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 3eoc_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 0.000 177.410 177.300 0.183 0.000 1.155 176 P CA 0.000 63.235 63.100 0.225 0.000 0.800 176 P CB 0.000 31.757 31.700 0.096 0.000 0.726 177 D N -1.023 119.410 120.400 0.054 0.000 2.162 177 D HA -0.020 4.620 4.640 0.001 0.000 0.203 177 D C 1.888 178.198 176.300 0.017 0.000 0.967 177 D CA 1.729 55.751 54.000 0.036 0.000 0.840 177 D CB -0.995 39.811 40.800 0.009 0.000 0.972 177 D HN 0.419 nan 8.370 nan 0.000 0.482 178 Y N -0.403 119.861 120.300 -0.059 0.000 2.509 178 Y HA 0.131 4.681 4.550 0.001 0.000 0.293 178 Y C 2.332 178.202 175.900 -0.050 0.000 1.133 178 Y CA 1.817 59.868 58.100 -0.080 0.000 1.283 178 Y CB -1.435 36.943 38.460 -0.136 0.000 1.001 178 Y HN 0.626 nan 8.280 nan 0.000 0.555 179 H N -0.733 118.355 119.070 0.029 0.000 2.319 179 H HA -0.182 4.374 4.556 0.001 0.000 0.297 179 H C 2.244 177.621 175.328 0.081 0.000 1.097 179 H CA 1.961 58.036 56.048 0.046 0.000 1.285 179 H CB -0.006 29.780 29.762 0.041 0.000 1.368 179 H HN 0.646 nan 8.280 nan 0.000 0.495 180 E N 0.218 120.545 120.200 0.211 0.000 2.150 180 E HA -0.173 4.177 4.350 0.001 0.000 0.193 180 E C 1.183 177.883 176.600 0.168 0.000 0.985 180 E CA 1.087 57.596 56.400 0.183 0.000 0.814 180 E CB 0.158 29.938 29.700 0.133 0.000 0.752 180 E HN 0.495 nan 8.360 nan 0.000 0.466 181 D N 0.331 120.800 120.400 0.115 0.000 2.144 181 D HA -0.111 4.529 4.640 0.001 0.000 0.200 181 D C 1.949 178.320 176.300 0.119 0.000 0.978 181 D CA 0.739 54.793 54.000 0.090 0.000 0.833 181 D CB -0.132 40.689 40.800 0.035 0.000 0.961 181 D HN 0.270 nan 8.370 nan 0.000 0.470 182 I N 0.165 120.803 120.570 0.113 0.000 2.315 182 I HA -0.263 3.907 4.170 0.001 0.000 0.248 182 I C 2.309 178.516 176.117 0.151 0.000 1.117 182 I CA 0.947 62.322 61.300 0.124 0.000 1.404 182 I CB -0.178 37.858 38.000 0.060 0.000 1.071 182 I HN 0.052 nan 8.210 nan 0.000 0.419 183 H N 0.962 120.081 119.070 0.083 0.000 2.321 183 H HA -0.156 4.401 4.556 0.001 0.000 0.300 183 H C 2.233 177.644 175.328 0.138 0.000 1.087 183 H CA 2.357 58.465 56.048 0.100 0.000 1.319 183 H CB -0.345 29.492 29.762 0.126 0.000 1.379 183 H HN 0.120 nan 8.280 nan 0.000 0.501 184 T N -0.141 114.434 114.554 0.035 0.000 2.720 184 T HA -0.211 4.139 4.350 0.001 0.000 0.268 184 T C 1.636 176.360 174.700 0.040 0.000 1.037 184 T CA 1.621 63.715 62.100 -0.010 0.000 1.144 184 T CB -0.674 68.236 68.868 0.070 0.000 0.864 184 T HN 0.420 nan 8.240 nan 0.000 0.444 185 Y N 1.517 121.802 120.300 -0.024 0.000 2.163 185 Y HA 0.061 4.611 4.550 0.001 0.000 0.288 185 Y C 2.022 177.912 175.900 -0.017 0.000 1.136 185 Y CA 0.835 58.926 58.100 -0.016 0.000 1.147 185 Y CB -0.520 37.932 38.460 -0.013 0.000 0.987 185 Y HN 0.105 nan 8.280 nan 0.000 0.509 186 L N -0.358 120.805 121.223 -0.100 0.000 2.131 186 L HA -0.221 4.119 4.340 0.001 0.000 0.210 186 L C 2.636 179.524 176.870 0.030 0.000 1.092 186 L CA 1.038 55.765 54.840 -0.188 0.000 0.759 186 L CB -0.465 41.371 42.059 -0.373 0.000 0.903 186 L HN 0.127 nan 8.230 nan 0.000 0.435 187 R N 0.095 120.630 120.500 0.059 0.000 2.096 187 R HA -0.186 4.154 4.340 0.001 0.000 0.235 187 R C 2.052 178.345 176.300 -0.010 0.000 1.127 187 R CA 1.313 57.449 56.100 0.060 0.000 0.968 187 R CB -0.377 29.832 30.300 -0.151 0.000 0.861 187 R HN 0.491 nan 8.270 nan 0.000 0.440 188 E N -0.207 119.946 120.200 -0.077 0.000 2.107 188 E HA -0.121 4.230 4.350 0.001 0.000 0.191 188 E C 1.607 178.131 176.600 -0.126 0.000 0.982 188 E CA 0.730 57.078 56.400 -0.087 0.000 0.809 188 E CB 0.167 29.820 29.700 -0.079 0.000 0.756 188 E HN 0.057 nan 8.360 nan 0.000 0.459 189 M N 1.133 120.593 119.600 -0.233 0.000 2.394 189 M HA -0.092 4.389 4.480 0.001 0.000 0.264 189 M C 1.854 178.104 176.300 -0.085 0.000 1.073 189 M CA 1.231 56.392 55.300 -0.231 0.000 1.111 189 M CB -0.534 31.820 32.600 -0.410 0.000 1.401 189 M HN 0.243 nan 8.290 nan 0.000 0.448 190 E N -0.766 119.429 120.200 -0.009 0.000 2.285 190 E HA -0.044 4.307 4.350 0.001 0.000 0.194 190 E C 1.842 178.453 176.600 0.019 0.000 0.997 190 E CA 0.719 57.147 56.400 0.046 0.000 0.845 190 E CB -0.454 29.327 29.700 0.135 0.000 0.782 190 E HN 0.186 nan 8.360 nan 0.000 0.491 191 V N 1.668 121.583 119.914 0.002 0.000 2.358 191 V HA -0.231 3.890 4.120 0.001 0.000 0.246 191 V C 2.138 178.229 176.094 -0.006 0.000 1.047 191 V CA 2.126 64.426 62.300 -0.000 0.000 1.035 191 V CB -0.348 31.473 31.823 -0.003 0.000 0.658 191 V HN 0.260 nan 8.190 nan 0.000 0.452 192 K N -0.728 119.662 120.400 -0.017 0.000 2.044 192 K HA -0.063 4.257 4.320 0.001 0.000 0.204 192 K C 1.640 178.234 176.600 -0.011 0.000 1.049 192 K CA 1.464 57.741 56.287 -0.016 0.000 0.945 192 K CB -0.356 32.131 32.500 -0.023 0.000 0.724 192 K HN 0.359 nan 8.250 nan 0.000 0.440 193 C N 2.654 121.948 119.300 -0.010 0.000 2.340 193 C HA 0.153 4.613 4.460 0.001 0.000 0.375 193 C C 0.531 175.526 174.990 0.009 0.000 1.306 193 C CA -0.557 58.461 59.018 0.001 0.000 1.622 193 C CB -1.824 25.917 27.740 0.001 0.000 1.719 193 C HN 0.203 nan 8.230 nan 0.000 0.592 194 K N 1.977 122.380 120.400 0.005 0.000 2.185 194 K HA 0.373 4.694 4.320 0.001 0.000 0.269 194 K C -2.431 174.169 176.600 0.001 0.000 0.987 194 K CA -1.038 55.256 56.287 0.012 0.000 0.865 194 K CB 1.107 33.615 32.500 0.013 0.000 1.090 194 K HN 0.075 nan 8.250 nan 0.000 0.450 195 P HA 0.112 nan 4.420 nan 0.000 0.274 195 P C -1.028 176.282 177.300 0.017 0.000 1.246 195 P CA -0.487 62.598 63.100 -0.025 0.000 0.795 195 P CB 0.473 32.153 31.700 -0.033 0.000 1.006 196 K N 1.023 121.430 120.400 0.011 0.000 2.451 196 K HA 0.044 4.364 4.320 0.001 0.000 0.280 196 K C 1.267 177.960 176.600 0.155 0.000 1.020 196 K CA 0.021 56.349 56.287 0.069 0.000 1.008 196 K CB 0.225 32.769 32.500 0.073 0.000 0.917 196 K HN 0.138 nan 8.250 nan 0.000 0.478 197 V N 2.392 122.355 119.914 0.082 0.000 2.220 197 V HA -0.200 3.920 4.120 0.001 0.000 0.246 197 V C 1.569 177.694 176.094 0.052 0.000 1.049 197 V CA 2.300 64.632 62.300 0.054 0.000 1.003 197 V CB -0.510 31.304 31.823 -0.015 0.000 0.634 197 V HN 0.958 nan 8.190 nan 0.000 0.444 198 G N -1.053 107.762 108.800 0.025 0.000 3.939 198 G HA2 0.222 4.182 3.960 0.001 0.000 0.268 198 G HA3 0.222 4.182 3.960 0.001 0.000 0.268 198 G C 0.524 175.427 174.900 0.005 0.000 1.172 198 G CA 0.032 45.117 45.100 -0.024 0.000 1.614 198 G HN 0.673 nan 8.290 nan 0.000 0.639 199 Y N -0.485 119.807 120.300 -0.014 0.000 2.457 199 Y HA 0.197 4.747 4.550 0.001 0.000 0.292 199 Y C 2.133 178.030 175.900 -0.005 0.000 1.125 199 Y CA 0.464 58.558 58.100 -0.011 0.000 1.254 199 Y CB 0.019 38.475 38.460 -0.006 0.000 1.012 199 Y HN 0.275 nan 8.280 nan 0.000 0.555 200 M N 1.374 120.640 119.600 -0.558 0.000 2.319 200 M HA -0.022 4.458 4.480 0.001 0.000 0.265 200 M C 1.601 177.807 176.300 -0.156 0.000 1.068 200 M CA 1.556 56.596 55.300 -0.433 0.000 1.118 200 M CB -0.344 31.978 32.600 -0.463 0.000 1.395 200 M HN 0.200 nan 8.290 nan 0.000 0.435 201 K N -0.601 119.731 120.400 -0.112 0.000 2.288 201 K HA -0.054 4.266 4.320 0.001 0.000 0.201 201 K C 1.372 177.958 176.600 -0.023 0.000 1.048 201 K CA 0.836 57.088 56.287 -0.057 0.000 0.956 201 K CB 0.028 32.497 32.500 -0.050 0.000 0.746 201 K HN 0.343 nan 8.250 nan 0.000 0.461 202 K N 0.422 120.821 120.400 -0.001 0.000 2.404 202 K HA 0.057 4.377 4.320 0.001 0.000 0.194 202 K C 0.114 176.736 176.600 0.036 0.000 1.023 202 K CA 0.245 56.546 56.287 0.023 0.000 1.094 202 K CB 0.495 33.020 32.500 0.042 0.000 0.841 202 K HN 0.045 nan 8.250 nan 0.000 0.523 203 Q N 1.488 121.309 119.800 0.035 0.000 2.430 203 Q HA 0.121 4.461 4.340 0.001 0.000 0.245 203 Q C -1.909 174.104 176.000 0.021 0.000 1.021 203 Q CA -1.649 54.183 55.803 0.048 0.000 0.867 203 Q CB 1.462 30.248 28.738 0.080 0.000 1.210 203 Q HN 0.047 nan 8.270 nan 0.000 0.487 204 P HA -0.083 nan 4.420 nan 0.000 0.222 204 P C 0.478 177.785 177.300 0.011 0.000 1.153 204 P CA 0.929 64.035 63.100 0.010 0.000 0.798 204 P CB 0.636 32.342 31.700 0.010 0.000 0.796 205 D N -0.373 120.039 120.400 0.020 0.000 2.392 205 D HA 0.100 4.741 4.640 0.001 0.000 0.206 205 D C 0.951 177.264 176.300 0.022 0.000 1.046 205 D CA 0.001 54.013 54.000 0.020 0.000 0.865 205 D CB 0.133 40.949 40.800 0.026 0.000 0.969 205 D HN 0.217 nan 8.370 nan 0.000 0.509 206 I N -1.612 118.974 120.570 0.027 0.000 2.797 206 I HA 0.638 4.808 4.170 0.001 0.000 0.307 206 I C -0.302 175.816 176.117 0.003 0.000 1.033 206 I CA -0.771 60.544 61.300 0.026 0.000 1.071 206 I CB 2.215 40.248 38.000 0.054 0.000 1.255 206 I HN -0.184 nan 8.210 nan 0.000 0.445 207 T N -0.790 113.762 114.554 -0.003 0.000 2.887 207 T HA 0.374 4.724 4.350 0.001 0.000 0.292 207 T C 0.558 175.243 174.700 -0.025 0.000 1.087 207 T CA -0.820 61.264 62.100 -0.027 0.000 1.009 207 T CB 1.431 70.287 68.868 -0.021 0.000 1.203 207 T HN 0.626 nan 8.240 nan 0.000 0.518 208 N N 0.920 119.593 118.700 -0.045 0.000 2.091 208 N HA -0.176 4.564 4.740 0.001 0.000 0.193 208 N C 2.079 177.600 175.510 0.018 0.000 1.021 208 N CA 1.759 54.794 53.050 -0.025 0.000 0.862 208 N CB -0.822 37.646 38.487 -0.032 0.000 1.018 208 N HN 0.697 nan 8.380 nan 0.000 0.429 209 S N 1.018 116.725 115.700 0.012 0.000 2.368 209 S HA -0.168 4.302 4.470 0.001 0.000 0.226 209 S C 1.918 176.539 174.600 0.035 0.000 1.044 209 S CA 1.553 59.765 58.200 0.020 0.000 1.062 209 S CB -0.149 63.053 63.200 0.003 0.000 0.931 209 S HN 0.304 nan 8.310 nan 0.000 0.440 210 M N 0.428 120.046 119.600 0.030 0.000 2.229 210 M HA -0.016 4.465 4.480 0.001 0.000 0.264 210 M C 2.535 178.875 176.300 0.066 0.000 1.063 210 M CA 1.299 56.622 55.300 0.039 0.000 1.114 210 M CB -0.486 32.134 32.600 0.032 0.000 1.387 210 M HN 0.332 nan 8.290 nan 0.000 0.420 211 R N 1.093 121.638 120.500 0.075 0.000 2.075 211 R HA -0.080 4.261 4.340 0.001 0.000 0.232 211 R C 2.284 178.656 176.300 0.120 0.000 1.126 211 R CA 1.468 57.632 56.100 0.106 0.000 0.963 211 R CB -0.229 30.134 30.300 0.105 0.000 0.858 211 R HN 0.349 nan 8.270 nan 0.000 0.435 212 A N 1.510 124.397 122.820 0.111 0.000 1.865 212 A HA -0.194 4.126 4.320 0.001 0.000 0.217 212 A C 2.174 179.845 177.584 0.146 0.000 1.191 212 A CA 1.725 53.845 52.037 0.138 0.000 0.623 212 A CB -0.674 18.418 19.000 0.152 0.000 0.826 212 A HN 0.366 nan 8.150 nan 0.000 0.444 213 I N -0.909 119.732 120.570 0.118 0.000 2.151 213 I HA -0.283 3.887 4.170 0.001 0.000 0.243 213 I C 2.476 178.702 176.117 0.181 0.000 1.080 213 I CA 1.576 62.949 61.300 0.122 0.000 1.339 213 I CB -0.365 37.676 38.000 0.068 0.000 1.039 213 I HN 0.434 nan 8.210 nan 0.000 0.409 214 L N 0.404 121.731 121.223 0.173 0.000 1.994 214 L HA -0.155 4.185 4.340 0.001 0.000 0.208 214 L C 2.438 179.504 176.870 0.328 0.000 1.071 214 L CA 1.772 56.767 54.840 0.258 0.000 0.745 214 L CB -0.442 41.735 42.059 0.195 0.000 0.892 214 L HN -0.020 nan 8.230 nan 0.000 0.431 215 V N -0.067 119.976 119.914 0.216 0.000 2.332 215 V HA -0.335 3.786 4.120 0.001 0.000 0.248 215 V C 2.323 178.509 176.094 0.154 0.000 1.055 215 V CA 2.069 64.465 62.300 0.160 0.000 1.038 215 V CB -0.942 30.947 31.823 0.109 0.000 0.651 215 V HN 0.604 nan 8.190 nan 0.000 0.450 216 D N -1.196 119.312 120.400 0.180 0.000 2.123 216 D HA -0.281 4.359 4.640 0.001 0.000 0.196 216 D C 1.889 178.314 176.300 0.209 0.000 0.992 216 D CA 1.641 55.746 54.000 0.176 0.000 0.833 216 D CB -0.232 40.681 40.800 0.187 0.000 0.954 216 D HN 0.564 nan 8.370 nan 0.000 0.455 217 W N 0.828 122.176 121.300 0.079 0.000 2.358 217 W HA -0.074 4.586 4.660 0.000 0.000 0.303 217 W C 1.634 178.210 176.519 0.094 0.000 1.208 217 W CA 1.125 58.520 57.345 0.083 0.000 1.274 217 W CB -0.394 29.115 29.460 0.082 0.000 1.138 217 W HN 0.033 nan 8.180 nan 0.000 0.515 218 L N -0.044 121.167 121.223 -0.020 0.000 2.191 218 L HA -0.224 4.116 4.340 0.001 0.000 0.212 218 L C 2.236 179.016 176.870 -0.150 0.000 1.103 218 L CA 0.997 55.706 54.840 -0.219 0.000 0.769 218 L CB -1.049 40.999 42.059 -0.019 0.000 0.908 218 L HN -0.121 nan 8.230 nan 0.000 0.438 219 V N -0.293 119.592 119.914 -0.048 0.000 2.307 219 V HA -0.266 3.854 4.120 0.001 0.000 0.245 219 V C 2.354 178.429 176.094 -0.030 0.000 1.045 219 V CA 1.736 64.029 62.300 -0.013 0.000 1.024 219 V CB -0.436 31.413 31.823 0.042 0.000 0.651 219 V HN 0.444 nan 8.190 nan 0.000 0.449 220 E N -0.029 120.141 120.200 -0.049 0.000 2.058 220 E HA -0.197 4.154 4.350 0.001 0.000 0.194 220 E C 2.289 178.823 176.600 -0.111 0.000 0.997 220 E CA 1.661 58.029 56.400 -0.054 0.000 0.801 220 E CB -0.275 29.416 29.700 -0.015 0.000 0.746 220 E HN 0.427 nan 8.360 nan 0.000 0.450 221 V N 0.854 120.601 119.914 -0.280 0.000 2.324 221 V HA -0.279 3.841 4.120 0.001 0.000 0.250 221 V C 2.331 178.407 176.094 -0.029 0.000 1.060 221 V CA 2.114 64.272 62.300 -0.236 0.000 1.042 221 V CB -1.060 30.430 31.823 -0.554 0.000 0.650 221 V HN 0.450 nan 8.190 nan 0.000 0.450 222 G N -0.929 107.841 108.800 -0.050 0.000 2.418 222 G HA2 -0.204 3.757 3.960 0.001 0.000 0.217 222 G HA3 -0.204 3.757 3.960 0.001 0.000 0.217 222 G C 1.517 176.444 174.900 0.045 0.000 1.158 222 G CA 0.632 45.745 45.100 0.021 0.000 0.771 222 G HN 0.487 nan 8.290 nan 0.000 0.545 223 E N 0.284 120.496 120.200 0.021 0.000 2.152 223 E HA -0.069 4.281 4.350 0.001 0.000 0.192 223 E C 2.354 178.947 176.600 -0.012 0.000 0.983 223 E CA 1.012 57.423 56.400 0.017 0.000 0.818 223 E CB -0.049 29.660 29.700 0.016 0.000 0.758 223 E HN 0.539 nan 8.360 nan 0.000 0.467 224 E N 0.287 120.469 120.200 -0.030 0.000 2.058 224 E HA -0.186 4.165 4.350 0.001 0.000 0.194 224 E C 0.975 177.427 176.600 -0.246 0.000 0.997 224 E CA 1.305 57.625 56.400 -0.135 0.000 0.801 224 E CB -0.283 29.334 29.700 -0.137 0.000 0.746 224 E HN 0.273 nan 8.360 nan 0.000 0.450 225 Y N 0.225 120.476 120.300 -0.081 0.000 2.493 225 Y HA 0.321 4.871 4.550 0.001 0.000 0.275 225 Y C -0.031 175.841 175.900 -0.045 0.000 1.183 225 Y CA -0.043 58.008 58.100 -0.082 0.000 1.258 225 Y CB 0.132 38.509 38.460 -0.138 0.000 1.108 225 Y HN -0.105 nan 8.280 nan 0.000 0.521 226 K N 1.006 121.441 120.400 0.060 0.000 3.311 226 K HA -0.212 4.108 4.320 0.001 0.000 0.270 226 K C -0.837 175.808 176.600 0.074 0.000 0.927 226 K CA 0.174 56.490 56.287 0.047 0.000 0.706 226 K CB -1.503 31.004 32.500 0.012 0.000 1.418 226 K HN 0.378 nan 8.250 nan 0.000 0.459 227 L N 1.172 122.451 121.223 0.094 0.000 2.399 227 L HA 0.185 4.526 4.340 0.001 0.000 0.266 227 L C 1.121 178.050 176.870 0.098 0.000 1.114 227 L CA -1.037 53.861 54.840 0.098 0.000 0.804 227 L CB 0.731 42.853 42.059 0.105 0.000 1.146 227 L HN 0.153 nan 8.230 nan 0.000 0.451 228 Q N 1.414 121.275 119.800 0.103 0.000 2.428 228 Q HA -0.000 4.340 4.340 0.001 0.000 0.276 228 Q C 0.592 176.676 176.000 0.140 0.000 1.059 228 Q CA 0.078 55.952 55.803 0.118 0.000 0.923 228 Q CB 0.240 29.045 28.738 0.111 0.000 1.283 228 Q HN 0.484 nan 8.270 nan 0.000 0.447 229 N N 1.472 120.278 118.700 0.177 0.000 2.309 229 N HA -0.177 4.563 4.740 0.001 0.000 0.182 229 N C 1.424 177.099 175.510 0.275 0.000 1.018 229 N CA 0.917 54.098 53.050 0.219 0.000 0.876 229 N CB 0.122 38.778 38.487 0.281 0.000 0.972 229 N HN 0.569 nan 8.380 nan 0.000 0.434 230 E N 0.909 121.238 120.200 0.214 0.000 2.110 230 E HA -0.089 4.262 4.350 0.001 0.000 0.193 230 E C 1.494 178.192 176.600 0.163 0.000 0.988 230 E CA 1.389 57.898 56.400 0.183 0.000 0.804 230 E CB -0.285 29.486 29.700 0.118 0.000 0.745 230 E HN 0.188 nan 8.360 nan 0.000 0.458 231 T N 1.128 115.768 114.554 0.143 0.000 2.684 231 T HA -0.188 4.163 4.350 0.001 0.000 0.267 231 T C 1.764 176.506 174.700 0.070 0.000 1.036 231 T CA 1.406 63.578 62.100 0.121 0.000 1.148 231 T CB -0.492 68.452 68.868 0.127 0.000 0.863 231 T HN 0.223 nan 8.240 nan 0.000 0.436 232 L N 0.413 121.674 121.223 0.063 0.000 2.012 232 L HA -0.143 4.197 4.340 0.001 0.000 0.210 232 L C 2.273 179.105 176.870 -0.063 0.000 1.073 232 L CA 1.993 56.828 54.840 -0.009 0.000 0.748 232 L CB -0.628 41.410 42.059 -0.035 0.000 0.891 232 L HN 0.313 nan 8.230 nan 0.000 0.431 233 H N -0.836 118.219 119.070 -0.025 0.000 2.290 233 H HA -0.177 4.380 4.556 0.001 0.000 0.298 233 H C 2.186 177.417 175.328 -0.162 0.000 1.087 233 H CA 2.465 58.477 56.048 -0.060 0.000 1.291 233 H CB -0.261 29.482 29.762 -0.032 0.000 1.369 233 H HN 0.296 nan 8.280 nan 0.000 0.492 234 L N -0.224 120.938 121.223 -0.102 0.000 2.012 234 L HA -0.259 4.081 4.340 0.001 0.000 0.210 234 L C 2.801 179.184 176.870 -0.812 0.000 1.073 234 L CA 1.085 55.621 54.840 -0.506 0.000 0.748 234 L CB -0.601 41.204 42.059 -0.424 0.000 0.891 234 L HN 0.367 nan 8.230 nan 0.000 0.431 235 A N -0.435 122.157 122.820 -0.381 0.000 1.917 235 A HA -0.201 4.120 4.320 0.001 0.000 0.219 235 A C 2.337 179.852 177.584 -0.115 0.000 1.182 235 A CA 2.232 54.168 52.037 -0.168 0.000 0.633 235 A CB -0.974 18.015 19.000 -0.017 0.000 0.819 235 A HN 0.227 nan 8.150 nan 0.000 0.448 236 V N 1.344 121.193 119.914 -0.108 0.000 2.307 236 V HA -0.282 3.839 4.120 0.001 0.000 0.245 236 V C 2.587 178.662 176.094 -0.032 0.000 1.045 236 V CA 2.096 64.377 62.300 -0.032 0.000 1.024 236 V CB -1.034 30.773 31.823 -0.027 0.000 0.651 236 V HN 0.823 nan 8.190 nan 0.000 0.449 237 N N 0.048 118.679 118.700 -0.115 0.000 2.060 237 N HA -0.266 4.475 4.740 0.001 0.000 0.195 237 N C 1.940 177.457 175.510 0.012 0.000 1.028 237 N CA 2.307 55.307 53.050 -0.084 0.000 0.861 237 N CB -0.298 38.092 38.487 -0.162 0.000 1.029 237 N HN 0.507 nan 8.380 nan 0.000 0.428 238 Y N 1.243 121.532 120.300 -0.017 0.000 2.145 238 Y HA -0.035 4.515 4.550 0.001 0.000 0.286 238 Y C 2.649 178.552 175.900 0.004 0.000 1.145 238 Y CA 0.408 58.489 58.100 -0.031 0.000 1.148 238 Y CB -0.945 37.475 38.460 -0.068 0.000 0.981 238 Y HN 0.031 nan 8.280 nan 0.000 0.507 239 I N 0.104 120.772 120.570 0.163 0.000 2.118 239 I HA -0.338 3.833 4.170 0.001 0.000 0.241 239 I C 2.075 178.256 176.117 0.107 0.000 1.070 239 I CA 1.794 63.170 61.300 0.127 0.000 1.327 239 I CB -0.373 37.693 38.000 0.110 0.000 1.034 239 I HN 0.173 nan 8.210 nan 0.000 0.405 240 D N 0.366 120.800 120.400 0.058 0.000 2.144 240 D HA -0.150 4.491 4.640 0.001 0.000 0.199 240 D C 2.375 178.519 176.300 -0.260 0.000 0.984 240 D CA 1.195 55.152 54.000 -0.071 0.000 0.834 240 D CB -0.161 40.670 40.800 0.051 0.000 0.955 240 D HN 0.325 nan 8.370 nan 0.000 0.465 241 R N -0.404 120.049 120.500 -0.079 0.000 2.062 241 R HA -0.059 4.282 4.340 0.001 0.000 0.229 241 R C 2.291 178.541 176.300 -0.083 0.000 1.128 241 R CA 0.619 56.670 56.100 -0.082 0.000 0.960 241 R CB -0.456 29.851 30.300 0.012 0.000 0.855 241 R HN 0.140 nan 8.270 nan 0.000 0.432 242 F N 1.439 121.315 119.950 -0.124 0.000 2.095 242 F HA -0.174 4.354 4.527 0.001 0.000 0.298 242 F C 1.741 177.457 175.800 -0.141 0.000 1.104 242 F CA 1.499 59.431 58.000 -0.113 0.000 1.232 242 F CB -0.088 38.867 39.000 -0.075 0.000 0.987 242 F HN -0.075 nan 8.300 nan 0.000 0.475 243 L N -0.674 120.531 121.223 -0.029 0.000 2.465 243 L HA -0.139 4.201 4.340 0.001 0.000 0.224 243 L C 2.237 178.873 176.870 -0.390 0.000 1.145 243 L CA 0.692 55.452 54.840 -0.133 0.000 0.834 243 L CB -0.673 41.417 42.059 0.052 0.000 0.944 243 L HN 0.102 nan 8.230 nan 0.000 0.451 244 S N -0.636 114.746 115.700 -0.531 0.000 2.453 244 S HA -0.071 4.399 4.470 0.001 0.000 0.231 244 S C 1.711 176.188 174.600 -0.206 0.000 1.005 244 S CA 1.287 59.241 58.200 -0.410 0.000 0.949 244 S CB 0.086 63.083 63.200 -0.340 0.000 0.774 244 S HN 0.618 nan 8.310 nan 0.000 0.510 245 S N -0.888 114.660 115.700 -0.253 0.000 2.787 245 S HA 0.431 4.901 4.470 0.001 0.000 0.255 245 S C 0.026 174.456 174.600 -0.284 0.000 1.051 245 S CA -0.523 57.544 58.200 -0.221 0.000 1.124 245 S CB 0.325 63.404 63.200 -0.202 0.000 1.104 245 S HN 0.099 nan 8.310 nan 0.000 0.623 246 M N 2.276 121.646 119.600 -0.383 0.000 2.197 246 M HA 0.475 4.955 4.480 0.001 0.000 0.301 246 M C -0.921 175.269 176.300 -0.182 0.000 0.987 246 M CA -0.205 54.856 55.300 -0.399 0.000 0.921 246 M CB 1.604 33.659 32.600 -0.910 0.000 1.569 246 M HN -0.020 nan 8.290 nan 0.000 0.431 247 S N 2.404 118.052 115.700 -0.086 0.000 2.488 247 S HA 0.486 4.957 4.470 0.001 0.000 0.278 247 S C 0.000 174.619 174.600 0.031 0.000 1.259 247 S CA -0.503 57.693 58.200 -0.007 0.000 1.061 247 S CB 0.392 63.590 63.200 -0.003 0.000 0.910 247 S HN 0.465 nan 8.310 nan 0.000 0.491 248 V N 5.427 125.386 119.914 0.075 0.000 2.487 248 V HA 0.359 4.479 4.120 0.001 0.000 0.298 248 V C 0.037 176.180 176.094 0.082 0.000 1.028 248 V CA -0.796 61.567 62.300 0.106 0.000 0.860 248 V CB 1.499 33.427 31.823 0.175 0.000 0.991 248 V HN 0.742 nan 8.190 nan 0.000 0.427 249 L N 4.814 126.078 121.223 0.068 0.000 2.452 249 L HA 0.347 4.688 4.340 0.001 0.000 0.267 249 L C 2.055 178.961 176.870 0.060 0.000 1.188 249 L CA -0.301 54.572 54.840 0.055 0.000 0.821 249 L CB 0.628 42.715 42.059 0.046 0.000 1.102 249 L HN 0.827 nan 8.230 nan 0.000 0.470 250 R N 1.768 122.297 120.500 0.048 0.000 2.117 250 R HA -0.142 4.199 4.340 0.001 0.000 0.243 250 R C 1.604 177.935 176.300 0.051 0.000 1.143 250 R CA 1.606 57.732 56.100 0.045 0.000 0.968 250 R CB -0.903 29.413 30.300 0.027 0.000 0.863 250 R HN 0.830 nan 8.270 nan 0.000 0.444 251 G N 0.865 109.697 108.800 0.053 0.000 2.535 251 G HA2 -0.153 3.807 3.960 0.001 0.000 0.218 251 G HA3 -0.153 3.807 3.960 0.001 0.000 0.218 251 G C 1.202 176.193 174.900 0.151 0.000 1.122 251 G CA 0.324 45.466 45.100 0.070 0.000 0.769 251 G HN 0.224 nan 8.290 nan 0.000 0.549 252 K N -0.498 119.975 120.400 0.122 0.000 2.374 252 K HA 0.244 4.565 4.320 0.001 0.000 0.202 252 K C 1.893 178.513 176.600 0.035 0.000 1.040 252 K CA -0.407 55.940 56.287 0.099 0.000 1.085 252 K CB 0.301 32.838 32.500 0.062 0.000 0.873 252 K HN 0.290 nan 8.250 nan 0.000 0.539 253 L N 2.184 123.447 121.223 0.066 0.000 2.042 253 L HA -0.194 4.146 4.340 0.001 0.000 0.210 253 L C 2.426 179.313 176.870 0.029 0.000 1.076 253 L CA 1.992 56.867 54.840 0.057 0.000 0.749 253 L CB -0.390 41.712 42.059 0.072 0.000 0.893 253 L HN 0.209 nan 8.230 nan 0.000 0.432 254 Q N -1.208 118.619 119.800 0.045 0.000 2.124 254 Q HA -0.234 4.107 4.340 0.001 0.000 0.202 254 Q C 2.242 178.222 176.000 -0.033 0.000 0.977 254 Q CA 1.849 57.671 55.803 0.031 0.000 0.850 254 Q CB -0.268 28.477 28.738 0.011 0.000 0.901 254 Q HN 0.524 nan 8.270 nan 0.000 0.429 255 L N -0.102 120.918 121.223 -0.338 0.000 2.079 255 L HA -0.162 4.178 4.340 0.001 0.000 0.210 255 L C 2.056 178.714 176.870 -0.353 0.000 1.081 255 L CA 1.415 55.828 54.840 -0.712 0.000 0.752 255 L CB -0.507 40.877 42.059 -1.126 0.000 0.896 255 L HN 0.105 nan 8.230 nan 0.000 0.433 256 V N -0.118 119.639 119.914 -0.263 0.000 2.261 256 V HA -0.221 3.899 4.120 0.001 0.000 0.246 256 V C 2.620 178.610 176.094 -0.175 0.000 1.047 256 V CA 1.865 63.980 62.300 -0.307 0.000 1.015 256 V CB -1.656 30.016 31.823 -0.251 0.000 0.642 256 V HN 0.611 nan 8.190 nan 0.000 0.446 257 G N -0.461 108.328 108.800 -0.019 0.000 2.440 257 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 257 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 257 G C 1.673 176.665 174.900 0.153 0.000 1.154 257 G CA 1.633 46.804 45.100 0.119 0.000 0.767 257 G HN 0.493 nan 8.290 nan 0.000 0.552 258 T N 1.351 116.001 114.554 0.161 0.000 2.857 258 T HA 0.148 4.499 4.350 0.001 0.000 0.266 258 T C 2.782 177.423 174.700 -0.098 0.000 1.048 258 T CA 1.242 63.447 62.100 0.174 0.000 1.139 258 T CB -0.205 68.819 68.868 0.260 0.000 0.874 258 T HN 0.367 nan 8.240 nan 0.000 0.455 259 A N 1.541 124.263 122.820 -0.163 0.000 1.897 259 A HA 0.284 4.604 4.320 0.001 0.000 0.215 259 A C 2.661 180.110 177.584 -0.226 0.000 1.181 259 A CA 1.573 53.464 52.037 -0.243 0.000 0.620 259 A CB -1.122 17.716 19.000 -0.271 0.000 0.821 259 A HN 0.474 nan 8.150 nan 0.000 0.443 260 A N -0.843 121.888 122.820 -0.147 0.000 1.883 260 A HA -0.195 4.126 4.320 0.001 0.000 0.217 260 A C 2.190 179.794 177.584 0.033 0.000 1.186 260 A CA 2.389 54.421 52.037 -0.008 0.000 0.624 260 A CB -0.544 18.494 19.000 0.063 0.000 0.822 260 A HN 0.505 nan 8.150 nan 0.000 0.444 261 M N -0.903 118.675 119.600 -0.037 0.000 2.080 261 M HA -0.115 4.366 4.480 0.001 0.000 0.260 261 M C 1.942 178.104 176.300 -0.231 0.000 1.068 261 M CA 1.773 57.051 55.300 -0.036 0.000 1.109 261 M CB -0.615 32.033 32.600 0.080 0.000 1.342 261 M HN 0.405 nan 8.290 nan 0.000 0.405 262 L N -0.303 120.509 121.223 -0.685 0.000 2.042 262 L HA -0.185 4.156 4.340 0.001 0.000 0.210 262 L C 2.080 178.775 176.870 -0.292 0.000 1.076 262 L CA 1.916 56.229 54.840 -0.878 0.000 0.749 262 L CB -0.808 40.690 42.059 -0.934 0.000 0.893 262 L HN 0.412 nan 8.230 nan 0.000 0.432 263 L N -0.817 120.296 121.223 -0.185 0.000 2.027 263 L HA -0.173 4.167 4.340 0.001 0.000 0.206 263 L C 2.667 179.604 176.870 0.112 0.000 1.074 263 L CA 1.232 56.027 54.840 -0.075 0.000 0.745 263 L CB -0.801 41.140 42.059 -0.198 0.000 0.898 263 L HN 0.401 nan 8.230 nan 0.000 0.433 264 A N -0.804 122.157 122.820 0.234 0.000 1.902 264 A HA -0.207 4.113 4.320 0.001 0.000 0.217 264 A C 2.474 180.204 177.584 0.244 0.000 1.181 264 A CA 2.127 54.364 52.037 0.334 0.000 0.623 264 A CB -0.628 18.495 19.000 0.205 0.000 0.818 264 A HN 0.397 nan 8.150 nan 0.000 0.443 265 S N -0.269 115.525 115.700 0.157 0.000 2.368 265 S HA -0.157 4.313 4.470 0.001 0.000 0.225 265 S C 1.940 176.626 174.600 0.143 0.000 1.030 265 S CA 1.676 59.972 58.200 0.160 0.000 0.999 265 S CB -0.226 63.098 63.200 0.207 0.000 0.844 265 S HN 0.635 nan 8.310 nan 0.000 0.459 266 K N 0.102 120.576 120.400 0.123 0.000 2.097 266 K HA -0.033 4.287 4.320 0.001 0.000 0.205 266 K C 1.833 178.522 176.600 0.148 0.000 1.050 266 K CA 1.229 57.582 56.287 0.110 0.000 0.938 266 K CB -0.250 32.296 32.500 0.078 0.000 0.718 266 K HN 0.340 nan 8.250 nan 0.000 0.442 267 F N 1.550 121.541 119.950 0.068 0.000 2.206 267 F HA -0.150 4.378 4.527 0.000 0.000 0.298 267 F C 2.188 178.033 175.800 0.075 0.000 1.090 267 F CA 1.458 59.507 58.000 0.082 0.000 1.323 267 F CB 0.265 39.341 39.000 0.127 0.000 1.028 267 F HN -0.044 nan 8.300 nan 0.000 0.492 268 E N -0.135 120.152 120.200 0.145 0.000 2.256 268 E HA 0.056 4.406 4.350 0.001 0.000 0.198 268 E C 0.353 176.971 176.600 0.031 0.000 0.908 268 E CA 0.151 56.594 56.400 0.073 0.000 0.915 268 E CB -0.090 29.739 29.700 0.216 0.000 0.890 268 E HN 0.112 nan 8.360 nan 0.000 0.484 269 E N 0.775 121.015 120.200 0.067 0.000 2.383 269 E HA 0.070 4.420 4.350 0.001 0.000 0.264 269 E C 1.365 177.982 176.600 0.027 0.000 1.050 269 E CA 0.035 56.469 56.400 0.057 0.000 0.896 269 E CB 0.938 30.689 29.700 0.084 0.000 0.982 269 E HN 0.253 nan 8.360 nan 0.000 0.424 270 I N 0.804 121.387 120.570 0.022 0.000 2.133 270 I HA -0.219 3.951 4.170 0.001 0.000 0.238 270 I C 1.490 177.619 176.117 0.019 0.000 1.074 270 I CA 1.517 62.823 61.300 0.010 0.000 1.342 270 I CB -0.395 37.610 38.000 0.008 0.000 1.053 270 I HN 0.465 nan 8.210 nan 0.000 0.404 271 Y N 3.380 123.698 120.300 0.031 0.000 2.491 271 Y HA 0.607 5.157 4.550 0.001 0.000 0.334 271 Y C -2.595 173.339 175.900 0.057 0.000 0.969 271 Y CA -3.295 54.828 58.100 0.039 0.000 1.241 271 Y CB -0.899 37.581 38.460 0.034 0.000 1.105 271 Y HN 0.009 nan 8.280 nan 0.000 0.503 272 P HA 0.361 nan 4.420 nan 0.000 0.278 272 P C -2.981 174.385 177.300 0.110 0.000 1.238 272 P CA -1.479 61.682 63.100 0.102 0.000 0.794 272 P CB 1.280 33.043 31.700 0.106 0.000 0.955 273 P HA 0.136 nan 4.420 nan 0.000 0.266 273 P C -0.095 177.288 177.300 0.137 0.000 1.195 273 P CA 0.173 63.298 63.100 0.041 0.000 0.768 273 P CB 0.364 31.890 31.700 -0.289 0.000 0.838 274 E N 0.518 120.768 120.200 0.083 0.000 2.418 274 E HA -0.007 4.343 4.350 0.001 0.000 0.261 274 E C 1.169 177.880 176.600 0.185 0.000 1.070 274 E CA -0.446 56.021 56.400 0.112 0.000 0.931 274 E CB 0.438 30.180 29.700 0.071 0.000 0.954 274 E HN 0.110 nan 8.360 nan 0.000 0.439 275 V N 2.676 122.697 119.914 0.179 0.000 2.332 275 V HA -0.340 3.781 4.120 0.001 0.000 0.248 275 V C 2.109 178.329 176.094 0.210 0.000 1.055 275 V CA 2.370 64.796 62.300 0.211 0.000 1.038 275 V CB -0.817 31.074 31.823 0.114 0.000 0.651 275 V HN 0.887 nan 8.190 nan 0.000 0.450 276 A N -0.351 122.555 122.820 0.143 0.000 1.958 276 A HA -0.291 4.030 4.320 0.001 0.000 0.221 276 A C 2.195 179.875 177.584 0.159 0.000 1.178 276 A CA 2.088 54.205 52.037 0.135 0.000 0.642 276 A CB -0.463 18.590 19.000 0.088 0.000 0.816 276 A HN 0.607 nan 8.150 nan 0.000 0.453 277 E N -1.025 119.237 120.200 0.105 0.000 2.077 277 E HA -0.172 4.178 4.350 0.001 0.000 0.193 277 E C 1.773 178.382 176.600 0.015 0.000 0.989 277 E CA 1.170 57.593 56.400 0.038 0.000 0.800 277 E CB -0.411 29.208 29.700 -0.135 0.000 0.746 277 E HN 0.737 nan 8.360 nan 0.000 0.452 278 F N 0.749 120.714 119.950 0.025 0.000 2.186 278 F HA -0.147 4.381 4.527 0.001 0.000 0.299 278 F C 2.490 178.390 175.800 0.166 0.000 1.090 278 F CA 0.604 58.632 58.000 0.048 0.000 1.307 278 F CB -0.488 38.513 39.000 0.002 0.000 1.019 278 F HN -0.163 nan 8.300 nan 0.000 0.489 279 V N -0.832 119.286 119.914 0.341 0.000 2.392 279 V HA -0.339 3.782 4.120 0.001 0.000 0.249 279 V C 2.026 178.285 176.094 0.274 0.000 1.059 279 V CA 1.920 64.389 62.300 0.282 0.000 1.051 279 V CB -0.970 30.985 31.823 0.221 0.000 0.658 279 V HN 0.388 nan 8.190 nan 0.000 0.455 280 Y N 1.820 122.214 120.300 0.157 0.000 2.089 280 Y HA -0.225 4.325 4.550 0.001 0.000 0.282 280 Y C 2.241 178.245 175.900 0.174 0.000 1.139 280 Y CA 2.207 60.390 58.100 0.139 0.000 1.123 280 Y CB -0.347 38.187 38.460 0.123 0.000 0.980 280 Y HN 0.372 nan 8.280 nan 0.000 0.493 281 I N -0.777 119.947 120.570 0.257 0.000 3.164 281 I HA -0.085 4.085 4.170 0.001 0.000 0.278 281 I C 1.580 177.900 176.117 0.339 0.000 1.320 281 I CA 1.505 62.961 61.300 0.260 0.000 1.422 281 I CB -1.013 37.208 38.000 0.369 0.000 1.066 281 I HN 0.308 nan 8.210 nan 0.000 0.503 282 T N -3.373 111.329 114.554 0.246 0.000 3.188 282 T HA 0.081 4.431 4.350 0.001 0.000 0.250 282 T C 0.654 175.327 174.700 -0.044 0.000 1.077 282 T CA -0.070 62.119 62.100 0.149 0.000 0.967 282 T CB -0.558 68.443 68.868 0.221 0.000 1.006 282 T HN 0.481 nan 8.240 nan 0.000 0.552 283 D N 1.922 122.271 120.400 -0.086 0.000 2.837 283 D HA -0.153 4.488 4.640 0.001 0.000 0.230 283 D C -0.520 175.701 176.300 -0.132 0.000 1.152 283 D CA 1.007 54.918 54.000 -0.148 0.000 0.736 283 D CB -1.416 39.310 40.800 -0.124 0.000 1.084 283 D HN 0.538 nan 8.370 nan 0.000 0.429 284 D N -1.808 118.535 120.400 -0.096 0.000 2.708 284 D HA -0.176 4.464 4.640 0.001 0.000 0.236 284 D C 1.113 177.339 176.300 -0.123 0.000 1.146 284 D CA 1.498 55.464 54.000 -0.056 0.000 0.662 284 D CB -1.214 39.568 40.800 -0.030 0.000 1.059 284 D HN 0.364 nan 8.370 nan 0.000 0.428 285 T N -1.610 112.799 114.554 -0.242 0.000 2.777 285 T HA -0.112 4.238 4.350 0.001 0.000 0.266 285 T C 0.747 175.119 174.700 -0.547 0.000 1.040 285 T CA 1.175 62.969 62.100 -0.508 0.000 1.141 285 T CB 0.006 68.360 68.868 -0.857 0.000 0.868 285 T HN 0.310 nan 8.240 nan 0.000 0.444 286 Y N 1.123 121.428 120.300 0.009 0.000 2.509 286 Y HA 0.499 5.050 4.550 0.001 0.000 0.341 286 Y C 0.835 176.756 175.900 0.034 0.000 1.038 286 Y CA -1.772 56.339 58.100 0.019 0.000 1.089 286 Y CB 0.649 39.121 38.460 0.021 0.000 1.241 286 Y HN -0.061 nan 8.280 nan 0.000 0.468 287 T N -2.258 112.409 114.554 0.190 0.000 2.816 287 T HA 0.200 4.551 4.350 0.001 0.000 0.282 287 T C 1.139 175.914 174.700 0.124 0.000 0.993 287 T CA -0.834 61.341 62.100 0.124 0.000 0.994 287 T CB 1.253 70.172 68.868 0.085 0.000 1.025 287 T HN 0.781 nan 8.240 nan 0.000 0.529 288 K N 0.404 120.864 120.400 0.100 0.000 2.063 288 K HA -0.181 4.140 4.320 0.001 0.000 0.208 288 K C 2.257 178.891 176.600 0.056 0.000 1.048 288 K CA 1.535 57.874 56.287 0.087 0.000 0.928 288 K CB -0.258 32.288 32.500 0.077 0.000 0.713 288 K HN 0.697 nan 8.250 nan 0.000 0.442 289 K N 0.720 121.148 120.400 0.046 0.000 2.032 289 K HA -0.217 4.103 4.320 0.001 0.000 0.209 289 K C 2.195 178.804 176.600 0.014 0.000 1.048 289 K CA 1.791 58.091 56.287 0.023 0.000 0.927 289 K CB -0.007 32.505 32.500 0.021 0.000 0.712 289 K HN 0.252 nan 8.250 nan 0.000 0.441 290 Q N -0.147 119.674 119.800 0.036 0.000 2.135 290 Q HA -0.153 4.187 4.340 0.001 0.000 0.204 290 Q C 2.068 178.046 176.000 -0.038 0.000 0.981 290 Q CA 1.646 57.460 55.803 0.018 0.000 0.856 290 Q CB 0.083 28.872 28.738 0.085 0.000 0.902 290 Q HN 0.185 nan 8.270 nan 0.000 0.425 291 V N 0.776 120.681 119.914 -0.015 0.000 2.379 291 V HA -0.231 3.889 4.120 0.001 0.000 0.245 291 V C 2.132 178.186 176.094 -0.066 0.000 1.044 291 V CA 1.386 63.652 62.300 -0.057 0.000 1.036 291 V CB -0.426 31.401 31.823 0.008 0.000 0.664 291 V HN 0.340 nan 8.190 nan 0.000 0.453 292 L N -0.609 120.596 121.223 -0.030 0.000 2.109 292 L HA -0.100 4.240 4.340 0.001 0.000 0.207 292 L C 2.756 179.613 176.870 -0.022 0.000 1.086 292 L CA 1.409 56.234 54.840 -0.024 0.000 0.760 292 L CB -0.503 41.552 42.059 -0.007 0.000 0.910 292 L HN 0.219 nan 8.230 nan 0.000 0.437 293 R N -0.829 119.649 120.500 -0.036 0.000 2.115 293 R HA -0.150 4.190 4.340 0.001 0.000 0.230 293 R C 2.170 178.462 176.300 -0.013 0.000 1.111 293 R CA 1.202 57.282 56.100 -0.034 0.000 0.976 293 R CB -0.221 30.054 30.300 -0.041 0.000 0.870 293 R HN 0.205 nan 8.270 nan 0.000 0.445 294 M N 1.131 120.692 119.600 -0.065 0.000 2.156 294 M HA -0.119 4.361 4.480 0.001 0.000 0.264 294 M C 1.964 178.179 176.300 -0.142 0.000 1.067 294 M CA 1.670 56.897 55.300 -0.121 0.000 1.131 294 M CB -0.224 32.254 32.600 -0.204 0.000 1.368 294 M HN 0.032 nan 8.290 nan 0.000 0.416 295 E N -1.308 118.817 120.200 -0.124 0.000 2.058 295 E HA -0.321 4.030 4.350 0.001 0.000 0.194 295 E C 2.010 178.540 176.600 -0.116 0.000 0.997 295 E CA 1.867 58.180 56.400 -0.145 0.000 0.801 295 E CB -0.352 29.281 29.700 -0.113 0.000 0.746 295 E HN 0.715 nan 8.360 nan 0.000 0.450 296 H N -0.164 118.826 119.070 -0.132 0.000 2.352 296 H HA -0.156 4.400 4.556 0.001 0.000 0.299 296 H C 1.973 177.231 175.328 -0.116 0.000 1.097 296 H CA 1.861 57.845 56.048 -0.107 0.000 1.311 296 H CB -0.083 29.648 29.762 -0.051 0.000 1.377 296 H HN 0.211 nan 8.280 nan 0.000 0.504 297 L N -0.456 120.783 121.223 0.026 0.000 2.109 297 L HA -0.055 4.286 4.340 0.001 0.000 0.207 297 L C 2.121 179.009 176.870 0.029 0.000 1.086 297 L CA 1.016 55.879 54.840 0.038 0.000 0.760 297 L CB -0.474 41.642 42.059 0.095 0.000 0.910 297 L HN 0.158 nan 8.230 nan 0.000 0.437 298 V N -0.286 119.567 119.914 -0.102 0.000 2.343 298 V HA -0.299 3.821 4.120 0.001 0.000 0.247 298 V C 2.591 178.557 176.094 -0.214 0.000 1.051 298 V CA 1.964 64.178 62.300 -0.143 0.000 1.036 298 V CB -0.604 31.003 31.823 -0.360 0.000 0.654 298 V HN 0.419 nan 8.190 nan 0.000 0.451 299 L N -0.208 120.788 121.223 -0.378 0.000 2.012 299 L HA -0.238 4.102 4.340 0.001 0.000 0.210 299 L C 2.666 179.192 176.870 -0.573 0.000 1.073 299 L CA 2.010 56.451 54.840 -0.665 0.000 0.748 299 L CB -0.582 40.895 42.059 -0.970 0.000 0.891 299 L HN 0.327 nan 8.230 nan 0.000 0.431 300 K N -0.029 120.159 120.400 -0.353 0.000 2.032 300 K HA -0.182 4.138 4.320 0.001 0.000 0.209 300 K C 1.971 178.507 176.600 -0.106 0.000 1.048 300 K CA 1.757 57.937 56.287 -0.178 0.000 0.927 300 K CB -0.036 32.411 32.500 -0.088 0.000 0.712 300 K HN 0.109 nan 8.250 nan 0.000 0.441 301 V N 1.715 121.592 119.914 -0.061 0.000 2.358 301 V HA -0.215 3.905 4.120 0.001 0.000 0.246 301 V C 2.163 178.220 176.094 -0.063 0.000 1.047 301 V CA 1.457 63.729 62.300 -0.046 0.000 1.035 301 V CB -0.290 31.530 31.823 -0.004 0.000 0.658 301 V HN 0.327 nan 8.190 nan 0.000 0.452 302 L N 0.667 121.838 121.223 -0.087 0.000 2.554 302 L HA 0.045 4.385 4.340 0.001 0.000 0.226 302 L C 1.279 178.091 176.870 -0.096 0.000 1.137 302 L CA 0.871 55.648 54.840 -0.104 0.000 0.863 302 L CB -1.031 40.922 42.059 -0.176 0.000 0.985 302 L HN 0.691 nan 8.230 nan 0.000 0.451 303 T N -3.613 110.884 114.554 -0.096 0.000 3.803 303 T HA -0.318 4.032 4.350 0.001 0.000 0.376 303 T C 0.389 175.157 174.700 0.114 0.000 0.761 303 T CA 0.588 62.694 62.100 0.011 0.000 1.962 303 T CB -2.732 66.157 68.868 0.036 0.000 1.780 303 T HN 0.340 nan 8.240 nan 0.000 0.771 304 F N -1.204 118.685 119.950 -0.101 0.000 2.945 304 F HA -0.196 4.331 4.527 0.001 0.000 0.334 304 F C 0.795 176.533 175.800 -0.103 0.000 0.683 304 F CA 1.548 59.484 58.000 -0.106 0.000 1.044 304 F CB -1.408 37.550 39.000 -0.071 0.000 1.478 304 F HN 0.548 nan 8.300 nan 0.000 0.324 305 D N 1.990 122.401 120.400 0.019 0.000 2.455 305 D HA 0.243 4.883 4.640 0.001 0.000 0.234 305 D C 1.271 177.520 176.300 -0.085 0.000 1.224 305 D CA 0.116 54.113 54.000 -0.005 0.000 0.999 305 D CB 0.234 41.037 40.800 0.005 0.000 1.072 305 D HN 0.336 nan 8.370 nan 0.000 0.514 306 L N 0.404 121.536 121.223 -0.152 0.000 2.609 306 L HA 0.166 4.506 4.340 0.001 0.000 0.230 306 L C 1.588 178.162 176.870 -0.494 0.000 1.087 306 L CA 0.020 54.677 54.840 -0.305 0.000 0.874 306 L CB 0.240 42.022 42.059 -0.461 0.000 1.114 306 L HN 0.166 nan 8.230 nan 0.000 0.488 307 A N 1.518 124.107 122.820 -0.385 0.000 2.711 307 A HA 0.441 4.761 4.320 0.001 0.000 0.242 307 A C 0.951 178.479 177.584 -0.093 0.000 1.607 307 A CA 0.036 51.922 52.037 -0.252 0.000 1.370 307 A CB -0.929 18.151 19.000 0.133 0.000 0.934 307 A HN 0.245 nan 8.150 nan 0.000 0.628 308 A N 1.345 124.092 122.820 -0.122 0.000 2.425 308 A HA 0.585 4.906 4.320 0.001 0.000 0.249 308 A C -2.522 175.029 177.584 -0.054 0.000 1.084 308 A CA -1.321 50.685 52.037 -0.053 0.000 0.781 308 A CB -0.011 18.970 19.000 -0.031 0.000 1.019 308 A HN 0.377 nan 8.150 nan 0.000 0.490 309 P HA 0.339 nan 4.420 nan 0.000 0.287 309 P C -0.091 177.212 177.300 0.004 0.000 1.281 309 P CA -0.047 63.019 63.100 -0.057 0.000 0.781 309 P CB 1.228 32.903 31.700 -0.042 0.000 0.903 310 T N -1.321 113.207 114.554 -0.045 0.000 2.948 310 T HA 0.298 4.648 4.350 0.001 0.000 0.285 310 T C 1.226 175.927 174.700 0.002 0.000 1.019 310 T CA -0.713 61.365 62.100 -0.037 0.000 1.013 310 T CB 0.394 69.174 68.868 -0.147 0.000 1.117 310 T HN -0.023 nan 8.240 nan 0.000 0.533 311 V N 1.318 121.190 119.914 -0.070 0.000 2.343 311 V HA -0.148 3.972 4.120 0.001 0.000 0.247 311 V C 2.791 178.761 176.094 -0.207 0.000 1.051 311 V CA 2.293 64.557 62.300 -0.060 0.000 1.036 311 V CB -1.413 30.395 31.823 -0.025 0.000 0.654 311 V HN 0.960 nan 8.190 nan 0.000 0.451 312 N N 0.007 118.381 118.700 -0.543 0.000 2.104 312 N HA -0.222 4.519 4.740 0.001 0.000 0.190 312 N C 1.961 177.311 175.510 -0.267 0.000 1.024 312 N CA 1.672 54.470 53.050 -0.421 0.000 0.853 312 N CB -0.189 37.963 38.487 -0.558 0.000 1.008 312 N HN 0.535 nan 8.380 nan 0.000 0.424 313 Q N -1.375 118.267 119.800 -0.263 0.000 2.096 313 Q HA -0.138 4.202 4.340 0.001 0.000 0.204 313 Q C 1.540 177.288 176.000 -0.420 0.000 0.982 313 Q CA 1.428 57.053 55.803 -0.296 0.000 0.850 313 Q CB -0.135 28.404 28.738 -0.331 0.000 0.901 313 Q HN 0.431 nan 8.270 nan 0.000 0.422 314 F N 0.053 119.789 119.950 -0.356 0.000 2.206 314 F HA -0.126 4.401 4.527 0.000 0.000 0.298 314 F C 1.975 177.243 175.800 -0.887 0.000 1.090 314 F CA 0.786 58.419 58.000 -0.610 0.000 1.323 314 F CB -0.191 38.481 39.000 -0.546 0.000 1.028 314 F HN 0.032 nan 8.300 nan 0.000 0.492 315 L N -0.269 120.683 121.223 -0.453 0.000 2.012 315 L HA -0.254 4.086 4.340 0.001 0.000 0.210 315 L C 2.653 178.869 176.870 -1.090 0.000 1.073 315 L CA 2.044 56.476 54.840 -0.679 0.000 0.748 315 L CB -1.160 40.613 42.059 -0.477 0.000 0.891 315 L HN 0.289 nan 8.230 nan 0.000 0.431 316 T N -3.842 110.347 114.554 -0.608 0.000 2.867 316 T HA -0.194 4.156 4.350 0.001 0.000 0.268 316 T C 1.800 176.381 174.700 -0.198 0.000 1.057 316 T CA 0.767 62.693 62.100 -0.290 0.000 1.136 316 T CB -0.192 68.653 68.868 -0.038 0.000 0.874 316 T HN 0.288 nan 8.240 nan 0.000 0.466 317 Q N -0.105 119.529 119.800 -0.276 0.000 2.083 317 Q HA -0.040 4.300 4.340 0.001 0.000 0.198 317 Q C 2.129 178.048 176.000 -0.134 0.000 0.969 317 Q CA 1.195 56.894 55.803 -0.173 0.000 0.838 317 Q CB -0.363 28.252 28.738 -0.206 0.000 0.900 317 Q HN 0.613 nan 8.270 nan 0.000 0.436 318 Y N -0.382 119.698 120.300 -0.366 0.000 2.293 318 Y HA -0.150 4.400 4.550 0.000 0.000 0.291 318 Y C 2.048 177.657 175.900 -0.486 0.000 1.137 318 Y CA 0.144 57.898 58.100 -0.577 0.000 1.202 318 Y CB -0.678 37.304 38.460 -0.795 0.000 0.990 318 Y HN 0.057 nan 8.280 nan 0.000 0.537 319 F N -0.271 119.583 119.950 -0.161 0.000 2.269 319 F HA -0.156 4.372 4.527 0.000 0.000 0.301 319 F C 1.899 177.720 175.800 0.035 0.000 1.082 319 F CA 0.536 58.508 58.000 -0.047 0.000 1.360 319 F CB -1.332 37.696 39.000 0.046 0.000 1.041 319 F HN 0.013 nan 8.300 nan 0.000 0.512 320 L N -0.816 120.532 121.223 0.209 0.000 2.700 320 L HA -0.137 4.203 4.340 0.001 0.000 0.240 320 L C 1.279 178.174 176.870 0.042 0.000 1.162 320 L CA 0.814 55.711 54.840 0.095 0.000 0.874 320 L CB -0.797 41.242 42.059 -0.033 0.000 1.001 320 L HN 0.316 nan 8.230 nan 0.000 0.447 321 H N -1.060 118.011 119.070 0.002 0.000 2.784 321 H HA 0.226 4.782 4.556 0.001 0.000 0.273 321 H C 0.242 175.623 175.328 0.089 0.000 1.112 321 H CA -0.275 55.769 56.048 -0.007 0.000 1.162 321 H CB 0.794 30.499 29.762 -0.095 0.000 1.586 321 H HN 0.444 nan 8.280 nan 0.000 0.548 322 Q N 1.175 121.124 119.800 0.250 0.000 2.352 322 Q HA 0.296 4.637 4.340 0.001 0.000 0.260 322 Q C 0.316 176.374 176.000 0.096 0.000 0.976 322 Q CA -0.024 55.910 55.803 0.219 0.000 0.881 322 Q CB 0.883 29.750 28.738 0.215 0.000 1.235 322 Q HN 0.429 nan 8.270 nan 0.000 0.419 323 Q N 2.626 122.467 119.800 0.068 0.000 2.798 323 Q HA 0.378 4.718 4.340 0.001 0.000 0.250 323 Q C -2.518 173.493 176.000 0.017 0.000 1.006 323 Q CA -1.401 54.419 55.803 0.028 0.000 0.759 323 Q CB 0.156 28.904 28.738 0.017 0.000 1.201 323 Q HN 0.526 nan 8.270 nan 0.000 0.486 324 P HA 0.836 nan 4.420 nan 0.000 0.325 324 P C -0.261 177.051 177.300 0.020 0.000 1.298 324 P CA -0.389 62.719 63.100 0.014 0.000 0.771 324 P CB 0.802 32.503 31.700 0.002 0.000 1.389 325 A N 0.740 123.568 122.820 0.014 0.000 2.462 325 A HA 0.315 4.636 4.320 0.001 0.000 0.243 325 A C 0.268 177.832 177.584 -0.033 0.000 1.076 325 A CA 0.011 52.048 52.037 -0.000 0.000 0.773 325 A CB -0.708 18.288 19.000 -0.006 0.000 1.010 325 A HN 0.604 nan 8.150 nan 0.000 0.493 326 N N 1.205 119.864 118.700 -0.069 0.000 2.454 326 N HA 0.179 4.919 4.740 0.001 0.000 0.291 326 N C 0.239 175.642 175.510 -0.177 0.000 1.079 326 N CA -0.513 52.475 53.050 -0.102 0.000 0.893 326 N CB 1.549 39.986 38.487 -0.082 0.000 1.512 326 N HN 0.499 nan 8.380 nan 0.000 0.497 327 C N 2.649 121.820 119.300 -0.215 0.000 2.446 327 C HA 0.063 4.524 4.460 0.001 0.000 0.279 327 C C 2.436 177.159 174.990 -0.445 0.000 1.366 327 C CA 0.232 59.077 59.018 -0.289 0.000 1.763 327 C CB -0.509 27.103 27.740 -0.213 0.000 1.929 327 C HN 0.724 nan 8.230 nan 0.000 0.509 328 K N 1.284 121.393 120.400 -0.485 0.000 2.057 328 K HA -0.095 4.226 4.320 0.001 0.000 0.206 328 K C 1.962 178.481 176.600 -0.134 0.000 1.050 328 K CA 1.130 57.224 56.287 -0.323 0.000 0.935 328 K CB -0.130 32.241 32.500 -0.215 0.000 0.715 328 K HN 0.299 nan 8.250 nan 0.000 0.439 329 V N 1.855 121.692 119.914 -0.127 0.000 2.255 329 V HA -0.291 3.829 4.120 0.001 0.000 0.247 329 V C 2.046 178.119 176.094 -0.035 0.000 1.051 329 V CA 2.038 64.296 62.300 -0.070 0.000 1.018 329 V CB -0.440 31.339 31.823 -0.074 0.000 0.641 329 V HN 0.412 nan 8.190 nan 0.000 0.445 330 E N -0.009 120.070 120.200 -0.202 0.000 2.023 330 E HA -0.203 4.147 4.350 0.001 0.000 0.196 330 E C 2.425 179.075 176.600 0.084 0.000 1.003 330 E CA 1.701 57.889 56.400 -0.353 0.000 0.809 330 E CB -0.318 28.967 29.700 -0.692 0.000 0.755 330 E HN 0.494 nan 8.360 nan 0.000 0.449 331 S N 0.949 116.715 115.700 0.110 0.000 2.387 331 S HA -0.170 4.301 4.470 0.001 0.000 0.230 331 S C 1.878 176.618 174.600 0.233 0.000 1.035 331 S CA 0.804 59.183 58.200 0.299 0.000 1.014 331 S CB -0.213 63.212 63.200 0.374 0.000 0.836 331 S HN 0.130 nan 8.310 nan 0.000 0.466 332 L N 1.761 123.065 121.223 0.135 0.000 2.027 332 L HA 0.076 4.417 4.340 0.001 0.000 0.206 332 L C 2.372 179.295 176.870 0.089 0.000 1.074 332 L CA 1.871 56.767 54.840 0.094 0.000 0.745 332 L CB -1.224 40.867 42.059 0.053 0.000 0.898 332 L HN 0.229 nan 8.230 nan 0.000 0.433 333 A N -0.590 122.338 122.820 0.179 0.000 1.883 333 A HA -0.241 4.080 4.320 0.001 0.000 0.217 333 A C 2.229 179.917 177.584 0.174 0.000 1.186 333 A CA 2.231 54.414 52.037 0.244 0.000 0.624 333 A CB -0.557 18.778 19.000 0.557 0.000 0.822 333 A HN 0.487 nan 8.150 nan 0.000 0.444 334 M N -1.692 118.060 119.600 0.254 0.000 2.080 334 M HA -0.132 4.349 4.480 0.001 0.000 0.260 334 M C 2.203 178.453 176.300 -0.084 0.000 1.068 334 M CA 1.585 57.005 55.300 0.200 0.000 1.109 334 M CB -1.376 31.450 32.600 0.377 0.000 1.342 334 M HN 0.564 nan 8.290 nan 0.000 0.405 335 F N 1.655 121.254 119.950 -0.586 0.000 2.069 335 F HA -0.216 4.311 4.527 0.000 0.000 0.298 335 F C 2.100 177.566 175.800 -0.556 0.000 1.113 335 F CA 1.631 58.968 58.000 -1.106 0.000 1.214 335 F CB -0.748 37.622 39.000 -1.050 0.000 0.978 335 F HN 0.006 nan 8.300 nan 0.000 0.474 336 L N 0.105 120.965 121.223 -0.605 0.000 2.012 336 L HA -0.173 4.167 4.340 0.001 0.000 0.210 336 L C 2.845 179.452 176.870 -0.439 0.000 1.073 336 L CA 1.543 56.016 54.840 -0.612 0.000 0.748 336 L CB -1.704 40.133 42.059 -0.370 0.000 0.891 336 L HN 0.370 nan 8.230 nan 0.000 0.431 337 G N -0.784 107.872 108.800 -0.241 0.000 2.432 337 G HA2 -0.280 3.680 3.960 0.001 0.000 0.219 337 G HA3 -0.280 3.680 3.960 0.001 0.000 0.219 337 G C 1.485 176.321 174.900 -0.106 0.000 1.135 337 G CA 0.793 45.816 45.100 -0.129 0.000 0.767 337 G HN 0.394 nan 8.290 nan 0.000 0.550 338 E N -0.140 119.965 120.200 -0.157 0.000 2.072 338 E HA 0.021 4.371 4.350 0.001 0.000 0.191 338 E C 2.485 178.923 176.600 -0.270 0.000 0.985 338 E CA 0.363 56.658 56.400 -0.175 0.000 0.801 338 E CB -0.204 29.437 29.700 -0.098 0.000 0.750 338 E HN 0.411 nan 8.360 nan 0.000 0.452 339 L N 0.761 121.727 121.223 -0.428 0.000 2.187 339 L HA -0.196 4.144 4.340 0.001 0.000 0.213 339 L C 2.523 179.169 176.870 -0.374 0.000 1.100 339 L CA 1.335 55.916 54.840 -0.431 0.000 0.765 339 L CB -0.444 41.243 42.059 -0.621 0.000 0.904 339 L HN 0.252 nan 8.230 nan 0.000 0.437 340 S N -0.388 115.023 115.700 -0.482 0.000 2.453 340 S HA -0.089 4.382 4.470 0.001 0.000 0.231 340 S C 1.867 176.318 174.600 -0.248 0.000 1.005 340 S CA 0.537 58.311 58.200 -0.711 0.000 0.949 340 S CB -0.478 62.145 63.200 -0.962 0.000 0.774 340 S HN 0.411 nan 8.310 nan 0.000 0.510 341 L N 0.768 121.892 121.223 -0.165 0.000 2.131 341 L HA -0.035 4.306 4.340 0.001 0.000 0.210 341 L C 2.381 179.256 176.870 0.008 0.000 1.092 341 L CA 0.784 55.584 54.840 -0.066 0.000 0.759 341 L CB -0.631 41.346 42.059 -0.136 0.000 0.903 341 L HN 0.320 nan 8.230 nan 0.000 0.435 342 I N -0.654 119.913 120.570 -0.005 0.000 2.353 342 I HA -0.108 4.063 4.170 0.001 0.000 0.248 342 I C 0.308 176.498 176.117 0.120 0.000 1.119 342 I CA 1.037 62.373 61.300 0.060 0.000 1.417 342 I CB -0.750 37.270 38.000 0.033 0.000 1.078 342 I HN 0.195 nan 8.210 nan 0.000 0.421 343 D N 1.620 122.110 120.400 0.150 0.000 2.412 343 D HA 0.368 5.009 4.640 0.001 0.000 0.224 343 D C 1.130 177.549 176.300 0.199 0.000 1.093 343 D CA -0.039 54.074 54.000 0.189 0.000 0.850 343 D CB 1.994 42.914 40.800 0.202 0.000 1.046 343 D HN 0.013 nan 8.370 nan 0.000 0.507 344 A N 2.451 125.343 122.820 0.119 0.000 1.972 344 A HA -0.141 4.179 4.320 0.001 0.000 0.219 344 A C 1.005 178.606 177.584 0.027 0.000 1.169 344 A CA 1.029 53.118 52.037 0.087 0.000 0.635 344 A CB 0.026 19.039 19.000 0.023 0.000 0.810 344 A HN 0.391 nan 8.150 nan 0.000 0.446 345 D N -0.855 119.536 120.400 -0.015 0.000 2.317 345 D HA 0.376 5.016 4.640 0.001 0.000 0.234 345 D C -2.111 174.095 176.300 -0.157 0.000 1.112 345 D CA -2.005 51.945 54.000 -0.084 0.000 0.840 345 D CB 1.566 42.324 40.800 -0.071 0.000 1.078 345 D HN 0.092 nan 8.370 nan 0.000 0.486 346 P HA 0.080 nan 4.420 nan 0.000 0.274 346 P C 0.440 177.602 177.300 -0.229 0.000 1.352 346 P CA -0.021 62.901 63.100 -0.298 0.000 0.947 346 P CB 0.070 31.588 31.700 -0.303 0.000 1.437 347 Y N 0.094 120.447 120.300 0.089 0.000 2.616 347 Y HA 0.053 4.604 4.550 0.000 0.000 0.296 347 Y C 2.142 178.106 175.900 0.108 0.000 1.154 347 Y CA 0.572 58.771 58.100 0.165 0.000 1.325 347 Y CB -0.912 37.617 38.460 0.116 0.000 1.007 347 Y HN -0.094 nan 8.280 nan 0.000 0.542 348 L N -0.516 120.784 121.223 0.128 0.000 2.313 348 L HA -0.118 4.223 4.340 0.001 0.000 0.214 348 L C 2.096 178.949 176.870 -0.028 0.000 1.119 348 L CA 0.814 55.703 54.840 0.081 0.000 0.809 348 L CB -0.288 41.823 42.059 0.087 0.000 0.933 348 L HN 0.067 nan 8.230 nan 0.000 0.449 349 K N -0.230 120.054 120.400 -0.194 0.000 2.360 349 K HA -0.090 4.230 4.320 0.001 0.000 0.201 349 K C -0.492 175.817 176.600 -0.485 0.000 1.046 349 K CA 0.863 56.893 56.287 -0.428 0.000 0.945 349 K CB 0.037 32.097 32.500 -0.734 0.000 0.750 349 K HN 0.159 nan 8.250 nan 0.000 0.464 350 Y N 0.315 120.624 120.300 0.015 0.000 2.364 350 Y HA 0.284 4.835 4.550 0.000 0.000 0.340 350 Y C 0.257 176.156 175.900 -0.003 0.000 0.975 350 Y CA -1.093 57.004 58.100 -0.006 0.000 1.089 350 Y CB 0.941 39.413 38.460 0.019 0.000 1.192 350 Y HN -0.216 nan 8.280 nan 0.000 0.454 351 L N 5.321 126.613 121.223 0.115 0.000 2.483 351 L HA 0.058 4.399 4.340 0.001 0.000 0.276 351 L C -1.356 175.530 176.870 0.026 0.000 1.213 351 L CA -1.188 53.681 54.840 0.049 0.000 0.843 351 L CB 0.367 42.430 42.059 0.006 0.000 1.107 351 L HN 0.473 nan 8.230 nan 0.000 0.487 352 P HA -0.239 nan 4.420 nan 0.000 0.216 352 P C 1.587 178.805 177.300 -0.137 0.000 1.154 352 P CA 1.750 64.862 63.100 0.021 0.000 0.865 352 P CB 0.088 31.871 31.700 0.138 0.000 0.789 353 S N -1.699 113.716 115.700 -0.475 0.000 2.399 353 S HA -0.106 4.364 4.470 0.001 0.000 0.231 353 S C 1.936 176.492 174.600 -0.072 0.000 1.022 353 S CA 1.366 59.109 58.200 -0.760 0.000 0.983 353 S CB -1.590 60.953 63.200 -1.093 0.000 0.803 353 S HN -0.023 nan 8.310 nan 0.000 0.480 354 V N 2.066 121.929 119.914 -0.085 0.000 2.346 354 V HA -0.028 4.092 4.120 0.001 0.000 0.244 354 V C 2.447 178.433 176.094 -0.180 0.000 1.037 354 V CA 1.527 63.713 62.300 -0.189 0.000 1.029 354 V CB -0.757 30.910 31.823 -0.259 0.000 0.663 354 V HN 0.456 nan 8.190 nan 0.000 0.454 355 I N 0.968 121.469 120.570 -0.114 0.000 2.151 355 I HA -0.306 3.865 4.170 0.001 0.000 0.243 355 I C 2.707 178.792 176.117 -0.054 0.000 1.080 355 I CA 1.791 63.019 61.300 -0.120 0.000 1.339 355 I CB -0.682 37.277 38.000 -0.070 0.000 1.039 355 I HN 0.290 nan 8.210 nan 0.000 0.409 356 A N 0.953 123.794 122.820 0.036 0.000 1.908 356 A HA -0.148 4.172 4.320 0.001 0.000 0.218 356 A C 2.464 180.248 177.584 0.332 0.000 1.181 356 A CA 2.008 54.154 52.037 0.183 0.000 0.627 356 A CB -1.516 17.593 19.000 0.183 0.000 0.818 356 A HN 0.485 nan 8.150 nan 0.000 0.445 357 G N -0.579 108.353 108.800 0.221 0.000 2.418 357 G HA2 -0.014 3.946 3.960 0.001 0.000 0.217 357 G HA3 -0.014 3.946 3.960 0.001 0.000 0.217 357 G C 1.751 176.481 174.900 -0.284 0.000 1.158 357 G CA 1.561 46.522 45.100 -0.231 0.000 0.771 357 G HN 0.805 nan 8.290 nan 0.000 0.545 358 A N 1.241 123.928 122.820 -0.221 0.000 1.855 358 A HA 0.283 4.603 4.320 0.001 0.000 0.215 358 A C 2.861 180.445 177.584 -0.000 0.000 1.191 358 A CA 2.347 54.284 52.037 -0.166 0.000 0.613 358 A CB -0.963 17.906 19.000 -0.218 0.000 0.829 358 A HN 0.832 nan 8.150 nan 0.000 0.442 359 A N -1.173 121.665 122.820 0.029 0.000 1.883 359 A HA -0.124 4.197 4.320 0.001 0.000 0.217 359 A C 2.080 179.789 177.584 0.208 0.000 1.186 359 A CA 1.834 53.915 52.037 0.074 0.000 0.624 359 A CB -0.792 18.240 19.000 0.054 0.000 0.822 359 A HN 0.698 nan 8.150 nan 0.000 0.444 360 F N 0.079 120.139 119.950 0.184 0.000 2.171 360 F HA -0.146 4.382 4.527 0.001 0.000 0.300 360 F C 2.169 178.148 175.800 0.299 0.000 1.090 360 F CA 2.107 60.291 58.000 0.308 0.000 1.293 360 F CB -0.581 38.677 39.000 0.431 0.000 1.013 360 F HN 0.536 nan 8.300 nan 0.000 0.486 361 H N -0.571 118.575 119.070 0.126 0.000 2.357 361 H HA -0.118 4.439 4.556 0.001 0.000 0.301 361 H C 2.072 177.398 175.328 -0.004 0.000 1.082 361 H CA 2.083 58.148 56.048 0.028 0.000 1.342 361 H CB -0.487 29.280 29.762 0.009 0.000 1.389 361 H HN 0.277 nan 8.280 nan 0.000 0.511 362 L N 0.502 121.698 121.223 -0.045 0.000 2.046 362 L HA -0.006 4.335 4.340 0.001 0.000 0.208 362 L C 2.439 179.309 176.870 0.000 0.000 1.077 362 L CA 1.944 56.769 54.840 -0.025 0.000 0.747 362 L CB -1.330 40.774 42.059 0.076 0.000 0.896 362 L HN 0.438 nan 8.230 nan 0.000 0.432 363 A N -0.908 121.903 122.820 -0.014 0.000 1.873 363 A HA -0.188 4.132 4.320 0.001 0.000 0.215 363 A C 2.207 179.742 177.584 -0.080 0.000 1.186 363 A CA 1.765 53.797 52.037 -0.010 0.000 0.616 363 A CB -1.005 18.024 19.000 0.048 0.000 0.823 363 A HN 0.417 nan 8.150 nan 0.000 0.442 364 L N -1.910 119.187 121.223 -0.210 0.000 2.191 364 L HA -0.115 4.225 4.340 0.001 0.000 0.212 364 L C 2.151 178.937 176.870 -0.140 0.000 1.103 364 L CA 1.805 56.496 54.840 -0.249 0.000 0.769 364 L CB -0.707 41.083 42.059 -0.448 0.000 0.908 364 L HN 0.556 nan 8.230 nan 0.000 0.438 365 Y N -0.901 119.215 120.300 -0.305 0.000 2.347 365 Y HA -0.092 4.458 4.550 0.001 0.000 0.294 365 Y C 2.375 178.199 175.900 -0.127 0.000 1.117 365 Y CA 1.733 59.678 58.100 -0.258 0.000 1.184 365 Y CB -0.301 37.913 38.460 -0.410 0.000 1.047 365 Y HN 0.111 nan 8.280 nan 0.000 0.546 366 T N -0.617 113.912 114.554 -0.040 0.000 2.821 366 T HA -0.106 4.244 4.350 0.001 0.000 0.267 366 T C 1.921 176.577 174.700 -0.074 0.000 1.046 366 T CA 1.621 63.699 62.100 -0.036 0.000 1.139 366 T CB -0.479 68.476 68.868 0.145 0.000 0.871 366 T HN 0.142 nan 8.240 nan 0.000 0.454 367 V N 1.741 121.615 119.914 -0.066 0.000 2.341 367 V HA -0.039 4.081 4.120 0.001 0.000 0.240 367 V C 2.853 178.895 176.094 -0.088 0.000 1.035 367 V CA 1.902 64.164 62.300 -0.063 0.000 1.033 367 V CB -0.756 31.035 31.823 -0.053 0.000 0.678 367 V HN 0.634 nan 8.190 nan 0.000 0.464 368 T N -3.133 111.361 114.554 -0.099 0.000 3.037 368 T HA 0.336 4.687 4.350 0.001 0.000 0.251 368 T C 1.566 176.199 174.700 -0.111 0.000 1.079 368 T CA 1.049 63.096 62.100 -0.089 0.000 1.067 368 T CB 0.841 69.669 68.868 -0.067 0.000 0.948 368 T HN 0.993 nan 8.240 nan 0.000 0.496 369 G N 1.084 109.779 108.800 -0.174 0.000 2.176 369 G HA2 -0.251 3.709 3.960 0.001 0.000 0.253 369 G HA3 -0.251 3.709 3.960 0.001 0.000 0.253 369 G C 0.008 174.867 174.900 -0.068 0.000 0.979 369 G CA 0.210 45.161 45.100 -0.248 0.000 0.641 369 G HN 0.675 nan 8.290 nan 0.000 0.530 370 Q N 0.096 119.887 119.800 -0.015 0.000 2.414 370 Q HA 0.692 5.032 4.340 0.001 0.000 0.206 370 Q C 0.286 176.360 176.000 0.124 0.000 1.058 370 Q CA 0.228 56.063 55.803 0.053 0.000 1.025 370 Q CB 0.857 29.601 28.738 0.010 0.000 1.196 370 Q HN 0.272 nan 8.270 nan 0.000 0.586 371 S N -0.967 114.827 115.700 0.156 0.000 2.715 371 S HA 0.270 4.741 4.470 0.001 0.000 0.307 371 S C -1.429 173.378 174.600 0.345 0.000 1.119 371 S CA -0.810 57.571 58.200 0.302 0.000 0.937 371 S CB 0.701 64.104 63.200 0.338 0.000 1.150 371 S HN 0.599 nan 8.310 nan 0.000 0.521 372 W N 5.352 126.861 121.300 0.349 0.000 2.603 372 W HA 0.012 4.672 4.660 0.001 0.000 0.349 372 W C -2.501 174.081 176.519 0.105 0.000 1.291 372 W CA -0.704 56.744 57.345 0.171 0.000 1.277 372 W CB 0.041 29.524 29.460 0.039 0.000 1.292 372 W HN 0.340 nan 8.180 nan 0.000 0.578 373 P HA -0.057 nan 4.420 nan 0.000 0.272 373 P C 0.331 177.477 177.300 -0.257 0.000 1.223 373 P CA 0.296 63.301 63.100 -0.159 0.000 0.784 373 P CB 1.019 32.667 31.700 -0.086 0.000 0.923 374 E N 1.893 122.025 120.200 -0.112 0.000 2.077 374 E HA -0.188 4.163 4.350 0.001 0.000 0.193 374 E C 1.887 178.422 176.600 -0.109 0.000 0.989 374 E CA 2.243 58.592 56.400 -0.086 0.000 0.800 374 E CB -0.794 28.888 29.700 -0.029 0.000 0.746 374 E HN 0.480 nan 8.360 nan 0.000 0.452 375 S N -0.219 115.432 115.700 -0.081 0.000 2.382 375 S HA -0.145 4.326 4.470 0.001 0.000 0.228 375 S C 2.118 176.652 174.600 -0.110 0.000 1.027 375 S CA 1.198 59.383 58.200 -0.024 0.000 0.991 375 S CB -0.546 62.702 63.200 0.080 0.000 0.823 375 S HN 0.337 nan 8.310 nan 0.000 0.469 376 L N 0.420 121.432 121.223 -0.353 0.000 2.179 376 L HA 0.129 4.469 4.340 0.001 0.000 0.208 376 L C 2.524 179.095 176.870 -0.498 0.000 1.096 376 L CA 0.723 55.149 54.840 -0.689 0.000 0.779 376 L CB -0.427 40.856 42.059 -1.292 0.000 0.922 376 L HN 0.322 nan 8.230 nan 0.000 0.443 377 I N 0.144 120.486 120.570 -0.379 0.000 2.163 377 I HA -0.371 3.799 4.170 0.001 0.000 0.243 377 I C 3.311 179.425 176.117 -0.005 0.000 1.085 377 I CA 1.689 62.972 61.300 -0.029 0.000 1.347 377 I CB -0.511 37.509 38.000 0.032 0.000 1.044 377 I HN 0.256 nan 8.210 nan 0.000 0.408 378 R N 0.998 121.473 120.500 -0.042 0.000 2.081 378 R HA -0.202 4.138 4.340 0.001 0.000 0.235 378 R C 2.145 178.440 176.300 -0.008 0.000 1.131 378 R CA 1.986 58.080 56.100 -0.009 0.000 0.960 378 R CB -1.177 29.120 30.300 -0.006 0.000 0.856 378 R HN 0.387 nan 8.270 nan 0.000 0.436 379 K N 0.167 120.536 120.400 -0.052 0.000 2.001 379 K HA -0.136 4.184 4.320 0.001 0.000 0.208 379 K C 2.463 179.071 176.600 0.013 0.000 1.048 379 K CA 2.171 58.432 56.287 -0.042 0.000 0.932 379 K CB -0.222 32.178 32.500 -0.167 0.000 0.715 379 K HN 0.589 nan 8.250 nan 0.000 0.437 380 T N -3.560 110.962 114.554 -0.052 0.000 3.014 380 T HA 0.132 4.482 4.350 0.001 0.000 0.263 380 T C 1.525 176.098 174.700 -0.211 0.000 1.078 380 T CA 1.044 63.109 62.100 -0.060 0.000 1.135 380 T CB 0.123 68.877 68.868 -0.190 0.000 0.895 380 T HN 0.470 nan 8.240 nan 0.000 0.480 381 G N 0.542 109.314 108.800 -0.047 0.000 2.241 381 G HA2 -0.234 3.726 3.960 0.001 0.000 0.244 381 G HA3 -0.234 3.726 3.960 0.001 0.000 0.244 381 G C -0.156 174.851 174.900 0.179 0.000 0.998 381 G CA 0.035 45.157 45.100 0.037 0.000 0.621 381 G HN 0.586 nan 8.290 nan 0.000 0.519 382 Y N 3.141 123.544 120.300 0.171 0.000 2.537 382 Y HA 0.462 5.013 4.550 0.001 0.000 0.339 382 Y C 1.536 177.553 175.900 0.195 0.000 1.066 382 Y CA -0.520 57.652 58.100 0.120 0.000 1.357 382 Y CB -0.177 38.301 38.460 0.031 0.000 1.175 382 Y HN 0.325 nan 8.280 nan 0.000 0.525 383 T N 0.227 114.924 114.554 0.237 0.000 2.899 383 T HA 0.148 4.499 4.350 0.001 0.000 0.295 383 T C 1.220 175.944 174.700 0.041 0.000 1.033 383 T CA -0.865 61.336 62.100 0.167 0.000 1.084 383 T CB 1.049 69.969 68.868 0.086 0.000 0.979 383 T HN 0.539 nan 8.240 nan 0.000 0.532 384 L N 0.834 122.090 121.223 0.055 0.000 2.081 384 L HA -0.052 4.288 4.340 0.001 0.000 0.212 384 L C 2.524 179.270 176.870 -0.207 0.000 1.080 384 L CA 2.091 56.839 54.840 -0.153 0.000 0.754 384 L CB -1.368 40.640 42.059 -0.085 0.000 0.893 384 L HN 0.972 nan 8.230 nan 0.000 0.433 385 E N -0.270 119.865 120.200 -0.109 0.000 2.070 385 E HA -0.234 4.116 4.350 0.001 0.000 0.197 385 E C 2.299 178.823 176.600 -0.127 0.000 1.004 385 E CA 1.957 58.296 56.400 -0.102 0.000 0.805 385 E CB -0.426 29.244 29.700 -0.050 0.000 0.744 385 E HN 0.713 nan 8.360 nan 0.000 0.451 386 S N -0.138 115.490 115.700 -0.120 0.000 2.399 386 S HA -0.113 4.357 4.470 0.001 0.000 0.231 386 S C 2.018 176.472 174.600 -0.244 0.000 1.022 386 S CA 1.085 59.198 58.200 -0.146 0.000 0.983 386 S CB -0.507 62.628 63.200 -0.107 0.000 0.803 386 S HN 0.339 nan 8.310 nan 0.000 0.480 387 L N 1.085 122.108 121.223 -0.334 0.000 2.551 387 L HA 0.098 4.438 4.340 0.001 0.000 0.228 387 L C 2.622 179.298 176.870 -0.324 0.000 1.153 387 L CA 0.615 55.202 54.840 -0.422 0.000 0.851 387 L CB -0.379 41.318 42.059 -0.603 0.000 0.959 387 L HN 0.377 nan 8.230 nan 0.000 0.451 388 K N 1.074 121.329 120.400 -0.241 0.000 1.991 388 K HA -0.187 4.133 4.320 0.001 0.000 0.212 388 K C -0.438 176.085 176.600 -0.128 0.000 1.049 388 K CA 1.650 57.831 56.287 -0.177 0.000 0.932 388 K CB -0.791 31.630 32.500 -0.132 0.000 0.717 388 K HN 0.123 nan 8.250 nan 0.000 0.441 389 P HA -0.200 nan 4.420 nan 0.000 0.216 389 P C 1.496 178.777 177.300 -0.032 0.000 1.154 389 P CA 1.152 64.250 63.100 -0.003 0.000 0.865 389 P CB -0.072 31.669 31.700 0.069 0.000 0.789 390 C N -1.557 117.586 119.300 -0.262 0.000 2.466 390 C HA -0.024 4.437 4.460 0.001 0.000 0.278 390 C C 2.609 177.407 174.990 -0.320 0.000 1.288 390 C CA 0.411 59.016 59.018 -0.688 0.000 1.722 390 C CB -1.843 25.315 27.740 -0.970 0.000 2.017 390 C HN 0.094 nan 8.230 nan 0.000 0.488 391 L N 0.333 121.423 121.223 -0.222 0.000 2.046 391 L HA -0.184 4.156 4.340 0.001 0.000 0.208 391 L C 2.747 179.615 176.870 -0.002 0.000 1.077 391 L CA 1.472 56.247 54.840 -0.108 0.000 0.747 391 L CB -0.467 41.510 42.059 -0.136 0.000 0.896 391 L HN 0.347 nan 8.230 nan 0.000 0.432 392 M N -0.910 118.684 119.600 -0.010 0.000 2.108 392 M HA -0.216 4.265 4.480 0.001 0.000 0.261 392 M C 1.799 178.143 176.300 0.072 0.000 1.066 392 M CA 1.627 56.959 55.300 0.054 0.000 1.107 392 M CB -1.128 31.486 32.600 0.023 0.000 1.356 392 M HN 0.221 nan 8.290 nan 0.000 0.406 393 D N 0.411 120.834 120.400 0.039 0.000 2.097 393 D HA -0.090 4.550 4.640 0.001 0.000 0.197 393 D C 2.036 178.417 176.300 0.135 0.000 0.984 393 D CA 0.808 54.832 54.000 0.039 0.000 0.826 393 D CB -0.372 40.423 40.800 -0.007 0.000 0.973 393 D HN 0.159 nan 8.370 nan 0.000 0.460 394 L N 0.592 121.924 121.223 0.181 0.000 2.017 394 L HA -0.149 4.191 4.340 0.001 0.000 0.208 394 L C 2.206 179.206 176.870 0.217 0.000 1.073 394 L CA 1.816 56.783 54.840 0.212 0.000 0.745 394 L CB -0.789 41.313 42.059 0.072 0.000 0.894 394 L HN 0.230 nan 8.230 nan 0.000 0.432 395 H N -1.531 117.603 119.070 0.107 0.000 2.390 395 H HA -0.185 4.372 4.556 0.001 0.000 0.298 395 H C 1.950 177.347 175.328 0.115 0.000 1.106 395 H CA 1.464 57.594 56.048 0.137 0.000 1.297 395 H CB 0.445 30.256 29.762 0.083 0.000 1.375 395 H HN 0.412 nan 8.280 nan 0.000 0.509 396 Q N -0.049 119.764 119.800 0.022 0.000 2.050 396 Q HA -0.095 4.245 4.340 0.001 0.000 0.202 396 Q C 2.392 178.401 176.000 0.014 0.000 0.980 396 Q CA 1.772 57.545 55.803 -0.049 0.000 0.840 396 Q CB -0.698 28.034 28.738 -0.011 0.000 0.898 396 Q HN 0.500 nan 8.270 nan 0.000 0.424 397 T N 0.915 115.523 114.554 0.089 0.000 2.746 397 T HA -0.162 4.188 4.350 0.001 0.000 0.267 397 T C 1.559 176.322 174.700 0.104 0.000 1.039 397 T CA 1.271 63.422 62.100 0.085 0.000 1.142 397 T CB -0.403 68.537 68.868 0.120 0.000 0.866 397 T HN 0.249 nan 8.240 nan 0.000 0.444 398 Y N 1.782 122.066 120.300 -0.026 0.000 2.145 398 Y HA -0.006 4.544 4.550 0.001 0.000 0.286 398 Y C 2.018 177.936 175.900 0.030 0.000 1.145 398 Y CA 0.674 58.779 58.100 0.008 0.000 1.148 398 Y CB -0.921 37.581 38.460 0.070 0.000 0.981 398 Y HN 0.161 nan 8.280 nan 0.000 0.507 399 L N -0.169 121.042 121.223 -0.021 0.000 2.093 399 L HA -0.210 4.130 4.340 0.001 0.000 0.208 399 L C 2.221 179.074 176.870 -0.029 0.000 1.085 399 L CA 1.688 56.443 54.840 -0.141 0.000 0.755 399 L CB -0.346 41.559 42.059 -0.255 0.000 0.904 399 L HN 0.039 nan 8.230 nan 0.000 0.435 400 K N -0.654 119.758 120.400 0.019 0.000 2.393 400 K HA 0.131 4.451 4.320 0.001 0.000 0.193 400 K C 2.042 178.711 176.600 0.114 0.000 1.026 400 K CA 0.461 56.782 56.287 0.057 0.000 1.064 400 K CB 0.163 32.698 32.500 0.058 0.000 0.833 400 K HN 0.200 nan 8.250 nan 0.000 0.521 401 A N 2.508 125.409 122.820 0.135 0.000 1.903 401 A HA -0.147 4.174 4.320 0.001 0.000 0.219 401 A C -0.613 177.090 177.584 0.197 0.000 1.191 401 A CA 1.466 53.606 52.037 0.171 0.000 0.638 401 A CB -1.415 17.728 19.000 0.238 0.000 0.823 401 A HN 0.149 nan 8.150 nan 0.000 0.451 402 P HA -0.131 nan 4.420 nan 0.000 0.218 402 P C 1.026 178.398 177.300 0.121 0.000 1.148 402 P CA 1.419 64.602 63.100 0.138 0.000 0.822 402 P CB -0.031 31.729 31.700 0.102 0.000 0.784 403 Q N -2.857 117.013 119.800 0.117 0.000 2.392 403 Q HA 0.024 4.364 4.340 0.001 0.000 0.203 403 Q C 0.825 176.890 176.000 0.109 0.000 0.917 403 Q CA 0.041 55.900 55.803 0.092 0.000 0.939 403 Q CB -0.560 28.216 28.738 0.064 0.000 1.063 403 Q HN 0.437 nan 8.270 nan 0.000 0.516 404 H N -0.388 118.718 119.070 0.060 0.000 2.948 404 H HA 0.064 4.620 4.556 0.001 0.000 0.351 404 H C 0.779 176.142 175.328 0.058 0.000 1.079 404 H CA 0.605 56.689 56.048 0.059 0.000 1.407 404 H CB 1.154 30.957 29.762 0.069 0.000 1.373 404 H HN 0.257 nan 8.280 nan 0.000 0.605 405 A N 4.300 126.824 122.820 -0.493 0.000 2.067 405 A HA -0.125 4.195 4.320 0.001 0.000 0.219 405 A C 0.807 178.347 177.584 -0.073 0.000 1.158 405 A CA 0.900 52.787 52.037 -0.249 0.000 0.661 405 A CB 0.085 18.918 19.000 -0.279 0.000 0.801 405 A HN 0.657 nan 8.150 nan 0.000 0.452 406 Q N -0.442 119.393 119.800 0.059 0.000 2.325 406 Q HA 0.467 4.808 4.340 0.001 0.000 0.262 406 Q C 0.154 176.320 176.000 0.276 0.000 0.968 406 Q CA -0.147 55.796 55.803 0.233 0.000 0.877 406 Q CB 1.610 30.537 28.738 0.314 0.000 1.253 406 Q HN 0.305 nan 8.270 nan 0.000 0.448 407 Q N 0.476 120.388 119.800 0.187 0.000 2.214 407 Q HA 0.182 4.522 4.340 0.001 0.000 0.229 407 Q C 0.838 176.937 176.000 0.165 0.000 0.835 407 Q CA 0.117 56.025 55.803 0.175 0.000 0.953 407 Q CB 0.865 29.686 28.738 0.137 0.000 1.131 407 Q HN 0.570 nan 8.270 nan 0.000 0.501 408 S N 1.384 117.176 115.700 0.154 0.000 2.380 408 S HA -0.135 4.335 4.470 0.001 0.000 0.229 408 S C 1.948 176.645 174.600 0.162 0.000 1.043 408 S CA 1.170 59.452 58.200 0.137 0.000 1.038 408 S CB -0.159 63.114 63.200 0.122 0.000 0.872 408 S HN 0.358 nan 8.310 nan 0.000 0.456 409 I N 0.877 121.568 120.570 0.201 0.000 2.202 409 I HA -0.156 4.015 4.170 0.001 0.000 0.242 409 I C 2.694 179.070 176.117 0.432 0.000 1.091 409 I CA 1.120 62.605 61.300 0.307 0.000 1.368 409 I CB -0.409 37.732 38.000 0.234 0.000 1.058 409 I HN 0.181 nan 8.210 nan 0.000 0.410 410 R N 0.702 121.427 120.500 0.375 0.000 2.105 410 R HA -0.156 4.184 4.340 0.001 0.000 0.239 410 R C 2.272 178.660 176.300 0.146 0.000 1.135 410 R CA 1.207 57.473 56.100 0.278 0.000 0.967 410 R CB -0.210 30.242 30.300 0.253 0.000 0.861 410 R HN 0.392 nan 8.270 nan 0.000 0.442 411 E N 0.826 121.112 120.200 0.144 0.000 2.031 411 E HA -0.226 4.124 4.350 0.001 0.000 0.193 411 E C 1.826 178.478 176.600 0.085 0.000 0.994 411 E CA 1.089 57.547 56.400 0.097 0.000 0.800 411 E CB -0.214 29.540 29.700 0.090 0.000 0.752 411 E HN 0.283 nan 8.360 nan 0.000 0.447 412 K N 0.072 120.531 120.400 0.099 0.000 2.044 412 K HA -0.194 4.127 4.320 0.001 0.000 0.210 412 K C 1.696 178.261 176.600 -0.058 0.000 1.049 412 K CA 1.506 57.803 56.287 0.017 0.000 0.927 412 K CB -0.193 32.292 32.500 -0.025 0.000 0.713 412 K HN 0.114 nan 8.250 nan 0.000 0.443 413 Y N 0.534 120.799 120.300 -0.058 0.000 2.466 413 Y HA 0.078 4.628 4.550 0.000 0.000 0.272 413 Y C 1.320 177.162 175.900 -0.096 0.000 1.169 413 Y CA 0.340 58.351 58.100 -0.148 0.000 1.285 413 Y CB 0.436 38.630 38.460 -0.444 0.000 1.078 413 Y HN 0.143 nan 8.280 nan 0.000 0.523 414 K N -0.102 120.328 120.400 0.050 0.000 2.444 414 K HA -0.012 4.309 4.320 0.001 0.000 0.193 414 K C 0.172 176.800 176.600 0.047 0.000 1.024 414 K CA 0.009 56.314 56.287 0.030 0.000 1.077 414 K CB -0.050 32.460 32.500 0.017 0.000 0.833 414 K HN 0.168 nan 8.250 nan 0.000 0.517 415 N N 1.509 120.255 118.700 0.077 0.000 2.508 415 N HA -0.068 4.672 4.740 0.001 0.000 0.264 415 N C 0.752 176.261 175.510 -0.002 0.000 1.216 415 N CA 0.238 53.309 53.050 0.035 0.000 0.943 415 N CB 0.940 39.450 38.487 0.038 0.000 1.113 415 N HN 0.321 nan 8.380 nan 0.000 0.447 416 S N 2.763 118.425 115.700 -0.064 0.000 2.442 416 S HA -0.181 4.290 4.470 0.001 0.000 0.236 416 S C 1.716 176.176 174.600 -0.234 0.000 1.007 416 S CA 0.818 58.947 58.200 -0.118 0.000 0.965 416 S CB -0.108 63.028 63.200 -0.108 0.000 0.773 416 S HN 0.732 nan 8.310 nan 0.000 0.504 417 K N 0.726 120.967 120.400 -0.264 0.000 2.057 417 K HA -0.129 4.192 4.320 0.001 0.000 0.207 417 K C 0.621 176.965 176.600 -0.428 0.000 1.049 417 K CA 1.346 57.385 56.287 -0.414 0.000 0.931 417 K CB -0.273 31.900 32.500 -0.545 0.000 0.714 417 K HN 0.525 nan 8.250 nan 0.000 0.440 418 Y N 0.300 120.554 120.300 -0.077 0.000 2.583 418 Y HA 0.155 4.705 4.550 0.000 0.000 0.294 418 Y C -0.452 175.574 175.900 0.211 0.000 1.170 418 Y CA 0.027 58.188 58.100 0.101 0.000 1.265 418 Y CB -0.375 38.128 38.460 0.072 0.000 1.119 418 Y HN 0.249 nan 8.280 nan 0.000 0.522 419 H N -1.702 117.429 119.070 0.102 0.000 2.958 419 H HA -0.182 4.375 4.556 0.001 0.000 0.274 419 H C 1.725 177.089 175.328 0.060 0.000 1.184 419 H CA 0.566 56.653 56.048 0.064 0.000 1.143 419 H CB -1.517 28.282 29.762 0.062 0.000 1.297 419 H HN 0.547 nan 8.280 nan 0.000 0.356 420 G N -0.173 108.709 108.800 0.137 0.000 2.321 420 G HA2 -0.331 3.630 3.960 0.001 0.000 0.287 420 G HA3 -0.331 3.630 3.960 0.001 0.000 0.287 420 G C 1.293 176.219 174.900 0.044 0.000 1.018 420 G CA 1.233 46.378 45.100 0.076 0.000 0.855 420 G HN 1.150 nan 8.290 nan 0.000 0.507 421 V N -1.685 118.262 119.914 0.056 0.000 2.594 421 V HA -0.104 4.016 4.120 0.001 0.000 0.253 421 V C 2.736 178.717 176.094 -0.187 0.000 1.069 421 V CA 2.539 64.831 62.300 -0.014 0.000 1.082 421 V CB -0.699 31.142 31.823 0.029 0.000 0.680 421 V HN 1.242 nan 8.190 nan 0.000 0.469 422 S N 0.373 115.807 115.700 -0.444 0.000 2.547 422 S HA 0.077 4.547 4.470 0.001 0.000 0.235 422 S C 1.594 176.114 174.600 -0.132 0.000 0.980 422 S CA 1.372 59.177 58.200 -0.658 0.000 0.941 422 S CB -0.711 61.998 63.200 -0.819 0.000 0.763 422 S HN 0.656 nan 8.310 nan 0.000 0.532 423 L N 0.334 121.530 121.223 -0.045 0.000 2.585 423 L HA 0.405 4.745 4.340 0.001 0.000 0.226 423 L C 0.445 177.352 176.870 0.062 0.000 1.113 423 L CA -0.148 54.708 54.840 0.026 0.000 0.876 423 L CB -0.111 41.960 42.059 0.020 0.000 1.072 423 L HN 0.246 nan 8.230 nan 0.000 0.468 424 L N 1.351 122.629 121.223 0.090 0.000 2.410 424 L HA 0.082 4.422 4.340 0.001 0.000 0.273 424 L C 0.192 177.152 176.870 0.149 0.000 1.152 424 L CA -0.208 54.704 54.840 0.121 0.000 0.855 424 L CB 0.207 42.355 42.059 0.148 0.000 1.129 424 L HN 0.171 nan 8.230 nan 0.000 0.463 425 N N 5.084 123.824 118.700 0.066 0.000 2.452 425 N HA 0.138 4.879 4.740 0.001 0.000 0.266 425 N C -2.149 173.323 175.510 -0.063 0.000 1.209 425 N CA -0.923 52.123 53.050 -0.007 0.000 0.929 425 N CB 0.572 39.052 38.487 -0.012 0.000 1.063 425 N HN 0.339 nan 8.380 nan 0.000 0.472 426 P HA 0.211 nan 4.420 nan 0.000 0.269 426 P C -2.559 174.680 177.300 -0.102 0.000 1.209 426 P CA -0.943 61.875 63.100 -0.470 0.000 0.776 426 P CB -0.228 30.838 31.700 -1.058 0.000 0.876 427 P HA 0.081 nan 4.420 nan 0.000 0.271 427 P C 0.971 178.380 177.300 0.182 0.000 1.216 427 P CA -0.089 63.062 63.100 0.085 0.000 0.776 427 P CB 0.470 32.244 31.700 0.123 0.000 0.881 428 E N 1.445 121.719 120.200 0.123 0.000 2.152 428 E HA -0.065 4.285 4.350 0.001 0.000 0.192 428 E C -0.146 176.588 176.600 0.224 0.000 0.983 428 E CA 0.741 57.221 56.400 0.134 0.000 0.818 428 E CB -0.125 29.611 29.700 0.060 0.000 0.758 428 E HN 0.487 nan 8.360 nan 0.000 0.467 429 T N -1.882 112.775 114.554 0.172 0.000 2.886 429 T HA 0.404 4.754 4.350 0.001 0.000 0.292 429 T C 0.731 175.449 174.700 0.031 0.000 1.012 429 T CA -0.859 61.325 62.100 0.140 0.000 0.982 429 T CB 1.597 70.519 68.868 0.089 0.000 1.018 429 T HN 0.087 nan 8.240 nan 0.000 0.451 430 L N 1.287 122.434 121.223 -0.127 0.000 2.395 430 L HA 0.128 4.469 4.340 0.001 0.000 0.218 430 L C 1.308 178.067 176.870 -0.185 0.000 1.130 430 L CA 0.478 55.169 54.840 -0.248 0.000 0.826 430 L CB -0.813 41.045 42.059 -0.335 0.000 0.941 430 L HN 1.005 nan 8.230 nan 0.000 0.451 431 N N 0.673 119.336 118.700 -0.062 0.000 2.705 431 N HA -0.208 4.532 4.740 0.001 0.000 0.255 431 N C -0.400 175.068 175.510 -0.069 0.000 1.008 431 N CA 0.324 53.357 53.050 -0.029 0.000 0.742 431 N CB -1.012 37.496 38.487 0.036 0.000 0.906 431 N HN 0.260 nan 8.380 nan 0.000 0.541 432 L N 0.000 121.171 121.223 -0.086 0.000 2.949 432 L HA 0.000 4.340 4.340 0.001 0.000 0.249 432 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 432 L CB 0.000 41.980 42.059 -0.131 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502