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 3eid_1_B DATA FIRST_RESID 176 DATA SEQUENCE PDYHEDIHTY LREMEVKCKP KVGYMKKQPD ITNSMRAILV DWLVEVGEEY DATA SEQUENCE KLQNETLHLA VNYIDRFLSS MSVLRGKLQL VGTAAMLLAS KFEEIYPPEV DATA SEQUENCE AEFVYITDDT YTKKQVLRME HLVLKVLTFD LAAPTVNQFL TQYFLHQQPA DATA SEQUENCE NCKVESLAMF LGELSLIDAD PYLKYLPSVI AGAAFHLALY TVTGQSWPES DATA SEQUENCE LIRKTGYTLE SLKPCLMDLH QTYLKAPQHA QQSIREKYKN SKYHGVSLLN DATA SEQUENCE PPETLNL 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 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P C 0.000 177.296 177.300 -0.007 0.000 1.155 176 P CA 0.000 63.113 63.100 0.022 0.000 0.800 176 P CB 0.000 31.703 31.700 0.006 0.000 0.726 177 D N -1.131 119.252 120.400 -0.027 0.000 2.354 177 D HA -0.074 4.566 4.640 0.000 0.000 0.216 177 D C 1.583 177.874 176.300 -0.016 0.000 0.970 177 D CA 2.120 56.114 54.000 -0.010 0.000 0.905 177 D CB -0.781 40.010 40.800 -0.015 0.000 0.903 177 D HN 0.505 nan 8.370 nan 0.000 0.508 178 Y N -1.785 118.474 120.300 -0.069 0.000 2.507 178 Y HA 0.296 4.846 4.550 0.000 0.000 0.263 178 Y C 2.292 178.192 175.900 -0.000 0.000 1.093 178 Y CA 1.045 59.110 58.100 -0.059 0.000 1.285 178 Y CB -0.858 37.538 38.460 -0.107 0.000 1.115 178 Y HN 0.589 nan 8.280 nan 0.000 0.533 179 H N -0.403 118.689 119.070 0.035 0.000 2.353 179 H HA -0.208 4.348 4.556 -0.000 0.000 0.298 179 H C 2.208 177.592 175.328 0.092 0.000 1.103 179 H CA 1.888 57.968 56.048 0.054 0.000 1.293 179 H CB 0.131 29.917 29.762 0.039 0.000 1.372 179 H HN 0.660 nan 8.280 nan 0.000 0.501 180 E N 0.178 120.504 120.200 0.210 0.000 2.072 180 E HA -0.170 4.180 4.350 0.000 0.000 0.191 180 E C 1.436 178.147 176.600 0.185 0.000 0.985 180 E CA 1.052 57.562 56.400 0.182 0.000 0.801 180 E CB 0.176 29.952 29.700 0.127 0.000 0.750 180 E HN 0.482 nan 8.360 nan 0.000 0.452 181 D N 0.459 120.938 120.400 0.132 0.000 2.144 181 D HA -0.140 4.500 4.640 0.000 0.000 0.199 181 D C 2.010 178.398 176.300 0.146 0.000 0.984 181 D CA 0.807 54.873 54.000 0.110 0.000 0.834 181 D CB -0.151 40.679 40.800 0.050 0.000 0.955 181 D HN 0.276 nan 8.370 nan 0.000 0.465 182 I N 0.203 120.861 120.570 0.148 0.000 2.252 182 I HA -0.276 3.894 4.170 0.000 0.000 0.245 182 I C 2.360 178.583 176.117 0.177 0.000 1.102 182 I CA 0.963 62.362 61.300 0.164 0.000 1.385 182 I CB -0.190 37.885 38.000 0.125 0.000 1.064 182 I HN 0.051 nan 8.210 nan 0.000 0.414 183 H N 1.003 120.139 119.070 0.109 0.000 2.267 183 H HA -0.178 4.378 4.556 0.000 0.000 0.297 183 H C 2.256 177.675 175.328 0.152 0.000 1.080 183 H CA 2.545 58.662 56.048 0.114 0.000 1.278 183 H CB -0.437 29.413 29.762 0.147 0.000 1.365 183 H HN 0.111 nan 8.280 nan 0.000 0.489 184 T N -0.005 114.614 114.554 0.108 0.000 2.721 184 T HA -0.263 4.087 4.350 0.000 0.000 0.268 184 T C 1.644 176.388 174.700 0.074 0.000 1.038 184 T CA 1.763 63.896 62.100 0.056 0.000 1.145 184 T CB -0.722 68.219 68.868 0.122 0.000 0.858 184 T HN 0.419 nan 8.240 nan 0.000 0.459 185 Y N 1.559 121.854 120.300 -0.008 0.000 2.184 185 Y HA 0.050 4.600 4.550 0.000 0.000 0.290 185 Y C 2.038 177.930 175.900 -0.013 0.000 1.129 185 Y CA 0.775 58.872 58.100 -0.005 0.000 1.144 185 Y CB -0.575 37.886 38.460 0.002 0.000 0.995 185 Y HN 0.127 nan 8.280 nan 0.000 0.513 186 L N -0.393 120.739 121.223 -0.153 0.000 2.131 186 L HA -0.235 4.105 4.340 0.000 0.000 0.210 186 L C 2.634 179.498 176.870 -0.011 0.000 1.092 186 L CA 1.024 55.721 54.840 -0.237 0.000 0.759 186 L CB -0.531 41.268 42.059 -0.433 0.000 0.903 186 L HN 0.117 nan 8.230 nan 0.000 0.435 187 R N 0.214 120.728 120.500 0.024 0.000 2.083 187 R HA -0.199 4.141 4.340 0.000 0.000 0.237 187 R C 2.080 178.379 176.300 -0.003 0.000 1.137 187 R CA 1.456 57.587 56.100 0.051 0.000 0.951 187 R CB -0.623 29.617 30.300 -0.100 0.000 0.851 187 R HN 0.467 nan 8.270 nan 0.000 0.434 188 E N -0.152 120.014 120.200 -0.056 0.000 2.110 188 E HA -0.135 4.215 4.350 0.000 0.000 0.193 188 E C 1.689 178.227 176.600 -0.105 0.000 0.988 188 E CA 0.893 57.259 56.400 -0.056 0.000 0.804 188 E CB 0.177 29.864 29.700 -0.021 0.000 0.745 188 E HN 0.113 nan 8.360 nan 0.000 0.458 189 M N 0.650 120.116 119.600 -0.223 0.000 2.388 189 M HA -0.075 4.405 4.480 0.000 0.000 0.265 189 M C 2.018 178.268 176.300 -0.084 0.000 1.088 189 M CA 1.054 56.217 55.300 -0.227 0.000 1.134 189 M CB -0.520 31.811 32.600 -0.449 0.000 1.384 189 M HN 0.212 nan 8.290 nan 0.000 0.447 190 E N 0.253 120.446 120.200 -0.011 0.000 2.268 190 E HA -0.084 4.266 4.350 0.000 0.000 0.195 190 E C 1.544 178.165 176.600 0.035 0.000 0.995 190 E CA 1.090 57.526 56.400 0.061 0.000 0.836 190 E CB -0.296 29.502 29.700 0.164 0.000 0.763 190 E HN 0.291 nan 8.360 nan 0.000 0.491 191 V N 1.257 121.179 119.914 0.015 0.000 2.535 191 V HA -0.124 3.996 4.120 0.000 0.000 0.246 191 V C 2.057 178.156 176.094 0.007 0.000 1.045 191 V CA 1.696 64.004 62.300 0.014 0.000 1.058 191 V CB -0.359 31.471 31.823 0.012 0.000 0.689 191 V HN 0.182 nan 8.190 nan 0.000 0.461 192 K N -0.562 119.835 120.400 -0.005 0.000 2.366 192 K HA 0.006 4.326 4.320 0.000 0.000 0.198 192 K C 1.499 178.100 176.600 0.000 0.000 1.044 192 K CA 1.105 57.388 56.287 -0.006 0.000 0.973 192 K CB -0.128 32.362 32.500 -0.016 0.000 0.767 192 K HN 0.414 nan 8.250 nan 0.000 0.475 193 C N 1.636 120.940 119.300 0.006 0.000 3.104 193 C HA 0.117 4.577 4.460 0.000 0.000 0.284 193 C C 0.273 175.284 174.990 0.035 0.000 1.326 193 C CA -0.868 58.162 59.018 0.019 0.000 1.725 193 C CB -0.877 26.873 27.740 0.017 0.000 2.156 193 C HN 0.370 nan 8.230 nan 0.000 0.638 194 K N 1.915 122.336 120.400 0.035 0.000 2.326 194 K HA 0.464 4.784 4.320 0.000 0.000 0.275 194 K C -2.706 173.923 176.600 0.047 0.000 1.018 194 K CA -0.547 55.768 56.287 0.047 0.000 0.962 194 K CB 0.040 32.565 32.500 0.041 0.000 0.953 194 K HN -0.005 nan 8.250 nan 0.000 0.475 195 P HA 0.145 nan 4.420 nan 0.000 0.277 195 P C -1.013 176.347 177.300 0.100 0.000 1.271 195 P CA -0.639 62.507 63.100 0.077 0.000 0.795 195 P CB 0.291 32.070 31.700 0.132 0.000 1.101 196 K N 0.783 121.254 120.400 0.120 0.000 2.349 196 K HA 0.186 4.506 4.320 0.000 0.000 0.289 196 K C 1.246 177.951 176.600 0.174 0.000 1.064 196 K CA -0.178 56.181 56.287 0.121 0.000 0.947 196 K CB -1.152 31.410 32.500 0.102 0.000 1.007 196 K HN 0.294 nan 8.250 nan 0.000 0.478 197 V N 2.196 122.153 119.914 0.072 0.000 2.317 197 V HA -0.184 3.936 4.120 0.000 0.000 0.251 197 V C 2.050 178.117 176.094 -0.045 0.000 1.065 197 V CA 2.628 64.934 62.300 0.009 0.000 1.049 197 V CB -0.338 31.459 31.823 -0.044 0.000 0.651 197 V HN 0.988 nan 8.190 nan 0.000 0.450 198 G N -1.560 107.224 108.800 -0.026 0.000 3.959 198 G HA2 0.172 4.132 3.960 0.000 0.000 0.298 198 G HA3 0.172 4.132 3.960 0.000 0.000 0.298 198 G C 0.714 175.594 174.900 -0.034 0.000 1.211 198 G CA 0.163 45.221 45.100 -0.070 0.000 1.001 198 G HN 0.696 nan 8.290 nan 0.000 0.561 199 Y N -1.493 118.801 120.300 -0.010 0.000 2.314 199 Y HA 0.075 4.625 4.550 -0.000 0.000 0.293 199 Y C 2.282 178.183 175.900 0.002 0.000 1.129 199 Y CA 0.958 59.055 58.100 -0.005 0.000 1.201 199 Y CB -0.052 38.408 38.460 0.002 0.000 0.999 199 Y HN 0.214 nan 8.280 nan 0.000 0.541 200 M N 1.435 120.734 119.600 -0.502 0.000 2.296 200 M HA -0.081 4.399 4.480 0.000 0.000 0.265 200 M C 1.962 178.205 176.300 -0.095 0.000 1.064 200 M CA 1.476 56.590 55.300 -0.311 0.000 1.109 200 M CB -0.495 31.845 32.600 -0.434 0.000 1.396 200 M HN 0.210 nan 8.290 nan 0.000 0.430 201 K N -0.262 120.086 120.400 -0.088 0.000 2.283 201 K HA -0.098 4.222 4.320 0.000 0.000 0.202 201 K C 1.038 177.636 176.600 -0.004 0.000 1.048 201 K CA 0.935 57.197 56.287 -0.041 0.000 0.948 201 K CB 0.120 32.592 32.500 -0.046 0.000 0.742 201 K HN 0.408 nan 8.250 nan 0.000 0.458 202 K N 0.045 120.459 120.400 0.025 0.000 2.358 202 K HA 0.085 4.405 4.320 0.000 0.000 0.197 202 K C 0.084 176.718 176.600 0.057 0.000 1.025 202 K CA -0.016 56.294 56.287 0.039 0.000 1.104 202 K CB 0.681 33.208 32.500 0.046 0.000 0.855 202 K HN -0.038 nan 8.250 nan 0.000 0.531 203 Q N 1.900 121.746 119.800 0.076 0.000 2.406 203 Q HA 0.105 4.445 4.340 0.000 0.000 0.242 203 Q C -1.801 174.231 176.000 0.054 0.000 1.036 203 Q CA -1.618 54.237 55.803 0.086 0.000 0.904 203 Q CB 1.259 30.083 28.738 0.144 0.000 1.244 203 Q HN 0.064 nan 8.270 nan 0.000 0.478 204 P HA -0.126 nan 4.420 nan 0.000 0.220 204 P C 0.422 177.739 177.300 0.028 0.000 1.148 204 P CA 1.180 64.296 63.100 0.028 0.000 0.803 204 P CB 0.587 32.300 31.700 0.023 0.000 0.782 205 D N -0.789 119.633 120.400 0.037 0.000 2.469 205 D HA 0.147 4.787 4.640 0.000 0.000 0.213 205 D C 0.545 176.870 176.300 0.041 0.000 1.135 205 D CA -0.255 53.766 54.000 0.035 0.000 0.834 205 D CB 0.195 41.016 40.800 0.035 0.000 1.009 205 D HN 0.204 nan 8.370 nan 0.000 0.507 206 I N -1.626 118.975 120.570 0.052 0.000 2.785 206 I HA 0.659 4.829 4.170 0.000 0.000 0.302 206 I C -0.419 175.725 176.117 0.046 0.000 1.069 206 I CA -0.783 60.551 61.300 0.058 0.000 1.045 206 I CB 2.227 40.280 38.000 0.087 0.000 1.236 206 I HN -0.183 nan 8.210 nan 0.000 0.429 207 T N -0.057 114.519 114.554 0.035 0.000 2.940 207 T HA 0.413 4.763 4.350 0.000 0.000 0.288 207 T C 0.527 175.238 174.700 0.019 0.000 1.045 207 T CA -0.647 61.462 62.100 0.015 0.000 1.018 207 T CB 1.450 70.322 68.868 0.006 0.000 1.151 207 T HN 0.767 nan 8.240 nan 0.000 0.529 208 N N 0.541 119.237 118.700 -0.007 0.000 2.060 208 N HA -0.217 4.523 4.740 0.000 0.000 0.195 208 N C 2.108 177.639 175.510 0.035 0.000 1.028 208 N CA 1.522 54.573 53.050 0.002 0.000 0.861 208 N CB -0.239 38.238 38.487 -0.017 0.000 1.029 208 N HN 0.624 nan 8.380 nan 0.000 0.428 209 S N 0.657 116.372 115.700 0.024 0.000 2.365 209 S HA -0.187 4.283 4.470 0.000 0.000 0.225 209 S C 1.888 176.514 174.600 0.044 0.000 1.039 209 S CA 1.189 59.406 58.200 0.028 0.000 1.033 209 S CB -0.171 63.034 63.200 0.008 0.000 0.887 209 S HN 0.241 nan 8.310 nan 0.000 0.447 210 M N 0.475 120.102 119.600 0.044 0.000 2.117 210 M HA -0.087 4.393 4.480 0.000 0.000 0.262 210 M C 2.570 178.916 176.300 0.077 0.000 1.065 210 M CA 1.579 56.910 55.300 0.052 0.000 1.114 210 M CB -0.586 32.044 32.600 0.050 0.000 1.361 210 M HN 0.369 nan 8.290 nan 0.000 0.408 211 R N 0.809 121.364 120.500 0.092 0.000 2.096 211 R HA -0.106 4.234 4.340 0.000 0.000 0.235 211 R C 2.187 178.559 176.300 0.121 0.000 1.127 211 R CA 1.515 57.686 56.100 0.119 0.000 0.968 211 R CB -0.223 30.158 30.300 0.134 0.000 0.861 211 R HN 0.342 nan 8.270 nan 0.000 0.440 212 A N 1.278 124.166 122.820 0.113 0.000 1.908 212 A HA -0.164 4.156 4.320 0.000 0.000 0.218 212 A C 2.147 179.816 177.584 0.143 0.000 1.181 212 A CA 1.543 53.661 52.037 0.136 0.000 0.627 212 A CB -0.517 18.575 19.000 0.153 0.000 0.818 212 A HN 0.363 nan 8.150 nan 0.000 0.445 213 I N -0.972 119.670 120.570 0.119 0.000 2.226 213 I HA -0.246 3.924 4.170 0.000 0.000 0.245 213 I C 2.432 178.649 176.117 0.167 0.000 1.100 213 I CA 1.294 62.666 61.300 0.120 0.000 1.374 213 I CB -0.311 37.730 38.000 0.069 0.000 1.057 213 I HN 0.397 nan 8.210 nan 0.000 0.413 214 L N 0.367 121.687 121.223 0.162 0.000 1.994 214 L HA -0.155 4.185 4.340 0.000 0.000 0.208 214 L C 2.418 179.461 176.870 0.288 0.000 1.071 214 L CA 1.805 56.786 54.840 0.235 0.000 0.745 214 L CB -0.414 41.755 42.059 0.184 0.000 0.892 214 L HN -0.014 nan 8.230 nan 0.000 0.431 215 V N 0.007 120.033 119.914 0.187 0.000 2.407 215 V HA -0.282 3.838 4.120 0.000 0.000 0.248 215 V C 2.426 178.589 176.094 0.115 0.000 1.055 215 V CA 1.947 64.323 62.300 0.128 0.000 1.049 215 V CB -0.916 30.953 31.823 0.078 0.000 0.662 215 V HN 0.611 nan 8.190 nan 0.000 0.455 216 D N -0.922 119.565 120.400 0.144 0.000 2.117 216 D HA -0.266 4.374 4.640 0.000 0.000 0.197 216 D C 2.018 178.423 176.300 0.174 0.000 0.987 216 D CA 1.682 55.764 54.000 0.136 0.000 0.829 216 D CB -0.091 40.802 40.800 0.154 0.000 0.961 216 D HN 0.593 nan 8.370 nan 0.000 0.460 217 W N 1.686 123.018 121.300 0.054 0.000 2.342 217 W HA -0.141 4.519 4.660 0.000 0.000 0.297 217 W C 2.193 178.749 176.519 0.062 0.000 1.213 217 W CA 1.174 58.552 57.345 0.056 0.000 1.251 217 W CB -0.613 28.881 29.460 0.058 0.000 1.136 217 W HN -0.026 nan 8.180 nan 0.000 0.526 218 L N -0.214 120.965 121.223 -0.074 0.000 2.083 218 L HA -0.253 4.087 4.340 0.000 0.000 0.209 218 L C 2.343 179.101 176.870 -0.187 0.000 1.083 218 L CA 1.302 55.986 54.840 -0.261 0.000 0.752 218 L CB -1.283 40.734 42.059 -0.070 0.000 0.899 218 L HN -0.140 nan 8.230 nan 0.000 0.433 219 V N -0.100 119.766 119.914 -0.080 0.000 2.332 219 V HA -0.311 3.809 4.120 0.000 0.000 0.248 219 V C 2.411 178.469 176.094 -0.061 0.000 1.055 219 V CA 1.899 64.170 62.300 -0.048 0.000 1.038 219 V CB -0.522 31.302 31.823 0.003 0.000 0.651 219 V HN 0.476 nan 8.190 nan 0.000 0.450 220 E N -0.134 120.019 120.200 -0.078 0.000 2.038 220 E HA -0.197 4.153 4.350 0.000 0.000 0.195 220 E C 2.286 178.803 176.600 -0.140 0.000 1.000 220 E CA 1.701 58.053 56.400 -0.079 0.000 0.803 220 E CB -0.304 29.374 29.700 -0.036 0.000 0.750 220 E HN 0.463 nan 8.360 nan 0.000 0.448 221 V N 0.966 120.697 119.914 -0.304 0.000 2.332 221 V HA -0.247 3.873 4.120 0.000 0.000 0.248 221 V C 2.371 178.418 176.094 -0.079 0.000 1.055 221 V CA 2.046 64.191 62.300 -0.259 0.000 1.038 221 V CB -1.048 30.453 31.823 -0.537 0.000 0.651 221 V HN 0.431 nan 8.190 nan 0.000 0.450 222 G N -0.798 107.950 108.800 -0.086 0.000 2.422 222 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 222 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 222 G C 1.521 176.428 174.900 0.011 0.000 1.146 222 G CA 0.629 45.721 45.100 -0.014 0.000 0.769 222 G HN 0.476 nan 8.290 nan 0.000 0.547 223 E N 0.447 120.640 120.200 -0.011 0.000 2.028 223 E HA -0.066 4.284 4.350 0.000 0.000 0.190 223 E C 2.342 178.923 176.600 -0.032 0.000 0.984 223 E CA 1.132 57.527 56.400 -0.008 0.000 0.800 223 E CB -0.364 29.330 29.700 -0.010 0.000 0.758 223 E HN 0.524 nan 8.360 nan 0.000 0.448 224 E N 0.303 120.469 120.200 -0.057 0.000 2.065 224 E HA -0.215 4.135 4.350 0.000 0.000 0.201 224 E C 1.221 177.659 176.600 -0.270 0.000 1.016 224 E CA 1.458 57.768 56.400 -0.151 0.000 0.818 224 E CB -0.389 29.229 29.700 -0.137 0.000 0.749 224 E HN 0.301 nan 8.360 nan 0.000 0.453 225 Y N 0.237 120.484 120.300 -0.088 0.000 2.493 225 Y HA 0.300 4.850 4.550 0.000 0.000 0.275 225 Y C -0.142 175.728 175.900 -0.049 0.000 1.183 225 Y CA 0.079 58.128 58.100 -0.085 0.000 1.258 225 Y CB 0.173 38.546 38.460 -0.145 0.000 1.108 225 Y HN -0.089 nan 8.280 nan 0.000 0.521 226 K N 0.929 121.356 120.400 0.045 0.000 3.451 226 K HA -0.214 4.106 4.320 0.000 0.000 0.273 226 K C -0.876 175.762 176.600 0.064 0.000 0.944 226 K CA 0.244 56.552 56.287 0.036 0.000 0.734 226 K CB -1.709 30.794 32.500 0.006 0.000 1.437 226 K HN 0.358 nan 8.250 nan 0.000 0.454 227 L N 1.028 122.298 121.223 0.078 0.000 2.379 227 L HA 0.216 4.556 4.340 0.000 0.000 0.269 227 L C 1.191 178.111 176.870 0.084 0.000 1.084 227 L CA -1.040 53.850 54.840 0.084 0.000 0.802 227 L CB 0.894 43.006 42.059 0.089 0.000 1.175 227 L HN 0.158 nan 8.230 nan 0.000 0.448 228 Q N 1.311 121.165 119.800 0.090 0.000 2.432 228 Q HA 0.007 4.347 4.340 0.000 0.000 0.264 228 Q C 0.469 176.543 176.000 0.125 0.000 1.035 228 Q CA 0.026 55.893 55.803 0.106 0.000 0.908 228 Q CB 0.511 29.309 28.738 0.101 0.000 1.280 228 Q HN 0.506 nan 8.270 nan 0.000 0.455 229 N N 1.546 120.345 118.700 0.164 0.000 2.309 229 N HA -0.170 4.570 4.740 0.000 0.000 0.182 229 N C 1.439 177.107 175.510 0.264 0.000 1.018 229 N CA 0.802 53.974 53.050 0.203 0.000 0.876 229 N CB 0.151 38.804 38.487 0.278 0.000 0.972 229 N HN 0.546 nan 8.380 nan 0.000 0.434 230 E N 0.902 121.231 120.200 0.214 0.000 2.077 230 E HA -0.100 4.250 4.350 0.000 0.000 0.193 230 E C 1.518 178.209 176.600 0.152 0.000 0.989 230 E CA 1.486 58.001 56.400 0.191 0.000 0.800 230 E CB -0.384 29.394 29.700 0.130 0.000 0.746 230 E HN 0.191 nan 8.360 nan 0.000 0.452 231 T N 1.163 115.789 114.554 0.121 0.000 2.699 231 T HA -0.202 4.148 4.350 0.000 0.000 0.268 231 T C 1.704 176.417 174.700 0.021 0.000 1.036 231 T CA 1.400 63.551 62.100 0.084 0.000 1.147 231 T CB -0.447 68.480 68.868 0.098 0.000 0.862 231 T HN 0.163 nan 8.240 nan 0.000 0.446 232 L N 0.617 121.849 121.223 0.015 0.000 1.994 232 L HA -0.098 4.242 4.340 0.000 0.000 0.208 232 L C 2.247 179.044 176.870 -0.122 0.000 1.071 232 L CA 1.978 56.774 54.840 -0.073 0.000 0.745 232 L CB -0.850 41.136 42.059 -0.123 0.000 0.892 232 L HN 0.313 nan 8.230 nan 0.000 0.431 233 H N -0.912 118.131 119.070 -0.044 0.000 2.353 233 H HA -0.184 4.372 4.556 0.000 0.000 0.298 233 H C 2.184 177.419 175.328 -0.156 0.000 1.103 233 H CA 2.299 58.308 56.048 -0.065 0.000 1.293 233 H CB -0.311 29.433 29.762 -0.030 0.000 1.372 233 H HN 0.302 nan 8.280 nan 0.000 0.501 234 L N -0.242 120.916 121.223 -0.108 0.000 2.017 234 L HA -0.217 4.123 4.340 0.000 0.000 0.208 234 L C 2.812 179.162 176.870 -0.867 0.000 1.073 234 L CA 0.998 55.555 54.840 -0.473 0.000 0.745 234 L CB -0.586 41.228 42.059 -0.408 0.000 0.894 234 L HN 0.362 nan 8.230 nan 0.000 0.432 235 A N -0.254 122.257 122.820 -0.516 0.000 1.892 235 A HA -0.197 4.123 4.320 0.000 0.000 0.218 235 A C 2.346 179.808 177.584 -0.203 0.000 1.188 235 A CA 2.148 53.982 52.037 -0.337 0.000 0.631 235 A CB -1.022 17.910 19.000 -0.114 0.000 0.822 235 A HN 0.207 nan 8.150 nan 0.000 0.447 236 V N 1.321 121.150 119.914 -0.141 0.000 2.287 236 V HA -0.321 3.799 4.120 0.000 0.000 0.248 236 V C 2.541 178.623 176.094 -0.020 0.000 1.053 236 V CA 2.279 64.552 62.300 -0.044 0.000 1.027 236 V CB -1.030 30.775 31.823 -0.030 0.000 0.646 236 V HN 0.804 nan 8.190 nan 0.000 0.447 237 N N -0.536 118.115 118.700 -0.082 0.000 2.120 237 N HA -0.212 4.528 4.740 0.000 0.000 0.188 237 N C 1.992 177.560 175.510 0.096 0.000 1.024 237 N CA 1.752 54.796 53.050 -0.010 0.000 0.852 237 N CB -0.145 38.316 38.487 -0.042 0.000 1.003 237 N HN 0.505 nan 8.380 nan 0.000 0.424 238 Y N 1.495 121.786 120.300 -0.015 0.000 2.145 238 Y HA -0.065 4.485 4.550 0.000 0.000 0.286 238 Y C 2.513 178.413 175.900 -0.001 0.000 1.145 238 Y CA 0.330 58.411 58.100 -0.030 0.000 1.148 238 Y CB -0.954 37.463 38.460 -0.073 0.000 0.981 238 Y HN 0.030 nan 8.280 nan 0.000 0.507 239 I N 0.098 120.753 120.570 0.141 0.000 2.127 239 I HA -0.328 3.842 4.170 0.000 0.000 0.241 239 I C 2.116 178.274 176.117 0.068 0.000 1.075 239 I CA 1.752 63.105 61.300 0.088 0.000 1.334 239 I CB -0.383 37.660 38.000 0.071 0.000 1.040 239 I HN 0.147 nan 8.210 nan 0.000 0.405 240 D N 0.533 120.964 120.400 0.052 0.000 2.097 240 D HA -0.161 4.479 4.640 0.000 0.000 0.195 240 D C 2.373 178.551 176.300 -0.204 0.000 0.989 240 D CA 1.297 55.271 54.000 -0.044 0.000 0.827 240 D CB -0.246 40.636 40.800 0.137 0.000 0.966 240 D HN 0.278 nan 8.370 nan 0.000 0.456 241 R N -0.392 120.088 120.500 -0.034 0.000 2.081 241 R HA -0.109 4.231 4.340 0.000 0.000 0.235 241 R C 2.285 178.540 176.300 -0.076 0.000 1.131 241 R CA 0.748 56.821 56.100 -0.044 0.000 0.960 241 R CB -0.456 29.863 30.300 0.031 0.000 0.856 241 R HN 0.145 nan 8.270 nan 0.000 0.436 242 F N 1.306 121.170 119.950 -0.144 0.000 2.046 242 F HA -0.209 4.318 4.527 -0.000 0.000 0.297 242 F C 1.844 177.524 175.800 -0.200 0.000 1.123 242 F CA 1.620 59.534 58.000 -0.143 0.000 1.199 242 F CB -0.241 38.698 39.000 -0.101 0.000 0.972 242 F HN -0.091 nan 8.300 nan 0.000 0.474 243 L N -0.619 120.548 121.223 -0.093 0.000 2.265 243 L HA -0.224 4.116 4.340 0.000 0.000 0.215 243 L C 2.362 178.935 176.870 -0.495 0.000 1.117 243 L CA 1.064 55.731 54.840 -0.287 0.000 0.782 243 L CB -0.849 40.998 42.059 -0.353 0.000 0.914 243 L HN 0.095 nan 8.230 nan 0.000 0.441 244 S N -0.536 114.822 115.700 -0.571 0.000 2.440 244 S HA -0.135 4.335 4.470 0.000 0.000 0.238 244 S C 1.867 176.366 174.600 -0.169 0.000 1.010 244 S CA 1.578 59.583 58.200 -0.325 0.000 0.972 244 S CB -0.070 63.007 63.200 -0.205 0.000 0.774 244 S HN 0.684 nan 8.310 nan 0.000 0.501 245 S N -1.326 114.236 115.700 -0.231 0.000 2.728 245 S HA 0.398 4.868 4.470 0.000 0.000 0.257 245 S C 0.149 174.604 174.600 -0.241 0.000 1.060 245 S CA -0.481 57.601 58.200 -0.197 0.000 1.126 245 S CB 0.308 63.391 63.200 -0.194 0.000 1.099 245 S HN 0.121 nan 8.310 nan 0.000 0.617 246 M N 2.778 122.180 119.600 -0.330 0.000 2.085 246 M HA 0.482 4.962 4.480 0.000 0.000 0.309 246 M C -0.706 175.517 176.300 -0.128 0.000 0.947 246 M CA -0.209 54.897 55.300 -0.324 0.000 0.918 246 M CB 1.176 33.331 32.600 -0.742 0.000 1.504 246 M HN 0.004 nan 8.290 nan 0.000 0.420 247 S N 2.343 118.009 115.700 -0.057 0.000 2.537 247 S HA 0.409 4.879 4.470 0.000 0.000 0.286 247 S C 0.099 174.726 174.600 0.045 0.000 1.299 247 S CA -0.394 57.812 58.200 0.009 0.000 1.067 247 S CB 0.393 63.598 63.200 0.009 0.000 0.864 247 S HN 0.498 nan 8.310 nan 0.000 0.494 248 V N 4.805 124.766 119.914 0.078 0.000 2.686 248 V HA 0.351 4.471 4.120 0.000 0.000 0.306 248 V C -0.023 176.118 176.094 0.078 0.000 1.065 248 V CA -0.818 61.542 62.300 0.100 0.000 0.894 248 V CB 1.697 33.610 31.823 0.149 0.000 1.004 248 V HN 0.738 nan 8.190 nan 0.000 0.424 249 L N 4.298 125.561 121.223 0.066 0.000 2.464 249 L HA 0.331 4.671 4.340 0.000 0.000 0.264 249 L C 2.067 178.973 176.870 0.060 0.000 1.199 249 L CA -0.208 54.666 54.840 0.056 0.000 0.818 249 L CB 0.475 42.563 42.059 0.049 0.000 1.102 249 L HN 0.839 nan 8.230 nan 0.000 0.473 250 R N 1.431 121.961 120.500 0.049 0.000 2.091 250 R HA -0.122 4.218 4.340 0.000 0.000 0.238 250 R C 1.671 178.001 176.300 0.050 0.000 1.136 250 R CA 1.521 57.648 56.100 0.046 0.000 0.959 250 R CB -1.003 29.315 30.300 0.030 0.000 0.856 250 R HN 0.823 nan 8.270 nan 0.000 0.437 251 G N 1.036 109.867 108.800 0.051 0.000 2.498 251 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 251 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 251 G C 1.282 176.269 174.900 0.146 0.000 1.119 251 G CA 0.366 45.506 45.100 0.067 0.000 0.766 251 G HN 0.202 nan 8.290 nan 0.000 0.552 252 K N -0.450 120.021 120.400 0.118 0.000 2.355 252 K HA 0.252 4.572 4.320 0.000 0.000 0.198 252 K C 2.003 178.625 176.600 0.037 0.000 1.039 252 K CA -0.360 55.987 56.287 0.100 0.000 1.075 252 K CB 0.211 32.743 32.500 0.053 0.000 0.870 252 K HN 0.314 nan 8.250 nan 0.000 0.540 253 L N 2.111 123.372 121.223 0.064 0.000 2.013 253 L HA -0.225 4.115 4.340 0.000 0.000 0.212 253 L C 2.452 179.339 176.870 0.029 0.000 1.073 253 L CA 1.980 56.850 54.840 0.049 0.000 0.753 253 L CB -0.386 41.713 42.059 0.066 0.000 0.890 253 L HN 0.217 nan 8.230 nan 0.000 0.432 254 Q N -1.235 118.605 119.800 0.065 0.000 2.170 254 Q HA -0.245 4.095 4.340 0.000 0.000 0.203 254 Q C 2.235 178.245 176.000 0.017 0.000 0.976 254 Q CA 1.836 57.685 55.803 0.077 0.000 0.858 254 Q CB -0.241 28.526 28.738 0.048 0.000 0.907 254 Q HN 0.533 nan 8.270 nan 0.000 0.433 255 L N -0.145 120.908 121.223 -0.283 0.000 2.042 255 L HA -0.173 4.167 4.340 0.000 0.000 0.210 255 L C 2.127 178.793 176.870 -0.340 0.000 1.076 255 L CA 1.488 55.927 54.840 -0.668 0.000 0.749 255 L CB -0.660 40.772 42.059 -1.045 0.000 0.893 255 L HN 0.094 nan 8.230 nan 0.000 0.432 256 V N 0.049 119.792 119.914 -0.284 0.000 2.255 256 V HA -0.271 3.849 4.120 0.000 0.000 0.247 256 V C 2.639 178.618 176.094 -0.191 0.000 1.051 256 V CA 1.936 64.024 62.300 -0.353 0.000 1.018 256 V CB -1.844 29.775 31.823 -0.340 0.000 0.641 256 V HN 0.622 nan 8.190 nan 0.000 0.445 257 G N -0.381 108.399 108.800 -0.032 0.000 2.476 257 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 257 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 257 G C 1.677 176.666 174.900 0.149 0.000 1.164 257 G CA 1.733 46.899 45.100 0.110 0.000 0.768 257 G HN 0.488 nan 8.290 nan 0.000 0.560 258 T N 1.762 116.429 114.554 0.187 0.000 2.622 258 T HA -0.027 4.323 4.350 0.000 0.000 0.266 258 T C 2.831 177.510 174.700 -0.036 0.000 1.047 258 T CA 1.834 64.063 62.100 0.215 0.000 1.159 258 T CB -0.550 68.475 68.868 0.261 0.000 0.863 258 T HN 0.390 nan 8.240 nan 0.000 0.422 259 A N 1.516 124.255 122.820 -0.133 0.000 1.902 259 A HA 0.128 4.448 4.320 0.000 0.000 0.217 259 A C 2.669 180.132 177.584 -0.202 0.000 1.181 259 A CA 1.951 53.854 52.037 -0.223 0.000 0.623 259 A CB -1.200 17.657 19.000 -0.238 0.000 0.818 259 A HN 0.520 nan 8.150 nan 0.000 0.443 260 A N -1.052 121.693 122.820 -0.125 0.000 1.883 260 A HA -0.187 4.133 4.320 0.000 0.000 0.217 260 A C 2.171 179.780 177.584 0.042 0.000 1.186 260 A CA 2.401 54.450 52.037 0.020 0.000 0.624 260 A CB -0.525 18.503 19.000 0.048 0.000 0.822 260 A HN 0.512 nan 8.150 nan 0.000 0.444 261 M N -0.781 118.805 119.600 -0.024 0.000 2.108 261 M HA -0.099 4.381 4.480 0.000 0.000 0.261 261 M C 1.906 178.089 176.300 -0.194 0.000 1.066 261 M CA 1.642 56.941 55.300 -0.002 0.000 1.107 261 M CB -0.732 31.956 32.600 0.148 0.000 1.356 261 M HN 0.413 nan 8.290 nan 0.000 0.406 262 L N -0.412 120.424 121.223 -0.646 0.000 2.017 262 L HA -0.152 4.188 4.340 0.000 0.000 0.208 262 L C 2.081 178.756 176.870 -0.324 0.000 1.073 262 L CA 1.867 56.128 54.840 -0.965 0.000 0.745 262 L CB -0.794 40.666 42.059 -0.998 0.000 0.894 262 L HN 0.387 nan 8.230 nan 0.000 0.432 263 L N -0.499 120.621 121.223 -0.172 0.000 2.046 263 L HA -0.200 4.140 4.340 0.000 0.000 0.208 263 L C 2.702 179.669 176.870 0.162 0.000 1.077 263 L CA 1.288 56.107 54.840 -0.035 0.000 0.747 263 L CB -0.890 41.099 42.059 -0.116 0.000 0.896 263 L HN 0.417 nan 8.230 nan 0.000 0.432 264 A N -0.861 122.114 122.820 0.258 0.000 1.902 264 A HA -0.215 4.105 4.320 0.000 0.000 0.217 264 A C 2.498 180.214 177.584 0.219 0.000 1.181 264 A CA 2.145 54.349 52.037 0.279 0.000 0.623 264 A CB -0.678 18.369 19.000 0.078 0.000 0.818 264 A HN 0.378 nan 8.150 nan 0.000 0.443 265 S N -0.341 115.444 115.700 0.141 0.000 2.370 265 S HA -0.167 4.303 4.470 0.000 0.000 0.226 265 S C 1.960 176.638 174.600 0.130 0.000 1.033 265 S CA 1.721 60.010 58.200 0.149 0.000 1.011 265 S CB -0.235 63.089 63.200 0.207 0.000 0.852 265 S HN 0.629 nan 8.310 nan 0.000 0.457 266 K N -0.183 120.282 120.400 0.109 0.000 2.097 266 K HA -0.033 4.287 4.320 0.000 0.000 0.205 266 K C 1.833 178.521 176.600 0.147 0.000 1.050 266 K CA 1.135 57.483 56.287 0.101 0.000 0.938 266 K CB -0.221 32.319 32.500 0.067 0.000 0.718 266 K HN 0.316 nan 8.250 nan 0.000 0.442 267 F N 1.713 121.701 119.950 0.063 0.000 2.098 267 F HA -0.148 4.379 4.527 0.000 0.000 0.294 267 F C 2.336 178.180 175.800 0.073 0.000 1.107 267 F CA 1.593 59.640 58.000 0.079 0.000 1.234 267 F CB 0.129 39.205 39.000 0.127 0.000 1.002 267 F HN -0.071 nan 8.300 nan 0.000 0.472 268 E N 0.077 120.377 120.200 0.167 0.000 2.162 268 E HA 0.012 4.362 4.350 0.000 0.000 0.193 268 E C 0.527 177.144 176.600 0.029 0.000 0.953 268 E CA 0.267 56.711 56.400 0.073 0.000 0.849 268 E CB -0.197 29.620 29.700 0.195 0.000 0.810 268 E HN 0.179 nan 8.360 nan 0.000 0.470 269 E N 0.436 120.675 120.200 0.066 0.000 2.390 269 E HA 0.033 4.383 4.350 0.000 0.000 0.261 269 E C 1.426 178.043 176.600 0.027 0.000 1.076 269 E CA 0.084 56.517 56.400 0.055 0.000 0.905 269 E CB 0.802 30.551 29.700 0.082 0.000 0.984 269 E HN 0.238 nan 8.360 nan 0.000 0.427 270 I N 0.265 120.850 120.570 0.025 0.000 2.193 270 I HA -0.178 3.992 4.170 0.000 0.000 0.240 270 I C 1.367 177.498 176.117 0.023 0.000 1.084 270 I CA 1.348 62.656 61.300 0.014 0.000 1.365 270 I CB -0.208 37.799 38.000 0.012 0.000 1.064 270 I HN 0.468 nan 8.210 nan 0.000 0.410 271 Y N 3.217 123.538 120.300 0.036 0.000 2.555 271 Y HA 0.611 5.160 4.550 0.000 0.000 0.326 271 Y C -2.639 173.298 175.900 0.062 0.000 0.984 271 Y CA -3.097 55.029 58.100 0.043 0.000 1.298 271 Y CB -0.867 37.615 38.460 0.038 0.000 1.094 271 Y HN -0.041 nan 8.280 nan 0.000 0.500 272 P HA 0.341 nan 4.420 nan 0.000 0.272 272 P C -2.993 174.374 177.300 0.111 0.000 1.230 272 P CA -1.251 61.914 63.100 0.109 0.000 0.788 272 P CB 1.029 32.799 31.700 0.116 0.000 0.949 273 P HA 0.220 nan 4.420 nan 0.000 0.275 273 P C -0.125 177.249 177.300 0.123 0.000 1.228 273 P CA -0.066 63.038 63.100 0.006 0.000 0.786 273 P CB 0.460 31.902 31.700 -0.431 0.000 0.927 274 E N 0.240 120.483 120.200 0.071 0.000 2.408 274 E HA 0.009 4.359 4.350 0.000 0.000 0.259 274 E C 1.188 177.894 176.600 0.177 0.000 1.110 274 E CA -0.494 55.970 56.400 0.106 0.000 0.929 274 E CB 0.443 30.183 29.700 0.068 0.000 0.971 274 E HN 0.106 nan 8.360 nan 0.000 0.438 275 V N 2.210 122.223 119.914 0.166 0.000 2.324 275 V HA -0.341 3.779 4.120 0.000 0.000 0.250 275 V C 2.108 178.320 176.094 0.198 0.000 1.060 275 V CA 2.346 64.761 62.300 0.192 0.000 1.042 275 V CB -0.919 30.965 31.823 0.102 0.000 0.650 275 V HN 0.864 nan 8.190 nan 0.000 0.450 276 A N -0.224 122.677 122.820 0.136 0.000 1.948 276 A HA -0.262 4.058 4.320 0.000 0.000 0.220 276 A C 2.202 179.878 177.584 0.152 0.000 1.177 276 A CA 1.966 54.081 52.037 0.129 0.000 0.636 276 A CB -0.442 18.609 19.000 0.084 0.000 0.815 276 A HN 0.580 nan 8.150 nan 0.000 0.449 277 E N -0.925 119.328 120.200 0.088 0.000 2.106 277 E HA -0.140 4.210 4.350 0.000 0.000 0.192 277 E C 1.631 178.179 176.600 -0.087 0.000 0.984 277 E CA 0.955 57.352 56.400 -0.005 0.000 0.806 277 E CB -0.407 29.142 29.700 -0.252 0.000 0.750 277 E HN 0.748 nan 8.360 nan 0.000 0.458 278 F N 0.363 120.305 119.950 -0.015 0.000 2.456 278 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 278 F C 2.317 178.202 175.800 0.141 0.000 1.104 278 F CA 0.365 58.380 58.000 0.025 0.000 1.435 278 F CB -0.159 38.835 39.000 -0.009 0.000 1.078 278 F HN -0.158 nan 8.300 nan 0.000 0.546 279 V N -0.861 119.237 119.914 0.305 0.000 2.283 279 V HA -0.317 3.803 4.120 0.000 0.000 0.243 279 V C 2.070 178.318 176.094 0.257 0.000 1.039 279 V CA 1.840 64.298 62.300 0.264 0.000 1.016 279 V CB -0.980 30.970 31.823 0.211 0.000 0.650 279 V HN 0.356 nan 8.190 nan 0.000 0.449 280 Y N 2.048 122.429 120.300 0.135 0.000 2.181 280 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 280 Y C 2.118 178.112 175.900 0.156 0.000 1.179 280 Y CA 2.223 60.397 58.100 0.124 0.000 1.179 280 Y CB -0.419 38.109 38.460 0.114 0.000 0.973 280 Y HN 0.430 nan 8.280 nan 0.000 0.519 281 I N -1.307 119.354 120.570 0.151 0.000 3.444 281 I HA 0.020 4.190 4.170 0.000 0.000 0.287 281 I C 1.420 177.712 176.117 0.292 0.000 1.302 281 I CA 1.296 62.695 61.300 0.165 0.000 1.368 281 I CB -0.731 37.431 38.000 0.271 0.000 1.048 281 I HN 0.290 nan 8.210 nan 0.000 0.487 282 T N -3.748 110.914 114.554 0.180 0.000 3.176 282 T HA 0.216 4.566 4.350 0.000 0.000 0.263 282 T C 0.315 174.965 174.700 -0.083 0.000 1.021 282 T CA -0.170 61.977 62.100 0.078 0.000 0.905 282 T CB -0.551 68.406 68.868 0.149 0.000 1.057 282 T HN 0.327 nan 8.240 nan 0.000 0.558 283 D N 2.135 122.471 120.400 -0.107 0.000 2.811 283 D HA -0.135 4.505 4.640 0.000 0.000 0.231 283 D C -0.194 176.045 176.300 -0.102 0.000 1.157 283 D CA 1.343 55.263 54.000 -0.133 0.000 0.716 283 D CB -1.565 39.158 40.800 -0.129 0.000 1.077 283 D HN 0.566 nan 8.370 nan 0.000 0.428 284 D N -2.792 117.572 120.400 -0.059 0.000 2.772 284 D HA -0.195 4.445 4.640 0.000 0.000 0.233 284 D C 1.097 177.331 176.300 -0.111 0.000 1.143 284 D CA 1.431 55.413 54.000 -0.030 0.000 0.700 284 D CB -1.571 39.230 40.800 0.002 0.000 1.076 284 D HN 0.434 nan 8.370 nan 0.000 0.430 285 T N -1.528 112.879 114.554 -0.246 0.000 2.821 285 T HA -0.137 4.213 4.350 0.000 0.000 0.267 285 T C 0.741 175.107 174.700 -0.558 0.000 1.046 285 T CA 1.178 62.979 62.100 -0.499 0.000 1.139 285 T CB 0.027 68.401 68.868 -0.823 0.000 0.871 285 T HN 0.297 nan 8.240 nan 0.000 0.454 286 Y N 1.116 121.422 120.300 0.010 0.000 2.485 286 Y HA 0.487 5.037 4.550 -0.000 0.000 0.345 286 Y C 0.931 176.853 175.900 0.035 0.000 0.998 286 Y CA -1.885 56.227 58.100 0.020 0.000 1.059 286 Y CB 0.677 39.151 38.460 0.023 0.000 1.234 286 Y HN -0.048 nan 8.280 nan 0.000 0.461 287 T N -2.167 112.498 114.554 0.185 0.000 2.753 287 T HA 0.155 4.505 4.350 0.000 0.000 0.309 287 T C 1.161 175.937 174.700 0.127 0.000 1.043 287 T CA -0.483 61.691 62.100 0.123 0.000 0.964 287 T CB 0.773 69.692 68.868 0.085 0.000 1.206 287 T HN 0.774 nan 8.240 nan 0.000 0.528 288 K N -0.102 120.356 120.400 0.097 0.000 2.116 288 K HA -0.005 4.315 4.320 0.000 0.000 0.203 288 K C 2.304 178.938 176.600 0.058 0.000 1.052 288 K CA 0.746 57.084 56.287 0.085 0.000 0.952 288 K CB -0.189 32.357 32.500 0.076 0.000 0.729 288 K HN 0.503 nan 8.250 nan 0.000 0.446 289 K N 1.115 121.544 120.400 0.048 0.000 2.103 289 K HA -0.168 4.152 4.320 0.000 0.000 0.207 289 K C 2.041 178.653 176.600 0.020 0.000 1.048 289 K CA 1.658 57.962 56.287 0.027 0.000 0.930 289 K CB 0.076 32.592 32.500 0.027 0.000 0.716 289 K HN 0.231 nan 8.250 nan 0.000 0.444 290 Q N -0.684 119.139 119.800 0.038 0.000 2.049 290 Q HA -0.089 4.251 4.340 0.000 0.000 0.198 290 Q C 2.042 178.023 176.000 -0.031 0.000 0.971 290 Q CA 1.503 57.315 55.803 0.016 0.000 0.833 290 Q CB 0.089 28.866 28.738 0.065 0.000 0.896 290 Q HN 0.135 nan 8.270 nan 0.000 0.434 291 V N 1.456 121.365 119.914 -0.007 0.000 2.295 291 V HA -0.276 3.844 4.120 0.000 0.000 0.246 291 V C 2.272 178.334 176.094 -0.053 0.000 1.049 291 V CA 1.590 63.864 62.300 -0.042 0.000 1.024 291 V CB -0.633 31.206 31.823 0.026 0.000 0.648 291 V HN 0.333 nan 8.190 nan 0.000 0.447 292 L N -0.649 120.562 121.223 -0.021 0.000 2.046 292 L HA -0.175 4.165 4.340 0.000 0.000 0.208 292 L C 2.829 179.693 176.870 -0.010 0.000 1.077 292 L CA 1.642 56.472 54.840 -0.016 0.000 0.747 292 L CB -0.609 41.448 42.059 -0.004 0.000 0.896 292 L HN 0.232 nan 8.230 nan 0.000 0.432 293 R N -0.834 119.654 120.500 -0.021 0.000 2.092 293 R HA -0.164 4.176 4.340 0.000 0.000 0.231 293 R C 2.219 178.522 176.300 0.005 0.000 1.119 293 R CA 1.351 57.446 56.100 -0.009 0.000 0.970 293 R CB -0.286 30.001 30.300 -0.021 0.000 0.864 293 R HN 0.230 nan 8.270 nan 0.000 0.440 294 M N 1.264 120.829 119.600 -0.057 0.000 2.132 294 M HA -0.135 4.345 4.480 0.000 0.000 0.263 294 M C 1.952 178.173 176.300 -0.130 0.000 1.065 294 M CA 1.626 56.856 55.300 -0.115 0.000 1.122 294 M CB -0.309 32.168 32.600 -0.205 0.000 1.365 294 M HN 0.052 nan 8.290 nan 0.000 0.411 295 E N -1.401 118.731 120.200 -0.114 0.000 2.070 295 E HA -0.323 4.027 4.350 0.000 0.000 0.197 295 E C 2.000 178.535 176.600 -0.109 0.000 1.004 295 E CA 1.911 58.231 56.400 -0.133 0.000 0.805 295 E CB -0.329 29.307 29.700 -0.106 0.000 0.744 295 E HN 0.712 nan 8.360 nan 0.000 0.451 296 H N -0.343 118.657 119.070 -0.116 0.000 2.353 296 H HA -0.127 4.429 4.556 0.000 0.000 0.300 296 H C 1.946 177.226 175.328 -0.080 0.000 1.090 296 H CA 1.742 57.738 56.048 -0.085 0.000 1.327 296 H CB -0.068 29.674 29.762 -0.033 0.000 1.383 296 H HN 0.207 nan 8.280 nan 0.000 0.508 297 L N -0.367 120.890 121.223 0.056 0.000 2.072 297 L HA -0.077 4.263 4.340 0.000 0.000 0.205 297 L C 2.186 179.107 176.870 0.084 0.000 1.079 297 L CA 1.108 55.993 54.840 0.074 0.000 0.752 297 L CB -0.627 41.510 42.059 0.129 0.000 0.906 297 L HN 0.170 nan 8.230 nan 0.000 0.436 298 V N -0.307 119.605 119.914 -0.005 0.000 2.343 298 V HA -0.317 3.803 4.120 0.000 0.000 0.247 298 V C 2.624 178.619 176.094 -0.164 0.000 1.051 298 V CA 1.985 64.279 62.300 -0.011 0.000 1.036 298 V CB -0.586 31.084 31.823 -0.255 0.000 0.654 298 V HN 0.424 nan 8.190 nan 0.000 0.451 299 L N -0.207 120.800 121.223 -0.361 0.000 2.042 299 L HA -0.267 4.073 4.340 0.000 0.000 0.210 299 L C 2.619 179.167 176.870 -0.536 0.000 1.076 299 L CA 2.217 56.643 54.840 -0.691 0.000 0.749 299 L CB -0.523 40.907 42.059 -1.049 0.000 0.893 299 L HN 0.362 nan 8.230 nan 0.000 0.432 300 K N -0.178 120.051 120.400 -0.284 0.000 2.001 300 K HA -0.157 4.163 4.320 0.000 0.000 0.208 300 K C 1.968 178.529 176.600 -0.066 0.000 1.048 300 K CA 1.524 57.753 56.287 -0.098 0.000 0.932 300 K CB -0.033 32.443 32.500 -0.040 0.000 0.715 300 K HN 0.050 nan 8.250 nan 0.000 0.437 301 V N 1.727 121.609 119.914 -0.054 0.000 2.343 301 V HA -0.220 3.900 4.120 0.000 0.000 0.247 301 V C 2.144 178.187 176.094 -0.085 0.000 1.051 301 V CA 1.544 63.793 62.300 -0.084 0.000 1.036 301 V CB -0.327 31.402 31.823 -0.156 0.000 0.654 301 V HN 0.355 nan 8.190 nan 0.000 0.451 302 L N 0.796 121.965 121.223 -0.090 0.000 2.610 302 L HA 0.026 4.366 4.340 0.000 0.000 0.232 302 L C 1.291 178.104 176.870 -0.095 0.000 1.149 302 L CA 0.853 55.623 54.840 -0.116 0.000 0.872 302 L CB -1.105 40.827 42.059 -0.212 0.000 0.992 302 L HN 0.716 nan 8.230 nan 0.000 0.447 303 T N -3.601 110.918 114.554 -0.057 0.000 3.720 303 T HA -0.320 4.030 4.350 0.000 0.000 0.381 303 T C 0.365 175.160 174.700 0.157 0.000 0.763 303 T CA 0.490 62.627 62.100 0.061 0.000 1.957 303 T CB -2.754 66.140 68.868 0.042 0.000 1.767 303 T HN 0.318 nan 8.240 nan 0.000 0.743 304 F N -1.116 118.762 119.950 -0.119 0.000 3.093 304 F HA -0.167 4.360 4.527 -0.000 0.000 0.283 304 F C 0.679 176.402 175.800 -0.128 0.000 0.848 304 F CA 1.414 59.339 58.000 -0.126 0.000 1.059 304 F CB -1.348 37.601 39.000 -0.085 0.000 1.191 304 F HN 0.540 nan 8.300 nan 0.000 0.514 305 D N 1.513 121.888 120.400 -0.042 0.000 2.564 305 D HA 0.309 4.949 4.640 0.000 0.000 0.226 305 D C 1.295 177.496 176.300 -0.164 0.000 1.149 305 D CA -0.091 53.877 54.000 -0.054 0.000 0.994 305 D CB 0.261 41.046 40.800 -0.025 0.000 1.029 305 D HN 0.324 nan 8.370 nan 0.000 0.517 306 L N 0.289 121.360 121.223 -0.253 0.000 2.513 306 L HA 0.158 4.498 4.340 0.000 0.000 0.222 306 L C 1.527 178.052 176.870 -0.575 0.000 1.096 306 L CA 0.157 54.702 54.840 -0.491 0.000 0.857 306 L CB 0.197 41.858 42.059 -0.663 0.000 1.026 306 L HN 0.145 nan 8.230 nan 0.000 0.469 307 A N 1.407 123.980 122.820 -0.412 0.000 3.051 307 A HA 0.510 4.830 4.320 0.000 0.000 0.257 307 A C 0.756 178.319 177.584 -0.035 0.000 1.785 307 A CA -0.139 51.782 52.037 -0.193 0.000 1.420 307 A CB -0.828 18.288 19.000 0.195 0.000 1.063 307 A HN 0.218 nan 8.150 nan 0.000 0.630 308 A N 1.887 124.682 122.820 -0.042 0.000 2.388 308 A HA 0.607 4.927 4.320 0.000 0.000 0.257 308 A C -2.482 175.102 177.584 -0.000 0.000 1.095 308 A CA -1.399 50.640 52.037 0.003 0.000 0.791 308 A CB -0.072 18.951 19.000 0.038 0.000 1.029 308 A HN 0.431 nan 8.150 nan 0.000 0.489 309 P HA 0.277 nan 4.420 nan 0.000 0.271 309 P C -0.071 177.256 177.300 0.044 0.000 1.216 309 P CA 0.256 63.343 63.100 -0.022 0.000 0.776 309 P CB 0.932 32.652 31.700 0.032 0.000 0.881 310 T N -1.782 112.775 114.554 0.005 0.000 2.906 310 T HA 0.283 4.633 4.350 0.000 0.000 0.295 310 T C 0.973 175.675 174.700 0.004 0.000 1.075 310 T CA -0.757 61.344 62.100 0.002 0.000 1.005 310 T CB 0.672 69.494 68.868 -0.076 0.000 1.136 310 T HN -0.047 nan 8.240 nan 0.000 0.498 311 V N 1.787 121.661 119.914 -0.066 0.000 2.278 311 V HA -0.228 3.892 4.120 0.000 0.000 0.251 311 V C 2.849 178.808 176.094 -0.224 0.000 1.062 311 V CA 2.669 64.914 62.300 -0.092 0.000 1.038 311 V CB -1.295 30.467 31.823 -0.101 0.000 0.646 311 V HN 1.023 nan 8.190 nan 0.000 0.447 312 N N -0.089 118.302 118.700 -0.514 0.000 2.094 312 N HA -0.248 4.492 4.740 0.000 0.000 0.191 312 N C 1.916 177.289 175.510 -0.228 0.000 1.023 312 N CA 2.039 54.864 53.050 -0.374 0.000 0.857 312 N CB -0.226 37.981 38.487 -0.468 0.000 1.013 312 N HN 0.600 nan 8.380 nan 0.000 0.426 313 Q N -1.528 118.137 119.800 -0.224 0.000 2.084 313 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 313 Q C 1.690 177.458 176.000 -0.387 0.000 0.978 313 Q CA 1.338 56.983 55.803 -0.263 0.000 0.844 313 Q CB -0.171 28.386 28.738 -0.302 0.000 0.898 313 Q HN 0.439 nan 8.270 nan 0.000 0.426 314 F N 0.302 120.046 119.950 -0.344 0.000 2.259 314 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 314 F C 1.960 177.170 175.800 -0.983 0.000 1.088 314 F CA 0.784 58.425 58.000 -0.598 0.000 1.358 314 F CB -0.122 38.559 39.000 -0.531 0.000 1.040 314 F HN 0.020 nan 8.300 nan 0.000 0.505 315 L N -0.368 120.519 121.223 -0.561 0.000 2.017 315 L HA -0.230 4.110 4.340 0.000 0.000 0.208 315 L C 2.651 178.837 176.870 -1.139 0.000 1.073 315 L CA 1.942 56.284 54.840 -0.830 0.000 0.745 315 L CB -1.172 40.521 42.059 -0.609 0.000 0.894 315 L HN 0.248 nan 8.230 nan 0.000 0.432 316 T N -3.460 110.732 114.554 -0.604 0.000 2.849 316 T HA -0.204 4.146 4.350 0.000 0.000 0.270 316 T C 1.783 176.385 174.700 -0.163 0.000 1.066 316 T CA 0.857 62.821 62.100 -0.227 0.000 1.130 316 T CB -0.209 68.652 68.868 -0.012 0.000 0.864 316 T HN 0.290 nan 8.240 nan 0.000 0.481 317 Q N 0.275 119.924 119.800 -0.252 0.000 2.049 317 Q HA -0.037 4.303 4.340 0.000 0.000 0.198 317 Q C 2.199 178.192 176.000 -0.011 0.000 0.971 317 Q CA 1.320 57.054 55.803 -0.116 0.000 0.833 317 Q CB -0.539 28.139 28.738 -0.101 0.000 0.896 317 Q HN 0.620 nan 8.270 nan 0.000 0.434 318 Y N -0.182 119.950 120.300 -0.279 0.000 2.333 318 Y HA -0.129 4.421 4.550 0.000 0.000 0.290 318 Y C 2.126 177.773 175.900 -0.422 0.000 1.144 318 Y CA -0.043 57.782 58.100 -0.457 0.000 1.228 318 Y CB -0.805 37.255 38.460 -0.666 0.000 0.985 318 Y HN 0.028 nan 8.280 nan 0.000 0.542 319 F N -0.211 119.668 119.950 -0.117 0.000 2.216 319 F HA -0.168 4.359 4.527 0.000 0.000 0.300 319 F C 2.076 177.876 175.800 0.000 0.000 1.085 319 F CA 0.573 58.550 58.000 -0.038 0.000 1.326 319 F CB -1.428 37.601 39.000 0.049 0.000 1.027 319 F HN 0.019 nan 8.300 nan 0.000 0.497 320 L N -0.938 120.379 121.223 0.156 0.000 2.450 320 L HA -0.192 4.148 4.340 0.000 0.000 0.224 320 L C 1.493 178.291 176.870 -0.120 0.000 1.149 320 L CA 1.033 55.863 54.840 -0.017 0.000 0.816 320 L CB -0.773 41.179 42.059 -0.179 0.000 0.932 320 L HN 0.278 nan 8.230 nan 0.000 0.449 321 H N -0.539 118.504 119.070 -0.046 0.000 2.537 321 H HA 0.241 4.797 4.556 0.000 0.000 0.295 321 H C 0.332 175.682 175.328 0.037 0.000 1.054 321 H CA -0.128 55.886 56.048 -0.058 0.000 1.156 321 H CB 0.468 30.137 29.762 -0.156 0.000 1.468 321 H HN 0.457 nan 8.280 nan 0.000 0.551 322 Q N 0.882 120.787 119.800 0.175 0.000 2.227 322 Q HA 0.396 4.736 4.340 0.000 0.000 0.245 322 Q C 0.039 176.098 176.000 0.100 0.000 0.926 322 Q CA -0.262 55.663 55.803 0.203 0.000 0.895 322 Q CB 1.484 30.369 28.738 0.245 0.000 1.230 322 Q HN 0.488 nan 8.270 nan 0.000 0.450 323 Q N 2.386 122.239 119.800 0.088 0.000 2.891 323 Q HA 0.378 4.718 4.340 0.000 0.000 0.242 323 Q C -2.551 173.471 176.000 0.036 0.000 0.959 323 Q CA -1.327 54.503 55.803 0.046 0.000 0.707 323 Q CB 0.329 29.088 28.738 0.036 0.000 1.283 323 Q HN 0.522 nan 8.270 nan 0.000 0.480 324 P HA 0.826 nan 4.420 nan 0.000 0.310 324 P C -0.175 177.146 177.300 0.035 0.000 1.309 324 P CA -0.331 62.784 63.100 0.025 0.000 0.769 324 P CB 0.763 32.469 31.700 0.011 0.000 1.327 325 A N 0.999 123.834 122.820 0.025 0.000 2.488 325 A HA 0.200 4.520 4.320 0.000 0.000 0.249 325 A C 0.353 177.927 177.584 -0.017 0.000 1.083 325 A CA -0.124 51.923 52.037 0.016 0.000 0.768 325 A CB -0.800 18.201 19.000 0.000 0.000 1.017 325 A HN 0.562 nan 8.150 nan 0.000 0.496 326 N N 2.239 120.920 118.700 -0.032 0.000 2.479 326 N HA 0.151 4.891 4.740 0.000 0.000 0.261 326 N C 0.607 176.034 175.510 -0.139 0.000 0.979 326 N CA -0.493 52.514 53.050 -0.071 0.000 0.930 326 N CB 1.314 39.775 38.487 -0.044 0.000 1.172 326 N HN 0.539 nan 8.380 nan 0.000 0.499 327 C N 2.874 122.063 119.300 -0.185 0.000 2.425 327 C HA -0.034 4.426 4.460 0.000 0.000 0.277 327 C C 2.507 177.289 174.990 -0.347 0.000 1.280 327 C CA 0.641 59.503 59.018 -0.260 0.000 1.744 327 C CB -0.306 27.255 27.740 -0.298 0.000 1.989 327 C HN 0.718 nan 8.230 nan 0.000 0.491 328 K N 0.354 120.521 120.400 -0.388 0.000 2.026 328 K HA -0.119 4.201 4.320 0.000 0.000 0.208 328 K C 1.930 178.488 176.600 -0.070 0.000 1.048 328 K CA 1.265 57.413 56.287 -0.231 0.000 0.929 328 K CB -0.373 32.025 32.500 -0.170 0.000 0.713 328 K HN 0.347 nan 8.250 nan 0.000 0.439 329 V N 1.914 121.784 119.914 -0.074 0.000 2.282 329 V HA -0.290 3.830 4.120 0.000 0.000 0.249 329 V C 2.073 178.190 176.094 0.038 0.000 1.057 329 V CA 1.904 64.191 62.300 -0.021 0.000 1.032 329 V CB -0.454 31.353 31.823 -0.027 0.000 0.645 329 V HN 0.386 nan 8.190 nan 0.000 0.447 330 E N -0.094 120.044 120.200 -0.103 0.000 2.047 330 E HA -0.169 4.181 4.350 0.000 0.000 0.191 330 E C 2.445 179.120 176.600 0.124 0.000 0.987 330 E CA 1.571 57.804 56.400 -0.278 0.000 0.799 330 E CB -0.252 29.015 29.700 -0.722 0.000 0.752 330 E HN 0.520 nan 8.360 nan 0.000 0.449 331 S N 1.065 116.874 115.700 0.182 0.000 2.368 331 S HA -0.150 4.320 4.470 0.000 0.000 0.225 331 S C 1.916 176.713 174.600 0.329 0.000 1.030 331 S CA 0.738 59.174 58.200 0.394 0.000 0.999 331 S CB -0.200 63.302 63.200 0.502 0.000 0.844 331 S HN 0.131 nan 8.310 nan 0.000 0.459 332 L N 1.938 123.281 121.223 0.200 0.000 2.027 332 L HA 0.045 4.385 4.340 0.000 0.000 0.206 332 L C 2.352 179.294 176.870 0.120 0.000 1.074 332 L CA 1.905 56.825 54.840 0.133 0.000 0.745 332 L CB -1.163 40.931 42.059 0.058 0.000 0.898 332 L HN 0.230 nan 8.230 nan 0.000 0.433 333 A N -0.861 122.074 122.820 0.192 0.000 1.883 333 A HA -0.285 4.035 4.320 0.000 0.000 0.217 333 A C 2.330 180.026 177.584 0.188 0.000 1.186 333 A CA 2.304 54.484 52.037 0.238 0.000 0.624 333 A CB -0.719 18.596 19.000 0.525 0.000 0.822 333 A HN 0.519 nan 8.150 nan 0.000 0.444 334 M N -1.393 118.381 119.600 0.288 0.000 2.073 334 M HA -0.135 4.345 4.480 0.000 0.000 0.258 334 M C 1.869 178.142 176.300 -0.046 0.000 1.070 334 M CA 2.047 57.489 55.300 0.236 0.000 1.103 334 M CB -0.736 32.118 32.600 0.422 0.000 1.321 334 M HN 0.521 nan 8.290 nan 0.000 0.405 335 F N 0.076 119.740 119.950 -0.477 0.000 2.095 335 F HA -0.226 4.301 4.527 0.000 0.000 0.298 335 F C 1.652 177.125 175.800 -0.544 0.000 1.104 335 F CA 1.850 59.229 58.000 -1.035 0.000 1.232 335 F CB -0.611 37.803 39.000 -0.977 0.000 0.987 335 F HN 0.159 nan 8.300 nan 0.000 0.475 336 L N -0.045 120.831 121.223 -0.577 0.000 2.056 336 L HA -0.098 4.242 4.340 0.000 0.000 0.207 336 L C 2.866 179.470 176.870 -0.444 0.000 1.078 336 L CA 1.301 55.782 54.840 -0.600 0.000 0.749 336 L CB -1.689 40.147 42.059 -0.373 0.000 0.901 336 L HN 0.343 nan 8.230 nan 0.000 0.433 337 G N -0.467 108.183 108.800 -0.250 0.000 2.418 337 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 337 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 337 G C 1.473 176.309 174.900 -0.107 0.000 1.158 337 G CA 0.799 45.815 45.100 -0.140 0.000 0.771 337 G HN 0.382 nan 8.290 nan 0.000 0.545 338 E N -0.122 119.994 120.200 -0.140 0.000 2.051 338 E HA -0.034 4.316 4.350 0.000 0.000 0.192 338 E C 2.547 178.967 176.600 -0.298 0.000 0.991 338 E CA 0.544 56.840 56.400 -0.174 0.000 0.799 338 E CB -0.220 29.387 29.700 -0.155 0.000 0.748 338 E HN 0.409 nan 8.360 nan 0.000 0.449 339 L N 0.717 121.653 121.223 -0.479 0.000 2.127 339 L HA -0.219 4.121 4.340 0.000 0.000 0.211 339 L C 2.682 179.305 176.870 -0.411 0.000 1.089 339 L CA 1.396 55.944 54.840 -0.485 0.000 0.757 339 L CB -0.622 41.040 42.059 -0.662 0.000 0.899 339 L HN 0.293 nan 8.230 nan 0.000 0.434 340 S N 0.221 115.624 115.700 -0.496 0.000 2.399 340 S HA -0.188 4.282 4.470 0.000 0.000 0.231 340 S C 1.936 176.383 174.600 -0.255 0.000 1.022 340 S CA 0.938 58.729 58.200 -0.682 0.000 0.983 340 S CB -0.647 62.082 63.200 -0.785 0.000 0.803 340 S HN 0.414 nan 8.310 nan 0.000 0.480 341 L N 0.690 121.817 121.223 -0.160 0.000 2.129 341 L HA -0.105 4.235 4.340 0.000 0.000 0.212 341 L C 2.573 179.439 176.870 -0.008 0.000 1.087 341 L CA 1.019 55.823 54.840 -0.060 0.000 0.757 341 L CB -0.740 41.248 42.059 -0.118 0.000 0.896 341 L HN 0.339 nan 8.230 nan 0.000 0.434 342 I N -0.492 120.055 120.570 -0.038 0.000 2.202 342 I HA -0.155 4.015 4.170 0.000 0.000 0.242 342 I C 0.420 176.597 176.117 0.101 0.000 1.091 342 I CA 1.226 62.537 61.300 0.019 0.000 1.368 342 I CB -0.770 37.197 38.000 -0.055 0.000 1.058 342 I HN 0.221 nan 8.210 nan 0.000 0.410 343 D N 1.679 122.164 120.400 0.141 0.000 2.485 343 D HA 0.347 4.987 4.640 0.000 0.000 0.221 343 D C 1.274 177.698 176.300 0.208 0.000 1.112 343 D CA -0.003 54.120 54.000 0.206 0.000 0.911 343 D CB 1.567 42.528 40.800 0.268 0.000 1.019 343 D HN 0.039 nan 8.370 nan 0.000 0.516 344 A N 2.237 125.128 122.820 0.119 0.000 1.986 344 A HA -0.184 4.136 4.320 0.000 0.000 0.220 344 A C 1.052 178.638 177.584 0.003 0.000 1.171 344 A CA 1.165 53.241 52.037 0.065 0.000 0.640 344 A CB -0.042 18.955 19.000 -0.005 0.000 0.811 344 A HN 0.365 nan 8.150 nan 0.000 0.451 345 D N -1.295 119.095 120.400 -0.016 0.000 2.329 345 D HA 0.375 5.015 4.640 0.000 0.000 0.232 345 D C -1.857 174.382 176.300 -0.101 0.000 1.088 345 D CA -2.120 51.832 54.000 -0.079 0.000 0.835 345 D CB 1.523 42.280 40.800 -0.071 0.000 1.078 345 D HN 0.085 nan 8.370 nan 0.000 0.495 346 P HA 0.022 nan 4.420 nan 0.000 0.257 346 P C 0.648 177.753 177.300 -0.326 0.000 1.241 346 P CA 0.131 63.022 63.100 -0.349 0.000 0.816 346 P CB 0.167 31.625 31.700 -0.403 0.000 1.150 347 Y N 0.198 120.534 120.300 0.061 0.000 2.497 347 Y HA -0.005 4.545 4.550 0.000 0.000 0.292 347 Y C 2.326 178.264 175.900 0.064 0.000 1.137 347 Y CA 0.643 58.825 58.100 0.137 0.000 1.285 347 Y CB -1.122 37.407 38.460 0.116 0.000 0.991 347 Y HN -0.134 nan 8.280 nan 0.000 0.556 348 L N -0.159 121.111 121.223 0.078 0.000 2.275 348 L HA -0.198 4.142 4.340 0.000 0.000 0.215 348 L C 2.133 178.961 176.870 -0.070 0.000 1.119 348 L CA 1.089 55.950 54.840 0.034 0.000 0.790 348 L CB -0.329 41.735 42.059 0.008 0.000 0.919 348 L HN 0.157 nan 8.230 nan 0.000 0.443 349 K N -0.470 119.785 120.400 -0.242 0.000 2.360 349 K HA -0.095 4.225 4.320 0.000 0.000 0.201 349 K C -0.436 175.866 176.600 -0.497 0.000 1.046 349 K CA 0.854 56.859 56.287 -0.470 0.000 0.945 349 K CB 0.034 32.050 32.500 -0.805 0.000 0.750 349 K HN 0.173 nan 8.250 nan 0.000 0.464 350 Y N 0.180 120.477 120.300 -0.005 0.000 2.429 350 Y HA 0.303 4.853 4.550 0.000 0.000 0.342 350 Y C 0.346 176.238 175.900 -0.014 0.000 1.004 350 Y CA -1.073 57.014 58.100 -0.022 0.000 1.075 350 Y CB 0.987 39.443 38.460 -0.007 0.000 1.214 350 Y HN -0.225 nan 8.280 nan 0.000 0.455 351 L N 4.776 126.066 121.223 0.111 0.000 2.461 351 L HA 0.093 4.433 4.340 0.000 0.000 0.272 351 L C -1.397 175.468 176.870 -0.009 0.000 1.197 351 L CA -1.338 53.523 54.840 0.035 0.000 0.836 351 L CB 0.553 42.608 42.059 -0.005 0.000 1.105 351 L HN 0.477 nan 8.230 nan 0.000 0.477 352 P HA -0.217 nan 4.420 nan 0.000 0.216 352 P C 1.640 178.785 177.300 -0.258 0.000 1.153 352 P CA 1.655 64.736 63.100 -0.032 0.000 0.858 352 P CB 0.098 31.878 31.700 0.132 0.000 0.789 353 S N -1.224 114.059 115.700 -0.696 0.000 2.370 353 S HA -0.157 4.313 4.470 0.000 0.000 0.226 353 S C 2.012 176.510 174.600 -0.170 0.000 1.033 353 S CA 1.741 59.397 58.200 -0.906 0.000 1.011 353 S CB -1.765 60.892 63.200 -0.904 0.000 0.852 353 S HN -0.032 nan 8.310 nan 0.000 0.457 354 V N 2.264 122.044 119.914 -0.224 0.000 2.307 354 V HA -0.105 4.015 4.120 0.000 0.000 0.245 354 V C 2.515 178.454 176.094 -0.259 0.000 1.045 354 V CA 1.887 63.974 62.300 -0.356 0.000 1.024 354 V CB -0.758 30.844 31.823 -0.368 0.000 0.651 354 V HN 0.493 nan 8.190 nan 0.000 0.449 355 I N 0.537 121.013 120.570 -0.157 0.000 2.163 355 I HA -0.276 3.894 4.170 0.000 0.000 0.243 355 I C 2.692 178.767 176.117 -0.069 0.000 1.085 355 I CA 1.615 62.839 61.300 -0.125 0.000 1.347 355 I CB -0.654 37.313 38.000 -0.055 0.000 1.044 355 I HN 0.301 nan 8.210 nan 0.000 0.408 356 A N 0.969 123.787 122.820 -0.003 0.000 1.908 356 A HA -0.155 4.165 4.320 0.000 0.000 0.218 356 A C 2.430 180.211 177.584 0.328 0.000 1.181 356 A CA 2.034 54.140 52.037 0.115 0.000 0.627 356 A CB -1.445 17.574 19.000 0.032 0.000 0.818 356 A HN 0.483 nan 8.150 nan 0.000 0.445 357 G N -0.561 108.405 108.800 0.276 0.000 2.433 357 G HA2 0.002 3.962 3.960 0.000 0.000 0.216 357 G HA3 0.002 3.962 3.960 0.000 0.000 0.216 357 G C 1.808 176.583 174.900 -0.209 0.000 1.186 357 G CA 1.571 46.632 45.100 -0.066 0.000 0.779 357 G HN 0.825 nan 8.290 nan 0.000 0.543 358 A N 1.276 123.951 122.820 -0.241 0.000 1.883 358 A HA 0.143 4.463 4.320 0.000 0.000 0.217 358 A C 2.849 180.427 177.584 -0.009 0.000 1.186 358 A CA 2.677 54.606 52.037 -0.179 0.000 0.624 358 A CB -0.985 17.877 19.000 -0.230 0.000 0.822 358 A HN 0.885 nan 8.150 nan 0.000 0.444 359 A N -1.134 121.700 122.820 0.023 0.000 1.865 359 A HA -0.083 4.237 4.320 0.000 0.000 0.217 359 A C 2.096 179.793 177.584 0.189 0.000 1.191 359 A CA 1.790 53.863 52.037 0.059 0.000 0.623 359 A CB -0.873 18.150 19.000 0.038 0.000 0.826 359 A HN 0.762 nan 8.150 nan 0.000 0.444 360 F N 0.371 120.441 119.950 0.200 0.000 2.095 360 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 360 F C 2.231 178.221 175.800 0.316 0.000 1.104 360 F CA 2.444 60.643 58.000 0.332 0.000 1.232 360 F CB -0.691 38.603 39.000 0.491 0.000 0.987 360 F HN 0.542 nan 8.300 nan 0.000 0.475 361 H N -0.357 118.798 119.070 0.142 0.000 2.321 361 H HA -0.167 4.389 4.556 -0.000 0.000 0.300 361 H C 2.087 177.414 175.328 -0.002 0.000 1.087 361 H CA 2.265 58.334 56.048 0.035 0.000 1.319 361 H CB -0.629 29.148 29.762 0.026 0.000 1.379 361 H HN 0.304 nan 8.280 nan 0.000 0.501 362 L N 0.583 121.757 121.223 -0.082 0.000 2.046 362 L HA -0.026 4.314 4.340 0.000 0.000 0.208 362 L C 2.450 179.291 176.870 -0.048 0.000 1.077 362 L CA 2.057 56.859 54.840 -0.064 0.000 0.747 362 L CB -1.527 40.560 42.059 0.047 0.000 0.896 362 L HN 0.456 nan 8.230 nan 0.000 0.432 363 A N -0.917 121.864 122.820 -0.065 0.000 1.898 363 A HA -0.182 4.138 4.320 0.000 0.000 0.216 363 A C 2.241 179.762 177.584 -0.104 0.000 1.181 363 A CA 1.744 53.748 52.037 -0.054 0.000 0.620 363 A CB -0.942 18.065 19.000 0.011 0.000 0.819 363 A HN 0.447 nan 8.150 nan 0.000 0.442 364 L N -1.833 119.251 121.223 -0.231 0.000 2.083 364 L HA -0.135 4.205 4.340 0.000 0.000 0.209 364 L C 2.277 179.075 176.870 -0.120 0.000 1.083 364 L CA 2.073 56.763 54.840 -0.250 0.000 0.752 364 L CB -0.759 41.029 42.059 -0.452 0.000 0.899 364 L HN 0.523 nan 8.230 nan 0.000 0.433 365 Y N -0.290 119.830 120.300 -0.299 0.000 2.220 365 Y HA -0.180 4.370 4.550 0.000 0.000 0.291 365 Y C 2.426 178.263 175.900 -0.105 0.000 1.129 365 Y CA 2.020 59.979 58.100 -0.235 0.000 1.161 365 Y CB -0.602 37.624 38.460 -0.389 0.000 0.997 365 Y HN 0.183 nan 8.280 nan 0.000 0.522 366 T N -0.617 113.898 114.554 -0.066 0.000 2.708 366 T HA -0.144 4.206 4.350 0.000 0.000 0.266 366 T C 2.015 176.665 174.700 -0.083 0.000 1.037 366 T CA 1.834 63.904 62.100 -0.051 0.000 1.146 366 T CB -0.648 68.290 68.868 0.117 0.000 0.865 366 T HN 0.166 nan 8.240 nan 0.000 0.435 367 V N 1.584 121.457 119.914 -0.068 0.000 2.379 367 V HA -0.046 4.074 4.120 0.000 0.000 0.243 367 V C 2.822 178.869 176.094 -0.078 0.000 1.035 367 V CA 1.932 64.196 62.300 -0.061 0.000 1.035 367 V CB -0.741 31.052 31.823 -0.050 0.000 0.673 367 V HN 0.695 nan 8.190 nan 0.000 0.457 368 T N -3.811 110.691 114.554 -0.086 0.000 2.990 368 T HA 0.386 4.736 4.350 0.000 0.000 0.250 368 T C 1.589 176.242 174.700 -0.078 0.000 1.041 368 T CA 1.242 63.301 62.100 -0.068 0.000 1.010 368 T CB 1.047 69.890 68.868 -0.042 0.000 1.003 368 T HN 0.906 nan 8.240 nan 0.000 0.499 369 G N 1.295 110.017 108.800 -0.130 0.000 2.268 369 G HA2 -0.269 3.691 3.960 0.000 0.000 0.240 369 G HA3 -0.269 3.691 3.960 0.000 0.000 0.240 369 G C 0.091 175.030 174.900 0.066 0.000 1.010 369 G CA 0.146 45.157 45.100 -0.147 0.000 0.618 369 G HN 0.721 nan 8.290 nan 0.000 0.516 370 Q N 0.770 120.607 119.800 0.061 0.000 2.524 370 Q HA 0.587 4.927 4.340 0.000 0.000 0.246 370 Q C 0.329 176.432 176.000 0.171 0.000 1.063 370 Q CA 0.691 56.558 55.803 0.107 0.000 0.945 370 Q CB 0.700 29.474 28.738 0.060 0.000 1.292 370 Q HN 0.356 nan 8.270 nan 0.000 0.518 371 S N -0.591 115.229 115.700 0.200 0.000 2.759 371 S HA 0.270 4.740 4.470 0.000 0.000 0.310 371 S C -1.169 173.661 174.600 0.383 0.000 1.123 371 S CA -0.864 57.537 58.200 0.334 0.000 0.959 371 S CB 0.596 63.985 63.200 0.315 0.000 1.172 371 S HN 0.635 nan 8.310 nan 0.000 0.539 372 W N 5.400 126.891 121.300 0.320 0.000 2.703 372 W HA 0.017 4.677 4.660 0.000 0.000 0.356 372 W C -2.466 174.115 176.519 0.102 0.000 1.361 372 W CA -0.895 56.552 57.345 0.169 0.000 1.322 372 W CB -0.058 29.392 29.460 -0.017 0.000 1.402 372 W HN 0.339 nan 8.180 nan 0.000 0.579 373 P HA -0.088 nan 4.420 nan 0.000 0.272 373 P C 0.447 177.574 177.300 -0.288 0.000 1.230 373 P CA 0.338 63.349 63.100 -0.148 0.000 0.788 373 P CB 0.947 32.599 31.700 -0.081 0.000 0.949 374 E N 2.019 122.133 120.200 -0.143 0.000 2.058 374 E HA -0.209 4.141 4.350 0.000 0.000 0.194 374 E C 1.907 178.402 176.600 -0.175 0.000 0.997 374 E CA 2.421 58.745 56.400 -0.127 0.000 0.801 374 E CB -0.935 28.732 29.700 -0.055 0.000 0.746 374 E HN 0.491 nan 8.360 nan 0.000 0.450 375 S N 0.040 115.652 115.700 -0.148 0.000 2.365 375 S HA -0.213 4.257 4.470 0.000 0.000 0.225 375 S C 2.193 176.608 174.600 -0.308 0.000 1.039 375 S CA 1.539 59.668 58.200 -0.118 0.000 1.033 375 S CB -0.764 62.463 63.200 0.045 0.000 0.887 375 S HN 0.344 nan 8.310 nan 0.000 0.447 376 L N 0.701 121.584 121.223 -0.566 0.000 2.109 376 L HA 0.065 4.405 4.340 0.000 0.000 0.207 376 L C 2.598 179.044 176.870 -0.707 0.000 1.086 376 L CA 0.900 55.187 54.840 -0.922 0.000 0.760 376 L CB -0.510 40.653 42.059 -1.493 0.000 0.910 376 L HN 0.325 nan 8.230 nan 0.000 0.437 377 I N -0.476 119.747 120.570 -0.580 0.000 2.118 377 I HA -0.364 3.806 4.170 0.000 0.000 0.241 377 I C 2.776 178.825 176.117 -0.114 0.000 1.070 377 I CA 1.453 62.652 61.300 -0.168 0.000 1.327 377 I CB -0.400 37.561 38.000 -0.066 0.000 1.034 377 I HN 0.228 nan 8.210 nan 0.000 0.405 378 R N 0.687 121.101 120.500 -0.142 0.000 2.080 378 R HA -0.224 4.116 4.340 0.000 0.000 0.236 378 R C 2.409 178.643 176.300 -0.110 0.000 1.137 378 R CA 1.776 57.820 56.100 -0.093 0.000 0.943 378 R CB -0.351 29.905 30.300 -0.072 0.000 0.846 378 R HN 0.302 nan 8.270 nan 0.000 0.431 379 K N 0.120 120.406 120.400 -0.190 0.000 1.987 379 K HA -0.177 4.143 4.320 0.000 0.000 0.216 379 K C 2.101 178.606 176.600 -0.158 0.000 1.051 379 K CA 2.329 58.486 56.287 -0.216 0.000 0.942 379 K CB -0.213 32.029 32.500 -0.430 0.000 0.722 379 K HN 0.324 nan 8.250 nan 0.000 0.444 380 T N -3.392 111.042 114.554 -0.200 0.000 2.985 380 T HA 0.095 4.445 4.350 0.000 0.000 0.266 380 T C 1.584 176.087 174.700 -0.328 0.000 1.076 380 T CA 1.177 63.176 62.100 -0.169 0.000 1.135 380 T CB -0.179 68.624 68.868 -0.107 0.000 0.890 380 T HN 0.540 nan 8.240 nan 0.000 0.480 381 G N 0.534 109.243 108.800 -0.150 0.000 2.267 381 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 381 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 381 G C -0.123 174.800 174.900 0.039 0.000 0.998 381 G CA 0.200 45.250 45.100 -0.083 0.000 0.620 381 G HN 0.622 nan 8.290 nan 0.000 0.529 382 Y N 2.976 123.366 120.300 0.149 0.000 2.537 382 Y HA 0.463 5.013 4.550 0.000 0.000 0.339 382 Y C 1.562 177.599 175.900 0.228 0.000 1.066 382 Y CA -0.441 57.736 58.100 0.128 0.000 1.357 382 Y CB 0.034 38.530 38.460 0.061 0.000 1.175 382 Y HN 0.328 nan 8.280 nan 0.000 0.525 383 T N -0.115 114.590 114.554 0.253 0.000 2.828 383 T HA 0.165 4.515 4.350 0.000 0.000 0.290 383 T C 1.183 175.904 174.700 0.035 0.000 1.019 383 T CA -0.828 61.380 62.100 0.180 0.000 1.031 383 T CB 0.968 69.886 68.868 0.085 0.000 1.001 383 T HN 0.565 nan 8.240 nan 0.000 0.531 384 L N 0.561 121.800 121.223 0.027 0.000 2.042 384 L HA 0.001 4.341 4.340 0.000 0.000 0.210 384 L C 2.650 179.386 176.870 -0.223 0.000 1.076 384 L CA 2.025 56.740 54.840 -0.207 0.000 0.749 384 L CB -1.147 40.824 42.059 -0.147 0.000 0.893 384 L HN 0.935 nan 8.230 nan 0.000 0.432 385 E N -0.459 119.671 120.200 -0.116 0.000 2.130 385 E HA -0.223 4.127 4.350 0.000 0.000 0.196 385 E C 2.272 178.803 176.600 -0.116 0.000 0.998 385 E CA 1.570 57.909 56.400 -0.102 0.000 0.806 385 E CB -0.292 29.377 29.700 -0.052 0.000 0.738 385 E HN 0.710 nan 8.360 nan 0.000 0.459 386 S N -0.722 114.912 115.700 -0.109 0.000 2.461 386 S HA -0.019 4.451 4.470 0.000 0.000 0.228 386 S C 1.876 176.335 174.600 -0.236 0.000 1.005 386 S CA 0.527 58.655 58.200 -0.121 0.000 0.942 386 S CB -0.195 62.979 63.200 -0.044 0.000 0.776 386 S HN 0.302 nan 8.310 nan 0.000 0.514 387 L N 0.860 121.884 121.223 -0.331 0.000 2.509 387 L HA 0.185 4.525 4.340 0.000 0.000 0.222 387 L C 2.547 179.210 176.870 -0.346 0.000 1.123 387 L CA 0.420 54.993 54.840 -0.445 0.000 0.856 387 L CB -0.294 41.373 42.059 -0.654 0.000 0.985 387 L HN 0.372 nan 8.230 nan 0.000 0.456 388 K N 1.298 121.544 120.400 -0.256 0.000 2.001 388 K HA -0.204 4.116 4.320 0.000 0.000 0.214 388 K C -0.537 175.976 176.600 -0.146 0.000 1.050 388 K CA 1.878 58.052 56.287 -0.189 0.000 0.934 388 K CB -0.834 31.583 32.500 -0.139 0.000 0.718 388 K HN 0.079 nan 8.250 nan 0.000 0.443 389 P HA -0.228 nan 4.420 nan 0.000 0.214 389 P C 1.635 178.888 177.300 -0.079 0.000 1.169 389 P CA 1.439 64.522 63.100 -0.029 0.000 0.908 389 P CB -0.197 31.538 31.700 0.059 0.000 0.791 390 C N -1.281 117.816 119.300 -0.340 0.000 2.429 390 C HA -0.105 4.355 4.460 0.000 0.000 0.277 390 C C 2.536 177.330 174.990 -0.326 0.000 1.262 390 C CA 0.574 59.120 59.018 -0.786 0.000 1.733 390 C CB -2.008 24.997 27.740 -1.225 0.000 2.010 390 C HN 0.094 nan 8.230 nan 0.000 0.483 391 L N 0.822 121.898 121.223 -0.246 0.000 2.042 391 L HA -0.102 4.238 4.340 0.000 0.000 0.210 391 L C 2.401 179.264 176.870 -0.012 0.000 1.076 391 L CA 2.089 56.856 54.840 -0.121 0.000 0.749 391 L CB -0.814 41.150 42.059 -0.158 0.000 0.893 391 L HN 0.274 nan 8.230 nan 0.000 0.432 392 M N -1.052 118.533 119.600 -0.024 0.000 2.117 392 M HA -0.181 4.299 4.480 0.000 0.000 0.262 392 M C 1.897 178.261 176.300 0.106 0.000 1.065 392 M CA 1.430 56.759 55.300 0.048 0.000 1.114 392 M CB -1.321 31.290 32.600 0.017 0.000 1.361 392 M HN 0.232 nan 8.290 nan 0.000 0.408 393 D N 0.201 120.641 120.400 0.066 0.000 2.097 393 D HA -0.098 4.542 4.640 0.000 0.000 0.197 393 D C 2.036 178.460 176.300 0.207 0.000 0.984 393 D CA 0.824 54.872 54.000 0.080 0.000 0.826 393 D CB -0.357 40.431 40.800 -0.020 0.000 0.973 393 D HN 0.175 nan 8.370 nan 0.000 0.460 394 L N 0.440 121.809 121.223 0.243 0.000 2.131 394 L HA -0.140 4.200 4.340 0.000 0.000 0.210 394 L C 2.100 179.100 176.870 0.216 0.000 1.092 394 L CA 1.673 56.655 54.840 0.237 0.000 0.759 394 L CB -0.658 41.454 42.059 0.088 0.000 0.903 394 L HN 0.070 nan 8.230 nan 0.000 0.435 395 H N -1.325 117.820 119.070 0.125 0.000 2.389 395 H HA -0.106 4.450 4.556 0.000 0.000 0.299 395 H C 2.065 177.482 175.328 0.149 0.000 1.081 395 H CA 1.715 57.857 56.048 0.157 0.000 1.345 395 H CB 0.242 30.068 29.762 0.107 0.000 1.393 395 H HN 0.334 nan 8.280 nan 0.000 0.520 396 Q N -0.490 119.351 119.800 0.068 0.000 2.123 396 Q HA -0.060 4.280 4.340 0.000 0.000 0.199 396 Q C 2.267 178.291 176.000 0.040 0.000 0.966 396 Q CA 1.658 57.462 55.803 0.001 0.000 0.845 396 Q CB -0.382 28.387 28.738 0.052 0.000 0.907 396 Q HN 0.524 nan 8.270 nan 0.000 0.439 397 T N 0.832 115.456 114.554 0.116 0.000 2.777 397 T HA -0.150 4.200 4.350 0.000 0.000 0.266 397 T C 1.581 176.345 174.700 0.107 0.000 1.040 397 T CA 1.141 63.310 62.100 0.115 0.000 1.141 397 T CB -0.410 68.541 68.868 0.139 0.000 0.868 397 T HN 0.230 nan 8.240 nan 0.000 0.444 398 Y N 1.782 122.054 120.300 -0.047 0.000 2.181 398 Y HA -0.019 4.531 4.550 -0.000 0.000 0.288 398 Y C 1.979 177.868 175.900 -0.018 0.000 1.146 398 Y CA 0.612 58.697 58.100 -0.025 0.000 1.164 398 Y CB -0.828 37.636 38.460 0.006 0.000 0.982 398 Y HN 0.151 nan 8.280 nan 0.000 0.515 399 L N -0.180 120.971 121.223 -0.120 0.000 2.027 399 L HA -0.196 4.144 4.340 0.000 0.000 0.206 399 L C 2.046 178.868 176.870 -0.081 0.000 1.074 399 L CA 1.694 56.406 54.840 -0.214 0.000 0.745 399 L CB -0.344 41.558 42.059 -0.262 0.000 0.898 399 L HN -0.009 nan 8.230 nan 0.000 0.433 400 K N -0.305 120.089 120.400 -0.010 0.000 2.458 400 K HA 0.139 4.459 4.320 0.000 0.000 0.194 400 K C 1.864 178.518 176.600 0.091 0.000 1.024 400 K CA 0.368 56.678 56.287 0.038 0.000 1.108 400 K CB 0.153 32.688 32.500 0.058 0.000 0.846 400 K HN 0.212 nan 8.250 nan 0.000 0.518 401 A N 2.562 125.440 122.820 0.097 0.000 1.892 401 A HA -0.122 4.198 4.320 0.000 0.000 0.218 401 A C -0.596 177.079 177.584 0.152 0.000 1.188 401 A CA 1.333 53.454 52.037 0.140 0.000 0.631 401 A CB -1.203 17.935 19.000 0.230 0.000 0.822 401 A HN 0.177 nan 8.150 nan 0.000 0.447 402 P HA 0.021 nan 4.420 nan 0.000 0.241 402 P C 0.765 178.120 177.300 0.091 0.000 1.191 402 P CA 0.844 64.004 63.100 0.100 0.000 0.771 402 P CB 0.188 31.926 31.700 0.064 0.000 0.929 403 Q N -2.231 117.626 119.800 0.095 0.000 2.376 403 Q HA 0.021 4.361 4.340 0.000 0.000 0.206 403 Q C 0.962 177.017 176.000 0.091 0.000 0.921 403 Q CA 0.206 56.053 55.803 0.074 0.000 0.911 403 Q CB -0.636 28.131 28.738 0.048 0.000 1.032 403 Q HN 0.393 nan 8.270 nan 0.000 0.510 404 H N -0.122 118.974 119.070 0.042 0.000 3.038 404 H HA 0.021 4.577 4.556 0.000 0.000 0.338 404 H C 0.844 176.199 175.328 0.045 0.000 1.041 404 H CA 0.762 56.836 56.048 0.044 0.000 1.394 404 H CB 1.069 30.863 29.762 0.052 0.000 1.357 404 H HN 0.264 nan 8.280 nan 0.000 0.600 405 A N 4.690 127.337 122.820 -0.289 0.000 1.972 405 A HA -0.137 4.183 4.320 0.000 0.000 0.219 405 A C 0.934 178.576 177.584 0.096 0.000 1.169 405 A CA 0.952 52.931 52.037 -0.096 0.000 0.635 405 A CB 0.060 18.956 19.000 -0.174 0.000 0.810 405 A HN 0.668 nan 8.150 nan 0.000 0.446 406 Q N -0.748 119.261 119.800 0.347 0.000 2.241 406 Q HA 0.518 4.858 4.340 0.000 0.000 0.254 406 Q C 0.180 176.346 176.000 0.276 0.000 0.917 406 Q CA -0.020 55.975 55.803 0.320 0.000 0.919 406 Q CB 1.479 30.415 28.738 0.330 0.000 1.237 406 Q HN 0.353 nan 8.270 nan 0.000 0.434 407 Q N 0.236 120.138 119.800 0.170 0.000 2.081 407 Q HA 0.189 4.529 4.340 0.000 0.000 0.220 407 Q C 0.777 176.854 176.000 0.128 0.000 0.775 407 Q CA 0.090 55.979 55.803 0.144 0.000 0.983 407 Q CB 0.885 29.699 28.738 0.127 0.000 1.188 407 Q HN 0.575 nan 8.270 nan 0.000 0.458 408 S N 1.297 117.067 115.700 0.117 0.000 2.370 408 S HA -0.104 4.366 4.470 0.000 0.000 0.226 408 S C 1.948 176.625 174.600 0.129 0.000 1.033 408 S CA 1.151 59.414 58.200 0.106 0.000 1.011 408 S CB -0.106 63.148 63.200 0.090 0.000 0.852 408 S HN 0.326 nan 8.310 nan 0.000 0.457 409 I N 0.861 121.519 120.570 0.147 0.000 2.179 409 I HA -0.198 3.972 4.170 0.000 0.000 0.242 409 I C 2.766 179.127 176.117 0.407 0.000 1.088 409 I CA 1.186 62.636 61.300 0.250 0.000 1.357 409 I CB -0.319 37.758 38.000 0.128 0.000 1.051 409 I HN 0.176 nan 8.210 nan 0.000 0.409 410 R N 0.631 121.341 120.500 0.351 0.000 2.096 410 R HA -0.190 4.150 4.340 0.000 0.000 0.240 410 R C 2.339 178.741 176.300 0.170 0.000 1.139 410 R CA 1.592 57.876 56.100 0.307 0.000 0.952 410 R CB -0.183 30.259 30.300 0.238 0.000 0.854 410 R HN 0.369 nan 8.270 nan 0.000 0.436 411 E N 0.537 120.821 120.200 0.140 0.000 2.038 411 E HA -0.256 4.094 4.350 0.000 0.000 0.195 411 E C 1.838 178.484 176.600 0.078 0.000 1.000 411 E CA 1.173 57.627 56.400 0.090 0.000 0.803 411 E CB -0.278 29.468 29.700 0.077 0.000 0.750 411 E HN 0.315 nan 8.360 nan 0.000 0.448 412 K N 0.100 120.555 120.400 0.091 0.000 2.113 412 K HA -0.183 4.137 4.320 0.000 0.000 0.208 412 K C 1.614 178.160 176.600 -0.089 0.000 1.047 412 K CA 1.363 57.654 56.287 0.006 0.000 0.928 412 K CB -0.147 32.344 32.500 -0.015 0.000 0.716 412 K HN 0.115 nan 8.250 nan 0.000 0.446 413 Y N 0.309 120.583 120.300 -0.044 0.000 2.466 413 Y HA 0.138 4.688 4.550 -0.000 0.000 0.272 413 Y C 1.504 177.344 175.900 -0.101 0.000 1.169 413 Y CA 0.196 58.226 58.100 -0.117 0.000 1.285 413 Y CB 0.503 38.780 38.460 -0.304 0.000 1.078 413 Y HN -0.022 nan 8.280 nan 0.000 0.523 414 K N 0.093 120.520 120.400 0.044 0.000 2.288 414 K HA -0.105 4.215 4.320 0.000 0.000 0.201 414 K C 0.687 177.304 176.600 0.029 0.000 1.048 414 K CA 0.240 56.539 56.287 0.019 0.000 0.956 414 K CB -0.085 32.427 32.500 0.020 0.000 0.746 414 K HN 0.097 nan 8.250 nan 0.000 0.461 415 N N 0.732 119.458 118.700 0.044 0.000 2.407 415 N HA -0.077 4.663 4.740 0.000 0.000 0.250 415 N C 0.788 176.293 175.510 -0.009 0.000 1.236 415 N CA 0.265 53.327 53.050 0.020 0.000 0.879 415 N CB 1.091 39.599 38.487 0.035 0.000 1.088 415 N HN 0.064 nan 8.380 nan 0.000 0.450 416 S N 2.762 118.427 115.700 -0.058 0.000 2.469 416 S HA -0.193 4.277 4.470 0.000 0.000 0.238 416 S C 1.654 176.113 174.600 -0.235 0.000 0.998 416 S CA 1.137 59.272 58.200 -0.108 0.000 0.957 416 S CB -0.136 63.010 63.200 -0.090 0.000 0.764 416 S HN 0.744 nan 8.310 nan 0.000 0.514 417 K N 0.891 121.137 120.400 -0.257 0.000 2.032 417 K HA -0.128 4.192 4.320 0.000 0.000 0.209 417 K C 0.458 176.708 176.600 -0.585 0.000 1.048 417 K CA 1.423 57.440 56.287 -0.451 0.000 0.927 417 K CB -0.300 31.880 32.500 -0.533 0.000 0.712 417 K HN 0.544 nan 8.250 nan 0.000 0.441 418 Y N 0.569 120.748 120.300 -0.201 0.000 2.811 418 Y HA 0.185 4.735 4.550 0.000 0.000 0.330 418 Y C -0.631 175.310 175.900 0.068 0.000 1.081 418 Y CA -0.246 57.826 58.100 -0.047 0.000 1.408 418 Y CB -0.512 37.934 38.460 -0.023 0.000 1.235 418 Y HN 0.239 nan 8.280 nan 0.000 0.529 419 H N -1.397 117.723 119.070 0.083 0.000 2.776 419 H HA -0.202 4.354 4.556 0.000 0.000 0.300 419 H C 1.670 177.030 175.328 0.053 0.000 1.161 419 H CA 0.655 56.734 56.048 0.053 0.000 1.147 419 H CB -1.474 28.317 29.762 0.048 0.000 1.366 419 H HN 0.658 nan 8.280 nan 0.000 0.397 420 G N -0.112 108.757 108.800 0.115 0.000 2.416 420 G HA2 -0.321 3.639 3.960 0.000 0.000 0.301 420 G HA3 -0.321 3.639 3.960 0.000 0.000 0.301 420 G C 1.248 176.167 174.900 0.030 0.000 0.985 420 G CA 1.136 46.274 45.100 0.062 0.000 0.934 420 G HN 1.087 nan 8.290 nan 0.000 0.513 421 V N -1.912 118.026 119.914 0.039 0.000 2.759 421 V HA -0.078 4.042 4.120 0.000 0.000 0.256 421 V C 2.683 178.636 176.094 -0.236 0.000 1.080 421 V CA 2.377 64.655 62.300 -0.037 0.000 1.101 421 V CB -0.531 31.307 31.823 0.024 0.000 0.698 421 V HN 1.123 nan 8.190 nan 0.000 0.477 422 S N 0.490 115.910 115.700 -0.467 0.000 2.507 422 S HA 0.081 4.551 4.470 0.000 0.000 0.235 422 S C 1.623 176.123 174.600 -0.167 0.000 0.988 422 S CA 1.364 59.164 58.200 -0.668 0.000 0.944 422 S CB -0.679 62.114 63.200 -0.679 0.000 0.762 422 S HN 0.643 nan 8.310 nan 0.000 0.526 423 L N 0.244 121.418 121.223 -0.081 0.000 2.585 423 L HA 0.404 4.744 4.340 0.000 0.000 0.226 423 L C 0.303 177.181 176.870 0.013 0.000 1.113 423 L CA -0.144 54.687 54.840 -0.015 0.000 0.876 423 L CB -0.155 41.900 42.059 -0.007 0.000 1.072 423 L HN 0.223 nan 8.230 nan 0.000 0.468 424 L N 1.003 122.250 121.223 0.040 0.000 2.410 424 L HA 0.050 4.390 4.340 0.000 0.000 0.273 424 L C 0.411 177.323 176.870 0.070 0.000 1.152 424 L CA 0.186 55.070 54.840 0.073 0.000 0.855 424 L CB 0.152 42.282 42.059 0.118 0.000 1.129 424 L HN 0.194 nan 8.230 nan 0.000 0.463 425 N N 5.324 124.029 118.700 0.008 0.000 2.452 425 N HA 0.113 4.853 4.740 0.000 0.000 0.266 425 N C -2.141 173.307 175.510 -0.104 0.000 1.209 425 N CA -1.278 51.732 53.050 -0.066 0.000 0.929 425 N CB 0.557 39.015 38.487 -0.048 0.000 1.063 425 N HN 0.379 nan 8.380 nan 0.000 0.472 426 P HA 0.078 nan 4.420 nan 0.000 0.267 426 P C -2.598 174.653 177.300 -0.081 0.000 1.200 426 P CA -0.809 62.024 63.100 -0.446 0.000 0.772 426 P CB -0.138 30.986 31.700 -0.960 0.000 0.855 427 P HA 0.132 nan 4.420 nan 0.000 0.271 427 P C 0.989 178.417 177.300 0.214 0.000 1.216 427 P CA -0.027 63.162 63.100 0.149 0.000 0.776 427 P CB 0.620 32.452 31.700 0.220 0.000 0.881 428 E N 1.015 121.294 120.200 0.132 0.000 2.072 428 E HA -0.086 4.264 4.350 0.000 0.000 0.191 428 E C 0.249 176.984 176.600 0.224 0.000 0.985 428 E CA 1.123 57.599 56.400 0.128 0.000 0.801 428 E CB 0.232 29.973 29.700 0.067 0.000 0.750 428 E HN 0.655 nan 8.360 nan 0.000 0.452 429 T N -3.283 111.379 114.554 0.179 0.000 2.906 429 T HA 0.409 4.759 4.350 0.000 0.000 0.295 429 T C 0.559 175.281 174.700 0.036 0.000 1.075 429 T CA -0.843 61.323 62.100 0.110 0.000 1.005 429 T CB 1.373 70.283 68.868 0.071 0.000 1.136 429 T HN 0.040 nan 8.240 nan 0.000 0.498 430 L N 1.001 122.144 121.223 -0.134 0.000 2.640 430 L HA 0.296 4.636 4.340 0.000 0.000 0.230 430 L C 1.223 177.993 176.870 -0.167 0.000 1.123 430 L CA -0.026 54.699 54.840 -0.191 0.000 0.900 430 L CB -0.413 41.420 42.059 -0.377 0.000 1.146 430 L HN 0.893 nan 8.230 nan 0.000 0.484 431 N N 1.040 119.706 118.700 -0.057 0.000 2.708 431 N HA -0.217 4.523 4.740 0.000 0.000 0.249 431 N C -0.034 175.427 175.510 -0.081 0.000 1.097 431 N CA 0.660 53.689 53.050 -0.035 0.000 0.710 431 N CB -1.146 37.361 38.487 0.035 0.000 1.032 431 N HN 0.283 nan 8.380 nan 0.000 0.551 432 L N 0.000 121.160 121.223 -0.105 0.000 2.949 432 L HA 0.000 4.340 4.340 0.000 0.000 0.249 432 L CA 0.000 54.773 54.840 -0.111 0.000 0.813 432 L CB 0.000 41.980 42.059 -0.133 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502