 0.188 0.000 2.404 262 R HA 0.148 4.488 4.340 0.000 0.000 0.236 262 R C 0.791 177.140 176.300 0.083 0.000 1.044 262 R CA 0.402 56.581 56.100 0.132 0.000 1.133 262 R CB 0.116 30.496 30.300 0.132 0.000 1.142 262 R HN -0.065 nan 8.270 nan 0.000 0.512 263 S N 0.261 116.002 115.700 0.069 0.000 2.539 263 S HA 0.235 4.705 4.470 0.000 0.000 0.221 263 S C 1.288 175.895 174.600 0.011 0.000 0.987 263 S CA -0.426 57.813 58.200 0.065 0.000 0.929 263 S CB 0.178 63.447 63.200 0.115 0.000 0.832 263 S HN 0.330 nan 8.310 nan 0.000 0.492 264 M N 1.572 121.149 119.600 -0.038 0.000 2.229 264 M HA -0.152 4.328 4.480 0.000 0.000 0.264 264 M C 2.521 178.801 176.300 -0.033 0.000 1.063 264 M CA 1.173 56.433 55.300 -0.067 0.000 1.114 264 M CB -0.382 32.128 32.600 -0.149 0.000 1.387 264 M HN 0.371 nan 8.290 nan 0.000 0.420 265 Q N 1.171 120.962 119.800 -0.016 0.000 2.049 265 Q HA 0.056 4.396 4.340 0.000 0.000 0.198 265 Q C 0.940 176.945 176.000 0.008 0.000 0.971 265 Q CA 1.066 56.868 55.803 -0.001 0.000 0.833 265 Q CB -0.959 27.784 28.738 0.009 0.000 0.896 265 Q HN 0.377 nan 8.270 nan 0.000 0.434 266 A N 2.353 125.184 122.820 0.017 0.000 2.584 266 A HA -0.116 4.204 4.320 0.000 0.000 0.239 266 A C 1.236 178.833 177.584 0.023 0.000 1.043 266 A CA 0.625 52.678 52.037 0.026 0.000 0.756 266 A CB 0.059 19.084 19.000 0.040 0.000 0.963 266 A HN 0.565 nan 8.150 nan 0.000 0.511 267 Q N 0.965 120.780 119.800 0.025 0.000 1.967 267 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 267 Q C 0.051 176.069 176.000 0.030 0.000 0.985 267 Q CA 1.860 57.677 55.803 0.023 0.000 0.839 267 Q CB 0.074 28.826 28.738 0.024 0.000 0.906 267 Q HN 0.821 nan 8.270 nan 0.000 0.423 268 D N -0.347 120.083 120.400 0.050 0.000 2.621 268 D HA 0.471 5.111 4.640 0.000 0.000 0.274 268 D C -1.605 174.777 176.300 0.137 0.000 1.215 268 D CA 0.225 54.269 54.000 0.073 0.000 0.810 268 D CB 0.705 41.550 40.800 0.076 0.000 1.248 268 D HN 0.379 nan 8.370 nan 0.000 0.517 269 A N 1.540 124.438 122.820 0.129 0.000 2.515 269 A HA 0.507 4.827 4.320 0.000 0.000 0.292 269 A C -1.618 176.056 177.584 0.151 0.000 1.065 269 A CA -0.664 51.498 52.037 0.209 0.000 0.641 269 A CB 0.616 19.700 19.000 0.141 0.000 1.306 269 A HN 0.240 nan 8.150 nan 0.000 0.441 270 I N 0.841 121.524 120.570 0.189 0.000 2.359 270 I HA 0.461 4.631 4.170 0.000 0.000 0.294 270 I C -0.659 175.484 176.117 0.044 0.000 0.987 270 I CA -0.957 60.407 61.300 0.107 0.000 1.225 270 I CB 1.820 39.855 38.000 0.057 0.000 1.366 270 I HN 0.321 nan 8.210 nan 0.000 0.466 271 V N 7.223 127.174 119.914 0.061 0.000 2.350 271 V HA 0.356 4.476 4.120 0.000 0.000 0.276 271 V C 0.445 176.561 176.094 0.036 0.000 1.028 271 V CA -0.417 61.907 62.300 0.041 0.000 0.860 271 V CB 1.098 32.957 31.823 0.059 0.000 0.990 271 V HN 0.523 nan 8.190 nan 0.000 0.453 272 L N 3.411 124.617 121.223 -0.028 0.000 2.642 272 L HA 0.505 4.845 4.340 0.000 0.000 0.229 272 L C 1.937 178.794 176.870 -0.022 0.000 1.179 272 L CA -0.102 54.703 54.840 -0.059 0.000 0.834 272 L CB 0.272 42.227 42.059 -0.173 0.000 1.515 272 L HN 0.642 nan 8.230 nan 0.000 0.512 273 A N -0.553 122.241 122.820 -0.043 0.000 1.872 273 A HA -0.123 4.197 4.320 0.000 0.000 0.214 273 A C 2.059 179.636 177.584 -0.012 0.000 1.187 273 A CA 1.940 53.968 52.037 -0.014 0.000 0.614 273 A CB -0.918 18.073 19.000 -0.015 0.000 0.826 273 A HN 0.796 nan 8.150 nan 0.000 0.442 274 T N -0.812 113.723 114.554 -0.032 0.000 2.996 274 T HA 0.158 4.508 4.350 0.000 0.000 0.271 274 T C 1.440 176.132 174.700 -0.014 0.000 1.126 274 T CA 1.776 63.863 62.100 -0.020 0.000 1.103 274 T CB -0.438 68.408 68.868 -0.036 0.000 0.870 274 T HN 1.476 nan 8.240 nan 0.000 0.528 275 G N 0.289 109.081 108.800 -0.013 0.000 2.195 275 G HA2 -0.216 3.744 3.960 0.000 0.000 0.246 275 G HA3 -0.216 3.744 3.960 0.000 0.000 0.246 275 G C 0.058 174.950 174.900 -0.013 0.000 0.984 275 G CA 0.125 45.222 45.100 -0.003 0.000 0.633 275 G HN 0.561 nan 8.290 nan 0.000 0.525 276 L N 2.691 123.896 121.223 -0.030 0.000 2.490 276 L HA 0.620 4.960 4.340 0.000 0.000 0.274 276 L C 0.926 177.771 176.870 -0.042 0.000 1.201 276 L CA 1.052 55.868 54.840 -0.041 0.000 0.869 276 L CB 0.787 42.809 42.059 -0.062 0.000 1.123 276 L HN 0.656 nan 8.230 nan 0.000 0.484 277 T N 2.635 117.171 114.554 -0.031 0.000 2.887 277 T HA 0.773 5.123 4.350 0.000 0.000 0.288 277 T C -0.530 174.154 174.700 -0.027 0.000 1.021 277 T CA -0.779 61.310 62.100 -0.020 0.000 1.000 277 T CB 1.490 70.361 68.868 0.006 0.000 1.034 277 T HN 0.433 nan 8.240 nan 0.000 0.467 278 V N 2.622 122.526 119.914 -0.016 0.000 2.815 278 V HA 0.756 4.876 4.120 0.000 0.000 0.314 278 V C -0.227 175.864 176.094 -0.006 0.000 1.064 278 V CA -0.935 61.345 62.300 -0.033 0.000 0.952 278 V CB 1.966 33.757 31.823 -0.053 0.000 1.020 278 V HN 1.159 nan 8.190 nan 0.000 0.439 279 N N 1.170 119.799 118.700 -0.118 0.000 2.455 279 N HA 0.330 5.070 4.740 0.000 0.000 0.278 279 N C 0.552 175.728 175.510 -0.558 0.000 1.291 279 N CA -0.702 52.226 53.050 -0.203 0.000 0.780 279 N CB 1.669 40.121 38.487 -0.059 0.000 1.520 279 N HN 0.392 nan 8.380 nan 0.000 0.486 280 K N 0.422 120.353 120.400 -0.782 0.000 2.148 280 K HA -0.249 4.071 4.320 0.000 0.000 0.213 280 K C 1.301 177.711 176.600 -0.316 0.000 1.050 280 K CA 2.824 58.698 56.287 -0.688 0.000 0.932 280 K CB -0.707 31.695 32.500 -0.162 0.000 0.717 280 K HN 0.644 nan 8.250 nan 0.000 0.462 281 S N -2.552 113.048 115.700 -0.168 0.000 2.421 281 S HA -0.027 4.443 4.470 0.000 0.000 0.224 281 S C 1.756 176.393 174.600 0.060 0.000 1.035 281 S CA 0.973 59.144 58.200 -0.049 0.000 0.953 281 S CB -0.269 62.919 63.200 -0.020 0.000 0.810 281 S HN 0.321 nan 8.310 nan 0.000 0.497 282 T N 0.783 115.322 114.554 -0.025 0.000 3.332 282 T HA 0.640 4.990 4.350 0.000 0.000 0.246 282 T C 1.004 175.658 174.700 -0.076 0.000 0.943 282 T CA 0.281 62.356 62.100 -0.042 0.000 0.922 282 T CB -0.572 68.251 68.868 -0.074 0.000 1.086 282 T HN 0.470 nan 8.240 nan 0.000 0.590 283 A N 0.350 123.179 122.820 0.015 0.000 2.014 283 A HA 0.169 4.489 4.320 0.000 0.000 0.210 283 A C 1.545 179.193 177.584 0.106 0.000 1.188 283 A CA 0.986 53.012 52.037 -0.018 0.000 0.731 283 A CB -0.555 18.345 19.000 -0.166 0.000 0.858 283 A HN 0.899 nan 8.150 nan 0.000 0.464 284 H N 0.825 119.870 119.070 -0.041 0.000 2.296 284 H HA 0.038 4.594 4.556 0.000 0.000 0.291 284 H C 1.415 176.759 175.328 0.027 0.000 1.074 284 H CA 0.233 56.279 56.048 -0.002 0.000 1.176 284 H CB -0.864 28.893 29.762 -0.008 0.000 1.357 284 H HN 0.440 nan 8.280 nan 0.000 0.520 285 A N 0.731 123.477 122.820 -0.124 0.000 2.555 285 A HA 0.266 4.586 4.320 0.000 0.000 0.233 285 A C 1.173 178.761 177.584 0.007 0.000 1.060 285 A CA 0.585 52.579 52.037 -0.072 0.000 0.759 285 A CB 0.044 18.940 19.000 -0.173 0.000 0.995 285 A HN 0.850 nan 8.150 nan 0.000 0.506 286 V N 1.286 121.257 119.914 0.095 0.000 5.292 286 V HA -0.190 3.930 4.120 0.000 0.000 0.298 286 V C 1.590 177.897 176.094 0.355 0.000 0.378 286 V CA 1.041 63.457 62.300 0.194 0.000 0.746 286 V CB -2.514 29.341 31.823 0.054 0.000 0.608 286 V HN 3.082 nan 8.190 nan 0.000 1.432 287 G N -0.954 108.001 108.800 0.258 0.000 2.594 287 G HA2 -0.017 3.943 3.960 0.000 0.000 0.297 287 G HA3 -0.017 3.943 3.960 0.000 0.000 0.297 287 G C 0.561 175.554 174.900 0.155 0.000 1.273 287 G CA 0.909 46.125 45.100 0.195 0.000 0.974 287 G HN 1.908 nan 8.290 nan 0.000 0.552 288 V N -1.170 118.811 119.914 0.113 0.000 0.732 288 V HA 0.150 4.270 4.120 0.000 0.000 0.098 288 V C 2.884 179.052 176.094 0.124 0.000 0.768 288 V CA 4.056 66.431 62.300 0.126 0.000 3.093 288 V CB -1.375 30.525 31.823 0.129 0.000 0.237 288 V HN 3.250 nan 8.190 nan 0.000 0.066 289 G N -0.315 108.569 108.800 0.140 0.000 3.700 289 G HA2 -0.221 3.739 3.960 0.000 0.000 0.211 289 G HA3 -0.221 3.739 3.960 0.000 0.000 0.211 289 G C 0.219 175.196 174.900 0.127 0.000 1.777 289 G CA 0.759 45.923 45.100 0.106 0.000 1.460 289 G HN 1.799 nan 8.290 nan 0.000 0.615 290 N N 2.057 120.821 118.700 0.105 0.000 2.314 290 N HA 0.189 4.929 4.740 0.000 0.000 0.200 290 N C 1.864 177.439 175.510 0.108 0.000 1.135 290 N CA 0.973 54.081 53.050 0.096 0.000 0.835 290 N CB 0.324 38.846 38.487 0.058 0.000 0.989 290 N HN 0.965 nan 8.380 nan 0.000 0.478 291 I N -4.888 115.767 120.570 0.142 0.000 4.139 291 I HA 0.250 4.420 4.170 0.000 0.000 0.335 291 I C 1.827 178.037 176.117 0.155 0.000 1.327 291 I CA -0.638 60.739 61.300 0.128 0.000 1.112 291 I CB -0.149 37.930 38.000 0.133 0.000 1.058 291 I HN -0.262 nan 8.210 nan 0.000 0.396 292 Y N 3.169 123.512 120.300 0.071 0.000 2.030 292 Y HA -0.301 4.249 4.550 0.000 0.000 0.274 292 Y C 2.185 178.121 175.900 0.060 0.000 1.153 292 Y CA 2.331 60.472 58.100 0.068 0.000 1.115 292 Y CB -0.326 38.164 38.460 0.050 0.000 0.969 292 Y HN 0.219 nan 8.280 nan 0.000 0.488 293 D N -0.259 120.187 120.400 0.076 0.000 2.116 293 D HA -0.236 4.404 4.640 0.000 0.000 0.193 293 D C 2.305 178.560 176.300 -0.075 0.000 0.998 293 D CA 1.860 55.844 54.000 -0.026 0.000 0.836 293 D CB -0.438 40.405 40.800 0.071 0.000 0.951 293 D HN 0.279 nan 8.370 nan 0.000 0.449 294 R N 0.612 121.101 120.500 -0.018 0.000 2.081 294 R HA -0.081 4.259 4.340 0.000 0.000 0.235 294 R C 2.401 178.681 176.300 -0.033 0.000 1.131 294 R CA 0.600 56.691 56.100 -0.016 0.000 0.960 294 R CB -0.408 29.898 30.300 0.011 0.000 0.856 294 R HN -0.020 nan 8.270 nan 0.000 0.436 295 V N 0.591 120.489 119.914 -0.027 0.000 2.287 295 V HA -0.260 3.860 4.120 0.000 0.000 0.248 295 V C 2.088 178.145 176.094 -0.062 0.000 1.053 295 V CA 1.645 63.943 62.300 -0.005 0.000 1.027 295 V CB -0.455 31.427 31.823 0.099 0.000 0.646 295 V HN 0.257 nan 8.190 nan 0.000 0.447 296 L N 0.687 121.807 121.223 -0.172 0.000 2.017 296 L HA -0.146 4.194 4.340 0.000 0.000 0.208 296 L C 2.764 179.573 176.870 -0.101 0.000 1.073 296 L CA 2.545 57.277 54.840 -0.180 0.000 0.745 296 L CB -0.873 40.987 42.059 -0.331 0.000 0.894 296 L HN 0.570 nan 8.230 nan 0.000 0.432 297 S N -1.694 113.953 115.700 -0.088 0.000 2.387 297 S HA -0.094 4.376 4.470 0.000 0.000 0.226 297 S C 1.617 176.194 174.600 -0.037 0.000 1.026 297 S CA 0.930 59.099 58.200 -0.052 0.000 0.972 297 S CB -0.382 62.795 63.200 -0.039 0.000 0.814 297 S HN 0.574 nan 8.310 nan 0.000 0.477 298 E N 0.423 120.601 120.200 -0.036 0.000 2.415 298 E HA 0.298 4.648 4.350 0.000 0.000 0.197 298 E C 1.514 178.096 176.600 -0.030 0.000 1.007 298 E CA 0.172 56.555 56.400 -0.028 0.000 0.890 298 E CB 0.136 29.822 29.700 -0.023 0.000 0.891 298 E HN 0.476 nan 8.360 nan 0.000 0.496 299 L N -0.482 120.721 121.223 -0.033 0.000 2.777 299 L HA 0.063 4.403 4.340 0.000 0.000 0.172 299 L C 2.232 179.082 176.870 -0.033 0.000 1.179 299 L CA 0.128 54.947 54.840 -0.034 0.000 0.859 299 L CB -0.391 41.645 42.059 -0.038 0.000 1.269 299 L HN -0.085 nan 8.230 nan 0.000 0.511 300 V N 1.215 121.110 119.914 -0.031 0.000 2.219 300 V HA -0.332 3.788 4.120 0.000 0.000 0.248 300 V C 2.276 178.345 176.094 -0.042 0.000 1.053 300 V CA 2.342 64.621 62.300 -0.034 0.000 1.009 300 V CB -0.807 30.998 31.823 -0.031 0.000 0.636 300 V HN 0.472 nan 8.190 nan 0.000 0.445 301 N N -0.091 118.585 118.700 -0.040 0.000 2.104 301 N HA -0.201 4.539 4.740 0.000 0.000 0.190 301 N C 1.814 177.306 175.510 -0.030 0.000 1.024 301 N CA 1.555 54.585 53.050 -0.033 0.000 0.853 301 N CB -0.428 38.041 38.487 -0.030 0.000 1.008 301 N HN 0.389 nan 8.380 nan 0.000 0.424 302 K N 0.909 121.291 120.400 -0.029 0.000 2.026 302 K HA 0.098 4.418 4.320 0.000 0.000 0.208 302 K C 2.068 178.653 176.600 -0.025 0.000 1.048 302 K CA 1.033 57.306 56.287 -0.024 0.000 0.929 302 K CB -0.208 32.277 32.500 -0.024 0.000 0.713 302 K HN 0.131 nan 8.250 nan 0.000 0.439 303 M N 0.028 119.608 119.600 -0.033 0.000 2.159 303 M HA -0.169 4.311 4.480 0.000 0.000 0.263 303 M C 2.169 178.435 176.300 -0.057 0.000 1.063 303 M CA 1.518 56.794 55.300 -0.040 0.000 1.110 303 M CB -0.182 32.382 32.600 -0.060 0.000 1.374 303 M HN 0.073 nan 8.290 nan 0.000 0.411 304 K N 1.000 121.365 120.400 -0.058 0.000 1.985 304 K HA -0.204 4.116 4.320 0.000 0.000 0.210 304 K C 1.700 178.285 176.600 -0.026 0.000 1.047 304 K CA 1.904 58.160 56.287 -0.051 0.000 0.932 304 K CB -0.095 32.379 32.500 -0.043 0.000 0.716 304 K HN 0.478 nan 8.250 nan 0.000 0.439 305 E N 0.034 120.223 120.200 -0.018 0.000 2.515 305 E HA -0.174 4.176 4.350 0.000 0.000 0.201 305 E C 1.659 178.260 176.600 0.001 0.000 1.071 305 E CA 0.740 57.137 56.400 -0.006 0.000 0.880 305 E CB -0.037 29.659 29.700 -0.006 0.000 0.828 305 E HN 0.320 nan 8.360 nan 0.000 0.540 306 M N 0.663 120.262 119.600 -0.002 0.000 2.337 306 M HA 0.108 4.588 4.480 0.000 0.000 0.256 306 M C -0.563 175.749 176.300 0.020 0.000 1.075 306 M CA 0.100 55.403 55.300 0.004 0.000 1.024 306 M CB 0.684 33.281 32.600 -0.005 0.000 1.429 306 M HN -0.171 nan 8.290 nan 0.000 0.497 307 K N 1.438 121.849 120.400 0.019 0.000 3.150 307 K HA -0.188 4.132 4.320 0.000 0.000 0.267 307 K C -0.278 176.362 176.600 0.066 0.000 1.028 307 K CA 0.736 57.047 56.287 0.042 0.000 0.753 307 K CB -2.515 30.034 32.500 0.082 0.000 1.288 307 K HN 0.611 nan 8.250 nan 0.000 0.473 308 M N 2.177 121.804 119.600 0.044 0.000 2.246 308 M HA -0.014 4.467 4.480 0.000 0.000 0.350 308 M C 0.420 176.852 176.300 0.219 0.000 1.406 308 M CA 0.313 55.679 55.300 0.110 0.000 1.089 308 M CB 0.352 33.019 32.600 0.112 0.000 1.782 308 M HN 0.279 nan 8.290 nan 0.000 0.457 309 D N 4.726 125.269 120.400 0.237 0.000 2.268 309 D HA 0.248 4.888 4.640 0.000 0.000 0.249 309 D C 0.363 176.765 176.300 0.170 0.000 1.008 309 D CA -0.618 53.536 54.000 0.257 0.000 0.939 309 D CB 0.853 41.787 40.800 0.224 0.000 1.170 309 D HN 0.435 nan 8.370 nan 0.000 0.468 310 K N 0.475 120.925 120.400 0.083 0.000 2.228 310 K HA -0.124 4.196 4.320 0.000 0.000 0.205 310 K C 1.666 178.188 176.600 -0.131 0.000 1.045 310 K CA 1.436 57.640 56.287 -0.138 0.000 0.931 310 K CB -0.694 31.768 32.500 -0.064 0.000 0.727 310 K HN 0.589 nan 8.250 nan 0.000 0.458 311 T N 0.997 115.488 114.554 -0.105 0.000 2.857 311 T HA -0.083 4.267 4.350 0.000 0.000 0.266 311 T C 1.781 176.327 174.700 -0.257 0.000 1.048 311 T CA 1.127 63.077 62.100 -0.250 0.000 1.139 311 T CB -0.010 68.538 68.868 -0.532 0.000 0.874 311 T HN 0.366 nan 8.240 nan 0.000 0.455 312 E N 0.650 120.762 120.200 -0.148 0.000 2.028 312 E HA -0.062 4.288 4.350 0.000 0.000 0.191 312 E C 2.110 178.684 176.600 -0.043 0.000 0.988 312 E CA 0.713 57.088 56.400 -0.040 0.000 0.799 312 E CB -0.260 29.487 29.700 0.078 0.000 0.755 312 E HN 0.175 nan 8.360 nan 0.000 0.447 313 L N 0.867 122.037 121.223 -0.088 0.000 2.013 313 L HA -0.135 4.205 4.340 0.000 0.000 0.212 313 L C 2.208 178.998 176.870 -0.134 0.000 1.073 313 L CA 2.392 57.136 54.840 -0.161 0.000 0.753 313 L CB -1.021 40.777 42.059 -0.435 0.000 0.890 313 L HN 0.162 nan 8.230 nan 0.000 0.432 314 G N -1.374 107.359 108.800 -0.110 0.000 2.469 314 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 314 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 314 G C 1.567 176.508 174.900 0.068 0.000 1.150 314 G CA 1.155 46.264 45.100 0.015 0.000 0.763 314 G HN 0.568 nan 8.290 nan 0.000 0.561 315 C N 0.110 119.415 119.300 0.009 0.000 2.466 315 C HA 0.153 4.613 4.460 0.000 0.000 0.278 315 C C 2.909 177.940 174.990 0.070 0.000 1.288 315 C CA 0.381 59.428 59.018 0.048 0.000 1.722 315 C CB -1.071 26.696 27.740 0.046 0.000 2.017 315 C HN 0.428 nan 8.230 nan 0.000 0.488 316 L N 0.496 121.743 121.223 0.040 0.000 2.017 316 L HA -0.175 4.165 4.340 0.000 0.000 0.208 316 L C 2.884 179.757 176.870 0.004 0.000 1.073 316 L CA 1.633 56.490 54.840 0.029 0.000 0.745 316 L CB -0.726 41.331 42.059 -0.005 0.000 0.894 316 L HN 0.352 nan 8.230 nan 0.000 0.432 317 R N -0.011 120.465 120.500 -0.040 0.000 2.096 317 R HA -0.129 4.211 4.340 0.000 0.000 0.235 317 R C 2.409 178.791 176.300 0.137 0.000 1.127 317 R CA 1.286 57.322 56.100 -0.107 0.000 0.968 317 R CB -0.484 29.556 30.300 -0.433 0.000 0.861 317 R HN 0.365 nan 8.270 nan 0.000 0.440 318 A N 1.142 124.113 122.820 0.251 0.000 1.969 318 A HA -0.105 4.215 4.320 0.000 0.000 0.218 318 A C 2.117 179.735 177.584 0.057 0.000 1.169 318 A CA 1.041 53.173 52.037 0.158 0.000 0.635 318 A CB -0.371 18.683 19.000 0.090 0.000 0.810 318 A HN 0.165 nan 8.150 nan 0.000 0.445 319 I N -0.315 120.293 120.570 0.063 0.000 2.179 319 I HA -0.257 3.913 4.170 0.000 0.000 0.242 319 I C 2.275 178.418 176.117 0.043 0.000 1.088 319 I CA 1.311 62.630 61.300 0.031 0.000 1.357 319 I CB -0.329 37.707 38.000 0.061 0.000 1.051 319 I HN 0.295 nan 8.210 nan 0.000 0.409 320 I N 0.187 120.775 120.570 0.030 0.000 2.208 320 I HA -0.321 3.849 4.170 0.000 0.000 0.245 320 I C 2.532 178.658 176.117 0.014 0.000 1.097 320 I CA 1.267 62.575 61.300 0.015 0.000 1.363 320 I CB -0.337 37.645 38.000 -0.030 0.000 1.051 320 I HN 0.262 nan 8.210 nan 0.000 0.413 321 L N 0.341 121.555 121.223 -0.016 0.000 2.017 321 L HA -0.177 4.163 4.340 0.000 0.000 0.208 321 L C 1.112 177.925 176.870 -0.095 0.000 1.073 321 L CA 1.788 56.563 54.840 -0.108 0.000 0.745 321 L CB -0.728 41.168 42.059 -0.272 0.000 0.894 321 L HN 0.160 nan 8.230 nan 0.000 0.432 322 Y N 0.714 121.028 120.300 0.022 0.000 2.830 322 Y HA 0.149 4.699 4.550 0.000 0.000 0.371 322 Y C 0.402 176.305 175.900 0.005 0.000 1.246 322 Y CA -0.689 57.420 58.100 0.015 0.000 1.890 322 Y CB -0.573 37.869 38.460 -0.030 0.000 1.995 322 Y HN 0.177 nan 8.280 nan 0.000 0.430 323 N N 3.711 122.512 118.700 0.168 0.000 2.521 323 N HA 0.096 4.836 4.740 0.000 0.000 0.236 323 N C -1.789 173.787 175.510 0.109 0.000 1.067 323 N CA -2.334 50.784 53.050 0.114 0.000 0.939 323 N CB 1.106 39.646 38.487 0.088 0.000 1.201 323 N HN 0.189 nan 8.380 nan 0.000 0.511 324 P HA -0.045 nan 4.420 nan 0.000 0.228 324 P C -0.076 177.259 177.300 0.058 0.000 1.151 324 P CA 0.878 64.018 63.100 0.068 0.000 0.770 324 P CB 0.600 32.327 31.700 0.044 0.000 0.786 325 D N -0.493 119.943 120.400 0.060 0.000 2.349 325 D HA 0.054 4.694 4.640 0.000 0.000 0.214 325 D C 0.534 176.864 176.300 0.049 0.000 1.063 325 D CA 0.035 54.064 54.000 0.049 0.000 0.847 325 D CB 0.496 41.323 40.800 0.045 0.000 0.933 325 D HN 0.033 nan 8.370 nan 0.000 0.513 326 V N 2.198 122.148 119.914 0.061 0.000 2.694 326 V HA -0.060 4.060 4.120 0.000 0.000 0.306 326 V C 1.106 177.230 176.094 0.051 0.000 1.054 326 V CA 0.202 62.539 62.300 0.061 0.000 1.161 326 V CB 0.526 32.396 31.823 0.078 0.000 0.916 326 V HN -0.031 nan 8.190 nan 0.000 0.490 327 R N 3.128 123.654 120.500 0.043 0.000 2.539 327 R HA 0.438 4.778 4.340 0.000 0.000 0.275 327 R C 1.326 177.648 176.300 0.036 0.000 1.077 327 R CA 0.537 56.658 56.100 0.035 0.000 1.097 327 R CB 0.486 30.802 30.300 0.028 0.000 1.018 327 R HN 1.109 nan 8.270 nan 0.000 0.483 328 G N 1.680 110.498 108.800 0.030 0.000 2.176 328 G HA2 -0.272 3.688 3.960 0.000 0.000 0.253 328 G HA3 -0.272 3.688 3.960 0.000 0.000 0.253 328 G C 0.037 174.955 174.900 0.029 0.000 0.979 328 G CA -0.240 44.877 45.100 0.027 0.000 0.641 328 G HN 0.480 nan 8.290 nan 0.000 0.530 329 I N 0.917 121.508 120.570 0.036 0.000 2.529 329 I HA 0.405 4.575 4.170 0.000 0.000 0.284 329 I C 1.424 177.556 176.117 0.025 0.000 1.082 329 I CA -0.300 61.023 61.300 0.038 0.000 1.406 329 I CB 0.914 38.947 38.000 0.054 0.000 1.405 329 I HN -0.015 nan 8.210 nan 0.000 0.548 330 K N 3.198 123.609 120.400 0.018 0.000 2.063 330 K HA 0.165 4.485 4.320 0.000 0.000 0.204 330 K C 0.994 177.597 176.600 0.005 0.000 1.039 330 K CA 0.875 57.168 56.287 0.009 0.000 0.957 330 K CB -0.389 32.112 32.500 0.001 0.000 0.764 330 K HN 0.584 nan 8.250 nan 0.000 0.447 331 S N 2.571 118.273 115.700 0.004 0.000 3.593 331 S HA 0.033 4.503 4.470 0.000 0.000 0.224 331 S C 1.637 176.236 174.600 -0.001 0.000 1.333 331 S CA -0.263 57.934 58.200 -0.005 0.000 1.164 331 S CB -0.755 62.439 63.200 -0.011 0.000 1.281 331 S HN -0.024 nan 8.310 nan 0.000 0.457 332 V N 2.699 122.616 119.914 0.005 0.000 2.215 332 V HA -0.359 3.761 4.120 0.000 0.000 0.249 332 V C 2.834 178.922 176.094 -0.009 0.000 1.054 332 V CA 2.357 64.662 62.300 0.008 0.000 1.012 332 V CB -0.890 30.939 31.823 0.010 0.000 0.639 332 V HN 0.743 nan 8.190 nan 0.000 0.448 333 Q N 0.306 120.097 119.800 -0.016 0.000 2.152 333 Q HA -0.330 4.010 4.340 0.000 0.000 0.206 333 Q C 2.040 178.006 176.000 -0.057 0.000 0.985 333 Q CA 2.246 58.032 55.803 -0.029 0.000 0.863 333 Q CB -0.550 28.173 28.738 -0.025 0.000 0.904 333 Q HN 0.717 nan 8.270 nan 0.000 0.422 334 E N 1.435 121.597 120.200 -0.062 0.000 2.077 334 E HA -0.150 4.200 4.350 0.000 0.000 0.193 334 E C 1.950 178.454 176.600 -0.160 0.000 0.989 334 E CA 1.584 57.923 56.400 -0.101 0.000 0.800 334 E CB -0.138 29.515 29.700 -0.078 0.000 0.746 334 E HN 0.260 nan 8.360 nan 0.000 0.452 335 V N 0.774 120.620 119.914 -0.114 0.000 2.358 335 V HA -0.192 3.928 4.120 0.000 0.000 0.246 335 V C 2.413 178.412 176.094 -0.158 0.000 1.047 335 V CA 1.934 64.146 62.300 -0.146 0.000 1.035 335 V CB -0.730 31.115 31.823 0.036 0.000 0.658 335 V HN 0.328 nan 8.190 nan 0.000 0.452 336 E N 0.595 120.746 120.200 -0.081 0.000 2.058 336 E HA -0.276 4.074 4.350 0.000 0.000 0.194 336 E C 2.159 178.697 176.600 -0.103 0.000 0.997 336 E CA 2.068 58.433 56.400 -0.057 0.000 0.801 336 E CB -0.506 29.183 29.700 -0.018 0.000 0.746 336 E HN 0.460 nan 8.360 nan 0.000 0.450 337 M N -0.045 119.479 119.600 -0.127 0.000 2.117 337 M HA -0.141 4.339 4.480 0.000 0.000 0.262 337 M C 2.059 178.229 176.300 -0.216 0.000 1.065 337 M CA 1.466 56.681 55.300 -0.140 0.000 1.114 337 M CB -0.310 32.208 32.600 -0.136 0.000 1.361 337 M HN 0.264 nan 8.290 nan 0.000 0.408 338 L N -0.433 120.581 121.223 -0.347 0.000 2.083 338 L HA -0.222 4.118 4.340 0.000 0.000 0.209 338 L C 2.801 179.449 176.870 -0.371 0.000 1.083 338 L CA 1.349 55.894 54.840 -0.491 0.000 0.752 338 L CB -0.810 40.647 42.059 -1.004 0.000 0.899 338 L HN 0.396 nan 8.230 nan 0.000 0.433 339 R N 0.456 120.764 120.500 -0.321 0.000 2.066 339 R HA -0.152 4.188 4.340 0.000 0.000 0.232 339 R C 2.148 178.175 176.300 -0.455 0.000 1.131 339 R CA 1.414 57.331 56.100 -0.304 0.000 0.955 339 R CB -0.053 30.094 30.300 -0.256 0.000 0.851 339 R HN 0.416 nan 8.270 nan 0.000 0.432 340 E N 0.470 120.525 120.200 -0.243 0.000 2.118 340 E HA -0.219 4.131 4.350 0.000 0.000 0.195 340 E C 1.955 178.558 176.600 0.005 0.000 0.992 340 E CA 1.302 57.688 56.400 -0.024 0.000 0.804 340 E CB -0.011 29.728 29.700 0.064 0.000 0.741 340 E HN 0.379 nan 8.360 nan 0.000 0.458 341 K N 0.549 120.910 120.400 -0.066 0.000 2.097 341 K HA -0.095 4.225 4.320 0.000 0.000 0.206 341 K C 2.160 178.761 176.600 0.003 0.000 1.049 341 K CA 0.971 57.240 56.287 -0.031 0.000 0.933 341 K CB -0.098 32.356 32.500 -0.076 0.000 0.717 341 K HN 0.171 nan 8.250 nan 0.000 0.442 342 I N 0.015 120.559 120.570 -0.043 0.000 2.439 342 I HA -0.241 3.929 4.170 0.000 0.000 0.251 342 I C 1.831 178.023 176.117 0.125 0.000 1.139 342 I CA 0.972 62.279 61.300 0.011 0.000 1.438 342 I CB -0.321 37.667 38.000 -0.019 0.000 1.085 342 I HN 0.068 nan 8.210 nan 0.000 0.427 343 Y N 1.458 121.838 120.300 0.133 0.000 2.114 343 Y HA -0.131 4.419 4.550 0.000 0.000 0.284 343 Y C 2.732 178.728 175.900 0.159 0.000 1.143 343 Y CA 1.087 59.321 58.100 0.224 0.000 1.135 343 Y CB -1.512 37.077 38.460 0.215 0.000 0.980 343 Y HN 0.104 nan 8.280 nan 0.000 0.499 344 G N -0.366 108.582 108.800 0.246 0.000 2.476 344 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 344 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 344 G C 1.897 176.823 174.900 0.045 0.000 1.164 344 G CA 1.648 46.802 45.100 0.091 0.000 0.768 344 G HN 0.297 nan 8.290 nan 0.000 0.560 345 V N 0.680 120.640 119.914 0.077 0.000 2.261 345 V HA -0.148 3.972 4.120 0.000 0.000 0.246 345 V C 2.686 178.841 176.094 0.101 0.000 1.047 345 V CA 1.758 64.102 62.300 0.073 0.000 1.015 345 V CB -0.529 31.332 31.823 0.063 0.000 0.642 345 V HN 0.359 nan 8.190 nan 0.000 0.446 346 L N 0.732 122.041 121.223 0.144 0.000 2.093 346 L HA -0.147 4.194 4.340 0.000 0.000 0.208 346 L C 2.450 179.356 176.870 0.060 0.000 1.085 346 L CA 2.479 57.445 54.840 0.210 0.000 0.755 346 L CB -0.753 41.520 42.059 0.356 0.000 0.904 346 L HN 0.562 nan 8.230 nan 0.000 0.435 347 E N -0.070 119.959 120.200 -0.285 0.000 2.031 347 E HA -0.312 4.038 4.350 0.000 0.000 0.193 347 E C 2.077 178.442 176.600 -0.392 0.000 0.994 347 E CA 1.798 57.605 56.400 -0.988 0.000 0.800 347 E CB -0.447 28.701 29.700 -0.921 0.000 0.752 347 E HN 0.556 nan 8.360 nan 0.000 0.447 348 E N -0.594 119.509 120.200 -0.162 0.000 2.051 348 E HA -0.228 4.122 4.350 0.000 0.000 0.192 348 E C 2.018 178.623 176.600 0.007 0.000 0.991 348 E CA 1.534 57.898 56.400 -0.061 0.000 0.799 348 E CB -0.780 28.916 29.700 -0.008 0.000 0.748 348 E HN 0.541 nan 8.360 nan 0.000 0.449 349 Y N 1.036 121.312 120.300 -0.040 0.000 2.165 349 Y HA -0.256 4.294 4.550 0.000 0.000 0.286 349 Y C 2.396 178.315 175.900 0.033 0.000 1.155 349 Y CA 2.801 60.907 58.100 0.010 0.000 1.164 349 Y CB -0.771 37.711 38.460 0.038 0.000 0.978 349 Y HN 0.276 nan 8.280 nan 0.000 0.513 350 T N -0.695 113.902 114.554 0.072 0.000 2.857 350 T HA -0.197 4.153 4.350 0.000 0.000 0.266 350 T C 1.869 176.553 174.700 -0.027 0.000 1.048 350 T CA 1.273 63.386 62.100 0.021 0.000 1.139 350 T CB -0.586 68.352 68.868 0.116 0.000 0.874 350 T HN 0.602 nan 8.240 nan 0.000 0.455 351 R N 1.884 122.346 120.500 -0.063 0.000 2.081 351 R HA -0.075 4.265 4.340 0.000 0.000 0.235 351 R C 2.540 178.807 176.300 -0.055 0.000 1.131 351 R CA 1.941 58.011 56.100 -0.051 0.000 0.960 351 R CB -1.529 28.728 30.300 -0.072 0.000 0.856 351 R HN 0.577 nan 8.270 nan 0.000 0.436 352 T N -1.696 112.800 114.554 -0.096 0.000 3.014 352 T HA -0.040 4.310 4.350 0.000 0.000 0.263 352 T C 2.013 176.621 174.700 -0.154 0.000 1.078 352 T CA 1.046 63.081 62.100 -0.109 0.000 1.135 352 T CB -0.131 68.675 68.868 -0.104 0.000 0.895 352 T HN 0.504 nan 8.240 nan 0.000 0.480 353 T N -1.340 113.084 114.554 -0.217 0.000 3.054 353 T HA 0.108 4.458 4.350 0.000 0.000 0.259 353 T C 0.351 174.952 174.700 -0.166 0.000 1.092 353 T CA 0.300 62.266 62.100 -0.225 0.000 1.121 353 T CB -0.292 68.342 68.868 -0.391 0.000 0.912 353 T HN 0.552 nan 8.240 nan 0.000 0.489 354 H N 0.770 119.770 119.070 -0.117 0.000 2.514 354 H HA 0.378 4.934 4.556 0.000 0.000 0.226 354 H C -2.499 172.805 175.328 -0.040 0.000 1.421 354 H CA -1.717 54.299 56.048 -0.054 0.000 1.394 354 H CB 1.226 30.976 29.762 -0.021 0.000 1.701 354 H HN 0.175 nan 8.280 nan 0.000 0.515 355 P HA -0.118 nan 4.420 nan 0.000 0.230 355 P C 1.495 178.809 177.300 0.024 0.000 1.158 355 P CA 0.815 63.922 63.100 0.011 0.000 0.769 355 P CB 0.476 32.165 31.700 -0.018 0.000 0.807 356 N N 0.150 118.871 118.700 0.035 0.000 2.424 356 N HA -0.079 4.661 4.740 0.000 0.000 0.178 356 N C 0.170 175.716 175.510 0.061 0.000 1.060 356 N CA 0.569 53.641 53.050 0.036 0.000 0.901 356 N CB 0.258 38.757 38.487 0.019 0.000 0.979 356 N HN 0.144 nan 8.380 nan 0.000 0.451 357 E N 0.683 120.941 120.200 0.098 0.000 2.489 357 E HA 0.251 4.601 4.350 0.000 0.000 0.232 357 E C -2.011 174.630 176.600 0.068 0.000 0.990 357 E CA -2.094 54.358 56.400 0.086 0.000 0.768 357 E CB 1.356 31.125 29.700 0.114 0.000 1.270 357 E HN 0.125 nan 8.360 nan 0.000 0.423 358 P HA -0.107 nan 4.420 nan 0.000 0.215 358 P C 1.220 178.561 177.300 0.068 0.000 1.153 358 P CA 1.005 64.137 63.100 0.053 0.000 0.853 358 P CB 0.286 32.010 31.700 0.039 0.000 0.788 359 G N -0.443 108.388 108.800 0.052 0.000 2.509 359 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 359 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 359 G C 1.657 176.589 174.900 0.054 0.000 1.124 359 G CA 0.350 45.479 45.100 0.047 0.000 0.776 359 G HN 0.123 nan 8.290 nan 0.000 0.547 360 R N 0.139 120.670 120.500 0.051 0.000 2.159 360 R HA -0.245 4.095 4.340 0.000 0.000 0.249 360 R C 2.037 178.404 176.300 0.111 0.000 1.136 360 R CA 1.927 58.044 56.100 0.029 0.000 0.951 360 R CB -1.027 29.256 30.300 -0.028 0.000 0.876 360 R HN 0.298 nan 8.270 nan 0.000 0.440 361 F N 0.427 120.368 119.950 -0.015 0.000 2.043 361 F HA -0.169 4.359 4.527 0.000 0.000 0.297 361 F C 2.166 177.961 175.800 -0.008 0.000 1.121 361 F CA 1.822 59.824 58.000 0.003 0.000 1.199 361 F CB -1.226 37.779 39.000 0.009 0.000 0.968 361 F HN 0.183 nan 8.300 nan 0.000 0.478 362 A N -0.150 122.622 122.820 -0.081 0.000 1.908 362 A HA -0.276 4.044 4.320 0.000 0.000 0.218 362 A C 2.319 179.820 177.584 -0.139 0.000 1.181 362 A CA 2.019 53.937 52.037 -0.199 0.000 0.627 362 A CB -0.961 17.986 19.000 -0.087 0.000 0.818 362 A HN 0.481 nan 8.150 nan 0.000 0.445 363 K N -1.068 119.296 120.400 -0.061 0.000 2.152 363 K HA -0.148 4.172 4.320 0.000 0.000 0.206 363 K C 1.728 178.296 176.600 -0.054 0.000 1.048 363 K CA 1.276 57.535 56.287 -0.047 0.000 0.933 363 K CB -0.214 32.272 32.500 -0.023 0.000 0.721 363 K HN 0.297 nan 8.250 nan 0.000 0.447 364 L N 1.012 122.203 121.223 -0.053 0.000 2.005 364 L HA -0.088 4.252 4.340 0.000 0.000 0.207 364 L C 2.064 178.888 176.870 -0.077 0.000 1.072 364 L CA 1.515 56.334 54.840 -0.036 0.000 0.744 364 L CB -0.762 41.312 42.059 0.025 0.000 0.895 364 L HN 0.224 nan 8.230 nan 0.000 0.433 365 L N -1.195 119.926 121.223 -0.171 0.000 2.187 365 L HA -0.219 4.121 4.340 0.000 0.000 0.213 365 L C 2.126 178.923 176.870 -0.121 0.000 1.100 365 L CA 0.762 55.494 54.840 -0.181 0.000 0.765 365 L CB -0.467 41.377 42.059 -0.358 0.000 0.904 365 L HN 0.235 nan 8.230 nan 0.000 0.437 366 L N -0.430 120.727 121.223 -0.111 0.000 2.622 366 L HA -0.052 4.288 4.340 0.000 0.000 0.233 366 L C 2.203 179.040 176.870 -0.054 0.000 1.156 366 L CA 0.027 54.820 54.840 -0.077 0.000 0.866 366 L CB -0.360 41.658 42.059 -0.069 0.000 0.980 366 L HN 0.245 nan 8.230 nan 0.000 0.448 367 R N -0.183 120.286 120.500 -0.050 0.000 2.210 367 R HA 0.092 4.432 4.340 0.000 0.000 0.203 367 R C 2.031 178.308 176.300 -0.039 0.000 1.010 367 R CA 0.550 56.627 56.100 -0.039 0.000 1.008 367 R CB -0.257 30.023 30.300 -0.033 0.000 0.923 367 R HN 0.387 nan 8.270 nan 0.000 0.469 368 L N 0.709 121.909 121.223 -0.037 0.000 2.083 368 L HA -0.091 4.249 4.340 0.000 0.000 0.209 368 L C -0.620 176.235 176.870 -0.025 0.000 1.083 368 L CA 1.342 56.165 54.840 -0.028 0.000 0.752 368 L CB -1.511 40.540 42.059 -0.013 0.000 0.899 368 L HN 0.070 nan 8.230 nan 0.000 0.433 369 P HA -0.095 nan 4.420 nan 0.000 0.216 369 P C 1.595 178.882 177.300 -0.021 0.000 1.153 369 P CA 1.530 64.617 63.100 -0.022 0.000 0.844 369 P CB 0.050 31.735 31.700 -0.025 0.000 0.787 370 A N -0.517 122.287 122.820 -0.025 0.000 1.902 370 A HA -0.188 4.132 4.320 0.000 0.000 0.217 370 A C 2.122 179.690 177.584 -0.027 0.000 1.181 370 A CA 1.448 53.471 52.037 -0.024 0.000 0.623 370 A CB -1.684 17.300 19.000 -0.027 0.000 0.818 370 A HN 0.121 nan 8.150 nan 0.000 0.443 371 L N -0.396 120.806 121.223 -0.035 0.000 2.046 371 L HA -0.089 4.251 4.340 0.000 0.000 0.208 371 L C 2.416 179.266 176.870 -0.034 0.000 1.077 371 L CA 2.318 57.130 54.840 -0.046 0.000 0.747 371 L CB -0.670 41.352 42.059 -0.062 0.000 0.896 371 L HN 0.446 nan 8.230 nan 0.000 0.432 372 R N -0.842 119.644 120.500 -0.023 0.000 2.075 372 R HA -0.080 4.260 4.340 0.000 0.000 0.232 372 R C 2.288 178.581 176.300 -0.011 0.000 1.126 372 R CA 1.901 57.993 56.100 -0.014 0.000 0.963 372 R CB -0.800 29.496 30.300 -0.007 0.000 0.858 372 R HN 0.367 nan 8.270 nan 0.000 0.435 373 S N 0.331 116.025 115.700 -0.011 0.000 2.353 373 S HA -0.111 4.359 4.470 0.000 0.000 0.222 373 S C 1.889 176.487 174.600 -0.004 0.000 1.035 373 S CA 1.632 59.828 58.200 -0.007 0.000 1.025 373 S CB -0.331 62.865 63.200 -0.007 0.000 0.902 373 S HN 0.324 nan 8.310 nan 0.000 0.440 374 I N 1.253 121.820 120.570 -0.004 0.000 2.226 374 I HA -0.164 4.006 4.170 0.000 0.000 0.245 374 I C 2.681 178.803 176.117 0.009 0.000 1.100 374 I CA 1.212 62.516 61.300 0.007 0.000 1.374 374 I CB -0.916 37.088 38.000 0.006 0.000 1.057 374 I HN 0.379 nan 8.210 nan 0.000 0.413 375 G N 1.053 109.851 108.800 -0.003 0.000 2.422 375 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 375 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 375 G C 1.711 176.607 174.900 -0.007 0.000 1.146 375 G CA 0.391 45.490 45.100 -0.002 0.000 0.769 375 G HN 0.284 nan 8.290 nan 0.000 0.547 376 L N -0.022 121.196 121.223 -0.008 0.000 2.265 376 L HA -0.026 4.314 4.340 0.000 0.000 0.215 376 L C 2.511 179.374 176.870 -0.011 0.000 1.117 376 L CA 0.762 55.594 54.840 -0.012 0.000 0.782 376 L CB -0.126 41.928 42.059 -0.009 0.000 0.914 376 L HN 0.074 nan 8.230 nan 0.000 0.441 377 K N -0.838 119.561 120.400 -0.001 0.000 2.525 377 K HA 0.002 4.322 4.320 0.000 0.000 0.192 377 K C 1.900 178.503 176.600 0.005 0.000 1.029 377 K CA 0.355 56.645 56.287 0.005 0.000 1.029 377 K CB -0.243 32.268 32.500 0.018 0.000 0.814 377 K HN 0.386 nan 8.250 nan 0.000 0.503 378 C N -0.117 119.179 119.300 -0.005 0.000 2.587 378 C HA 0.073 4.533 4.460 0.000 0.000 0.282 378 C C 1.952 176.924 174.990 -0.029 0.000 1.277 378 C CA 0.397 59.408 59.018 -0.012 0.000 1.702 378 C CB -0.584 27.143 27.740 -0.021 0.000 2.113 378 C HN 0.602 nan 8.230 nan 0.000 0.490 379 L N -0.751 120.434 121.223 -0.063 0.000 3.803 379 L HA -0.178 4.163 4.340 0.000 0.000 0.407 379 L C 0.080 176.888 176.870 -0.105 0.000 0.735 379 L CA 1.428 56.225 54.840 -0.071 0.000 2.621 379 L CB -1.880 40.159 42.059 -0.034 0.000 1.075 379 L HN 0.704 nan 8.230 nan 0.000 0.644 380 E N -1.233 118.893 120.200 -0.124 0.000 2.412 380 E HA 0.499 4.849 4.350 0.000 0.000 0.279 380 E C -0.835 175.594 176.600 -0.285 0.000 0.984 380 E CA -0.975 55.332 56.400 -0.155 0.000 0.788 380 E CB 0.859 30.637 29.700 0.130 0.000 1.277 380 E HN 0.171 nan 8.360 nan 0.000 0.455 381 H N 1.157 120.026 119.070 -0.335 0.000 2.955 381 H HA 0.172 4.728 4.556 0.000 0.000 0.290 381 H C -0.080 175.079 175.328 -0.282 0.000 1.047 381 H CA -0.172 55.489 56.048 -0.646 0.000 1.484 381 H CB 0.291 29.120 29.762 -1.555 0.000 1.501 381 H HN 0.204 nan 8.280 nan 0.000 0.521 382 L N 4.182 125.429 121.223 0.041 0.000 2.543 382 L HA -0.190 4.150 4.340 0.000 0.000 0.285 382 L C 0.330 177.220 176.870 0.033 0.000 1.236 382 L CA 0.245 54.997 54.840 -0.147 0.000 0.871 382 L CB -0.085 41.659 42.059 -0.524 0.000 1.121 382 L HN 0.848 nan 8.230 nan 0.000 0.501 383 F N 0.419 120.540 119.950 0.285 0.000 2.987 383 F HA -0.330 4.197 4.527 -0.000 0.000 0.309 383 F C 1.140 177.032 175.800 0.154 0.000 0.724 383 F CA 0.846 58.975 58.000 0.216 0.000 1.079 383 F CB -2.595 36.532 39.000 0.213 0.000 1.432 383 F HN 0.382 nan 8.300 nan 0.000 0.351 384 F N -0.347 119.574 119.950 -0.048 0.000 2.502 384 F HA 0.060 4.587 4.527 0.000 0.000 0.298 384 F C 1.693 177.146 175.800 -0.577 0.000 1.111 384 F CA 1.109 58.867 58.000 -0.402 0.000 1.445 384 F CB -0.351 38.169 39.000 -0.801 0.000 1.081 384 F HN -0.052 nan 8.300 nan 0.000 0.558 385 F N -0.615 119.362 119.950 0.043 0.000 2.749 385 F HA 0.189 4.716 4.527 0.000 0.000 0.300 385 F C 1.710 177.475 175.800 -0.058 0.000 1.103 385 F CA 0.068 58.023 58.000 -0.074 0.000 1.342 385 F CB -0.398 38.614 39.000 0.020 0.000 1.098 385 F HN -0.270 nan 8.300 nan 0.000 0.586 386 K N 0.682 121.143 120.400 0.102 0.000 2.444 386 K HA 0.215 4.535 4.320 0.000 0.000 0.193 386 K C 0.580 177.176 176.600 -0.006 0.000 1.024 386 K CA 0.202 56.530 56.287 0.069 0.000 1.077 386 K CB -0.018 32.538 32.500 0.094 0.000 0.833 386 K HN 0.285 nan 8.250 nan 0.000 0.517 387 L N 1.922 123.085 121.223 -0.100 0.000 2.436 387 L HA 0.243 4.583 4.340 0.000 0.000 0.265 387 L C 0.829 177.625 176.870 -0.124 0.000 1.168 387 L CA -0.632 54.118 54.840 -0.150 0.000 0.815 387 L CB 0.430 42.260 42.059 -0.383 0.000 1.109 387 L HN 0.041 nan 8.230 nan 0.000 0.462 388 I N -0.194 120.330 120.570 -0.078 0.000 2.634 388 I HA 0.507 4.677 4.170 0.000 0.000 0.284 388 I C 0.904 176.988 176.117 -0.056 0.000 1.124 388 I CA -0.289 60.978 61.300 -0.056 0.000 1.417 388 I CB 0.129 38.102 38.000 -0.044 0.000 1.396 388 I HN 0.762 nan 8.210 nan 0.000 0.571 389 G N 4.583 113.360 108.800 -0.037 0.000 2.740 389 G HA2 -0.261 3.699 3.960 0.000 0.000 0.250 389 G HA3 -0.261 3.699 3.960 0.000 0.000 0.250 389 G C -0.703 174.175 174.900 -0.037 0.000 1.358 389 G CA 0.179 45.266 45.100 -0.021 0.000 0.897 389 G HN 1.095 nan 8.290 nan 0.000 0.567 390 D N -1.126 119.274 120.400 -0.001 0.000 2.198 390 D HA 0.610 5.250 4.640 0.000 0.000 0.247 390 D C -0.563 175.770 176.300 0.054 0.000 1.010 390 D CA 0.338 54.348 54.000 0.016 0.000 0.880 390 D CB 1.683 42.511 40.800 0.046 0.000 1.209 390 D HN 1.289 nan 8.370 nan 0.000 0.451 391 V N 4.180 124.151 119.914 0.095 0.000 2.850 391 V HA 0.234 4.355 4.120 0.000 0.000 0.276 391 V C -2.758 173.519 176.094 0.305 0.000 1.467 391 V CA -1.173 61.234 62.300 0.178 0.000 0.926 391 V CB 2.072 34.016 31.823 0.202 0.000 1.131 391 V HN 0.501 nan 8.190 nan 0.000 0.453 392 P HA 0.137 nan 4.420 nan 0.000 0.266 392 P C 1.264 178.709 177.300 0.242 0.000 1.193 392 P CA -0.018 63.225 63.100 0.238 0.000 0.770 392 P CB 0.861 32.644 31.700 0.138 0.000 0.836 393 I N 2.158 122.727 120.570 -0.001 0.000 2.087 393 I HA -0.263 3.907 4.170 0.000 0.000 0.240 393 I C 1.758 177.880 176.117 0.009 0.000 1.054 393 I CA 1.939 63.076 61.300 -0.272 0.000 1.311 393 I CB -1.059 36.518 38.000 -0.705 0.000 1.024 393 I HN 0.428 nan 8.210 nan 0.000 0.402 394 D N -0.156 120.244 120.400 0.001 0.000 2.221 394 D HA -0.152 4.488 4.640 0.000 0.000 0.204 394 D C 2.004 178.363 176.300 0.098 0.000 0.982 394 D CA 1.542 55.570 54.000 0.047 0.000 0.857 394 D CB -0.004 40.814 40.800 0.031 0.000 0.934 394 D HN 0.392 nan 8.370 nan 0.000 0.475 395 T N 0.281 114.919 114.554 0.141 0.000 2.852 395 T HA -0.071 4.279 4.350 0.000 0.000 0.256 395 T C 1.631 176.455 174.700 0.207 0.000 1.038 395 T CA 0.151 62.342 62.100 0.152 0.000 1.141 395 T CB -0.324 68.638 68.868 0.156 0.000 0.869 395 T HN 0.100 nan 8.240 nan 0.000 0.439 396 F N 2.049 122.100 119.950 0.169 0.000 2.120 396 F HA -0.080 4.447 4.527 0.000 0.000 0.300 396 F C 1.824 177.741 175.800 0.195 0.000 1.095 396 F CA 1.224 59.358 58.000 0.224 0.000 1.249 396 F CB -0.549 38.679 39.000 0.381 0.000 0.995 396 F HN 0.052 nan 8.300 nan 0.000 0.480 397 L N -0.769 120.547 121.223 0.154 0.000 2.005 397 L HA -0.250 4.090 4.340 0.000 0.000 0.207 397 L C 2.654 179.514 176.870 -0.018 0.000 1.072 397 L CA 1.142 56.004 54.840 0.036 0.000 0.744 397 L CB -0.722 41.435 42.059 0.162 0.000 0.895 397 L HN 0.181 nan 8.230 nan 0.000 0.433 398 M N 0.242 119.860 119.600 0.029 0.000 2.108 398 M HA -0.262 4.218 4.480 0.000 0.000 0.257 398 M C 2.268 178.563 176.300 -0.009 0.000 1.071 398 M CA 2.186 57.495 55.300 0.014 0.000 1.093 398 M CB -0.772 31.847 32.600 0.032 0.000 1.345 398 M HN 0.440 nan 8.290 nan 0.000 0.403 399 E N -1.604 118.584 120.200 -0.020 0.000 2.170 399 E HA -0.121 4.229 4.350 0.000 0.000 0.191 399 E C 1.967 178.532 176.600 -0.059 0.000 0.981 399 E CA 0.630 57.015 56.400 -0.024 0.000 0.830 399 E CB -0.323 29.380 29.700 0.004 0.000 0.775 399 E HN 0.371 nan 8.360 nan 0.000 0.470 400 M N 0.876 120.384 119.600 -0.153 0.000 2.175 400 M HA -0.025 4.455 4.480 0.000 0.000 0.264 400 M C 2.087 178.350 176.300 -0.061 0.000 1.063 400 M CA 1.019 56.228 55.300 -0.153 0.000 1.119 400 M CB -0.370 32.007 32.600 -0.372 0.000 1.377 400 M HN 0.209 nan 8.290 nan 0.000 0.415 401 L N 0.363 121.556 121.223 -0.050 0.000 2.711 401 L HA -0.081 4.259 4.340 0.000 0.000 0.242 401 L C -0.158 176.702 176.870 -0.017 0.000 1.153 401 L CA 0.508 55.338 54.840 -0.018 0.000 0.898 401 L CB -0.302 41.752 42.059 -0.008 0.000 1.044 401 L HN 0.278 nan 8.230 nan 0.000 0.437 402 E N -0.387 119.807 120.200 -0.010 0.000 2.923 402 E HA 0.415 4.765 4.350 0.000 0.000 0.266 402 E C 0.318 176.932 176.600 0.023 0.000 1.157 402 E CA 0.047 56.448 56.400 0.002 0.000 0.795 402 E CB 1.261 30.960 29.700 -0.003 0.000 1.454 402 E HN 0.120 nan 8.360 nan 0.000 0.386 403 G N 0.982 109.808 108.800 0.044 0.000 3.290 403 G HA2 -0.116 3.844 3.960 0.000 0.000 0.220 403 G HA3 -0.116 3.844 3.960 0.000 0.000 0.220 403 G C 0.476 175.467 174.900 0.151 0.000 0.940 403 G CA -0.081 45.068 45.100 0.083 0.000 0.884 403 G HN 0.296 nan 8.290 nan 0.000 0.649 404 T N 0.412 115.021 114.554 0.092 0.000 3.684 404 T HA 0.485 4.835 4.350 0.000 0.000 0.317 404 T C 0.843 175.534 174.700 -0.014 0.000 0.922 404 T CA 0.639 62.773 62.100 0.058 0.000 0.999 404 T CB 0.380 69.213 68.868 -0.058 0.000 1.204 404 T HN 0.972 nan 8.240 nan 0.000 0.534 405 T N 0.658 115.212 114.554 -0.000 0.000 2.860 405 T HA 0.621 4.971 4.350 0.000 0.000 0.299 405 T C 0.271 174.955 174.700 -0.026 0.000 1.045 405 T CA 0.498 62.588 62.100 -0.017 0.000 1.071 405 T CB 0.117 68.975 68.868 -0.016 0.000 0.985 405 T HN 0.462 nan 8.240 nan 0.000 0.537 406 D N 0.000 120.378 120.400 -0.036 0.000 6.856 406 D HA 0.000 4.640 4.640 0.000 0.000 0.175 406 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 406 D CB 0.000 40.760 40.800 -0.066 0.000 0.688 406 D HN 0.000 nan 8.370 nan 0.000 0.683