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 2wfy_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 0.000 177.285 177.300 -0.025 0.000 1.155 176 P CA 0.000 63.105 63.100 0.009 0.000 0.800 176 P CB 0.000 31.756 31.700 0.094 0.000 0.726 177 D N -0.054 120.217 120.400 -0.215 0.000 2.351 177 D HA -0.091 4.549 4.640 -0.001 0.000 0.216 177 D C 0.656 176.727 176.300 -0.382 0.000 0.968 177 D CA 1.376 55.151 54.000 -0.375 0.000 0.899 177 D CB -0.097 40.336 40.800 -0.611 0.000 0.907 177 D HN 0.458 nan 8.370 nan 0.000 0.514 178 Y N -1.731 118.615 120.300 0.078 0.000 2.445 178 Y HA 0.149 4.698 4.550 -0.001 0.000 0.247 178 Y C 1.876 177.837 175.900 0.103 0.000 1.129 178 Y CA -0.429 57.711 58.100 0.068 0.000 1.251 178 Y CB -0.414 38.072 38.460 0.044 0.000 1.176 178 Y HN 0.045 nan 8.280 nan 0.000 0.522 179 H N 1.125 120.285 119.070 0.149 0.000 2.387 179 H HA -0.150 4.405 4.556 -0.001 0.000 0.299 179 H C 1.444 176.859 175.328 0.145 0.000 1.099 179 H CA 2.428 58.557 56.048 0.135 0.000 1.315 179 H CB 0.275 30.099 29.762 0.103 0.000 1.380 179 H HN 0.378 nan 8.280 nan 0.000 0.513 180 E N -0.230 119.983 120.200 0.022 0.000 2.152 180 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 180 E C 1.725 178.368 176.600 0.071 0.000 0.983 180 E CA 1.049 57.447 56.400 -0.004 0.000 0.818 180 E CB 0.133 29.855 29.700 0.037 0.000 0.758 180 E HN 0.592 nan 8.360 nan 0.000 0.467 181 D N 0.693 121.160 120.400 0.111 0.000 2.084 181 D HA -0.105 4.534 4.640 -0.001 0.000 0.196 181 D C 2.053 178.443 176.300 0.149 0.000 0.985 181 D CA 0.754 54.833 54.000 0.132 0.000 0.826 181 D CB -0.187 40.708 40.800 0.159 0.000 0.978 181 D HN 0.120 nan 8.370 nan 0.000 0.456 182 I N 1.093 121.745 120.570 0.137 0.000 2.087 182 I HA -0.350 3.819 4.170 -0.001 0.000 0.240 182 I C 2.568 178.739 176.117 0.091 0.000 1.054 182 I CA 1.460 62.833 61.300 0.123 0.000 1.311 182 I CB -0.375 37.675 38.000 0.084 0.000 1.024 182 I HN 0.188 nan 8.210 nan 0.000 0.402 183 H N 0.749 119.794 119.070 -0.042 0.000 2.319 183 H HA -0.181 4.375 4.556 -0.001 0.000 0.297 183 H C 2.218 177.591 175.328 0.074 0.000 1.097 183 H CA 2.327 58.366 56.048 -0.014 0.000 1.285 183 H CB -0.133 29.594 29.762 -0.059 0.000 1.368 183 H HN 0.324 nan 8.280 nan 0.000 0.495 184 T N 0.314 114.999 114.554 0.218 0.000 2.746 184 T HA -0.204 4.145 4.350 -0.001 0.000 0.267 184 T C 1.800 176.582 174.700 0.138 0.000 1.039 184 T CA 1.543 63.748 62.100 0.174 0.000 1.142 184 T CB -0.705 68.258 68.868 0.159 0.000 0.866 184 T HN 0.409 nan 8.240 nan 0.000 0.444 185 Y N 1.465 121.776 120.300 0.019 0.000 2.314 185 Y HA 0.128 4.677 4.550 -0.001 0.000 0.293 185 Y C 1.917 177.806 175.900 -0.020 0.000 1.129 185 Y CA 0.530 58.632 58.100 0.004 0.000 1.201 185 Y CB -0.468 37.992 38.460 -0.000 0.000 0.999 185 Y HN 0.130 nan 8.280 nan 0.000 0.541 186 L N -0.423 120.727 121.223 -0.122 0.000 2.141 186 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 186 L C 2.441 179.270 176.870 -0.068 0.000 1.094 186 L CA 0.936 55.630 54.840 -0.243 0.000 0.763 186 L CB -0.380 41.417 42.059 -0.437 0.000 0.908 186 L HN 0.092 nan 8.230 nan 0.000 0.437 187 R N -0.176 120.318 120.500 -0.010 0.000 2.148 187 R HA -0.113 4.226 4.340 -0.001 0.000 0.223 187 R C 1.932 178.230 176.300 -0.002 0.000 1.088 187 R CA 0.696 56.824 56.100 0.047 0.000 0.985 187 R CB -0.187 30.118 30.300 0.009 0.000 0.880 187 R HN 0.459 nan 8.270 nan 0.000 0.451 188 E N 0.137 120.304 120.200 -0.057 0.000 2.107 188 E HA -0.097 4.253 4.350 -0.001 0.000 0.191 188 E C 1.580 178.101 176.600 -0.131 0.000 0.982 188 E CA 0.802 57.160 56.400 -0.070 0.000 0.809 188 E CB 0.229 29.907 29.700 -0.037 0.000 0.756 188 E HN 0.040 nan 8.360 nan 0.000 0.459 189 M N 0.723 120.167 119.600 -0.260 0.000 2.349 189 M HA -0.095 4.384 4.480 -0.001 0.000 0.266 189 M C 1.975 178.216 176.300 -0.099 0.000 1.076 189 M CA 1.139 56.291 55.300 -0.246 0.000 1.126 189 M CB -0.783 31.569 32.600 -0.413 0.000 1.392 189 M HN 0.197 nan 8.290 nan 0.000 0.440 190 E N -0.245 119.935 120.200 -0.034 0.000 2.268 190 E HA -0.097 4.252 4.350 -0.001 0.000 0.195 190 E C 1.623 178.237 176.600 0.022 0.000 0.995 190 E CA 1.146 57.567 56.400 0.035 0.000 0.836 190 E CB -0.287 29.492 29.700 0.131 0.000 0.763 190 E HN 0.268 nan 8.360 nan 0.000 0.491 191 V N 1.307 121.225 119.914 0.007 0.000 2.719 191 V HA -0.115 4.004 4.120 -0.001 0.000 0.252 191 V C 2.081 178.178 176.094 0.004 0.000 1.065 191 V CA 1.611 63.918 62.300 0.011 0.000 1.086 191 V CB -0.244 31.587 31.823 0.013 0.000 0.700 191 V HN 0.233 nan 8.190 nan 0.000 0.467 192 K N -0.841 119.553 120.400 -0.009 0.000 2.305 192 K HA -0.009 4.310 4.320 -0.001 0.000 0.199 192 K C 1.637 178.234 176.600 -0.004 0.000 1.047 192 K CA 1.016 57.298 56.287 -0.008 0.000 0.976 192 K CB -0.136 32.353 32.500 -0.017 0.000 0.765 192 K HN 0.399 nan 8.250 nan 0.000 0.474 193 C N 1.819 121.118 119.300 -0.002 0.000 2.625 193 C HA 0.167 4.627 4.460 -0.001 0.000 0.285 193 C C 0.793 175.799 174.990 0.025 0.000 1.279 193 C CA -0.660 58.365 59.018 0.011 0.000 1.698 193 C CB -1.151 26.594 27.740 0.010 0.000 1.821 193 C HN 0.229 nan 8.230 nan 0.000 0.600 194 K N 2.233 122.647 120.400 0.024 0.000 2.322 194 K HA 0.226 4.546 4.320 -0.001 0.000 0.283 194 K C -2.247 174.373 176.600 0.034 0.000 1.042 194 K CA -0.853 55.454 56.287 0.034 0.000 0.958 194 K CB 0.635 33.152 32.500 0.028 0.000 0.984 194 K HN 0.123 nan 8.250 nan 0.000 0.473 195 P HA 0.086 nan 4.420 nan 0.000 0.273 195 P C -0.908 176.440 177.300 0.080 0.000 1.250 195 P CA -0.435 62.702 63.100 0.062 0.000 0.793 195 P CB 0.468 32.240 31.700 0.120 0.000 1.011 196 K N 0.103 120.562 120.400 0.098 0.000 2.414 196 K HA 0.021 4.340 4.320 -0.001 0.000 0.272 196 K C 1.223 177.902 176.600 0.131 0.000 0.993 196 K CA 0.151 56.504 56.287 0.110 0.000 0.964 196 K CB -0.176 32.401 32.500 0.128 0.000 0.925 196 K HN 0.167 nan 8.250 nan 0.000 0.487 197 V N 0.775 120.718 119.914 0.048 0.000 2.221 197 V HA -0.053 4.066 4.120 -0.001 0.000 0.242 197 V C 1.302 177.369 176.094 -0.046 0.000 1.041 197 V CA 1.656 63.950 62.300 -0.009 0.000 0.995 197 V CB -0.952 30.845 31.823 -0.043 0.000 0.635 197 V HN 0.770 nan 8.190 nan 0.000 0.448 198 G N -0.481 108.295 108.800 -0.040 0.000 4.178 198 G HA2 0.281 4.240 3.960 -0.001 0.000 0.287 198 G HA3 0.281 4.240 3.960 -0.001 0.000 0.287 198 G C 0.572 175.440 174.900 -0.053 0.000 1.293 198 G CA 0.220 45.268 45.100 -0.088 0.000 1.393 198 G HN 0.697 nan 8.290 nan 0.000 0.623 199 Y N -0.581 119.705 120.300 -0.023 0.000 2.373 199 Y HA 0.073 4.623 4.550 -0.001 0.000 0.293 199 Y C 2.137 178.029 175.900 -0.014 0.000 1.129 199 Y CA 0.713 58.801 58.100 -0.019 0.000 1.226 199 Y CB -0.149 38.301 38.460 -0.015 0.000 1.000 199 Y HN 0.278 nan 8.280 nan 0.000 0.549 200 M N 2.132 121.442 119.600 -0.483 0.000 2.374 200 M HA -0.069 4.410 4.480 -0.001 0.000 0.264 200 M C 1.850 178.099 176.300 -0.085 0.000 1.067 200 M CA 1.658 56.775 55.300 -0.305 0.000 1.103 200 M CB -0.569 31.782 32.600 -0.414 0.000 1.402 200 M HN 0.548 nan 8.290 nan 0.000 0.444 201 K N -1.699 118.656 120.400 -0.076 0.000 2.379 201 K HA 0.052 4.371 4.320 -0.001 0.000 0.194 201 K C 1.163 177.758 176.600 -0.008 0.000 1.031 201 K CA 0.581 56.842 56.287 -0.042 0.000 1.037 201 K CB 0.008 32.475 32.500 -0.055 0.000 0.824 201 K HN 0.149 nan 8.250 nan 0.000 0.516 202 K N 0.765 121.175 120.400 0.016 0.000 2.410 202 K HA 0.076 4.395 4.320 -0.001 0.000 0.200 202 K C -0.254 176.372 176.600 0.043 0.000 1.023 202 K CA -0.107 56.196 56.287 0.026 0.000 1.149 202 K CB 0.589 33.106 32.500 0.029 0.000 0.859 202 K HN 0.037 nan 8.250 nan 0.000 0.514 203 Q N 1.351 121.187 119.800 0.059 0.000 2.430 203 Q HA 0.132 4.472 4.340 -0.001 0.000 0.245 203 Q C -1.932 174.094 176.000 0.043 0.000 1.021 203 Q CA -2.157 53.691 55.803 0.074 0.000 0.867 203 Q CB 1.104 29.929 28.738 0.145 0.000 1.210 203 Q HN -0.086 nan 8.270 nan 0.000 0.487 204 P HA -0.012 nan 4.420 nan 0.000 0.231 204 P C -0.144 177.168 177.300 0.020 0.000 1.168 204 P CA 0.782 63.894 63.100 0.019 0.000 0.779 204 P CB 0.637 32.345 31.700 0.014 0.000 0.844 205 D N -0.401 120.017 120.400 0.029 0.000 2.449 205 D HA 0.129 4.768 4.640 -0.001 0.000 0.210 205 D C 0.929 177.249 176.300 0.033 0.000 1.094 205 D CA -0.142 53.875 54.000 0.028 0.000 0.846 205 D CB 0.312 41.129 40.800 0.029 0.000 1.003 205 D HN 0.194 nan 8.370 nan 0.000 0.504 206 I N -2.616 117.980 120.570 0.044 0.000 3.206 206 I HA 0.702 4.872 4.170 -0.001 0.000 0.313 206 I C -0.838 175.303 176.117 0.039 0.000 1.103 206 I CA -0.667 60.663 61.300 0.050 0.000 0.985 206 I CB 2.360 40.405 38.000 0.076 0.000 1.240 206 I HN -0.254 nan 8.210 nan 0.000 0.464 207 T N -0.093 114.481 114.554 0.034 0.000 2.787 207 T HA 0.322 4.672 4.350 -0.001 0.000 0.297 207 T C 0.330 175.037 174.700 0.012 0.000 1.221 207 T CA -0.666 61.439 62.100 0.009 0.000 1.006 207 T CB 1.336 70.201 68.868 -0.004 0.000 1.328 207 T HN 0.727 nan 8.240 nan 0.000 0.509 208 N N 0.676 119.364 118.700 -0.021 0.000 2.094 208 N HA -0.191 4.548 4.740 -0.001 0.000 0.191 208 N C 2.093 177.617 175.510 0.024 0.000 1.023 208 N CA 1.446 54.488 53.050 -0.013 0.000 0.857 208 N CB -0.080 38.383 38.487 -0.041 0.000 1.013 208 N HN 0.526 nan 8.380 nan 0.000 0.426 209 S N 1.279 116.989 115.700 0.015 0.000 2.368 209 S HA -0.145 4.324 4.470 -0.001 0.000 0.225 209 S C 1.928 176.556 174.600 0.046 0.000 1.030 209 S CA 1.219 59.435 58.200 0.027 0.000 0.999 209 S CB -0.206 62.997 63.200 0.005 0.000 0.844 209 S HN 0.333 nan 8.310 nan 0.000 0.459 210 M N 0.191 119.816 119.600 0.041 0.000 2.419 210 M HA 0.146 4.626 4.480 -0.001 0.000 0.264 210 M C 2.269 178.614 176.300 0.075 0.000 1.082 210 M CA 1.075 56.407 55.300 0.052 0.000 1.119 210 M CB -0.540 32.084 32.600 0.041 0.000 1.398 210 M HN 0.197 nan 8.290 nan 0.000 0.453 211 R N 1.499 122.049 120.500 0.083 0.000 2.092 211 R HA -0.042 4.298 4.340 -0.001 0.000 0.231 211 R C 2.225 178.590 176.300 0.107 0.000 1.119 211 R CA 1.500 57.664 56.100 0.106 0.000 0.970 211 R CB -0.240 30.128 30.300 0.114 0.000 0.864 211 R HN 0.461 nan 8.270 nan 0.000 0.440 212 A N 0.991 123.873 122.820 0.103 0.000 1.969 212 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 212 A C 2.080 179.742 177.584 0.130 0.000 1.169 212 A CA 1.120 53.230 52.037 0.122 0.000 0.635 212 A CB -0.355 18.742 19.000 0.162 0.000 0.810 212 A HN 0.351 nan 8.150 nan 0.000 0.445 213 I N -0.915 119.727 120.570 0.119 0.000 2.315 213 I HA -0.186 3.983 4.170 -0.001 0.000 0.248 213 I C 2.401 178.618 176.117 0.166 0.000 1.117 213 I CA 0.886 62.260 61.300 0.124 0.000 1.404 213 I CB -0.326 37.722 38.000 0.081 0.000 1.071 213 I HN 0.370 nan 8.210 nan 0.000 0.419 214 L N 0.826 122.143 121.223 0.157 0.000 1.970 214 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 214 L C 2.468 179.502 176.870 0.273 0.000 1.071 214 L CA 1.902 56.878 54.840 0.226 0.000 0.751 214 L CB -0.544 41.618 42.059 0.172 0.000 0.889 214 L HN -0.037 nan 8.230 nan 0.000 0.432 215 V N 0.269 120.284 119.914 0.168 0.000 2.332 215 V HA -0.333 3.786 4.120 -0.001 0.000 0.248 215 V C 2.476 178.630 176.094 0.100 0.000 1.055 215 V CA 2.122 64.487 62.300 0.108 0.000 1.038 215 V CB -0.946 30.908 31.823 0.052 0.000 0.651 215 V HN 0.658 nan 8.190 nan 0.000 0.450 216 D N -1.283 119.190 120.400 0.122 0.000 2.123 216 D HA -0.275 4.364 4.640 -0.001 0.000 0.196 216 D C 2.013 178.409 176.300 0.160 0.000 0.992 216 D CA 1.775 55.843 54.000 0.113 0.000 0.833 216 D CB -0.070 40.805 40.800 0.125 0.000 0.954 216 D HN 0.606 nan 8.370 nan 0.000 0.455 217 W N 1.644 122.967 121.300 0.040 0.000 2.338 217 W HA -0.125 4.534 4.660 -0.001 0.000 0.304 217 W C 2.239 178.788 176.519 0.052 0.000 1.212 217 W CA 1.062 58.434 57.345 0.045 0.000 1.264 217 W CB -0.596 28.894 29.460 0.049 0.000 1.142 217 W HN -0.028 nan 8.180 nan 0.000 0.512 218 L N -0.221 120.978 121.223 -0.039 0.000 2.131 218 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 218 L C 2.230 178.985 176.870 -0.190 0.000 1.092 218 L CA 1.163 55.870 54.840 -0.222 0.000 0.759 218 L CB -1.154 40.877 42.059 -0.046 0.000 0.903 218 L HN -0.144 nan 8.230 nan 0.000 0.435 219 V N -0.229 119.628 119.914 -0.094 0.000 2.343 219 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 219 V C 2.334 178.381 176.094 -0.079 0.000 1.051 219 V CA 1.772 64.038 62.300 -0.056 0.000 1.036 219 V CB -0.532 31.287 31.823 -0.006 0.000 0.654 219 V HN 0.477 nan 8.190 nan 0.000 0.451 220 E N 0.071 120.200 120.200 -0.119 0.000 2.051 220 E HA -0.166 4.184 4.350 -0.001 0.000 0.192 220 E C 2.306 178.794 176.600 -0.187 0.000 0.991 220 E CA 1.481 57.807 56.400 -0.124 0.000 0.799 220 E CB -0.281 29.359 29.700 -0.100 0.000 0.748 220 E HN 0.449 nan 8.360 nan 0.000 0.449 221 V N 1.130 120.829 119.914 -0.358 0.000 2.332 221 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 221 V C 2.364 178.430 176.094 -0.048 0.000 1.055 221 V CA 2.050 64.187 62.300 -0.271 0.000 1.038 221 V CB -1.052 30.447 31.823 -0.539 0.000 0.651 221 V HN 0.425 nan 8.190 nan 0.000 0.450 222 G N -0.652 108.105 108.800 -0.071 0.000 2.418 222 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.217 222 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.217 222 G C 1.503 176.414 174.900 0.018 0.000 1.158 222 G CA 0.666 45.770 45.100 0.007 0.000 0.771 222 G HN 0.468 nan 8.290 nan 0.000 0.545 223 E N 0.447 120.636 120.200 -0.018 0.000 2.051 223 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 223 E C 2.374 178.935 176.600 -0.065 0.000 0.991 223 E CA 1.249 57.634 56.400 -0.024 0.000 0.799 223 E CB -0.302 29.383 29.700 -0.025 0.000 0.748 223 E HN 0.509 nan 8.360 nan 0.000 0.449 224 E N 0.046 120.175 120.200 -0.118 0.000 2.118 224 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 224 E C 0.966 177.301 176.600 -0.443 0.000 0.992 224 E CA 1.216 57.450 56.400 -0.276 0.000 0.804 224 E CB -0.241 29.255 29.700 -0.339 0.000 0.741 224 E HN 0.336 nan 8.360 nan 0.000 0.458 225 Y N 0.063 120.313 120.300 -0.083 0.000 2.555 225 Y HA 0.338 4.887 4.550 -0.002 0.000 0.259 225 Y C -0.185 175.695 175.900 -0.034 0.000 1.179 225 Y CA -0.188 57.869 58.100 -0.070 0.000 1.230 225 Y CB 0.252 38.637 38.460 -0.124 0.000 1.146 225 Y HN -0.163 nan 8.280 nan 0.000 0.526 226 K N 0.933 121.365 120.400 0.053 0.000 3.257 226 K HA -0.205 4.114 4.320 -0.001 0.000 0.270 226 K C -0.800 175.845 176.600 0.075 0.000 0.984 226 K CA 0.248 56.563 56.287 0.047 0.000 0.739 226 K CB -1.847 30.672 32.500 0.031 0.000 1.351 226 K HN 0.377 nan 8.250 nan 0.000 0.463 227 L N 1.118 122.392 121.223 0.085 0.000 2.399 227 L HA 0.186 4.525 4.340 -0.001 0.000 0.266 227 L C 1.203 178.120 176.870 0.079 0.000 1.114 227 L CA -1.051 53.840 54.840 0.086 0.000 0.804 227 L CB 0.631 42.744 42.059 0.090 0.000 1.146 227 L HN 0.142 nan 8.230 nan 0.000 0.451 228 Q N 1.212 121.060 119.800 0.080 0.000 2.432 228 Q HA -0.013 4.326 4.340 -0.001 0.000 0.264 228 Q C 0.600 176.662 176.000 0.104 0.000 1.035 228 Q CA 0.065 55.919 55.803 0.086 0.000 0.908 228 Q CB 0.225 29.009 28.738 0.076 0.000 1.280 228 Q HN 0.444 nan 8.270 nan 0.000 0.455 229 N N 1.468 120.246 118.700 0.129 0.000 2.223 229 N HA -0.191 4.548 4.740 -0.001 0.000 0.185 229 N C 1.414 177.039 175.510 0.192 0.000 1.016 229 N CA 1.154 54.309 53.050 0.174 0.000 0.863 229 N CB 0.073 38.688 38.487 0.213 0.000 0.983 229 N HN 0.581 nan 8.380 nan 0.000 0.429 230 E N 0.267 120.540 120.200 0.122 0.000 2.072 230 E HA -0.067 4.282 4.350 -0.001 0.000 0.191 230 E C 1.523 178.178 176.600 0.092 0.000 0.985 230 E CA 1.377 57.832 56.400 0.091 0.000 0.801 230 E CB -0.425 29.308 29.700 0.055 0.000 0.750 230 E HN 0.197 nan 8.360 nan 0.000 0.452 231 T N 1.674 116.281 114.554 0.088 0.000 2.759 231 T HA -0.151 4.199 4.350 -0.001 0.000 0.269 231 T C 1.638 176.347 174.700 0.015 0.000 1.042 231 T CA 1.205 63.345 62.100 0.066 0.000 1.140 231 T CB -0.265 68.657 68.868 0.090 0.000 0.864 231 T HN 0.181 nan 8.240 nan 0.000 0.455 232 L N 0.168 121.415 121.223 0.039 0.000 2.027 232 L HA -0.110 4.230 4.340 -0.001 0.000 0.206 232 L C 2.305 179.129 176.870 -0.077 0.000 1.074 232 L CA 2.046 56.875 54.840 -0.018 0.000 0.745 232 L CB -0.623 41.431 42.059 -0.007 0.000 0.898 232 L HN 0.320 nan 8.230 nan 0.000 0.433 233 H N -0.192 118.833 119.070 -0.074 0.000 2.387 233 H HA -0.151 4.404 4.556 -0.001 0.000 0.299 233 H C 2.309 177.517 175.328 -0.199 0.000 1.090 233 H CA 1.860 57.847 56.048 -0.102 0.000 1.332 233 H CB -0.088 29.630 29.762 -0.072 0.000 1.386 233 H HN 0.258 nan 8.280 nan 0.000 0.516 234 L N -0.423 120.712 121.223 -0.146 0.000 2.017 234 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 234 L C 2.707 179.045 176.870 -0.886 0.000 1.073 234 L CA 1.009 55.549 54.840 -0.501 0.000 0.745 234 L CB -0.541 41.263 42.059 -0.426 0.000 0.894 234 L HN 0.358 nan 8.230 nan 0.000 0.432 235 A N -0.485 122.022 122.820 -0.521 0.000 1.908 235 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 235 A C 2.295 179.737 177.584 -0.236 0.000 1.181 235 A CA 1.901 53.720 52.037 -0.365 0.000 0.627 235 A CB -0.842 18.090 19.000 -0.115 0.000 0.818 235 A HN 0.228 nan 8.150 nan 0.000 0.445 236 V N 1.343 121.148 119.914 -0.182 0.000 2.343 236 V HA -0.268 3.852 4.120 -0.001 0.000 0.247 236 V C 2.564 178.621 176.094 -0.061 0.000 1.051 236 V CA 2.059 64.306 62.300 -0.087 0.000 1.036 236 V CB -1.007 30.759 31.823 -0.095 0.000 0.654 236 V HN 0.795 nan 8.190 nan 0.000 0.451 237 N N 0.094 118.719 118.700 -0.125 0.000 2.069 237 N HA -0.245 4.494 4.740 -0.001 0.000 0.191 237 N C 1.962 177.517 175.510 0.074 0.000 1.031 237 N CA 2.118 55.140 53.050 -0.046 0.000 0.852 237 N CB -0.262 38.175 38.487 -0.083 0.000 1.018 237 N HN 0.489 nan 8.380 nan 0.000 0.423 238 Y N 1.325 121.603 120.300 -0.037 0.000 2.145 238 Y HA -0.057 4.492 4.550 -0.001 0.000 0.286 238 Y C 2.612 178.505 175.900 -0.013 0.000 1.145 238 Y CA 0.295 58.367 58.100 -0.047 0.000 1.148 238 Y CB -0.975 37.434 38.460 -0.086 0.000 0.981 238 Y HN 0.050 nan 8.280 nan 0.000 0.507 239 I N 0.068 120.719 120.570 0.136 0.000 2.127 239 I HA -0.318 3.851 4.170 -0.001 0.000 0.241 239 I C 2.115 178.276 176.117 0.074 0.000 1.075 239 I CA 1.740 63.094 61.300 0.090 0.000 1.334 239 I CB -0.360 37.680 38.000 0.068 0.000 1.040 239 I HN 0.143 nan 8.210 nan 0.000 0.405 240 D N 0.415 120.847 120.400 0.054 0.000 2.117 240 D HA -0.170 4.469 4.640 -0.001 0.000 0.197 240 D C 2.333 178.542 176.300 -0.152 0.000 0.987 240 D CA 1.204 55.191 54.000 -0.022 0.000 0.829 240 D CB -0.230 40.645 40.800 0.126 0.000 0.961 240 D HN 0.268 nan 8.370 nan 0.000 0.460 241 R N -0.591 119.898 120.500 -0.018 0.000 2.120 241 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 241 R C 2.197 178.461 176.300 -0.060 0.000 1.123 241 R CA 0.645 56.724 56.100 -0.034 0.000 0.975 241 R CB -0.266 30.053 30.300 0.032 0.000 0.866 241 R HN 0.168 nan 8.270 nan 0.000 0.446 242 F N 0.787 120.648 119.950 -0.148 0.000 2.128 242 F HA -0.060 4.466 4.527 -0.001 0.000 0.295 242 F C 1.614 177.289 175.800 -0.209 0.000 1.100 242 F CA 1.226 59.137 58.000 -0.147 0.000 1.260 242 F CB -0.020 38.917 39.000 -0.105 0.000 1.009 242 F HN -0.110 nan 8.300 nan 0.000 0.476 243 L N -0.297 120.852 121.223 -0.124 0.000 2.456 243 L HA -0.149 4.191 4.340 -0.001 0.000 0.224 243 L C 2.099 178.600 176.870 -0.616 0.000 1.148 243 L CA 0.683 55.317 54.840 -0.343 0.000 0.825 243 L CB -0.729 41.096 42.059 -0.390 0.000 0.937 243 L HN 0.103 nan 8.230 nan 0.000 0.450 244 S N -0.758 114.587 115.700 -0.592 0.000 2.481 244 S HA -0.067 4.402 4.470 -0.001 0.000 0.231 244 S C 1.749 176.215 174.600 -0.223 0.000 0.996 244 S CA 1.190 59.161 58.200 -0.380 0.000 0.942 244 S CB 0.049 63.111 63.200 -0.230 0.000 0.768 244 S HN 0.628 nan 8.310 nan 0.000 0.520 245 S N -0.531 114.995 115.700 -0.288 0.000 2.733 245 S HA 0.427 4.896 4.470 -0.001 0.000 0.247 245 S C 0.089 174.512 174.600 -0.296 0.000 1.043 245 S CA -0.541 57.512 58.200 -0.244 0.000 1.066 245 S CB 0.253 63.327 63.200 -0.210 0.000 1.045 245 S HN 0.112 nan 8.310 nan 0.000 0.586 246 M N 2.007 121.369 119.600 -0.397 0.000 2.263 246 M HA 0.485 4.964 4.480 -0.001 0.000 0.295 246 M C -0.818 175.373 176.300 -0.183 0.000 1.028 246 M CA -0.247 54.832 55.300 -0.368 0.000 0.921 246 M CB 1.679 33.832 32.600 -0.745 0.000 1.601 246 M HN -0.043 nan 8.290 nan 0.000 0.440 247 S N 1.999 117.645 115.700 -0.088 0.000 2.549 247 S HA 0.536 5.005 4.470 -0.001 0.000 0.279 247 S C -0.120 174.493 174.600 0.023 0.000 1.321 247 S CA -0.456 57.735 58.200 -0.015 0.000 1.054 247 S CB 0.573 63.770 63.200 -0.005 0.000 0.899 247 S HN 0.487 nan 8.310 nan 0.000 0.497 248 V N 4.622 124.572 119.914 0.059 0.000 2.623 248 V HA 0.330 4.449 4.120 -0.001 0.000 0.304 248 V C -0.535 175.601 176.094 0.070 0.000 1.054 248 V CA -0.883 61.469 62.300 0.088 0.000 0.882 248 V CB 1.770 33.677 31.823 0.139 0.000 1.002 248 V HN 0.595 nan 8.190 nan 0.000 0.424 249 L N 4.558 125.817 121.223 0.059 0.000 2.453 249 L HA 0.390 4.729 4.340 -0.001 0.000 0.261 249 L C 1.810 178.714 176.870 0.056 0.000 1.179 249 L CA 0.239 55.109 54.840 0.051 0.000 0.813 249 L CB 0.732 42.818 42.059 0.045 0.000 1.110 249 L HN 0.738 nan 8.230 nan 0.000 0.466 250 R N 1.157 121.685 120.500 0.047 0.000 2.127 250 R HA -0.095 4.244 4.340 -0.001 0.000 0.238 250 R C 1.474 177.805 176.300 0.053 0.000 1.134 250 R CA 1.275 57.402 56.100 0.044 0.000 0.975 250 R CB -0.784 29.533 30.300 0.029 0.000 0.865 250 R HN 0.789 nan 8.270 nan 0.000 0.447 251 G N 0.495 109.332 108.800 0.061 0.000 2.813 251 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.209 251 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.209 251 G C 1.136 176.143 174.900 0.178 0.000 1.150 251 G CA -0.044 45.108 45.100 0.088 0.000 0.785 251 G HN 0.094 nan 8.290 nan 0.000 0.535 252 K N -0.383 120.088 120.400 0.119 0.000 2.402 252 K HA 0.247 4.567 4.320 -0.001 0.000 0.203 252 K C 1.853 178.457 176.600 0.007 0.000 1.077 252 K CA -0.442 55.885 56.287 0.066 0.000 1.051 252 K CB 0.225 32.740 32.500 0.026 0.000 0.907 252 K HN 0.227 nan 8.250 nan 0.000 0.554 253 L N 2.442 123.696 121.223 0.052 0.000 2.021 253 L HA -0.223 4.116 4.340 -0.001 0.000 0.215 253 L C 2.409 179.295 176.870 0.026 0.000 1.074 253 L CA 2.031 56.897 54.840 0.044 0.000 0.760 253 L CB -0.475 41.621 42.059 0.062 0.000 0.889 253 L HN 0.261 nan 8.230 nan 0.000 0.433 254 Q N -1.533 118.300 119.800 0.055 0.000 2.226 254 Q HA -0.214 4.126 4.340 -0.001 0.000 0.204 254 Q C 2.137 178.146 176.000 0.014 0.000 0.975 254 Q CA 1.426 57.259 55.803 0.050 0.000 0.866 254 Q CB -0.123 28.618 28.738 0.005 0.000 0.915 254 Q HN 0.507 nan 8.270 nan 0.000 0.440 255 L N -0.415 120.648 121.223 -0.266 0.000 2.072 255 L HA -0.091 4.248 4.340 -0.001 0.000 0.205 255 L C 2.046 178.731 176.870 -0.309 0.000 1.079 255 L CA 1.288 55.758 54.840 -0.617 0.000 0.752 255 L CB -0.535 40.882 42.059 -1.071 0.000 0.906 255 L HN 0.049 nan 8.230 nan 0.000 0.436 256 V N 0.153 119.916 119.914 -0.253 0.000 2.343 256 V HA -0.205 3.914 4.120 -0.001 0.000 0.247 256 V C 2.583 178.576 176.094 -0.169 0.000 1.051 256 V CA 1.805 63.923 62.300 -0.304 0.000 1.036 256 V CB -1.512 30.146 31.823 -0.275 0.000 0.654 256 V HN 0.626 nan 8.190 nan 0.000 0.451 257 G N -1.291 107.496 108.800 -0.021 0.000 2.408 257 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.217 257 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.217 257 G C 1.794 176.785 174.900 0.151 0.000 1.150 257 G CA 1.473 46.635 45.100 0.103 0.000 0.776 257 G HN 0.460 nan 8.290 nan 0.000 0.542 258 T N 0.515 115.174 114.554 0.174 0.000 2.896 258 T HA 0.194 4.543 4.350 -0.001 0.000 0.263 258 T C 2.682 177.372 174.700 -0.016 0.000 1.050 258 T CA 1.775 64.019 62.100 0.240 0.000 1.140 258 T CB -0.394 68.696 68.868 0.370 0.000 0.877 258 T HN 0.267 nan 8.240 nan 0.000 0.457 259 A N 1.154 123.905 122.820 -0.115 0.000 1.940 259 A HA 0.222 4.541 4.320 -0.001 0.000 0.219 259 A C 2.733 180.206 177.584 -0.186 0.000 1.176 259 A CA 2.038 53.952 52.037 -0.206 0.000 0.631 259 A CB -1.313 17.543 19.000 -0.239 0.000 0.814 259 A HN 0.695 nan 8.150 nan 0.000 0.446 260 A N -1.246 121.508 122.820 -0.111 0.000 1.902 260 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 260 A C 2.156 179.755 177.584 0.025 0.000 1.181 260 A CA 2.119 54.161 52.037 0.007 0.000 0.623 260 A CB -0.438 18.589 19.000 0.046 0.000 0.818 260 A HN 0.514 nan 8.150 nan 0.000 0.443 261 M N -0.961 118.632 119.600 -0.013 0.000 2.229 261 M HA 0.000 4.479 4.480 -0.001 0.000 0.264 261 M C 1.765 177.995 176.300 -0.117 0.000 1.063 261 M CA 1.120 56.443 55.300 0.038 0.000 1.114 261 M CB -0.443 32.281 32.600 0.206 0.000 1.387 261 M HN 0.367 nan 8.290 nan 0.000 0.420 262 L N -0.429 120.477 121.223 -0.528 0.000 2.056 262 L HA -0.103 4.236 4.340 -0.001 0.000 0.207 262 L C 1.951 178.680 176.870 -0.235 0.000 1.078 262 L CA 1.853 56.238 54.840 -0.758 0.000 0.749 262 L CB -0.719 40.808 42.059 -0.887 0.000 0.901 262 L HN 0.366 nan 8.230 nan 0.000 0.433 263 L N -0.756 120.398 121.223 -0.116 0.000 2.027 263 L HA -0.170 4.170 4.340 -0.001 0.000 0.206 263 L C 2.702 179.682 176.870 0.182 0.000 1.074 263 L CA 1.199 56.044 54.840 0.008 0.000 0.745 263 L CB -0.980 41.050 42.059 -0.049 0.000 0.898 263 L HN 0.363 nan 8.230 nan 0.000 0.433 264 A N -0.327 122.651 122.820 0.262 0.000 1.892 264 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 264 A C 2.503 180.216 177.584 0.216 0.000 1.188 264 A CA 2.449 54.635 52.037 0.249 0.000 0.631 264 A CB -0.812 18.222 19.000 0.056 0.000 0.822 264 A HN 0.415 nan 8.150 nan 0.000 0.447 265 S N -0.324 115.470 115.700 0.156 0.000 2.356 265 S HA -0.173 4.297 4.470 -0.001 0.000 0.223 265 S C 1.937 176.624 174.600 0.145 0.000 1.032 265 S CA 1.668 59.966 58.200 0.163 0.000 1.005 265 S CB -0.295 63.035 63.200 0.217 0.000 0.867 265 S HN 0.628 nan 8.310 nan 0.000 0.449 266 K N 0.113 120.587 120.400 0.124 0.000 2.113 266 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 266 K C 1.846 178.527 176.600 0.135 0.000 1.047 266 K CA 1.535 57.887 56.287 0.109 0.000 0.928 266 K CB -0.279 32.270 32.500 0.083 0.000 0.716 266 K HN 0.351 nan 8.250 nan 0.000 0.446 267 F N 1.316 121.301 119.950 0.058 0.000 2.128 267 F HA -0.140 4.386 4.527 -0.001 0.000 0.295 267 F C 2.269 178.096 175.800 0.044 0.000 1.100 267 F CA 1.506 59.544 58.000 0.063 0.000 1.260 267 F CB 0.204 39.272 39.000 0.114 0.000 1.009 267 F HN -0.073 nan 8.300 nan 0.000 0.476 268 E N -0.142 120.183 120.200 0.208 0.000 2.290 268 E HA 0.031 4.381 4.350 -0.001 0.000 0.197 268 E C 0.301 176.916 176.600 0.024 0.000 0.948 268 E CA 0.080 56.541 56.400 0.102 0.000 0.895 268 E CB -0.004 29.820 29.700 0.208 0.000 0.865 268 E HN 0.168 nan 8.360 nan 0.000 0.486 269 E N 0.512 120.740 120.200 0.047 0.000 2.366 269 E HA 0.073 4.423 4.350 -0.001 0.000 0.266 269 E C 1.266 177.839 176.600 -0.044 0.000 1.051 269 E CA -0.062 56.355 56.400 0.027 0.000 0.884 269 E CB 1.089 30.837 29.700 0.078 0.000 1.006 269 E HN 0.215 nan 8.360 nan 0.000 0.417 270 I N 0.935 121.456 120.570 -0.082 0.000 2.133 270 I HA -0.230 3.939 4.170 -0.001 0.000 0.238 270 I C 0.287 176.168 176.117 -0.395 0.000 1.074 270 I CA 1.361 62.513 61.300 -0.246 0.000 1.342 270 I CB -0.017 37.844 38.000 -0.231 0.000 1.053 270 I HN 0.353 nan 8.210 nan 0.000 0.404 271 Y N 1.772 122.090 120.300 0.031 0.000 2.326 271 Y HA 0.384 4.934 4.550 0.000 0.000 0.331 271 Y C -2.108 173.826 175.900 0.056 0.000 0.962 271 Y CA -3.452 54.671 58.100 0.038 0.000 1.167 271 Y CB 0.356 38.837 38.460 0.034 0.000 1.148 271 Y HN -0.009 nan 8.280 nan 0.000 0.463 272 P HA 0.252 nan 4.420 nan 0.000 0.274 272 P C -2.615 174.793 177.300 0.180 0.000 1.231 272 P CA -1.487 61.726 63.100 0.189 0.000 0.790 272 P CB 0.398 32.202 31.700 0.173 0.000 0.951 273 P HA 0.134 nan 4.420 nan 0.000 0.269 273 P C -0.169 177.234 177.300 0.172 0.000 1.209 273 P CA 0.056 63.182 63.100 0.045 0.000 0.776 273 P CB 0.360 31.835 31.700 -0.375 0.000 0.876 274 E N 0.210 120.477 120.200 0.112 0.000 2.409 274 E HA 0.034 4.384 4.350 -0.001 0.000 0.257 274 E C 1.075 177.819 176.600 0.239 0.000 1.150 274 E CA -0.688 55.797 56.400 0.142 0.000 0.942 274 E CB 0.273 30.026 29.700 0.088 0.000 0.979 274 E HN 0.063 nan 8.360 nan 0.000 0.447 275 V N 1.544 121.576 119.914 0.196 0.000 2.343 275 V HA -0.317 3.803 4.120 -0.001 0.000 0.247 275 V C 2.157 178.388 176.094 0.228 0.000 1.051 275 V CA 2.305 64.733 62.300 0.213 0.000 1.036 275 V CB -0.996 30.887 31.823 0.101 0.000 0.654 275 V HN 0.865 nan 8.190 nan 0.000 0.451 276 A N -0.006 122.909 122.820 0.159 0.000 1.927 276 A HA -0.340 3.979 4.320 -0.001 0.000 0.220 276 A C 2.182 179.879 177.584 0.188 0.000 1.185 276 A CA 2.432 54.558 52.037 0.148 0.000 0.639 276 A CB -0.574 18.483 19.000 0.094 0.000 0.820 276 A HN 0.664 nan 8.150 nan 0.000 0.451 277 E N -1.585 118.703 120.200 0.147 0.000 2.106 277 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 277 E C 1.645 178.266 176.600 0.034 0.000 0.984 277 E CA 1.072 57.538 56.400 0.110 0.000 0.806 277 E CB -0.249 29.408 29.700 -0.071 0.000 0.750 277 E HN 0.723 nan 8.360 nan 0.000 0.458 278 F N 0.227 120.192 119.950 0.025 0.000 2.186 278 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 278 F C 2.204 178.099 175.800 0.157 0.000 1.090 278 F CA 0.685 58.714 58.000 0.049 0.000 1.307 278 F CB -0.231 38.776 39.000 0.012 0.000 1.019 278 F HN -0.112 nan 8.300 nan 0.000 0.489 279 V N -0.982 119.129 119.914 0.328 0.000 2.358 279 V HA -0.314 3.806 4.120 -0.001 0.000 0.246 279 V C 2.039 178.294 176.094 0.269 0.000 1.047 279 V CA 1.738 64.202 62.300 0.274 0.000 1.035 279 V CB -1.028 30.927 31.823 0.219 0.000 0.658 279 V HN 0.348 nan 8.190 nan 0.000 0.452 280 Y N 2.157 122.546 120.300 0.149 0.000 2.114 280 Y HA -0.283 4.267 4.550 0.001 0.000 0.282 280 Y C 2.223 178.225 175.900 0.170 0.000 1.165 280 Y CA 2.118 60.299 58.100 0.135 0.000 1.148 280 Y CB -0.578 37.955 38.460 0.122 0.000 0.972 280 Y HN 0.402 nan 8.280 nan 0.000 0.504 281 I N -1.162 119.405 120.570 -0.005 0.000 2.756 281 I HA -0.141 4.029 4.170 -0.001 0.000 0.262 281 I C 2.029 178.253 176.117 0.179 0.000 1.225 281 I CA 1.648 62.954 61.300 0.010 0.000 1.472 281 I CB -1.138 37.003 38.000 0.235 0.000 1.094 281 I HN 0.273 nan 8.210 nan 0.000 0.454 282 T N -3.373 111.281 114.554 0.168 0.000 3.088 282 T HA 0.065 4.415 4.350 -0.001 0.000 0.259 282 T C 0.471 175.135 174.700 -0.061 0.000 1.122 282 T CA 0.433 62.574 62.100 0.068 0.000 1.095 282 T CB -0.482 68.455 68.868 0.114 0.000 0.930 282 T HN 0.371 nan 8.240 nan 0.000 0.508 283 D N 1.893 122.253 120.400 -0.066 0.000 2.767 283 D HA -0.089 4.551 4.640 -0.001 0.000 0.239 283 D C -0.636 175.647 176.300 -0.029 0.000 1.103 283 D CA 0.847 54.810 54.000 -0.062 0.000 0.710 283 D CB -1.817 38.933 40.800 -0.083 0.000 1.084 283 D HN 0.520 nan 8.370 nan 0.000 0.435 284 D N -1.550 118.865 120.400 0.026 0.000 2.702 284 D HA -0.274 4.366 4.640 -0.001 0.000 0.233 284 D C 1.224 177.480 176.300 -0.073 0.000 1.164 284 D CA 1.430 55.445 54.000 0.024 0.000 0.638 284 D CB -1.477 39.350 40.800 0.045 0.000 1.041 284 D HN 0.569 nan 8.370 nan 0.000 0.422 285 T N -2.471 111.974 114.554 -0.182 0.000 3.055 285 T HA -0.034 4.315 4.350 -0.001 0.000 0.265 285 T C 0.315 174.631 174.700 -0.640 0.000 1.111 285 T CA 0.833 62.675 62.100 -0.430 0.000 1.118 285 T CB 0.140 68.668 68.868 -0.566 0.000 0.909 285 T HN 0.299 nan 8.240 nan 0.000 0.501 286 Y N 0.566 120.876 120.300 0.016 0.000 2.609 286 Y HA 0.535 5.084 4.550 -0.001 0.000 0.342 286 Y C 0.500 176.423 175.900 0.038 0.000 1.058 286 Y CA -1.400 56.712 58.100 0.021 0.000 1.055 286 Y CB 1.244 39.714 38.460 0.018 0.000 1.292 286 Y HN -0.009 nan 8.280 nan 0.000 0.476 287 T N -2.507 112.168 114.554 0.202 0.000 2.912 287 T HA 0.264 4.614 4.350 -0.001 0.000 0.280 287 T C 0.957 175.729 174.700 0.120 0.000 0.989 287 T CA -0.773 61.403 62.100 0.127 0.000 0.995 287 T CB 1.600 70.521 68.868 0.089 0.000 1.077 287 T HN 0.803 nan 8.240 nan 0.000 0.531 288 K N 0.456 120.914 120.400 0.096 0.000 2.097 288 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 288 K C 2.115 178.749 176.600 0.057 0.000 1.049 288 K CA 1.182 57.520 56.287 0.085 0.000 0.933 288 K CB -0.134 32.411 32.500 0.076 0.000 0.717 288 K HN 0.597 nan 8.250 nan 0.000 0.442 289 K N 0.444 120.872 120.400 0.047 0.000 2.097 289 K HA -0.138 4.181 4.320 -0.001 0.000 0.205 289 K C 2.295 178.904 176.600 0.015 0.000 1.050 289 K CA 1.348 57.651 56.287 0.027 0.000 0.938 289 K CB 0.034 32.548 32.500 0.022 0.000 0.718 289 K HN 0.248 nan 8.250 nan 0.000 0.442 290 Q N 0.170 119.988 119.800 0.029 0.000 2.124 290 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 290 Q C 1.997 177.972 176.000 -0.041 0.000 0.977 290 Q CA 1.330 57.136 55.803 0.005 0.000 0.850 290 Q CB 0.122 28.893 28.738 0.055 0.000 0.901 290 Q HN 0.111 nan 8.270 nan 0.000 0.429 291 V N 0.407 120.313 119.914 -0.015 0.000 2.343 291 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 291 V C 2.054 178.113 176.094 -0.058 0.000 1.051 291 V CA 1.190 63.462 62.300 -0.048 0.000 1.036 291 V CB -0.400 31.427 31.823 0.006 0.000 0.654 291 V HN 0.310 nan 8.190 nan 0.000 0.451 292 L N -0.206 121.003 121.223 -0.023 0.000 2.093 292 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 292 L C 2.560 179.427 176.870 -0.006 0.000 1.085 292 L CA 1.738 56.570 54.840 -0.013 0.000 0.755 292 L CB -1.002 41.062 42.059 0.008 0.000 0.904 292 L HN 0.260 nan 8.230 nan 0.000 0.435 293 R N -1.716 118.770 120.500 -0.023 0.000 2.092 293 R HA -0.155 4.185 4.340 -0.001 0.000 0.231 293 R C 2.114 178.398 176.300 -0.028 0.000 1.119 293 R CA 1.302 57.382 56.100 -0.032 0.000 0.970 293 R CB -0.411 29.857 30.300 -0.053 0.000 0.864 293 R HN 0.239 nan 8.270 nan 0.000 0.440 294 M N 1.483 121.037 119.600 -0.076 0.000 2.086 294 M HA -0.166 4.314 4.480 -0.001 0.000 0.261 294 M C 2.019 178.234 176.300 -0.141 0.000 1.067 294 M CA 1.708 56.929 55.300 -0.133 0.000 1.116 294 M CB -0.313 32.160 32.600 -0.212 0.000 1.348 294 M HN 0.068 nan 8.290 nan 0.000 0.407 295 E N -1.376 118.751 120.200 -0.122 0.000 2.086 295 E HA -0.347 4.002 4.350 -0.001 0.000 0.200 295 E C 2.058 178.595 176.600 -0.105 0.000 1.012 295 E CA 2.082 58.402 56.400 -0.135 0.000 0.812 295 E CB -0.408 29.226 29.700 -0.110 0.000 0.743 295 E HN 0.807 nan 8.360 nan 0.000 0.453 296 H N -0.618 118.380 119.070 -0.121 0.000 2.321 296 H HA -0.145 4.410 4.556 -0.001 0.000 0.300 296 H C 2.170 177.439 175.328 -0.098 0.000 1.087 296 H CA 1.615 57.606 56.048 -0.095 0.000 1.319 296 H CB -0.078 29.658 29.762 -0.043 0.000 1.379 296 H HN 0.211 nan 8.280 nan 0.000 0.501 297 L N 0.210 121.515 121.223 0.137 0.000 2.012 297 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 297 L C 2.366 179.288 176.870 0.086 0.000 1.073 297 L CA 1.358 56.271 54.840 0.122 0.000 0.748 297 L CB -0.785 41.350 42.059 0.127 0.000 0.891 297 L HN 0.265 nan 8.230 nan 0.000 0.431 298 V N -0.457 119.415 119.914 -0.069 0.000 2.332 298 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 298 V C 2.594 178.576 176.094 -0.186 0.000 1.055 298 V CA 2.016 64.245 62.300 -0.119 0.000 1.038 298 V CB -0.601 31.027 31.823 -0.325 0.000 0.651 298 V HN 0.436 nan 8.190 nan 0.000 0.450 299 L N -0.714 120.301 121.223 -0.346 0.000 2.083 299 L HA -0.217 4.123 4.340 -0.001 0.000 0.209 299 L C 2.623 179.158 176.870 -0.558 0.000 1.083 299 L CA 1.708 56.150 54.840 -0.664 0.000 0.752 299 L CB -0.561 40.926 42.059 -0.953 0.000 0.899 299 L HN 0.291 nan 8.230 nan 0.000 0.433 300 K N -0.447 119.787 120.400 -0.277 0.000 2.002 300 K HA -0.142 4.178 4.320 -0.001 0.000 0.209 300 K C 2.032 178.588 176.600 -0.073 0.000 1.048 300 K CA 1.371 57.591 56.287 -0.111 0.000 0.930 300 K CB -0.189 32.313 32.500 0.003 0.000 0.714 300 K HN 0.089 nan 8.250 nan 0.000 0.438 301 V N 1.908 121.801 119.914 -0.035 0.000 2.343 301 V HA -0.209 3.911 4.120 -0.001 0.000 0.247 301 V C 1.972 178.029 176.094 -0.063 0.000 1.051 301 V CA 1.535 63.809 62.300 -0.042 0.000 1.036 301 V CB -0.405 31.401 31.823 -0.027 0.000 0.654 301 V HN 0.296 nan 8.190 nan 0.000 0.451 302 L N 0.946 122.114 121.223 -0.091 0.000 2.599 302 L HA 0.070 4.409 4.340 -0.001 0.000 0.230 302 L C 1.429 178.236 176.870 -0.105 0.000 1.141 302 L CA 0.780 55.549 54.840 -0.118 0.000 0.877 302 L CB -1.324 40.613 42.059 -0.203 0.000 1.009 302 L HN 0.673 nan 8.230 nan 0.000 0.447 303 T N -3.373 111.133 114.554 -0.080 0.000 3.760 303 T HA -0.347 4.002 4.350 -0.001 0.000 0.366 303 T C 0.395 175.197 174.700 0.170 0.000 0.761 303 T CA 0.846 62.975 62.100 0.049 0.000 1.887 303 T CB -2.579 66.325 68.868 0.059 0.000 1.811 303 T HN 0.418 nan 8.240 nan 0.000 0.749 304 F N -1.481 118.406 119.950 -0.105 0.000 2.914 304 F HA -0.152 4.374 4.527 -0.001 0.000 0.304 304 F C 0.642 176.375 175.800 -0.112 0.000 0.712 304 F CA 1.120 59.053 58.000 -0.112 0.000 1.211 304 F CB -1.599 37.357 39.000 -0.073 0.000 1.515 304 F HN 0.498 nan 8.300 nan 0.000 0.350 305 D N 2.034 122.422 120.400 -0.019 0.000 2.517 305 D HA 0.274 4.913 4.640 -0.001 0.000 0.220 305 D C 1.243 177.463 176.300 -0.133 0.000 1.158 305 D CA 0.040 54.019 54.000 -0.034 0.000 0.992 305 D CB 0.364 41.155 40.800 -0.015 0.000 1.058 305 D HN 0.347 nan 8.370 nan 0.000 0.516 306 L N 0.403 121.521 121.223 -0.174 0.000 2.638 306 L HA 0.181 4.520 4.340 -0.001 0.000 0.232 306 L C 1.209 177.791 176.870 -0.479 0.000 1.099 306 L CA 0.127 54.732 54.840 -0.391 0.000 0.883 306 L CB 0.418 42.196 42.059 -0.469 0.000 1.136 306 L HN 0.145 nan 8.230 nan 0.000 0.492 307 A N 1.193 123.855 122.820 -0.263 0.000 3.126 307 A HA 0.606 4.926 4.320 -0.001 0.000 0.268 307 A C 0.520 178.060 177.584 -0.075 0.000 1.605 307 A CA -0.221 51.722 52.037 -0.157 0.000 1.305 307 A CB -0.461 18.633 19.000 0.156 0.000 1.160 307 A HN 0.174 nan 8.150 nan 0.000 0.609 308 A N 2.203 124.968 122.820 -0.093 0.000 2.309 308 A HA 0.710 5.029 4.320 -0.001 0.000 0.298 308 A C -2.627 174.921 177.584 -0.061 0.000 1.165 308 A CA -1.568 50.442 52.037 -0.045 0.000 0.821 308 A CB 0.141 19.146 19.000 0.008 0.000 1.102 308 A HN 0.437 nan 8.150 nan 0.000 0.500 309 P HA 0.363 nan 4.420 nan 0.000 0.272 309 P C -0.094 177.190 177.300 -0.027 0.000 1.223 309 P CA 0.096 63.137 63.100 -0.098 0.000 0.784 309 P CB 1.018 32.665 31.700 -0.088 0.000 0.923 310 T N -2.660 111.854 114.554 -0.067 0.000 2.896 310 T HA 0.288 4.637 4.350 -0.001 0.000 0.297 310 T C 0.927 175.610 174.700 -0.028 0.000 1.108 310 T CA -0.745 61.339 62.100 -0.027 0.000 1.004 310 T CB 0.621 69.430 68.868 -0.098 0.000 1.159 310 T HN -0.043 nan 8.240 nan 0.000 0.499 311 V N 1.613 121.518 119.914 -0.014 0.000 2.282 311 V HA -0.208 3.911 4.120 -0.001 0.000 0.249 311 V C 2.857 178.813 176.094 -0.230 0.000 1.057 311 V CA 2.595 64.873 62.300 -0.037 0.000 1.032 311 V CB -1.266 30.576 31.823 0.032 0.000 0.645 311 V HN 1.028 nan 8.190 nan 0.000 0.447 312 N N 0.022 118.383 118.700 -0.565 0.000 2.091 312 N HA -0.257 4.483 4.740 -0.001 0.000 0.193 312 N C 1.892 177.199 175.510 -0.338 0.000 1.021 312 N CA 2.053 54.810 53.050 -0.489 0.000 0.862 312 N CB -0.205 37.886 38.487 -0.660 0.000 1.018 312 N HN 0.602 nan 8.380 nan 0.000 0.429 313 Q N -1.526 118.078 119.800 -0.326 0.000 2.046 313 Q HA -0.059 4.281 4.340 -0.001 0.000 0.200 313 Q C 1.730 177.449 176.000 -0.469 0.000 0.975 313 Q CA 1.513 57.096 55.803 -0.365 0.000 0.836 313 Q CB -0.156 28.329 28.738 -0.420 0.000 0.896 313 Q HN 0.423 nan 8.270 nan 0.000 0.428 314 F N 0.345 120.043 119.950 -0.420 0.000 2.146 314 F HA -0.162 4.364 4.527 -0.001 0.000 0.298 314 F C 2.006 177.208 175.800 -0.996 0.000 1.096 314 F CA 0.838 58.425 58.000 -0.689 0.000 1.275 314 F CB -0.302 38.274 39.000 -0.705 0.000 1.008 314 F HN 0.032 nan 8.300 nan 0.000 0.480 315 L N -0.451 120.426 121.223 -0.576 0.000 1.997 315 L HA -0.320 4.020 4.340 -0.001 0.000 0.216 315 L C 2.446 178.635 176.870 -1.135 0.000 1.074 315 L CA 2.002 56.389 54.840 -0.755 0.000 0.763 315 L CB -1.266 40.471 42.059 -0.537 0.000 0.890 315 L HN 0.164 nan 8.230 nan 0.000 0.434 316 T N -1.014 113.088 114.554 -0.752 0.000 2.653 316 T HA -0.268 4.081 4.350 -0.001 0.000 0.268 316 T C 1.861 176.434 174.700 -0.212 0.000 1.035 316 T CA 1.476 63.321 62.100 -0.426 0.000 1.154 316 T CB -0.243 68.504 68.868 -0.202 0.000 0.862 316 T HN 0.350 nan 8.240 nan 0.000 0.441 317 Q N 0.083 119.765 119.800 -0.197 0.000 2.050 317 Q HA -0.078 4.261 4.340 -0.001 0.000 0.202 317 Q C 2.260 178.334 176.000 0.123 0.000 0.980 317 Q CA 1.393 57.221 55.803 0.042 0.000 0.840 317 Q CB -0.676 28.094 28.738 0.054 0.000 0.898 317 Q HN 0.619 nan 8.270 nan 0.000 0.424 318 Y N -0.168 120.043 120.300 -0.148 0.000 2.256 318 Y HA -0.159 4.390 4.550 -0.001 0.000 0.288 318 Y C 2.175 177.990 175.900 -0.141 0.000 1.155 318 Y CA 0.040 57.976 58.100 -0.273 0.000 1.203 318 Y CB -0.887 37.359 38.460 -0.357 0.000 0.980 318 Y HN 0.035 nan 8.280 nan 0.000 0.530 319 F N -0.258 119.690 119.950 -0.004 0.000 2.216 319 F HA -0.127 4.400 4.527 -0.001 0.000 0.300 319 F C 2.017 177.892 175.800 0.125 0.000 1.085 319 F CA 0.400 58.422 58.000 0.037 0.000 1.326 319 F CB -1.405 37.657 39.000 0.102 0.000 1.027 319 F HN 0.038 nan 8.300 nan 0.000 0.497 320 L N -0.716 120.732 121.223 0.375 0.000 2.642 320 L HA -0.167 4.172 4.340 -0.001 0.000 0.236 320 L C 0.642 177.698 176.870 0.309 0.000 1.169 320 L CA 0.968 55.991 54.840 0.305 0.000 0.851 320 L CB -0.868 41.331 42.059 0.233 0.000 0.968 320 L HN 0.269 nan 8.230 nan 0.000 0.453 321 H N -0.318 118.804 119.070 0.086 0.000 2.505 321 H HA 0.335 4.890 4.556 -0.001 0.000 0.260 321 H C -0.143 175.239 175.328 0.090 0.000 1.232 321 H CA -0.193 55.881 56.048 0.044 0.000 0.991 321 H CB 0.697 30.447 29.762 -0.021 0.000 1.729 321 H HN 0.311 nan 8.280 nan 0.000 0.561 322 Q N 2.318 122.248 119.800 0.216 0.000 2.353 322 Q HA 0.169 4.508 4.340 -0.001 0.000 0.268 322 Q C -0.910 175.162 176.000 0.120 0.000 1.045 322 Q CA -0.843 55.094 55.803 0.223 0.000 0.811 322 Q CB 2.642 31.563 28.738 0.305 0.000 1.305 322 Q HN 0.462 nan 8.270 nan 0.000 0.447 323 Q N 3.547 123.402 119.800 0.093 0.000 2.275 323 Q HA 0.518 4.857 4.340 -0.001 0.000 0.266 323 Q C -2.627 173.397 176.000 0.039 0.000 1.002 323 Q CA -1.595 54.238 55.803 0.051 0.000 0.761 323 Q CB 1.584 30.339 28.738 0.027 0.000 1.255 323 Q HN 0.431 nan 8.270 nan 0.000 0.446 324 P HA 0.501 nan 4.420 nan 0.000 0.293 324 P C -0.884 176.438 177.300 0.038 0.000 1.304 324 P CA -0.677 62.438 63.100 0.026 0.000 0.767 324 P CB 0.310 32.016 31.700 0.010 0.000 1.247 325 A N 1.254 124.093 122.820 0.032 0.000 2.491 325 A HA 0.223 4.542 4.320 -0.001 0.000 0.261 325 A C 0.228 177.815 177.584 0.005 0.000 1.101 325 A CA 0.015 52.069 52.037 0.029 0.000 0.772 325 A CB -1.050 17.967 19.000 0.028 0.000 1.043 325 A HN 0.520 nan 8.150 nan 0.000 0.501 326 N N 2.180 120.877 118.700 -0.004 0.000 2.573 326 N HA 0.173 4.912 4.740 -0.001 0.000 0.262 326 N C 0.494 175.984 175.510 -0.033 0.000 1.029 326 N CA -0.330 52.707 53.050 -0.023 0.000 0.882 326 N CB 1.091 39.568 38.487 -0.017 0.000 1.204 326 N HN 0.631 nan 8.380 nan 0.000 0.519 327 C N 2.242 121.525 119.300 -0.028 0.000 2.562 327 C HA 0.260 4.719 4.460 -0.001 0.000 0.266 327 C C 1.814 176.907 174.990 0.172 0.000 1.382 327 C CA -0.314 58.734 59.018 0.051 0.000 1.742 327 C CB -0.506 27.314 27.740 0.135 0.000 1.812 327 C HN 0.587 nan 8.230 nan 0.000 0.559 328 K N 1.339 121.784 120.400 0.076 0.000 2.155 328 K HA 0.008 4.327 4.320 -0.001 0.000 0.203 328 K C 1.984 178.645 176.600 0.102 0.000 1.052 328 K CA 0.992 57.358 56.287 0.133 0.000 0.948 328 K CB -0.024 32.501 32.500 0.041 0.000 0.728 328 K HN 0.497 nan 8.250 nan 0.000 0.448 329 V N 1.410 121.344 119.914 0.034 0.000 2.488 329 V HA -0.169 3.950 4.120 -0.001 0.000 0.246 329 V C 1.901 178.017 176.094 0.036 0.000 1.046 329 V CA 1.537 63.841 62.300 0.007 0.000 1.053 329 V CB -0.302 31.487 31.823 -0.057 0.000 0.679 329 V HN 0.295 nan 8.190 nan 0.000 0.458 330 E N 0.316 120.469 120.200 -0.079 0.000 2.051 330 E HA -0.183 4.167 4.350 -0.001 0.000 0.192 330 E C 2.442 179.162 176.600 0.200 0.000 0.991 330 E CA 1.694 57.947 56.400 -0.244 0.000 0.799 330 E CB -0.218 29.203 29.700 -0.465 0.000 0.748 330 E HN 0.476 nan 8.360 nan 0.000 0.449 331 S N 0.801 116.651 115.700 0.250 0.000 2.368 331 S HA -0.144 4.326 4.470 -0.001 0.000 0.225 331 S C 1.866 176.667 174.600 0.336 0.000 1.030 331 S CA 0.783 59.212 58.200 0.380 0.000 0.999 331 S CB -0.141 63.280 63.200 0.368 0.000 0.844 331 S HN 0.140 nan 8.310 nan 0.000 0.459 332 L N 1.497 122.858 121.223 0.229 0.000 2.179 332 L HA 0.257 4.597 4.340 -0.001 0.000 0.208 332 L C 2.205 179.170 176.870 0.158 0.000 1.096 332 L CA 1.398 56.339 54.840 0.169 0.000 0.779 332 L CB -0.916 41.209 42.059 0.109 0.000 0.922 332 L HN 0.210 nan 8.230 nan 0.000 0.443 333 A N -0.764 122.192 122.820 0.227 0.000 1.969 333 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 333 A C 2.161 179.881 177.584 0.227 0.000 1.169 333 A CA 1.745 53.949 52.037 0.278 0.000 0.635 333 A CB -0.448 18.891 19.000 0.564 0.000 0.810 333 A HN 0.421 nan 8.150 nan 0.000 0.445 334 M N -1.545 118.231 119.600 0.293 0.000 2.067 334 M HA -0.058 4.421 4.480 -0.001 0.000 0.260 334 M C 2.121 178.405 176.300 -0.027 0.000 1.069 334 M CA 1.316 56.754 55.300 0.229 0.000 1.117 334 M CB -1.496 31.347 32.600 0.406 0.000 1.334 334 M HN 0.552 nan 8.290 nan 0.000 0.407 335 F N 1.511 121.204 119.950 -0.428 0.000 2.091 335 F HA -0.246 4.280 4.527 -0.001 0.000 0.299 335 F C 2.055 177.534 175.800 -0.535 0.000 1.103 335 F CA 1.716 59.134 58.000 -0.971 0.000 1.228 335 F CB -0.655 37.801 39.000 -0.907 0.000 0.984 335 F HN 0.051 nan 8.300 nan 0.000 0.477 336 L N -0.172 120.726 121.223 -0.542 0.000 2.093 336 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 336 L C 2.841 179.441 176.870 -0.449 0.000 1.085 336 L CA 1.253 55.726 54.840 -0.611 0.000 0.755 336 L CB -1.600 40.230 42.059 -0.383 0.000 0.904 336 L HN 0.345 nan 8.230 nan 0.000 0.435 337 G N -0.459 108.192 108.800 -0.248 0.000 2.422 337 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.218 337 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.218 337 G C 1.438 176.252 174.900 -0.143 0.000 1.146 337 G CA 0.450 45.467 45.100 -0.140 0.000 0.769 337 G HN 0.405 nan 8.290 nan 0.000 0.547 338 E N 0.148 120.230 120.200 -0.197 0.000 2.077 338 E HA -0.044 4.305 4.350 -0.001 0.000 0.193 338 E C 2.559 178.956 176.600 -0.338 0.000 0.989 338 E CA 0.453 56.708 56.400 -0.242 0.000 0.800 338 E CB -0.223 29.375 29.700 -0.170 0.000 0.746 338 E HN 0.394 nan 8.360 nan 0.000 0.452 339 L N 1.252 122.180 121.223 -0.492 0.000 2.129 339 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 339 L C 2.701 179.359 176.870 -0.354 0.000 1.087 339 L CA 1.397 55.965 54.840 -0.454 0.000 0.757 339 L CB -0.598 41.122 42.059 -0.565 0.000 0.896 339 L HN 0.199 nan 8.230 nan 0.000 0.434 340 S N -0.447 114.980 115.700 -0.455 0.000 2.461 340 S HA -0.049 4.420 4.470 -0.001 0.000 0.228 340 S C 1.879 176.356 174.600 -0.205 0.000 1.005 340 S CA 0.351 58.177 58.200 -0.625 0.000 0.942 340 S CB -0.421 62.240 63.200 -0.898 0.000 0.776 340 S HN 0.384 nan 8.310 nan 0.000 0.514 341 L N 0.888 121.998 121.223 -0.189 0.000 2.079 341 L HA -0.066 4.274 4.340 -0.001 0.000 0.210 341 L C 2.540 179.389 176.870 -0.035 0.000 1.081 341 L CA 1.031 55.798 54.840 -0.121 0.000 0.752 341 L CB -0.666 41.258 42.059 -0.226 0.000 0.896 341 L HN 0.322 nan 8.230 nan 0.000 0.433 342 I N -0.489 120.053 120.570 -0.048 0.000 2.226 342 I HA -0.166 4.004 4.170 -0.001 0.000 0.245 342 I C 0.297 176.468 176.117 0.090 0.000 1.100 342 I CA 1.297 62.596 61.300 -0.001 0.000 1.374 342 I CB -0.615 37.326 38.000 -0.097 0.000 1.057 342 I HN 0.240 nan 8.210 nan 0.000 0.413 343 D N 0.985 121.483 120.400 0.163 0.000 2.441 343 D HA 0.368 5.007 4.640 -0.001 0.000 0.231 343 D C 0.952 177.346 176.300 0.158 0.000 1.073 343 D CA -0.035 54.073 54.000 0.180 0.000 0.850 343 D CB 2.131 43.057 40.800 0.210 0.000 1.062 343 D HN 0.003 nan 8.370 nan 0.000 0.524 344 A N 2.637 125.497 122.820 0.066 0.000 1.898 344 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 344 A C 0.935 178.479 177.584 -0.065 0.000 1.181 344 A CA 0.998 53.044 52.037 0.015 0.000 0.620 344 A CB -0.065 18.907 19.000 -0.046 0.000 0.819 344 A HN 0.476 nan 8.150 nan 0.000 0.442 345 D N -1.011 119.331 120.400 -0.097 0.000 2.317 345 D HA 0.401 5.040 4.640 -0.001 0.000 0.234 345 D C -1.772 174.395 176.300 -0.221 0.000 1.112 345 D CA -1.928 51.975 54.000 -0.161 0.000 0.840 345 D CB 1.453 42.172 40.800 -0.135 0.000 1.078 345 D HN 0.060 nan 8.370 nan 0.000 0.486 346 P HA 0.021 nan 4.420 nan 0.000 0.259 346 P C 0.541 177.600 177.300 -0.401 0.000 1.233 346 P CA 0.168 63.019 63.100 -0.416 0.000 0.827 346 P CB 0.168 31.615 31.700 -0.421 0.000 1.154 347 Y N -0.207 120.093 120.300 0.000 0.000 2.497 347 Y HA -0.034 4.515 4.550 -0.001 0.000 0.292 347 Y C 2.141 178.033 175.900 -0.014 0.000 1.137 347 Y CA 0.292 58.438 58.100 0.076 0.000 1.285 347 Y CB -1.280 37.242 38.460 0.104 0.000 0.991 347 Y HN -0.138 nan 8.280 nan 0.000 0.556 348 L N 0.924 122.166 121.223 0.032 0.000 2.261 348 L HA -0.195 4.144 4.340 -0.001 0.000 0.216 348 L C 2.014 178.826 176.870 -0.095 0.000 1.114 348 L CA 1.669 56.506 54.840 -0.004 0.000 0.777 348 L CB -0.562 41.478 42.059 -0.033 0.000 0.910 348 L HN 0.293 nan 8.230 nan 0.000 0.440 349 K N -2.706 117.520 120.400 -0.289 0.000 2.410 349 K HA 0.048 4.367 4.320 -0.001 0.000 0.200 349 K C -0.705 175.627 176.600 -0.447 0.000 1.023 349 K CA -0.195 55.867 56.287 -0.374 0.000 1.149 349 K CB 0.056 32.301 32.500 -0.424 0.000 0.859 349 K HN 0.018 nan 8.250 nan 0.000 0.514 350 Y N 1.276 121.586 120.300 0.018 0.000 2.409 350 Y HA 0.373 4.922 4.550 -0.001 0.000 0.339 350 Y C 0.336 176.234 175.900 -0.003 0.000 1.033 350 Y CA -1.689 56.410 58.100 -0.003 0.000 1.094 350 Y CB 1.137 39.609 38.460 0.021 0.000 1.210 350 Y HN -0.157 nan 8.280 nan 0.000 0.456 351 L N 4.873 126.177 121.223 0.135 0.000 2.452 351 L HA 0.164 4.504 4.340 -0.001 0.000 0.267 351 L C -1.194 175.695 176.870 0.031 0.000 1.188 351 L CA -1.566 53.311 54.840 0.061 0.000 0.821 351 L CB 0.502 42.573 42.059 0.021 0.000 1.102 351 L HN 0.472 nan 8.230 nan 0.000 0.470 352 P HA -0.169 nan 4.420 nan 0.000 0.219 352 P C 1.350 178.563 177.300 -0.145 0.000 1.146 352 P CA 1.349 64.469 63.100 0.032 0.000 0.808 352 P CB 0.059 31.853 31.700 0.156 0.000 0.779 353 S N -1.097 114.326 115.700 -0.461 0.000 2.406 353 S HA -0.064 4.405 4.470 -0.001 0.000 0.228 353 S C 2.028 176.544 174.600 -0.141 0.000 1.020 353 S CA 0.982 58.697 58.200 -0.807 0.000 0.965 353 S CB -1.615 60.962 63.200 -1.038 0.000 0.798 353 S HN -0.014 nan 8.310 nan 0.000 0.488 354 V N 2.407 122.221 119.914 -0.166 0.000 2.323 354 V HA -0.054 4.065 4.120 -0.001 0.000 0.244 354 V C 2.454 178.408 176.094 -0.234 0.000 1.041 354 V CA 1.604 63.728 62.300 -0.294 0.000 1.025 354 V CB -0.763 30.865 31.823 -0.325 0.000 0.656 354 V HN 0.478 nan 8.190 nan 0.000 0.451 355 I N 0.735 121.223 120.570 -0.138 0.000 2.286 355 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 355 I C 2.677 178.754 176.117 -0.067 0.000 1.115 355 I CA 1.488 62.714 61.300 -0.123 0.000 1.392 355 I CB -0.642 37.323 38.000 -0.058 0.000 1.065 355 I HN 0.288 nan 8.210 nan 0.000 0.418 356 A N 1.165 123.986 122.820 0.002 0.000 1.902 356 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 356 A C 2.464 180.237 177.584 0.315 0.000 1.181 356 A CA 1.816 53.925 52.037 0.121 0.000 0.623 356 A CB -1.411 17.610 19.000 0.034 0.000 0.818 356 A HN 0.446 nan 8.150 nan 0.000 0.443 357 G N -0.271 108.686 108.800 0.262 0.000 2.459 357 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.217 357 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.217 357 G C 1.793 176.530 174.900 -0.271 0.000 1.183 357 G CA 1.706 46.718 45.100 -0.146 0.000 0.776 357 G HN 0.865 nan 8.290 nan 0.000 0.552 358 A N 0.971 123.638 122.820 -0.255 0.000 1.940 358 A HA 0.210 4.529 4.320 -0.001 0.000 0.219 358 A C 2.753 180.326 177.584 -0.019 0.000 1.176 358 A CA 2.408 54.330 52.037 -0.192 0.000 0.631 358 A CB -0.653 18.206 19.000 -0.236 0.000 0.814 358 A HN 0.882 nan 8.150 nan 0.000 0.446 359 A N -1.927 120.919 122.820 0.043 0.000 2.016 359 A HA 0.157 4.477 4.320 -0.001 0.000 0.217 359 A C 1.928 179.649 177.584 0.228 0.000 1.162 359 A CA 1.290 53.378 52.037 0.086 0.000 0.662 359 A CB -0.501 18.535 19.000 0.061 0.000 0.812 359 A HN 0.598 nan 8.150 nan 0.000 0.450 360 F N -0.109 119.970 119.950 0.216 0.000 2.149 360 F HA 0.006 4.532 4.527 -0.001 0.000 0.294 360 F C 2.134 178.129 175.800 0.326 0.000 1.095 360 F CA 1.707 59.925 58.000 0.364 0.000 1.276 360 F CB -0.680 38.670 39.000 0.584 0.000 1.023 360 F HN 0.448 nan 8.300 nan 0.000 0.480 361 H N 0.098 119.287 119.070 0.198 0.000 2.265 361 H HA -0.238 4.318 4.556 -0.001 0.000 0.293 361 H C 2.176 177.526 175.328 0.035 0.000 1.089 361 H CA 2.684 58.785 56.048 0.089 0.000 1.244 361 H CB -0.790 28.969 29.762 -0.006 0.000 1.355 361 H HN 0.276 nan 8.280 nan 0.000 0.485 362 L N 0.447 121.673 121.223 0.005 0.000 2.043 362 L HA -0.147 4.193 4.340 -0.001 0.000 0.212 362 L C 2.470 179.353 176.870 0.022 0.000 1.075 362 L CA 2.201 57.054 54.840 0.020 0.000 0.752 362 L CB -1.457 40.647 42.059 0.075 0.000 0.891 362 L HN 0.484 nan 8.230 nan 0.000 0.432 363 A N -1.299 121.511 122.820 -0.017 0.000 1.929 363 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 363 A C 2.213 179.739 177.584 -0.096 0.000 1.176 363 A CA 1.582 53.607 52.037 -0.021 0.000 0.628 363 A CB -0.790 18.224 19.000 0.023 0.000 0.816 363 A HN 0.452 nan 8.150 nan 0.000 0.444 364 L N -1.653 119.430 121.223 -0.234 0.000 2.005 364 L HA -0.113 4.227 4.340 -0.001 0.000 0.207 364 L C 2.316 179.100 176.870 -0.144 0.000 1.072 364 L CA 2.316 56.997 54.840 -0.264 0.000 0.744 364 L CB -0.917 40.884 42.059 -0.430 0.000 0.895 364 L HN 0.506 nan 8.230 nan 0.000 0.433 365 Y N 0.227 120.341 120.300 -0.310 0.000 2.139 365 Y HA -0.319 4.230 4.550 -0.001 0.000 0.282 365 Y C 2.371 178.195 175.900 -0.126 0.000 1.179 365 Y CA 2.467 60.411 58.100 -0.261 0.000 1.161 365 Y CB -0.851 37.352 38.460 -0.429 0.000 0.970 365 Y HN 0.263 nan 8.280 nan 0.000 0.511 366 T N -0.861 113.594 114.554 -0.164 0.000 2.857 366 T HA -0.108 4.241 4.350 -0.001 0.000 0.266 366 T C 2.002 176.625 174.700 -0.129 0.000 1.048 366 T CA 1.566 63.578 62.100 -0.147 0.000 1.139 366 T CB -0.532 68.392 68.868 0.093 0.000 0.874 366 T HN 0.203 nan 8.240 nan 0.000 0.455 367 V N 1.619 121.478 119.914 -0.090 0.000 2.649 367 V HA -0.006 4.114 4.120 -0.001 0.000 0.248 367 V C 2.556 178.597 176.094 -0.088 0.000 1.054 367 V CA 1.821 64.081 62.300 -0.066 0.000 1.073 367 V CB -0.329 31.470 31.823 -0.040 0.000 0.699 367 V HN 0.735 nan 8.190 nan 0.000 0.463 368 T N -5.153 109.334 114.554 -0.112 0.000 2.993 368 T HA 0.357 4.706 4.350 -0.001 0.000 0.260 368 T C 1.492 176.133 174.700 -0.098 0.000 0.939 368 T CA 1.058 63.106 62.100 -0.086 0.000 0.886 368 T CB 1.069 69.903 68.868 -0.058 0.000 1.209 368 T HN 0.866 nan 8.240 nan 0.000 0.518 369 G N 1.522 110.223 108.800 -0.165 0.000 2.179 369 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.260 369 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.260 369 G C 0.115 175.034 174.900 0.031 0.000 0.977 369 G CA 0.226 45.237 45.100 -0.147 0.000 0.641 369 G HN 0.676 nan 8.290 nan 0.000 0.533 370 Q N 0.039 119.850 119.800 0.017 0.000 2.500 370 Q HA 0.578 4.918 4.340 -0.001 0.000 0.215 370 Q C 0.124 176.189 176.000 0.109 0.000 1.062 370 Q CA 0.519 56.357 55.803 0.058 0.000 0.996 370 Q CB 1.283 30.029 28.738 0.014 0.000 1.239 370 Q HN 0.323 nan 8.270 nan 0.000 0.578 371 S N -0.532 115.256 115.700 0.146 0.000 2.548 371 S HA 0.218 4.687 4.470 -0.001 0.000 0.286 371 S C -1.229 173.595 174.600 0.373 0.000 1.098 371 S CA -0.712 57.658 58.200 0.283 0.000 0.930 371 S CB 0.659 64.028 63.200 0.280 0.000 1.070 371 S HN 0.623 nan 8.310 nan 0.000 0.480 372 W N 5.707 127.256 121.300 0.416 0.000 2.625 372 W HA -0.022 4.637 4.660 -0.001 0.000 0.394 372 W C -2.537 174.089 176.519 0.177 0.000 0.995 372 W CA -0.582 56.937 57.345 0.290 0.000 1.061 372 W CB -0.203 29.349 29.460 0.154 0.000 1.138 372 W HN 0.463 nan 8.180 nan 0.000 0.606 373 P HA -0.108 nan 4.420 nan 0.000 0.269 373 P C 0.592 177.712 177.300 -0.299 0.000 1.217 373 P CA 0.458 63.467 63.100 -0.153 0.000 0.783 373 P CB 0.701 32.360 31.700 -0.069 0.000 0.898 374 E N 1.063 121.176 120.200 -0.144 0.000 2.072 374 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 374 E C 1.850 178.361 176.600 -0.149 0.000 0.985 374 E CA 1.910 58.235 56.400 -0.124 0.000 0.801 374 E CB -0.564 29.104 29.700 -0.053 0.000 0.750 374 E HN 0.483 nan 8.360 nan 0.000 0.452 375 S N 0.090 115.721 115.700 -0.114 0.000 2.380 375 S HA -0.245 4.224 4.470 -0.001 0.000 0.229 375 S C 1.981 176.504 174.600 -0.128 0.000 1.043 375 S CA 1.508 59.675 58.200 -0.056 0.000 1.038 375 S CB -0.601 62.620 63.200 0.035 0.000 0.872 375 S HN 0.282 nan 8.310 nan 0.000 0.456 376 L N 0.248 121.249 121.223 -0.371 0.000 2.209 376 L HA 0.204 4.543 4.340 -0.001 0.000 0.207 376 L C 2.471 179.050 176.870 -0.485 0.000 1.094 376 L CA 0.536 54.996 54.840 -0.633 0.000 0.790 376 L CB -0.431 40.869 42.059 -1.265 0.000 0.932 376 L HN 0.259 nan 8.230 nan 0.000 0.447 377 I N -0.314 120.008 120.570 -0.414 0.000 2.179 377 I HA -0.304 3.865 4.170 -0.001 0.000 0.242 377 I C 2.747 178.826 176.117 -0.065 0.000 1.088 377 I CA 1.344 62.592 61.300 -0.088 0.000 1.357 377 I CB -0.229 37.757 38.000 -0.022 0.000 1.051 377 I HN 0.141 nan 8.210 nan 0.000 0.409 378 R N 0.555 120.998 120.500 -0.095 0.000 2.073 378 R HA -0.186 4.153 4.340 -0.001 0.000 0.234 378 R C 2.431 178.674 176.300 -0.096 0.000 1.134 378 R CA 1.425 57.484 56.100 -0.068 0.000 0.952 378 R CB -0.192 30.077 30.300 -0.052 0.000 0.850 378 R HN 0.202 nan 8.270 nan 0.000 0.433 379 K N -0.213 120.098 120.400 -0.147 0.000 2.025 379 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 379 K C 1.778 178.206 176.600 -0.287 0.000 1.049 379 K CA 1.991 58.144 56.287 -0.224 0.000 0.933 379 K CB 0.013 32.332 32.500 -0.302 0.000 0.714 379 K HN 0.346 nan 8.250 nan 0.000 0.438 380 T N -3.625 110.782 114.554 -0.246 0.000 3.051 380 T HA 0.148 4.497 4.350 -0.001 0.000 0.255 380 T C 1.212 175.678 174.700 -0.390 0.000 1.085 380 T CA 0.646 62.569 62.100 -0.296 0.000 1.109 380 T CB 0.209 68.934 68.868 -0.240 0.000 0.921 380 T HN 0.343 nan 8.240 nan 0.000 0.488 381 G N 1.220 109.921 108.800 -0.164 0.000 2.221 381 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.265 381 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.265 381 G C -0.444 174.506 174.900 0.082 0.000 1.041 381 G CA 0.070 45.137 45.100 -0.055 0.000 0.807 381 G HN 0.579 nan 8.290 nan 0.000 0.502 382 Y N 1.210 121.598 120.300 0.147 0.000 2.402 382 Y HA 0.531 5.080 4.550 -0.001 0.000 0.332 382 Y C 1.177 177.222 175.900 0.242 0.000 0.960 382 Y CA -1.167 57.020 58.100 0.145 0.000 1.228 382 Y CB 0.815 39.346 38.460 0.119 0.000 1.120 382 Y HN 0.357 nan 8.280 nan 0.000 0.491 383 T N -0.271 114.445 114.554 0.270 0.000 2.898 383 T HA 0.081 4.430 4.350 -0.001 0.000 0.301 383 T C 1.319 176.063 174.700 0.074 0.000 1.049 383 T CA -0.659 61.558 62.100 0.194 0.000 1.095 383 T CB 0.888 69.814 68.868 0.098 0.000 0.976 383 T HN 0.515 nan 8.240 nan 0.000 0.539 384 L N 0.993 122.270 121.223 0.091 0.000 2.197 384 L HA -0.083 4.256 4.340 -0.001 0.000 0.215 384 L C 2.447 179.197 176.870 -0.200 0.000 1.095 384 L CA 2.091 56.835 54.840 -0.159 0.000 0.764 384 L CB -1.220 40.775 42.059 -0.107 0.000 0.897 384 L HN 0.978 nan 8.230 nan 0.000 0.436 385 E N -1.022 119.120 120.200 -0.097 0.000 2.107 385 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 385 E C 2.265 178.797 176.600 -0.112 0.000 0.982 385 E CA 1.167 57.513 56.400 -0.091 0.000 0.809 385 E CB -0.191 29.485 29.700 -0.039 0.000 0.756 385 E HN 0.613 nan 8.360 nan 0.000 0.459 386 S N -0.367 115.269 115.700 -0.107 0.000 2.522 386 S HA -0.005 4.464 4.470 -0.001 0.000 0.227 386 S C 1.750 176.190 174.600 -0.265 0.000 0.986 386 S CA 0.352 58.467 58.200 -0.141 0.000 0.929 386 S CB -0.286 62.864 63.200 -0.084 0.000 0.769 386 S HN 0.319 nan 8.310 nan 0.000 0.529 387 L N 0.568 121.590 121.223 -0.335 0.000 2.492 387 L HA 0.177 4.517 4.340 -0.001 0.000 0.223 387 L C 2.647 179.319 176.870 -0.330 0.000 1.132 387 L CA 0.502 55.085 54.840 -0.428 0.000 0.850 387 L CB -0.334 41.384 42.059 -0.568 0.000 0.966 387 L HN 0.341 nan 8.230 nan 0.000 0.454 388 K N 1.139 121.395 120.400 -0.240 0.000 2.002 388 K HA -0.161 4.158 4.320 -0.001 0.000 0.209 388 K C -0.448 176.070 176.600 -0.138 0.000 1.048 388 K CA 1.441 57.622 56.287 -0.177 0.000 0.930 388 K CB -0.709 31.715 32.500 -0.127 0.000 0.714 388 K HN 0.153 nan 8.250 nan 0.000 0.438 389 P HA -0.169 nan 4.420 nan 0.000 0.216 389 P C 1.525 178.764 177.300 -0.101 0.000 1.150 389 P CA 1.064 64.136 63.100 -0.048 0.000 0.843 389 P CB -0.036 31.680 31.700 0.028 0.000 0.787 390 C N -1.547 117.544 119.300 -0.348 0.000 2.492 390 C HA 0.091 4.550 4.460 -0.001 0.000 0.279 390 C C 2.433 177.274 174.990 -0.248 0.000 1.335 390 C CA -0.002 58.644 59.018 -0.621 0.000 1.734 390 C CB -1.915 25.154 27.740 -1.119 0.000 2.027 390 C HN 0.090 nan 8.230 nan 0.000 0.496 391 L N 1.040 122.135 121.223 -0.214 0.000 2.131 391 L HA -0.048 4.291 4.340 -0.001 0.000 0.210 391 L C 2.283 179.155 176.870 0.003 0.000 1.092 391 L CA 2.075 56.853 54.840 -0.103 0.000 0.759 391 L CB -0.764 41.202 42.059 -0.154 0.000 0.903 391 L HN 0.341 nan 8.230 nan 0.000 0.435 392 M N -0.995 118.604 119.600 -0.002 0.000 2.117 392 M HA -0.204 4.276 4.480 -0.001 0.000 0.262 392 M C 1.827 178.198 176.300 0.118 0.000 1.065 392 M CA 1.847 57.190 55.300 0.071 0.000 1.114 392 M CB -0.424 32.199 32.600 0.038 0.000 1.361 392 M HN 0.222 nan 8.290 nan 0.000 0.408 393 D N 0.130 120.590 120.400 0.100 0.000 2.117 393 D HA -0.126 4.513 4.640 -0.001 0.000 0.198 393 D C 1.885 178.331 176.300 0.243 0.000 0.982 393 D CA 1.208 55.286 54.000 0.130 0.000 0.828 393 D CB -0.225 40.638 40.800 0.104 0.000 0.967 393 D HN 0.212 nan 8.370 nan 0.000 0.464 394 L N 0.414 121.797 121.223 0.266 0.000 2.201 394 L HA -0.115 4.224 4.340 -0.001 0.000 0.212 394 L C 2.188 179.221 176.870 0.273 0.000 1.105 394 L CA 1.467 56.452 54.840 0.240 0.000 0.775 394 L CB -0.447 41.662 42.059 0.085 0.000 0.913 394 L HN 0.174 nan 8.230 nan 0.000 0.440 395 H N -1.679 117.480 119.070 0.149 0.000 2.293 395 H HA -0.202 4.353 4.556 -0.001 0.000 0.300 395 H C 2.129 177.553 175.328 0.159 0.000 1.082 395 H CA 1.367 57.520 56.048 0.175 0.000 1.308 395 H CB 0.448 30.281 29.762 0.118 0.000 1.375 395 H HN 0.271 nan 8.280 nan 0.000 0.495 396 Q N 0.116 119.975 119.800 0.099 0.000 2.029 396 Q HA -0.149 4.190 4.340 -0.001 0.000 0.209 396 Q C 2.441 178.497 176.000 0.094 0.000 0.999 396 Q CA 2.532 58.350 55.803 0.025 0.000 0.857 396 Q CB -0.908 27.854 28.738 0.041 0.000 0.926 396 Q HN 0.456 nan 8.270 nan 0.000 0.415 397 T N 0.019 114.677 114.554 0.173 0.000 2.653 397 T HA -0.220 4.129 4.350 -0.001 0.000 0.268 397 T C 1.424 176.253 174.700 0.215 0.000 1.035 397 T CA 1.650 63.867 62.100 0.196 0.000 1.154 397 T CB -0.604 68.413 68.868 0.247 0.000 0.862 397 T HN 0.304 nan 8.240 nan 0.000 0.441 398 Y N 1.718 122.062 120.300 0.073 0.000 2.145 398 Y HA -0.028 4.522 4.550 -0.001 0.000 0.286 398 Y C 2.094 178.047 175.900 0.088 0.000 1.145 398 Y CA 0.671 58.824 58.100 0.089 0.000 1.148 398 Y CB -0.940 37.609 38.460 0.148 0.000 0.981 398 Y HN 0.177 nan 8.280 nan 0.000 0.507 399 L N -0.232 121.035 121.223 0.073 0.000 2.046 399 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 399 L C 2.161 179.034 176.870 0.005 0.000 1.077 399 L CA 1.781 56.576 54.840 -0.075 0.000 0.747 399 L CB -0.404 41.553 42.059 -0.170 0.000 0.896 399 L HN -0.032 nan 8.230 nan 0.000 0.432 400 K N -0.285 120.149 120.400 0.057 0.000 2.459 400 K HA 0.077 4.396 4.320 -0.001 0.000 0.193 400 K C 1.976 178.653 176.600 0.129 0.000 1.030 400 K CA 0.622 56.955 56.287 0.077 0.000 1.026 400 K CB -0.073 32.476 32.500 0.082 0.000 0.809 400 K HN 0.226 nan 8.250 nan 0.000 0.504 401 A N 1.895 124.814 122.820 0.164 0.000 1.917 401 A HA -0.111 4.209 4.320 -0.001 0.000 0.219 401 A C -0.595 177.095 177.584 0.177 0.000 1.182 401 A CA 1.307 53.460 52.037 0.193 0.000 0.633 401 A CB -1.347 17.814 19.000 0.267 0.000 0.819 401 A HN 0.179 nan 8.150 nan 0.000 0.448 402 P HA -0.061 nan 4.420 nan 0.000 0.226 402 P C 0.996 178.360 177.300 0.107 0.000 1.153 402 P CA 0.933 64.103 63.100 0.117 0.000 0.777 402 P CB 0.087 31.837 31.700 0.083 0.000 0.794 403 Q N -2.174 117.690 119.800 0.107 0.000 2.424 403 Q HA 0.025 4.364 4.340 -0.001 0.000 0.204 403 Q C 0.437 176.500 176.000 0.105 0.000 0.933 403 Q CA 0.233 56.086 55.803 0.083 0.000 0.929 403 Q CB -1.008 27.760 28.738 0.051 0.000 1.037 403 Q HN 0.445 nan 8.270 nan 0.000 0.511 404 H N -0.915 118.186 119.070 0.051 0.000 2.732 404 H HA 0.258 4.813 4.556 -0.001 0.000 0.351 404 H C 1.204 176.559 175.328 0.046 0.000 1.090 404 H CA 0.301 56.378 56.048 0.048 0.000 1.431 404 H CB 1.139 30.935 29.762 0.056 0.000 1.447 404 H HN 0.170 nan 8.280 nan 0.000 0.582 405 A N 3.738 126.542 122.820 -0.026 0.000 1.958 405 A HA -0.226 4.093 4.320 -0.001 0.000 0.221 405 A C 0.906 178.640 177.584 0.251 0.000 1.178 405 A CA 1.520 53.605 52.037 0.080 0.000 0.642 405 A CB -0.265 18.710 19.000 -0.042 0.000 0.816 405 A HN 0.772 nan 8.150 nan 0.000 0.453 406 Q N -1.102 119.035 119.800 0.561 0.000 2.256 406 Q HA 0.516 4.855 4.340 -0.001 0.000 0.257 406 Q C 0.145 176.226 176.000 0.135 0.000 0.936 406 Q CA -0.079 55.883 55.803 0.266 0.000 0.903 406 Q CB 1.513 30.358 28.738 0.178 0.000 1.263 406 Q HN 0.390 nan 8.270 nan 0.000 0.440 407 Q N 0.393 120.255 119.800 0.103 0.000 2.081 407 Q HA 0.186 4.525 4.340 -0.001 0.000 0.220 407 Q C 0.719 176.773 176.000 0.091 0.000 0.775 407 Q CA 0.054 55.915 55.803 0.097 0.000 0.983 407 Q CB 0.913 29.714 28.738 0.104 0.000 1.188 407 Q HN 0.566 nan 8.270 nan 0.000 0.458 408 S N 1.173 116.921 115.700 0.079 0.000 2.374 408 S HA -0.097 4.372 4.470 -0.001 0.000 0.227 408 S C 1.911 176.571 174.600 0.099 0.000 1.037 408 S CA 1.172 59.418 58.200 0.077 0.000 1.024 408 S CB -0.053 63.186 63.200 0.065 0.000 0.861 408 S HN 0.333 nan 8.310 nan 0.000 0.456 409 I N 0.941 121.573 120.570 0.103 0.000 2.163 409 I HA -0.177 3.992 4.170 -0.001 0.000 0.240 409 I C 2.612 178.921 176.117 0.320 0.000 1.081 409 I CA 1.155 62.566 61.300 0.186 0.000 1.353 409 I CB -0.353 37.685 38.000 0.063 0.000 1.054 409 I HN 0.158 nan 8.210 nan 0.000 0.407 410 R N 0.533 121.205 120.500 0.287 0.000 2.117 410 R HA -0.191 4.148 4.340 -0.001 0.000 0.243 410 R C 2.227 178.616 176.300 0.149 0.000 1.143 410 R CA 1.252 57.500 56.100 0.248 0.000 0.968 410 R CB -0.356 30.063 30.300 0.198 0.000 0.863 410 R HN 0.337 nan 8.270 nan 0.000 0.444 411 E N 0.835 121.112 120.200 0.128 0.000 2.085 411 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 411 E C 1.769 178.418 176.600 0.081 0.000 0.994 411 E CA 1.164 57.616 56.400 0.087 0.000 0.801 411 E CB -0.132 29.611 29.700 0.072 0.000 0.743 411 E HN 0.283 nan 8.360 nan 0.000 0.453 412 K N -0.409 120.056 120.400 0.108 0.000 2.057 412 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 412 K C 1.316 177.894 176.600 -0.037 0.000 1.049 412 K CA 1.046 57.360 56.287 0.045 0.000 0.931 412 K CB -0.111 32.422 32.500 0.054 0.000 0.714 412 K HN 0.111 nan 8.250 nan 0.000 0.440 413 Y N 0.745 120.993 120.300 -0.087 0.000 2.470 413 Y HA 0.114 4.664 4.550 -0.001 0.000 0.302 413 Y C 1.341 177.179 175.900 -0.103 0.000 1.194 413 Y CA 0.308 58.296 58.100 -0.188 0.000 1.271 413 Y CB 0.437 38.654 38.460 -0.406 0.000 1.092 413 Y HN -0.005 nan 8.280 nan 0.000 0.513 414 K N -0.120 120.311 120.400 0.051 0.000 2.361 414 K HA -0.028 4.291 4.320 -0.001 0.000 0.196 414 K C 0.683 177.311 176.600 0.046 0.000 1.039 414 K CA -0.043 56.264 56.287 0.035 0.000 1.001 414 K CB 0.119 32.637 32.500 0.030 0.000 0.795 414 K HN 0.245 nan 8.250 nan 0.000 0.495 415 N N 0.970 119.707 118.700 0.061 0.000 2.395 415 N HA -0.080 4.659 4.740 -0.001 0.000 0.246 415 N C 0.824 176.344 175.510 0.017 0.000 1.246 415 N CA 0.140 53.212 53.050 0.036 0.000 0.879 415 N CB 0.869 39.380 38.487 0.039 0.000 1.098 415 N HN 0.085 nan 8.380 nan 0.000 0.444 416 S N 2.433 118.124 115.700 -0.014 0.000 2.507 416 S HA -0.131 4.338 4.470 -0.001 0.000 0.235 416 S C 1.607 176.147 174.600 -0.100 0.000 0.988 416 S CA 0.670 58.863 58.200 -0.012 0.000 0.944 416 S CB 0.010 63.211 63.200 0.001 0.000 0.762 416 S HN 0.700 nan 8.310 nan 0.000 0.526 417 K N 0.443 120.719 120.400 -0.208 0.000 2.211 417 K HA -0.066 4.254 4.320 -0.001 0.000 0.203 417 K C 0.282 176.428 176.600 -0.756 0.000 1.050 417 K CA 1.033 57.052 56.287 -0.446 0.000 0.945 417 K CB -0.156 32.030 32.500 -0.522 0.000 0.732 417 K HN 0.526 nan 8.250 nan 0.000 0.451 418 Y N 0.285 120.397 120.300 -0.314 0.000 2.681 418 Y HA 0.182 4.732 4.550 -0.001 0.000 0.267 418 Y C -0.349 175.397 175.900 -0.256 0.000 1.166 418 Y CA -0.500 57.392 58.100 -0.347 0.000 1.209 418 Y CB 0.127 38.454 38.460 -0.221 0.000 1.161 418 Y HN 0.160 nan 8.280 nan 0.000 0.534 419 H N -1.464 117.649 119.070 0.071 0.000 2.971 419 H HA -0.218 4.337 4.556 -0.001 0.000 0.281 419 H C 1.760 177.123 175.328 0.057 0.000 1.131 419 H CA 0.815 56.893 56.048 0.050 0.000 1.166 419 H CB -1.714 28.077 29.762 0.048 0.000 1.311 419 H HN 0.607 nan 8.280 nan 0.000 0.349 420 G N -0.533 108.346 108.800 0.131 0.000 2.179 420 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.257 420 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.257 420 G C 1.296 176.221 174.900 0.041 0.000 1.010 420 G CA 1.480 46.626 45.100 0.077 0.000 0.736 420 G HN 1.051 nan 8.290 nan 0.000 0.513 421 V N -2.166 117.784 119.914 0.061 0.000 2.660 421 V HA -0.133 3.986 4.120 -0.001 0.000 0.257 421 V C 2.504 178.477 176.094 -0.201 0.000 1.088 421 V CA 2.797 65.090 62.300 -0.011 0.000 1.106 421 V CB -0.739 31.110 31.823 0.043 0.000 0.686 421 V HN 0.677 nan 8.190 nan 0.000 0.481 422 S N 0.020 115.513 115.700 -0.346 0.000 2.447 422 S HA 0.041 4.510 4.470 -0.001 0.000 0.233 422 S C 1.645 176.151 174.600 -0.156 0.000 1.006 422 S CA 1.474 59.355 58.200 -0.531 0.000 0.957 422 S CB -0.470 62.501 63.200 -0.382 0.000 0.773 422 S HN 0.701 nan 8.310 nan 0.000 0.507 423 L N 0.713 121.898 121.223 -0.064 0.000 2.375 423 L HA 0.208 4.547 4.340 -0.001 0.000 0.215 423 L C 0.028 176.912 176.870 0.022 0.000 1.108 423 L CA -0.265 54.573 54.840 -0.003 0.000 0.830 423 L CB -0.240 41.823 42.059 0.006 0.000 0.959 423 L HN 0.195 nan 8.230 nan 0.000 0.457 424 L N 1.308 122.553 121.223 0.038 0.000 2.483 424 L HA -0.023 4.316 4.340 -0.001 0.000 0.276 424 L C 0.367 177.278 176.870 0.068 0.000 1.213 424 L CA 0.303 55.180 54.840 0.062 0.000 0.843 424 L CB -0.219 41.896 42.059 0.094 0.000 1.107 424 L HN 0.232 nan 8.230 nan 0.000 0.487 425 N N 2.979 121.690 118.700 0.019 0.000 2.408 425 N HA 0.284 5.023 4.740 -0.001 0.000 0.257 425 N C -2.632 172.814 175.510 -0.108 0.000 1.064 425 N CA -1.582 51.442 53.050 -0.044 0.000 0.952 425 N CB 0.015 38.480 38.487 -0.036 0.000 1.093 425 N HN 0.327 nan 8.380 nan 0.000 0.490 426 P HA 0.177 nan 4.420 nan 0.000 0.267 426 P C -2.505 174.715 177.300 -0.133 0.000 1.200 426 P CA -0.699 62.105 63.100 -0.494 0.000 0.772 426 P CB -0.177 30.937 31.700 -0.976 0.000 0.855 427 P HA 0.140 nan 4.420 nan 0.000 0.279 427 P C 0.471 177.885 177.300 0.189 0.000 1.252 427 P CA -0.240 62.891 63.100 0.052 0.000 0.811 427 P CB 0.903 32.610 31.700 0.012 0.000 1.035 428 E N 0.038 120.320 120.200 0.138 0.000 2.478 428 E HA 0.030 4.379 4.350 -0.001 0.000 0.194 428 E C -0.113 176.635 176.600 0.246 0.000 1.045 428 E CA 0.165 56.655 56.400 0.150 0.000 0.868 428 E CB 0.241 29.979 29.700 0.063 0.000 0.885 428 E HN 0.381 nan 8.360 nan 0.000 0.505 429 T N -0.937 113.777 114.554 0.267 0.000 2.889 429 T HA 0.336 4.685 4.350 -0.001 0.000 0.315 429 T C 0.192 174.992 174.700 0.166 0.000 1.291 429 T CA -0.758 61.490 62.100 0.247 0.000 1.028 429 T CB 1.497 70.456 68.868 0.152 0.000 1.235 429 T HN 0.111 nan 8.240 nan 0.000 0.491 430 L N 2.532 123.751 121.223 -0.007 0.000 2.416 430 L HA 0.414 4.753 4.340 -0.001 0.000 0.216 430 L C 1.458 178.162 176.870 -0.276 0.000 1.098 430 L CA 0.423 55.104 54.840 -0.264 0.000 0.840 430 L CB -0.223 41.666 42.059 -0.284 0.000 0.981 430 L HN 0.891 nan 8.230 nan 0.000 0.462 431 N N 0.143 118.808 118.700 -0.059 0.000 2.815 431 N HA -0.153 4.586 4.740 -0.001 0.000 0.249 431 N C 0.060 175.539 175.510 -0.052 0.000 1.114 431 N CA -0.224 52.817 53.050 -0.015 0.000 0.717 431 N CB -0.703 37.819 38.487 0.058 0.000 1.074 431 N HN 0.167 nan 8.380 nan 0.000 0.555 432 L N 0.000 121.183 121.223 -0.067 0.000 2.949 432 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 432 L CA 0.000 54.801 54.840 -0.066 0.000 0.813 432 L CB 0.000 42.011 42.059 -0.079 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502