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 2iw6_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 0.000 177.064 177.300 -0.393 0.000 1.155 176 P CA 0.000 62.785 63.100 -0.525 0.000 0.800 176 P CB 0.000 31.577 31.700 -0.205 0.000 0.726 177 D N -0.151 120.011 120.400 -0.397 0.000 2.137 177 D HA -0.145 4.495 4.640 -0.000 0.000 0.189 177 D C 0.528 176.518 176.300 -0.517 0.000 0.998 177 D CA 1.664 55.441 54.000 -0.371 0.000 0.839 177 D CB 0.021 40.715 40.800 -0.176 0.000 0.962 177 D HN 0.413 nan 8.370 nan 0.000 0.446 178 Y N -1.814 118.452 120.300 -0.057 0.000 2.717 178 Y HA 0.174 4.724 4.550 -0.000 0.000 0.250 178 Y C 1.336 177.319 175.900 0.137 0.000 1.149 178 Y CA -0.406 57.716 58.100 0.036 0.000 1.211 178 Y CB 0.125 38.611 38.460 0.045 0.000 1.289 178 Y HN -0.013 nan 8.280 nan 0.000 0.552 179 H N 0.431 119.581 119.070 0.134 0.000 2.390 179 H HA -0.156 4.400 4.556 -0.000 0.000 0.298 179 H C 1.804 177.217 175.328 0.140 0.000 1.106 179 H CA 1.909 58.027 56.048 0.118 0.000 1.297 179 H CB 0.136 29.943 29.762 0.075 0.000 1.375 179 H HN 0.320 nan 8.280 nan 0.000 0.509 180 E N 0.192 120.539 120.200 0.245 0.000 2.076 180 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 180 E C 1.797 178.526 176.600 0.215 0.000 0.979 180 E CA 0.741 57.264 56.400 0.205 0.000 0.807 180 E CB -0.006 29.771 29.700 0.128 0.000 0.761 180 E HN 0.359 nan 8.360 nan 0.000 0.454 181 D N 0.048 120.565 120.400 0.196 0.000 2.158 181 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 181 D C 1.948 178.377 176.300 0.215 0.000 0.995 181 D CA 1.015 55.131 54.000 0.194 0.000 0.846 181 D CB -0.152 40.775 40.800 0.211 0.000 0.941 181 D HN 0.286 nan 8.370 nan 0.000 0.456 182 I N 0.215 120.921 120.570 0.227 0.000 2.233 182 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 182 I C 2.535 178.766 176.117 0.190 0.000 1.093 182 I CA 0.836 62.257 61.300 0.202 0.000 1.380 182 I CB -0.349 37.748 38.000 0.162 0.000 1.067 182 I HN 0.135 nan 8.210 nan 0.000 0.413 183 H N 1.025 120.167 119.070 0.120 0.000 2.319 183 H HA -0.193 4.363 4.556 -0.000 0.000 0.297 183 H C 2.131 177.567 175.328 0.181 0.000 1.097 183 H CA 2.315 58.443 56.048 0.133 0.000 1.285 183 H CB 0.069 29.927 29.762 0.160 0.000 1.368 183 H HN 0.233 nan 8.280 nan 0.000 0.495 184 T N 0.381 115.053 114.554 0.198 0.000 2.708 184 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 184 T C 1.728 176.507 174.700 0.133 0.000 1.037 184 T CA 1.428 63.616 62.100 0.148 0.000 1.146 184 T CB -0.705 68.271 68.868 0.179 0.000 0.865 184 T HN 0.397 nan 8.240 nan 0.000 0.435 185 Y N 1.709 122.035 120.300 0.045 0.000 2.165 185 Y HA -0.071 4.479 4.550 -0.000 0.000 0.286 185 Y C 2.009 177.921 175.900 0.021 0.000 1.155 185 Y CA 1.017 59.136 58.100 0.031 0.000 1.164 185 Y CB -0.555 37.922 38.460 0.027 0.000 0.978 185 Y HN 0.146 nan 8.280 nan 0.000 0.513 186 L N -0.593 120.582 121.223 -0.081 0.000 2.093 186 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 186 L C 2.613 179.523 176.870 0.067 0.000 1.085 186 L CA 0.976 55.730 54.840 -0.143 0.000 0.755 186 L CB -0.488 41.368 42.059 -0.339 0.000 0.904 186 L HN 0.121 nan 8.230 nan 0.000 0.435 187 R N 0.334 120.876 120.500 0.069 0.000 2.091 187 R HA -0.219 4.121 4.340 -0.000 0.000 0.238 187 R C 2.043 178.343 176.300 -0.001 0.000 1.136 187 R CA 1.722 57.848 56.100 0.044 0.000 0.959 187 R CB -0.548 29.723 30.300 -0.049 0.000 0.856 187 R HN 0.553 nan 8.270 nan 0.000 0.437 188 E N 0.093 120.264 120.200 -0.047 0.000 2.072 188 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 188 E C 1.709 178.237 176.600 -0.121 0.000 0.985 188 E CA 0.869 57.230 56.400 -0.065 0.000 0.801 188 E CB 0.070 29.745 29.700 -0.042 0.000 0.750 188 E HN 0.026 nan 8.360 nan 0.000 0.452 189 M N 1.494 120.937 119.600 -0.262 0.000 2.229 189 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 189 M C 2.154 178.402 176.300 -0.087 0.000 1.063 189 M CA 1.677 56.832 55.300 -0.243 0.000 1.114 189 M CB -1.004 31.336 32.600 -0.434 0.000 1.387 189 M HN 0.351 nan 8.290 nan 0.000 0.420 190 E N -0.085 120.105 120.200 -0.017 0.000 2.204 190 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 190 E C 1.756 178.371 176.600 0.026 0.000 0.990 190 E CA 1.345 57.774 56.400 0.049 0.000 0.821 190 E CB -0.440 29.339 29.700 0.131 0.000 0.750 190 E HN 0.279 nan 8.360 nan 0.000 0.477 191 V N 1.551 121.470 119.914 0.008 0.000 2.323 191 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 191 V C 2.286 178.383 176.094 0.005 0.000 1.041 191 V CA 2.062 64.367 62.300 0.009 0.000 1.025 191 V CB -0.456 31.372 31.823 0.008 0.000 0.656 191 V HN 0.235 nan 8.190 nan 0.000 0.451 192 K N -0.455 119.941 120.400 -0.008 0.000 2.147 192 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 192 K C 1.788 178.387 176.600 -0.001 0.000 1.049 192 K CA 1.662 57.945 56.287 -0.008 0.000 0.936 192 K CB -0.334 32.153 32.500 -0.021 0.000 0.722 192 K HN 0.445 nan 8.250 nan 0.000 0.446 193 C N 1.310 120.612 119.300 0.003 0.000 2.693 193 C HA 0.171 4.631 4.460 -0.000 0.000 0.286 193 C C 0.744 175.755 174.990 0.035 0.000 1.277 193 C CA -0.813 58.216 59.018 0.017 0.000 1.705 193 C CB -1.023 26.728 27.740 0.019 0.000 1.879 193 C HN 0.251 nan 8.230 nan 0.000 0.607 194 K N 2.321 122.741 120.400 0.033 0.000 2.379 194 K HA 0.214 4.534 4.320 -0.000 0.000 0.284 194 K C -2.223 174.408 176.600 0.052 0.000 1.044 194 K CA -0.922 55.391 56.287 0.044 0.000 0.974 194 K CB 0.554 33.074 32.500 0.034 0.000 0.962 194 K HN 0.105 nan 8.250 nan 0.000 0.474 195 P HA -0.048 nan 4.420 nan 0.000 0.270 195 P C -1.297 176.066 177.300 0.105 0.000 1.227 195 P CA -0.105 63.056 63.100 0.103 0.000 0.788 195 P CB 0.390 32.189 31.700 0.165 0.000 0.926 196 K N 0.634 121.119 120.400 0.141 0.000 2.211 196 K HA 0.239 4.559 4.320 -0.000 0.000 0.275 196 K C 0.403 177.088 176.600 0.142 0.000 1.024 196 K CA -0.571 55.784 56.287 0.113 0.000 0.887 196 K CB 0.628 33.180 32.500 0.086 0.000 1.084 196 K HN 0.041 nan 8.250 nan 0.000 0.463 197 V N 3.489 123.428 119.914 0.043 0.000 2.490 197 V HA -0.120 4.000 4.120 -0.000 0.000 0.250 197 V C 1.716 177.764 176.094 -0.078 0.000 1.061 197 V CA 2.092 64.376 62.300 -0.026 0.000 1.064 197 V CB -0.391 31.392 31.823 -0.067 0.000 0.670 197 V HN 1.043 nan 8.190 nan 0.000 0.461 198 G N -1.184 107.592 108.800 -0.039 0.000 3.337 198 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.246 198 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.246 198 G C 1.033 175.906 174.900 -0.045 0.000 1.131 198 G CA 0.281 45.340 45.100 -0.069 0.000 0.773 198 G HN 0.662 nan 8.290 nan 0.000 0.544 199 Y N -0.601 119.688 120.300 -0.018 0.000 2.315 199 Y HA -0.043 4.507 4.550 -0.000 0.000 0.288 199 Y C 2.192 178.087 175.900 -0.009 0.000 1.154 199 Y CA 1.234 59.326 58.100 -0.014 0.000 1.229 199 Y CB -0.308 38.146 38.460 -0.009 0.000 0.980 199 Y HN 0.187 nan 8.280 nan 0.000 0.540 200 M N 1.256 120.667 119.600 -0.316 0.000 2.254 200 M HA -0.071 4.409 4.480 -0.000 0.000 0.265 200 M C 1.726 178.001 176.300 -0.042 0.000 1.066 200 M CA 1.548 56.734 55.300 -0.189 0.000 1.123 200 M CB -0.325 32.066 32.600 -0.349 0.000 1.388 200 M HN 0.220 nan 8.290 nan 0.000 0.425 201 K N -0.335 120.034 120.400 -0.053 0.000 2.148 201 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 201 K C 1.662 178.267 176.600 0.008 0.000 1.050 201 K CA 0.986 57.259 56.287 -0.023 0.000 0.942 201 K CB -0.264 32.215 32.500 -0.034 0.000 0.724 201 K HN 0.398 nan 8.250 nan 0.000 0.446 202 K N 1.054 121.473 120.400 0.033 0.000 2.432 202 K HA 0.000 4.320 4.320 -0.000 0.000 0.196 202 K C 0.508 177.141 176.600 0.054 0.000 1.038 202 K CA 0.419 56.731 56.287 0.041 0.000 0.986 202 K CB 0.177 32.707 32.500 0.050 0.000 0.782 202 K HN 0.195 nan 8.250 nan 0.000 0.485 203 Q N 1.633 121.483 119.800 0.082 0.000 2.296 203 Q HA 0.058 4.397 4.340 -0.000 0.000 0.263 203 Q C -1.646 174.383 176.000 0.049 0.000 1.026 203 Q CA -1.231 54.622 55.803 0.084 0.000 0.912 203 Q CB 0.989 29.810 28.738 0.139 0.000 1.198 203 Q HN 0.063 nan 8.270 nan 0.000 0.407 204 P HA -0.115 nan 4.420 nan 0.000 0.221 204 P C 0.379 177.694 177.300 0.025 0.000 1.150 204 P CA 1.178 64.293 63.100 0.024 0.000 0.800 204 P CB 0.609 32.320 31.700 0.017 0.000 0.787 205 D N -1.105 119.315 120.400 0.034 0.000 2.415 205 D HA 0.110 4.750 4.640 -0.000 0.000 0.269 205 D C 0.850 177.173 176.300 0.039 0.000 1.099 205 D CA -0.123 53.896 54.000 0.032 0.000 0.865 205 D CB 0.355 41.173 40.800 0.031 0.000 1.359 205 D HN 0.132 nan 8.370 nan 0.000 0.506 206 I N -0.405 120.198 120.570 0.055 0.000 2.793 206 I HA 0.625 4.795 4.170 -0.000 0.000 0.313 206 I C 0.088 176.238 176.117 0.056 0.000 0.998 206 I CA -0.700 60.638 61.300 0.063 0.000 1.140 206 I CB 1.876 39.931 38.000 0.092 0.000 1.327 206 I HN -0.127 nan 8.210 nan 0.000 0.491 207 T N -0.861 113.722 114.554 0.049 0.000 2.926 207 T HA 0.367 4.716 4.350 -0.000 0.000 0.289 207 T C 0.647 175.368 174.700 0.033 0.000 1.054 207 T CA -0.834 61.283 62.100 0.029 0.000 1.015 207 T CB 1.413 70.291 68.868 0.017 0.000 1.167 207 T HN 0.622 nan 8.240 nan 0.000 0.526 208 N N 0.863 119.566 118.700 0.005 0.000 2.094 208 N HA -0.162 4.578 4.740 -0.000 0.000 0.191 208 N C 2.035 177.571 175.510 0.044 0.000 1.023 208 N CA 1.747 54.802 53.050 0.009 0.000 0.857 208 N CB -0.689 37.788 38.487 -0.016 0.000 1.013 208 N HN 0.695 nan 8.380 nan 0.000 0.426 209 S N 0.646 116.367 115.700 0.035 0.000 2.356 209 S HA -0.043 4.427 4.470 -0.000 0.000 0.223 209 S C 2.005 176.641 174.600 0.059 0.000 1.032 209 S CA 0.897 59.123 58.200 0.043 0.000 1.005 209 S CB -0.058 63.153 63.200 0.018 0.000 0.867 209 S HN 0.217 nan 8.310 nan 0.000 0.449 210 M N 0.695 120.328 119.600 0.055 0.000 2.117 210 M HA -0.076 4.404 4.480 -0.000 0.000 0.262 210 M C 2.574 178.928 176.300 0.089 0.000 1.065 210 M CA 1.609 56.948 55.300 0.065 0.000 1.114 210 M CB -0.446 32.189 32.600 0.059 0.000 1.361 210 M HN 0.332 nan 8.290 nan 0.000 0.408 211 R N 0.708 121.267 120.500 0.100 0.000 2.092 211 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 211 R C 2.150 178.520 176.300 0.117 0.000 1.119 211 R CA 1.481 57.654 56.100 0.121 0.000 0.970 211 R CB -0.216 30.166 30.300 0.137 0.000 0.864 211 R HN 0.359 nan 8.270 nan 0.000 0.440 212 A N 1.262 124.149 122.820 0.111 0.000 1.908 212 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 212 A C 2.144 179.809 177.584 0.135 0.000 1.181 212 A CA 1.436 53.551 52.037 0.130 0.000 0.627 212 A CB -0.493 18.608 19.000 0.168 0.000 0.818 212 A HN 0.350 nan 8.150 nan 0.000 0.445 213 I N -0.902 119.744 120.570 0.127 0.000 2.163 213 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 213 I C 2.470 178.693 176.117 0.176 0.000 1.085 213 I CA 1.495 62.874 61.300 0.131 0.000 1.347 213 I CB -0.264 37.789 38.000 0.089 0.000 1.044 213 I HN 0.449 nan 8.210 nan 0.000 0.408 214 L N 0.311 121.637 121.223 0.171 0.000 2.017 214 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 214 L C 2.430 179.464 176.870 0.273 0.000 1.073 214 L CA 1.679 56.666 54.840 0.245 0.000 0.745 214 L CB -0.393 41.781 42.059 0.191 0.000 0.894 214 L HN -0.025 nan 8.230 nan 0.000 0.432 215 V N 0.070 120.084 119.914 0.168 0.000 2.324 215 V HA -0.360 3.760 4.120 -0.000 0.000 0.250 215 V C 2.302 178.452 176.094 0.095 0.000 1.060 215 V CA 2.212 64.572 62.300 0.101 0.000 1.042 215 V CB -0.943 30.907 31.823 0.045 0.000 0.650 215 V HN 0.619 nan 8.190 nan 0.000 0.450 216 D N -1.517 118.961 120.400 0.129 0.000 2.117 216 D HA -0.234 4.406 4.640 -0.000 0.000 0.198 216 D C 1.868 178.267 176.300 0.164 0.000 0.982 216 D CA 1.199 55.269 54.000 0.116 0.000 0.828 216 D CB -0.212 40.664 40.800 0.126 0.000 0.967 216 D HN 0.534 nan 8.370 nan 0.000 0.464 217 W N 1.072 122.403 121.300 0.052 0.000 2.338 217 W HA -0.142 4.518 4.660 -0.000 0.000 0.304 217 W C 1.689 178.252 176.519 0.073 0.000 1.212 217 W CA 1.332 58.714 57.345 0.061 0.000 1.264 217 W CB -0.487 29.011 29.460 0.063 0.000 1.142 217 W HN 0.028 nan 8.180 nan 0.000 0.512 218 L N -0.187 120.972 121.223 -0.107 0.000 2.079 218 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 218 L C 2.311 179.065 176.870 -0.194 0.000 1.081 218 L CA 1.477 56.156 54.840 -0.268 0.000 0.752 218 L CB -1.349 40.670 42.059 -0.066 0.000 0.896 218 L HN -0.116 nan 8.230 nan 0.000 0.433 219 V N -0.128 119.731 119.914 -0.091 0.000 2.287 219 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 219 V C 2.411 178.467 176.094 -0.064 0.000 1.053 219 V CA 1.958 64.230 62.300 -0.047 0.000 1.027 219 V CB -0.554 31.269 31.823 -0.000 0.000 0.646 219 V HN 0.478 nan 8.190 nan 0.000 0.447 220 E N -0.064 120.084 120.200 -0.087 0.000 2.038 220 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 220 E C 2.278 178.793 176.600 -0.142 0.000 1.000 220 E CA 1.787 58.136 56.400 -0.084 0.000 0.803 220 E CB -0.363 29.312 29.700 -0.041 0.000 0.750 220 E HN 0.470 nan 8.360 nan 0.000 0.448 221 V N 1.078 120.805 119.914 -0.312 0.000 2.252 221 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 221 V C 2.441 178.523 176.094 -0.020 0.000 1.056 221 V CA 2.135 64.298 62.300 -0.229 0.000 1.022 221 V CB -1.219 30.283 31.823 -0.536 0.000 0.641 221 V HN 0.451 nan 8.190 nan 0.000 0.445 222 G N -0.738 108.035 108.800 -0.045 0.000 2.450 222 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 222 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 222 G C 1.504 176.425 174.900 0.035 0.000 1.130 222 G CA 0.800 45.918 45.100 0.029 0.000 0.760 222 G HN 0.508 nan 8.290 nan 0.000 0.557 223 E N 0.315 120.515 120.200 -0.001 0.000 2.107 223 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 223 E C 2.383 178.952 176.600 -0.052 0.000 0.982 223 E CA 1.225 57.622 56.400 -0.006 0.000 0.809 223 E CB -0.121 29.576 29.700 -0.005 0.000 0.756 223 E HN 0.631 nan 8.360 nan 0.000 0.459 224 E N 0.010 120.146 120.200 -0.106 0.000 2.150 224 E HA -0.161 4.188 4.350 -0.000 0.000 0.193 224 E C 1.116 177.447 176.600 -0.449 0.000 0.985 224 E CA 1.134 57.372 56.400 -0.270 0.000 0.814 224 E CB -0.228 29.277 29.700 -0.325 0.000 0.752 224 E HN 0.295 nan 8.360 nan 0.000 0.466 225 Y N 0.323 120.586 120.300 -0.061 0.000 2.457 225 Y HA 0.339 4.889 4.550 -0.000 0.000 0.263 225 Y C -0.105 175.780 175.900 -0.026 0.000 1.164 225 Y CA -0.026 58.035 58.100 -0.064 0.000 1.274 225 Y CB 0.376 38.763 38.460 -0.122 0.000 1.097 225 Y HN -0.152 nan 8.280 nan 0.000 0.523 226 K N 0.814 121.251 120.400 0.062 0.000 3.150 226 K HA -0.201 4.119 4.320 -0.000 0.000 0.267 226 K C -0.850 175.805 176.600 0.092 0.000 1.028 226 K CA 0.182 56.504 56.287 0.058 0.000 0.753 226 K CB -1.974 30.545 32.500 0.032 0.000 1.288 226 K HN 0.331 nan 8.250 nan 0.000 0.473 227 L N 0.945 122.232 121.223 0.106 0.000 2.418 227 L HA 0.178 4.518 4.340 -0.000 0.000 0.265 227 L C 1.206 178.138 176.870 0.105 0.000 1.143 227 L CA -0.928 53.978 54.840 0.110 0.000 0.809 227 L CB 0.471 42.599 42.059 0.115 0.000 1.124 227 L HN 0.096 nan 8.230 nan 0.000 0.456 228 Q N 1.407 121.268 119.800 0.102 0.000 2.361 228 Q HA -0.011 4.329 4.340 -0.000 0.000 0.276 228 Q C 0.696 176.770 176.000 0.122 0.000 1.022 228 Q CA 0.087 55.953 55.803 0.105 0.000 0.898 228 Q CB 0.390 29.180 28.738 0.087 0.000 1.246 228 Q HN 0.464 nan 8.270 nan 0.000 0.410 229 N N 1.929 120.718 118.700 0.148 0.000 2.137 229 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 229 N C 1.402 177.029 175.510 0.195 0.000 1.017 229 N CA 1.388 54.550 53.050 0.187 0.000 0.859 229 N CB 0.078 38.684 38.487 0.199 0.000 1.002 229 N HN 0.575 nan 8.380 nan 0.000 0.428 230 E N 0.299 120.558 120.200 0.098 0.000 2.077 230 E HA -0.085 4.264 4.350 -0.000 0.000 0.193 230 E C 1.587 178.240 176.600 0.089 0.000 0.989 230 E CA 1.512 57.949 56.400 0.062 0.000 0.800 230 E CB -0.524 29.197 29.700 0.035 0.000 0.746 230 E HN 0.241 nan 8.360 nan 0.000 0.452 231 T N 1.598 116.205 114.554 0.088 0.000 2.720 231 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 231 T C 1.690 176.399 174.700 0.014 0.000 1.037 231 T CA 1.189 63.326 62.100 0.062 0.000 1.144 231 T CB -0.313 68.608 68.868 0.090 0.000 0.864 231 T HN 0.174 nan 8.240 nan 0.000 0.444 232 L N 0.511 121.764 121.223 0.050 0.000 2.017 232 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 232 L C 2.528 179.362 176.870 -0.061 0.000 1.073 232 L CA 1.928 56.765 54.840 -0.004 0.000 0.745 232 L CB -0.655 41.414 42.059 0.016 0.000 0.894 232 L HN 0.454 nan 8.230 nan 0.000 0.432 233 H N -0.211 118.819 119.070 -0.066 0.000 2.352 233 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 233 H C 2.406 177.634 175.328 -0.167 0.000 1.097 233 H CA 1.700 57.698 56.048 -0.083 0.000 1.311 233 H CB 0.032 29.765 29.762 -0.049 0.000 1.377 233 H HN 0.380 nan 8.280 nan 0.000 0.504 234 L N 0.317 121.464 121.223 -0.127 0.000 1.976 234 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 234 L C 3.063 179.384 176.870 -0.915 0.000 1.071 234 L CA 1.010 55.568 54.840 -0.469 0.000 0.746 234 L CB -0.612 41.194 42.059 -0.421 0.000 0.890 234 L HN 0.221 nan 8.230 nan 0.000 0.432 235 A N -0.244 122.195 122.820 -0.634 0.000 1.903 235 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 235 A C 2.331 179.763 177.584 -0.254 0.000 1.191 235 A CA 2.271 54.038 52.037 -0.449 0.000 0.638 235 A CB -1.036 17.858 19.000 -0.177 0.000 0.823 235 A HN 0.233 nan 8.150 nan 0.000 0.451 236 V N 1.197 121.000 119.914 -0.185 0.000 2.343 236 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 236 V C 2.522 178.595 176.094 -0.035 0.000 1.051 236 V CA 2.121 64.373 62.300 -0.082 0.000 1.036 236 V CB -1.042 30.723 31.823 -0.097 0.000 0.654 236 V HN 0.799 nan 8.190 nan 0.000 0.451 237 N N -0.051 118.604 118.700 -0.076 0.000 2.061 237 N HA -0.252 4.488 4.740 -0.000 0.000 0.193 237 N C 1.980 177.574 175.510 0.140 0.000 1.030 237 N CA 2.125 55.184 53.050 0.016 0.000 0.856 237 N CB -0.222 38.259 38.487 -0.010 0.000 1.023 237 N HN 0.502 nan 8.380 nan 0.000 0.424 238 Y N 1.216 121.500 120.300 -0.025 0.000 2.207 238 Y HA -0.063 4.487 4.550 -0.000 0.000 0.287 238 Y C 2.480 178.375 175.900 -0.008 0.000 1.156 238 Y CA 0.313 58.390 58.100 -0.038 0.000 1.182 238 Y CB -0.838 37.571 38.460 -0.085 0.000 0.979 238 Y HN 0.104 nan 8.280 nan 0.000 0.521 239 I N -0.221 120.428 120.570 0.132 0.000 2.233 239 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 239 I C 1.935 178.099 176.117 0.078 0.000 1.093 239 I CA 1.450 62.804 61.300 0.090 0.000 1.380 239 I CB -0.287 37.752 38.000 0.066 0.000 1.067 239 I HN 0.042 nan 8.210 nan 0.000 0.413 240 D N 0.615 121.062 120.400 0.078 0.000 2.144 240 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 240 D C 2.348 178.592 176.300 -0.095 0.000 0.978 240 D CA 1.084 55.115 54.000 0.053 0.000 0.833 240 D CB -0.102 40.822 40.800 0.206 0.000 0.961 240 D HN 0.215 nan 8.370 nan 0.000 0.470 241 R N -0.753 119.753 120.500 0.010 0.000 2.090 241 R HA -0.019 4.321 4.340 -0.000 0.000 0.228 241 R C 2.131 178.403 176.300 -0.046 0.000 1.110 241 R CA 0.431 56.526 56.100 -0.009 0.000 0.973 241 R CB -0.280 30.050 30.300 0.051 0.000 0.869 241 R HN 0.142 nan 8.270 nan 0.000 0.440 242 F N 1.143 121.011 119.950 -0.138 0.000 2.146 242 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 242 F C 1.636 177.307 175.800 -0.215 0.000 1.096 242 F CA 1.369 59.282 58.000 -0.145 0.000 1.275 242 F CB 0.000 38.939 39.000 -0.102 0.000 1.008 242 F HN -0.095 nan 8.300 nan 0.000 0.480 243 L N -0.738 120.370 121.223 -0.192 0.000 2.465 243 L HA -0.135 4.205 4.340 -0.000 0.000 0.224 243 L C 2.256 178.682 176.870 -0.740 0.000 1.145 243 L CA 0.650 55.208 54.840 -0.470 0.000 0.834 243 L CB -0.726 40.979 42.059 -0.590 0.000 0.944 243 L HN 0.082 nan 8.230 nan 0.000 0.451 244 S N -0.438 114.887 115.700 -0.625 0.000 2.406 244 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 244 S C 1.979 176.465 174.600 -0.190 0.000 1.020 244 S CA 1.471 59.482 58.200 -0.315 0.000 0.965 244 S CB 0.050 63.158 63.200 -0.153 0.000 0.798 244 S HN 0.627 nan 8.310 nan 0.000 0.488 245 S N -0.738 114.807 115.700 -0.258 0.000 2.578 245 S HA 0.385 4.855 4.470 -0.000 0.000 0.228 245 S C 0.255 174.681 174.600 -0.289 0.000 1.022 245 S CA -0.396 57.668 58.200 -0.226 0.000 0.967 245 S CB 0.226 63.304 63.200 -0.204 0.000 0.914 245 S HN 0.123 nan 8.310 nan 0.000 0.515 246 M N 2.755 122.108 119.600 -0.412 0.000 2.134 246 M HA 0.450 4.930 4.480 -0.000 0.000 0.310 246 M C -0.405 175.757 176.300 -0.231 0.000 0.966 246 M CA -0.328 54.711 55.300 -0.435 0.000 0.922 246 M CB 1.299 33.325 32.600 -0.956 0.000 1.537 246 M HN 0.227 nan 8.290 nan 0.000 0.424 247 S N 3.184 118.811 115.700 -0.121 0.000 2.528 247 S HA 0.566 5.036 4.470 -0.000 0.000 0.277 247 S C -0.558 174.044 174.600 0.003 0.000 1.297 247 S CA -0.351 57.827 58.200 -0.037 0.000 1.052 247 S CB 0.301 63.488 63.200 -0.021 0.000 0.917 247 S HN 0.524 nan 8.310 nan 0.000 0.492 248 V N 6.560 126.500 119.914 0.043 0.000 2.638 248 V HA 0.392 4.512 4.120 -0.000 0.000 0.306 248 V C 0.003 176.133 176.094 0.059 0.000 1.052 248 V CA -0.871 61.471 62.300 0.070 0.000 0.885 248 V CB 1.752 33.649 31.823 0.123 0.000 0.999 248 V HN 0.877 nan 8.190 nan 0.000 0.424 249 L N 4.459 125.711 121.223 0.049 0.000 2.452 249 L HA 0.360 4.700 4.340 -0.000 0.000 0.267 249 L C 2.015 178.915 176.870 0.050 0.000 1.188 249 L CA -0.275 54.591 54.840 0.044 0.000 0.821 249 L CB 0.559 42.640 42.059 0.036 0.000 1.102 249 L HN 0.844 nan 8.230 nan 0.000 0.470 250 R N 1.341 121.868 120.500 0.045 0.000 2.120 250 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 250 R C 1.478 177.807 176.300 0.048 0.000 1.123 250 R CA 1.450 57.577 56.100 0.045 0.000 0.975 250 R CB -0.640 29.680 30.300 0.033 0.000 0.866 250 R HN 0.820 nan 8.270 nan 0.000 0.446 251 G N 0.645 109.476 108.800 0.051 0.000 2.776 251 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.209 251 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.209 251 G C 1.058 176.043 174.900 0.142 0.000 1.145 251 G CA -0.028 45.116 45.100 0.074 0.000 0.791 251 G HN 0.136 nan 8.290 nan 0.000 0.530 252 K N -0.309 120.147 120.400 0.093 0.000 2.374 252 K HA 0.257 4.577 4.320 -0.000 0.000 0.202 252 K C 1.722 178.324 176.600 0.003 0.000 1.040 252 K CA -0.366 55.945 56.287 0.040 0.000 1.085 252 K CB 0.533 33.038 32.500 0.009 0.000 0.873 252 K HN 0.308 nan 8.250 nan 0.000 0.539 253 L N 1.670 122.924 121.223 0.053 0.000 2.109 253 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 253 L C 2.347 179.245 176.870 0.048 0.000 1.086 253 L CA 1.853 56.724 54.840 0.053 0.000 0.760 253 L CB -0.233 41.870 42.059 0.073 0.000 0.910 253 L HN 0.174 nan 8.230 nan 0.000 0.437 254 Q N -1.092 118.753 119.800 0.076 0.000 2.167 254 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 254 Q C 2.162 178.218 176.000 0.093 0.000 0.970 254 Q CA 1.556 57.413 55.803 0.091 0.000 0.855 254 Q CB -0.142 28.597 28.738 0.002 0.000 0.911 254 Q HN 0.497 nan 8.270 nan 0.000 0.438 255 L N -0.009 121.112 121.223 -0.170 0.000 2.046 255 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 255 L C 2.151 178.857 176.870 -0.272 0.000 1.077 255 L CA 1.421 55.938 54.840 -0.537 0.000 0.747 255 L CB -0.744 40.724 42.059 -0.985 0.000 0.896 255 L HN 0.075 nan 8.230 nan 0.000 0.432 256 V N -0.041 119.741 119.914 -0.221 0.000 2.287 256 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 256 V C 2.581 178.575 176.094 -0.166 0.000 1.053 256 V CA 1.850 63.984 62.300 -0.276 0.000 1.027 256 V CB -1.614 30.068 31.823 -0.236 0.000 0.646 256 V HN 0.614 nan 8.190 nan 0.000 0.447 257 G N -0.673 108.121 108.800 -0.010 0.000 2.422 257 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 257 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 257 G C 1.652 176.636 174.900 0.141 0.000 1.140 257 G CA 1.353 46.512 45.100 0.098 0.000 0.775 257 G HN 0.491 nan 8.290 nan 0.000 0.545 258 T N 1.824 116.487 114.554 0.183 0.000 2.674 258 T HA -0.011 4.339 4.350 -0.000 0.000 0.265 258 T C 2.838 177.480 174.700 -0.097 0.000 1.039 258 T CA 1.526 63.731 62.100 0.175 0.000 1.150 258 T CB -0.426 68.596 68.868 0.256 0.000 0.864 258 T HN 0.347 nan 8.240 nan 0.000 0.427 259 A N 1.570 124.300 122.820 -0.151 0.000 1.902 259 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 259 A C 2.668 180.132 177.584 -0.200 0.000 1.181 259 A CA 1.892 53.795 52.037 -0.223 0.000 0.623 259 A CB -1.167 17.692 19.000 -0.234 0.000 0.818 259 A HN 0.518 nan 8.150 nan 0.000 0.443 260 A N -1.218 121.522 122.820 -0.134 0.000 1.902 260 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 260 A C 2.178 179.754 177.584 -0.014 0.000 1.181 260 A CA 2.231 54.260 52.037 -0.014 0.000 0.623 260 A CB -0.440 18.560 19.000 0.000 0.000 0.818 260 A HN 0.533 nan 8.150 nan 0.000 0.443 261 M N -0.861 118.690 119.600 -0.081 0.000 2.200 261 M HA 0.025 4.505 4.480 -0.000 0.000 0.265 261 M C 1.840 178.014 176.300 -0.210 0.000 1.066 261 M CA 1.324 56.586 55.300 -0.064 0.000 1.127 261 M CB -0.501 32.129 32.600 0.051 0.000 1.379 261 M HN 0.381 nan 8.290 nan 0.000 0.420 262 L N -0.214 120.626 121.223 -0.637 0.000 2.046 262 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 262 L C 1.978 178.682 176.870 -0.276 0.000 1.077 262 L CA 1.915 56.225 54.840 -0.884 0.000 0.747 262 L CB -0.820 40.588 42.059 -1.086 0.000 0.896 262 L HN 0.394 nan 8.230 nan 0.000 0.432 263 L N -0.471 120.665 121.223 -0.145 0.000 2.046 263 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 263 L C 2.677 179.655 176.870 0.180 0.000 1.077 263 L CA 1.238 56.083 54.840 0.007 0.000 0.747 263 L CB -0.824 41.224 42.059 -0.019 0.000 0.896 263 L HN 0.427 nan 8.230 nan 0.000 0.432 264 A N -0.953 121.995 122.820 0.214 0.000 1.930 264 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 264 A C 2.475 180.172 177.584 0.189 0.000 1.175 264 A CA 1.828 53.991 52.037 0.209 0.000 0.627 264 A CB -0.467 18.506 19.000 -0.045 0.000 0.815 264 A HN 0.380 nan 8.150 nan 0.000 0.443 265 S N 0.033 115.815 115.700 0.136 0.000 2.356 265 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 265 S C 1.952 176.634 174.600 0.136 0.000 1.032 265 S CA 1.729 60.022 58.200 0.155 0.000 1.005 265 S CB -0.262 63.077 63.200 0.231 0.000 0.867 265 S HN 0.640 nan 8.310 nan 0.000 0.449 266 K N 0.215 120.688 120.400 0.121 0.000 2.057 266 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 266 K C 1.878 178.548 176.600 0.116 0.000 1.049 266 K CA 1.406 57.753 56.287 0.100 0.000 0.931 266 K CB -0.316 32.231 32.500 0.079 0.000 0.714 266 K HN 0.301 nan 8.250 nan 0.000 0.440 267 F N 1.733 121.716 119.950 0.056 0.000 2.102 267 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 267 F C 2.261 178.088 175.800 0.044 0.000 1.105 267 F CA 1.741 59.779 58.000 0.063 0.000 1.239 267 F CB 0.146 39.216 39.000 0.117 0.000 0.991 267 F HN -0.044 nan 8.300 nan 0.000 0.474 268 E N -0.183 120.113 120.200 0.160 0.000 2.389 268 E HA 0.048 4.398 4.350 -0.000 0.000 0.199 268 E C 0.069 176.676 176.600 0.011 0.000 0.978 268 E CA 0.131 56.582 56.400 0.086 0.000 0.912 268 E CB 0.006 29.839 29.700 0.222 0.000 0.907 268 E HN 0.192 nan 8.360 nan 0.000 0.494 269 E N 0.399 120.613 120.200 0.024 0.000 2.266 269 E HA 0.144 4.494 4.350 -0.000 0.000 0.277 269 E C 1.178 177.730 176.600 -0.080 0.000 1.018 269 E CA -0.239 56.165 56.400 0.006 0.000 0.840 269 E CB 1.324 31.064 29.700 0.067 0.000 1.082 269 E HN 0.163 nan 8.360 nan 0.000 0.395 270 I N 1.263 121.742 120.570 -0.152 0.000 2.099 270 I HA -0.272 3.898 4.170 -0.000 0.000 0.239 270 I C 0.328 176.122 176.117 -0.539 0.000 1.066 270 I CA 1.496 62.563 61.300 -0.388 0.000 1.324 270 I CB -0.093 37.605 38.000 -0.503 0.000 1.037 270 I HN 0.387 nan 8.210 nan 0.000 0.401 271 Y N 1.186 121.503 120.300 0.028 0.000 2.575 271 Y HA 0.401 4.951 4.550 -0.000 0.000 0.326 271 Y C -2.288 173.642 175.900 0.051 0.000 0.979 271 Y CA -3.395 54.726 58.100 0.034 0.000 1.286 271 Y CB -0.281 38.197 38.460 0.029 0.000 1.093 271 Y HN -0.030 nan 8.280 nan 0.000 0.501 272 P HA 0.185 nan 4.420 nan 0.000 0.272 272 P C -2.516 174.875 177.300 0.152 0.000 1.223 272 P CA -1.341 61.860 63.100 0.167 0.000 0.784 272 P CB 0.286 32.081 31.700 0.159 0.000 0.923 273 P HA 0.073 nan 4.420 nan 0.000 0.269 273 P C -0.066 177.291 177.300 0.094 0.000 1.209 273 P CA -0.164 62.877 63.100 -0.098 0.000 0.776 273 P CB 0.325 31.567 31.700 -0.762 0.000 0.876 274 E N 0.968 121.187 120.200 0.031 0.000 2.371 274 E HA 0.079 4.429 4.350 -0.000 0.000 0.257 274 E C 0.289 177.007 176.600 0.196 0.000 1.134 274 E CA -0.756 55.711 56.400 0.112 0.000 0.919 274 E CB 0.459 30.198 29.700 0.064 0.000 1.025 274 E HN 0.046 nan 8.360 nan 0.000 0.438 275 V N 1.819 121.858 119.914 0.209 0.000 2.490 275 V HA -0.251 3.869 4.120 -0.000 0.000 0.250 275 V C 2.283 178.516 176.094 0.231 0.000 1.061 275 V CA 2.248 64.702 62.300 0.256 0.000 1.064 275 V CB -1.024 30.879 31.823 0.134 0.000 0.670 275 V HN 0.826 nan 8.190 nan 0.000 0.461 276 A N -0.228 122.679 122.820 0.145 0.000 1.972 276 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 276 A C 2.170 179.833 177.584 0.131 0.000 1.169 276 A CA 1.761 53.874 52.037 0.127 0.000 0.635 276 A CB -0.378 18.670 19.000 0.080 0.000 0.810 276 A HN 0.628 nan 8.150 nan 0.000 0.446 277 E N -1.128 119.091 120.200 0.032 0.000 2.106 277 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 277 E C 1.567 178.100 176.600 -0.111 0.000 0.984 277 E CA 1.174 57.522 56.400 -0.087 0.000 0.806 277 E CB -0.270 29.209 29.700 -0.369 0.000 0.750 277 E HN 0.704 nan 8.360 nan 0.000 0.458 278 F N 0.331 120.280 119.950 -0.003 0.000 2.146 278 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 278 F C 2.274 178.179 175.800 0.175 0.000 1.096 278 F CA 0.691 58.728 58.000 0.061 0.000 1.275 278 F CB -0.614 38.399 39.000 0.023 0.000 1.008 278 F HN -0.120 nan 8.300 nan 0.000 0.480 279 V N -0.520 119.595 119.914 0.336 0.000 2.261 279 V HA -0.349 3.770 4.120 -0.000 0.000 0.246 279 V C 2.115 178.360 176.094 0.252 0.000 1.047 279 V CA 2.114 64.577 62.300 0.271 0.000 1.015 279 V CB -1.086 30.864 31.823 0.211 0.000 0.642 279 V HN 0.408 nan 8.190 nan 0.000 0.446 280 Y N 2.135 122.518 120.300 0.137 0.000 2.069 280 Y HA -0.327 4.223 4.550 -0.000 0.000 0.278 280 Y C 2.202 178.198 175.900 0.160 0.000 1.175 280 Y CA 2.561 60.735 58.100 0.123 0.000 1.134 280 Y CB -0.461 38.063 38.460 0.107 0.000 0.965 280 Y HN 0.401 nan 8.280 nan 0.000 0.498 281 I N -0.932 119.736 120.570 0.165 0.000 3.001 281 I HA -0.084 4.086 4.170 -0.000 0.000 0.268 281 I C 2.048 178.337 176.117 0.287 0.000 1.267 281 I CA 1.555 62.963 61.300 0.180 0.000 1.472 281 I CB -1.307 36.938 38.000 0.409 0.000 1.089 281 I HN 0.306 nan 8.210 nan 0.000 0.468 282 T N -2.950 111.735 114.554 0.218 0.000 3.072 282 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 282 T C 0.700 175.313 174.700 -0.144 0.000 1.127 282 T CA 0.527 62.640 62.100 0.023 0.000 1.107 282 T CB -0.613 68.306 68.868 0.085 0.000 0.910 282 T HN 0.517 nan 8.240 nan 0.000 0.513 283 D N 2.050 122.368 120.400 -0.136 0.000 2.767 283 D HA -0.125 4.515 4.640 -0.000 0.000 0.239 283 D C -0.735 175.480 176.300 -0.142 0.000 1.103 283 D CA 0.729 54.622 54.000 -0.178 0.000 0.710 283 D CB -1.672 39.025 40.800 -0.171 0.000 1.084 283 D HN 0.542 nan 8.370 nan 0.000 0.435 284 D N -0.562 119.782 120.400 -0.093 0.000 2.730 284 D HA -0.201 4.439 4.640 -0.000 0.000 0.227 284 D C 1.181 177.382 176.300 -0.165 0.000 1.196 284 D CA 1.390 55.348 54.000 -0.071 0.000 0.620 284 D CB -0.571 40.219 40.800 -0.017 0.000 1.012 284 D HN 0.441 nan 8.370 nan 0.000 0.411 285 T N -1.259 113.096 114.554 -0.330 0.000 2.904 285 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 285 T C 0.543 174.849 174.700 -0.657 0.000 1.059 285 T CA 1.121 62.839 62.100 -0.636 0.000 1.137 285 T CB 0.119 68.363 68.868 -1.040 0.000 0.879 285 T HN 0.259 nan 8.240 nan 0.000 0.467 286 Y N 0.653 120.953 120.300 -0.000 0.000 2.553 286 Y HA 0.489 5.039 4.550 -0.000 0.000 0.347 286 Y C 0.588 176.505 175.900 0.028 0.000 1.019 286 Y CA -2.142 55.965 58.100 0.011 0.000 1.032 286 Y CB 0.794 39.261 38.460 0.013 0.000 1.284 286 Y HN -0.078 nan 8.280 nan 0.000 0.466 287 T N -2.170 112.500 114.554 0.192 0.000 2.770 287 T HA 0.193 4.543 4.350 -0.000 0.000 0.281 287 T C 1.107 175.880 174.700 0.121 0.000 0.981 287 T CA -0.592 61.582 62.100 0.124 0.000 0.955 287 T CB 1.097 70.015 68.868 0.084 0.000 1.060 287 T HN 0.803 nan 8.240 nan 0.000 0.531 288 K N 0.046 120.502 120.400 0.094 0.000 2.103 288 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 288 K C 2.181 178.814 176.600 0.055 0.000 1.052 288 K CA 0.978 57.316 56.287 0.085 0.000 0.945 288 K CB -0.229 32.319 32.500 0.080 0.000 0.722 288 K HN 0.532 nan 8.250 nan 0.000 0.443 289 K N 1.418 121.845 120.400 0.045 0.000 2.032 289 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 289 K C 2.064 178.668 176.600 0.007 0.000 1.048 289 K CA 1.774 58.075 56.287 0.023 0.000 0.927 289 K CB -0.103 32.410 32.500 0.021 0.000 0.712 289 K HN 0.239 nan 8.250 nan 0.000 0.441 290 Q N -0.586 119.225 119.800 0.018 0.000 2.084 290 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 290 Q C 2.029 177.995 176.000 -0.056 0.000 0.978 290 Q CA 1.680 57.474 55.803 -0.016 0.000 0.844 290 Q CB 0.004 28.752 28.738 0.016 0.000 0.898 290 Q HN 0.144 nan 8.270 nan 0.000 0.426 291 V N 0.604 120.507 119.914 -0.019 0.000 2.343 291 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 291 V C 1.988 178.048 176.094 -0.057 0.000 1.051 291 V CA 1.242 63.518 62.300 -0.041 0.000 1.036 291 V CB -0.330 31.512 31.823 0.033 0.000 0.654 291 V HN 0.293 nan 8.190 nan 0.000 0.451 292 L N -0.683 120.525 121.223 -0.025 0.000 2.240 292 L HA 0.022 4.362 4.340 -0.000 0.000 0.211 292 L C 2.429 179.288 176.870 -0.019 0.000 1.106 292 L CA 1.565 56.395 54.840 -0.018 0.000 0.793 292 L CB -0.953 41.111 42.059 0.008 0.000 0.927 292 L HN 0.207 nan 8.230 nan 0.000 0.446 293 R N -1.757 118.718 120.500 -0.042 0.000 2.075 293 R HA -0.114 4.226 4.340 -0.000 0.000 0.226 293 R C 2.129 178.391 176.300 -0.063 0.000 1.114 293 R CA 1.107 57.166 56.100 -0.068 0.000 0.972 293 R CB -0.267 29.986 30.300 -0.078 0.000 0.869 293 R HN 0.159 nan 8.270 nan 0.000 0.437 294 M N 1.338 120.882 119.600 -0.092 0.000 2.149 294 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 294 M C 1.934 178.150 176.300 -0.140 0.000 1.064 294 M CA 1.717 56.936 55.300 -0.136 0.000 1.102 294 M CB -0.206 32.269 32.600 -0.209 0.000 1.369 294 M HN 0.092 nan 8.290 nan 0.000 0.408 295 E N -1.430 118.701 120.200 -0.114 0.000 2.058 295 E HA -0.322 4.028 4.350 -0.000 0.000 0.194 295 E C 2.080 178.628 176.600 -0.086 0.000 0.997 295 E CA 1.852 58.177 56.400 -0.125 0.000 0.801 295 E CB -0.470 29.165 29.700 -0.108 0.000 0.746 295 E HN 0.819 nan 8.360 nan 0.000 0.450 296 H N -0.398 118.597 119.070 -0.125 0.000 2.352 296 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 296 H C 2.268 177.539 175.328 -0.095 0.000 1.097 296 H CA 1.522 57.510 56.048 -0.101 0.000 1.311 296 H CB -0.019 29.720 29.762 -0.038 0.000 1.377 296 H HN 0.236 nan 8.280 nan 0.000 0.504 297 L N 0.318 121.651 121.223 0.182 0.000 1.994 297 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 297 L C 2.412 179.355 176.870 0.121 0.000 1.071 297 L CA 1.369 56.304 54.840 0.157 0.000 0.745 297 L CB -0.732 41.406 42.059 0.132 0.000 0.892 297 L HN 0.270 nan 8.230 nan 0.000 0.431 298 V N -0.396 119.489 119.914 -0.047 0.000 2.332 298 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 298 V C 2.597 178.596 176.094 -0.160 0.000 1.055 298 V CA 1.992 64.224 62.300 -0.113 0.000 1.038 298 V CB -0.609 30.999 31.823 -0.359 0.000 0.651 298 V HN 0.439 nan 8.190 nan 0.000 0.450 299 L N -0.061 120.970 121.223 -0.320 0.000 2.079 299 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 299 L C 2.705 179.289 176.870 -0.476 0.000 1.081 299 L CA 1.783 56.239 54.840 -0.640 0.000 0.752 299 L CB -0.594 40.816 42.059 -1.083 0.000 0.896 299 L HN 0.316 nan 8.230 nan 0.000 0.433 300 K N 0.228 120.503 120.400 -0.208 0.000 2.031 300 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 300 K C 1.951 178.549 176.600 -0.004 0.000 1.049 300 K CA 1.457 57.723 56.287 -0.036 0.000 0.939 300 K CB -0.094 32.440 32.500 0.055 0.000 0.717 300 K HN 0.155 nan 8.250 nan 0.000 0.438 301 V N 1.836 121.761 119.914 0.018 0.000 2.427 301 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 301 V C 2.212 178.293 176.094 -0.022 0.000 1.051 301 V CA 1.223 63.522 62.300 -0.001 0.000 1.048 301 V CB -0.224 31.603 31.823 0.007 0.000 0.666 301 V HN 0.269 nan 8.190 nan 0.000 0.456 302 L N 0.688 121.885 121.223 -0.044 0.000 2.591 302 L HA 0.071 4.411 4.340 -0.000 0.000 0.228 302 L C 1.415 178.243 176.870 -0.070 0.000 1.133 302 L CA 0.815 55.604 54.840 -0.086 0.000 0.880 302 L CB -0.937 41.008 42.059 -0.190 0.000 1.033 302 L HN 0.681 nan 8.230 nan 0.000 0.450 303 T N -3.969 110.574 114.554 -0.019 0.000 3.935 303 T HA -0.340 4.010 4.350 -0.000 0.000 0.346 303 T C 0.456 175.297 174.700 0.235 0.000 0.758 303 T CA 0.839 63.003 62.100 0.107 0.000 1.874 303 T CB -2.700 66.210 68.868 0.070 0.000 1.875 303 T HN 0.377 nan 8.240 nan 0.000 0.802 304 F N -1.169 118.717 119.950 -0.106 0.000 2.884 304 F HA -0.141 4.386 4.527 0.000 0.000 0.294 304 F C 0.447 176.172 175.800 -0.125 0.000 0.723 304 F CA 1.036 58.966 58.000 -0.116 0.000 1.294 304 F CB -1.467 37.487 39.000 -0.077 0.000 1.551 304 F HN 0.463 nan 8.300 nan 0.000 0.363 305 D N 1.879 122.259 120.400 -0.033 0.000 2.468 305 D HA 0.370 5.010 4.640 -0.000 0.000 0.218 305 D C 1.118 177.307 176.300 -0.186 0.000 1.155 305 D CA -0.041 53.925 54.000 -0.057 0.000 0.924 305 D CB 0.554 41.340 40.800 -0.022 0.000 1.029 305 D HN 0.310 nan 8.370 nan 0.000 0.515 306 L N 0.409 121.484 121.223 -0.247 0.000 2.672 306 L HA 0.206 4.546 4.340 -0.000 0.000 0.236 306 L C 1.346 177.884 176.870 -0.554 0.000 1.092 306 L CA 0.090 54.639 54.840 -0.484 0.000 0.887 306 L CB 0.381 42.104 42.059 -0.559 0.000 1.168 306 L HN 0.177 nan 8.230 nan 0.000 0.502 307 A N 1.480 124.041 122.820 -0.431 0.000 3.077 307 A HA 0.541 4.861 4.320 -0.000 0.000 0.255 307 A C 0.737 178.271 177.584 -0.084 0.000 1.728 307 A CA -0.138 51.732 52.037 -0.279 0.000 1.383 307 A CB -0.748 18.323 19.000 0.119 0.000 1.097 307 A HN 0.207 nan 8.150 nan 0.000 0.634 308 A N 1.836 124.614 122.820 -0.070 0.000 2.388 308 A HA 0.600 4.919 4.320 -0.000 0.000 0.257 308 A C -2.430 175.148 177.584 -0.009 0.000 1.095 308 A CA -1.316 50.719 52.037 -0.003 0.000 0.791 308 A CB -0.100 18.940 19.000 0.067 0.000 1.029 308 A HN 0.442 nan 8.150 nan 0.000 0.489 309 P HA 0.267 nan 4.420 nan 0.000 0.269 309 P C 0.003 177.344 177.300 0.069 0.000 1.209 309 P CA 0.313 63.415 63.100 0.002 0.000 0.776 309 P CB 0.887 32.632 31.700 0.075 0.000 0.876 310 T N -2.171 112.411 114.554 0.047 0.000 2.865 310 T HA 0.300 4.650 4.350 -0.000 0.000 0.294 310 T C 0.868 175.649 174.700 0.136 0.000 1.119 310 T CA -0.727 61.426 62.100 0.088 0.000 1.007 310 T CB 0.609 69.487 68.868 0.015 0.000 1.225 310 T HN -0.053 nan 8.240 nan 0.000 0.515 311 V N 1.419 121.406 119.914 0.121 0.000 2.295 311 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 311 V C 2.812 178.838 176.094 -0.113 0.000 1.049 311 V CA 2.595 64.940 62.300 0.075 0.000 1.024 311 V CB -1.277 30.613 31.823 0.111 0.000 0.648 311 V HN 1.031 nan 8.190 nan 0.000 0.447 312 N N 0.114 118.596 118.700 -0.362 0.000 2.060 312 N HA -0.285 4.455 4.740 -0.000 0.000 0.195 312 N C 1.889 177.212 175.510 -0.312 0.000 1.028 312 N CA 2.212 55.024 53.050 -0.396 0.000 0.861 312 N CB -0.228 37.928 38.487 -0.552 0.000 1.029 312 N HN 0.569 nan 8.380 nan 0.000 0.428 313 Q N -1.411 118.224 119.800 -0.276 0.000 2.135 313 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 313 Q C 1.736 177.437 176.000 -0.498 0.000 0.981 313 Q CA 1.597 57.189 55.803 -0.352 0.000 0.856 313 Q CB -0.194 28.322 28.738 -0.372 0.000 0.902 313 Q HN 0.462 nan 8.270 nan 0.000 0.425 314 F N 0.196 119.937 119.950 -0.347 0.000 2.128 314 F HA -0.148 4.379 4.527 -0.000 0.000 0.295 314 F C 2.026 177.227 175.800 -0.998 0.000 1.100 314 F CA 0.865 58.525 58.000 -0.568 0.000 1.260 314 F CB -0.381 38.330 39.000 -0.481 0.000 1.009 314 F HN 0.007 nan 8.300 nan 0.000 0.476 315 L N -0.715 120.113 121.223 -0.658 0.000 2.043 315 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 315 L C 2.462 178.566 176.870 -1.276 0.000 1.075 315 L CA 1.775 56.109 54.840 -0.844 0.000 0.752 315 L CB -1.046 40.633 42.059 -0.635 0.000 0.891 315 L HN 0.164 nan 8.230 nan 0.000 0.432 316 T N -0.990 112.996 114.554 -0.947 0.000 2.746 316 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 316 T C 1.868 176.348 174.700 -0.366 0.000 1.039 316 T CA 1.362 63.058 62.100 -0.674 0.000 1.142 316 T CB -0.076 68.577 68.868 -0.358 0.000 0.866 316 T HN 0.427 nan 8.240 nan 0.000 0.444 317 Q N -0.557 119.045 119.800 -0.330 0.000 2.119 317 Q HA -0.084 4.256 4.340 -0.000 0.000 0.201 317 Q C 1.982 177.995 176.000 0.022 0.000 0.972 317 Q CA 1.155 56.875 55.803 -0.138 0.000 0.847 317 Q CB -0.175 28.521 28.738 -0.071 0.000 0.903 317 Q HN 0.557 nan 8.270 nan 0.000 0.433 318 Y N -0.580 119.554 120.300 -0.276 0.000 2.314 318 Y HA -0.125 4.425 4.550 -0.000 0.000 0.293 318 Y C 1.994 177.630 175.900 -0.440 0.000 1.129 318 Y CA -0.008 57.822 58.100 -0.451 0.000 1.201 318 Y CB -0.623 37.465 38.460 -0.622 0.000 0.999 318 Y HN 0.077 nan 8.280 nan 0.000 0.541 319 F N -0.002 119.815 119.950 -0.222 0.000 2.154 319 F HA -0.228 4.299 4.527 -0.000 0.000 0.301 319 F C 2.180 177.988 175.800 0.012 0.000 1.087 319 F CA 0.650 58.605 58.000 -0.076 0.000 1.274 319 F CB -1.561 37.454 39.000 0.025 0.000 1.009 319 F HN 0.047 nan 8.300 nan 0.000 0.485 320 L N -0.994 120.355 121.223 0.210 0.000 2.549 320 L HA -0.199 4.141 4.340 -0.000 0.000 0.230 320 L C 1.794 178.664 176.870 -0.000 0.000 1.162 320 L CA 0.907 55.807 54.840 0.099 0.000 0.834 320 L CB -0.659 41.429 42.059 0.047 0.000 0.947 320 L HN 0.282 nan 8.230 nan 0.000 0.452 321 H N -0.790 118.287 119.070 0.012 0.000 2.529 321 H HA 0.187 4.743 4.556 -0.000 0.000 0.277 321 H C 0.373 175.760 175.328 0.098 0.000 1.004 321 H CA -0.163 55.885 56.048 0.001 0.000 1.167 321 H CB 0.480 30.176 29.762 -0.109 0.000 1.445 321 H HN 0.473 nan 8.280 nan 0.000 0.554 322 Q N 0.916 120.866 119.800 0.250 0.000 2.354 322 Q HA 0.159 4.499 4.340 -0.000 0.000 0.244 322 Q C -0.001 176.074 176.000 0.124 0.000 0.969 322 Q CA 0.002 55.956 55.803 0.253 0.000 0.885 322 Q CB 1.174 30.061 28.738 0.249 0.000 1.241 322 Q HN 0.080 nan 8.270 nan 0.000 0.461 323 Q N 2.295 122.154 119.800 0.098 0.000 3.255 323 Q HA 0.303 4.642 4.340 -0.000 0.000 0.231 323 Q C -2.285 173.736 176.000 0.034 0.000 0.935 323 Q CA -1.269 54.566 55.803 0.053 0.000 0.714 323 Q CB 1.278 30.044 28.738 0.048 0.000 1.345 323 Q HN 0.594 nan 8.270 nan 0.000 0.463 324 P HA 0.546 nan 4.420 nan 0.000 0.297 324 P C -0.591 176.726 177.300 0.030 0.000 1.307 324 P CA -0.625 62.489 63.100 0.023 0.000 0.773 324 P CB 0.550 32.254 31.700 0.008 0.000 1.265 325 A N 0.882 123.716 122.820 0.024 0.000 2.520 325 A HA 0.199 4.519 4.320 -0.000 0.000 0.235 325 A C 0.386 177.954 177.584 -0.026 0.000 1.065 325 A CA 0.204 52.248 52.037 0.011 0.000 0.764 325 A CB -0.761 18.242 19.000 0.005 0.000 1.002 325 A HN 0.638 nan 8.150 nan 0.000 0.502 326 N N 1.252 119.916 118.700 -0.060 0.000 2.558 326 N HA 0.142 4.882 4.740 -0.000 0.000 0.285 326 N C 0.294 175.703 175.510 -0.169 0.000 1.112 326 N CA -0.505 52.487 53.050 -0.097 0.000 0.857 326 N CB 1.140 39.586 38.487 -0.067 0.000 1.376 326 N HN 0.467 nan 8.380 nan 0.000 0.526 327 C N 2.625 121.784 119.300 -0.235 0.000 2.411 327 C HA -0.064 4.396 4.460 -0.000 0.000 0.279 327 C C 2.312 177.090 174.990 -0.353 0.000 1.288 327 C CA 0.760 59.553 59.018 -0.376 0.000 1.764 327 C CB -0.449 26.856 27.740 -0.724 0.000 1.974 327 C HN 0.701 nan 8.230 nan 0.000 0.498 328 K N 0.248 120.492 120.400 -0.260 0.000 2.057 328 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 328 K C 1.889 178.463 176.600 -0.044 0.000 1.050 328 K CA 1.038 57.263 56.287 -0.104 0.000 0.935 328 K CB -0.193 32.265 32.500 -0.071 0.000 0.715 328 K HN 0.311 nan 8.250 nan 0.000 0.439 329 V N 1.776 121.640 119.914 -0.083 0.000 2.261 329 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 329 V C 1.940 177.996 176.094 -0.064 0.000 1.047 329 V CA 1.828 64.092 62.300 -0.061 0.000 1.015 329 V CB -0.418 31.363 31.823 -0.069 0.000 0.642 329 V HN 0.351 nan 8.190 nan 0.000 0.446 330 E N 0.372 120.404 120.200 -0.281 0.000 2.023 330 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 330 E C 2.392 179.018 176.600 0.043 0.000 1.003 330 E CA 1.798 57.850 56.400 -0.581 0.000 0.809 330 E CB -0.370 28.806 29.700 -0.874 0.000 0.755 330 E HN 0.498 nan 8.360 nan 0.000 0.449 331 S N 1.041 116.840 115.700 0.164 0.000 2.383 331 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 331 S C 1.928 176.732 174.600 0.340 0.000 1.030 331 S CA 0.811 59.252 58.200 0.402 0.000 1.002 331 S CB -0.203 63.312 63.200 0.525 0.000 0.829 331 S HN 0.126 nan 8.310 nan 0.000 0.467 332 L N 1.548 122.890 121.223 0.199 0.000 2.156 332 L HA 0.132 4.472 4.340 -0.000 0.000 0.208 332 L C 2.289 179.239 176.870 0.134 0.000 1.095 332 L CA 1.505 56.431 54.840 0.144 0.000 0.770 332 L CB -0.904 41.203 42.059 0.081 0.000 0.914 332 L HN 0.236 nan 8.230 nan 0.000 0.439 333 A N -0.795 122.150 122.820 0.210 0.000 1.930 333 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 333 A C 2.255 179.973 177.584 0.224 0.000 1.175 333 A CA 1.945 54.150 52.037 0.279 0.000 0.627 333 A CB -0.486 18.867 19.000 0.588 0.000 0.815 333 A HN 0.492 nan 8.150 nan 0.000 0.443 334 M N -1.966 117.811 119.600 0.295 0.000 2.117 334 M HA -0.063 4.417 4.480 -0.000 0.000 0.262 334 M C 2.102 178.372 176.300 -0.051 0.000 1.065 334 M CA 1.701 57.136 55.300 0.224 0.000 1.114 334 M CB -0.433 32.415 32.600 0.414 0.000 1.361 334 M HN 0.545 nan 8.290 nan 0.000 0.408 335 F N 1.447 121.073 119.950 -0.540 0.000 2.126 335 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 335 F C 1.768 177.241 175.800 -0.545 0.000 1.096 335 F CA 1.665 59.013 58.000 -1.087 0.000 1.255 335 F CB -0.357 38.035 39.000 -1.014 0.000 0.997 335 F HN -0.022 nan 8.300 nan 0.000 0.479 336 L N -0.263 120.637 121.223 -0.538 0.000 2.072 336 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 336 L C 2.836 179.471 176.870 -0.393 0.000 1.079 336 L CA 1.211 55.721 54.840 -0.550 0.000 0.752 336 L CB -1.566 40.287 42.059 -0.343 0.000 0.906 336 L HN 0.308 nan 8.230 nan 0.000 0.436 337 G N -0.644 108.032 108.800 -0.207 0.000 2.408 337 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 337 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 337 G C 1.490 176.329 174.900 -0.102 0.000 1.150 337 G CA 0.563 45.607 45.100 -0.094 0.000 0.776 337 G HN 0.371 nan 8.290 nan 0.000 0.542 338 E N -0.179 119.932 120.200 -0.148 0.000 2.072 338 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 338 E C 2.543 178.941 176.600 -0.337 0.000 0.985 338 E CA 0.305 56.589 56.400 -0.194 0.000 0.801 338 E CB -0.149 29.478 29.700 -0.122 0.000 0.750 338 E HN 0.413 nan 8.360 nan 0.000 0.452 339 L N 0.751 121.683 121.223 -0.485 0.000 2.127 339 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 339 L C 2.655 179.266 176.870 -0.432 0.000 1.089 339 L CA 1.338 55.889 54.840 -0.482 0.000 0.757 339 L CB -0.542 41.160 42.059 -0.596 0.000 0.899 339 L HN 0.238 nan 8.230 nan 0.000 0.434 340 S N -0.101 115.267 115.700 -0.553 0.000 2.447 340 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 340 S C 1.890 176.288 174.600 -0.337 0.000 1.006 340 S CA 0.583 58.298 58.200 -0.808 0.000 0.957 340 S CB -0.509 62.066 63.200 -1.040 0.000 0.773 340 S HN 0.409 nan 8.310 nan 0.000 0.507 341 L N 0.636 121.704 121.223 -0.258 0.000 2.191 341 L HA -0.036 4.304 4.340 -0.000 0.000 0.212 341 L C 2.362 179.187 176.870 -0.076 0.000 1.103 341 L CA 0.815 55.556 54.840 -0.164 0.000 0.769 341 L CB -0.571 41.329 42.059 -0.266 0.000 0.908 341 L HN 0.361 nan 8.230 nan 0.000 0.438 342 I N -0.767 119.749 120.570 -0.091 0.000 2.406 342 I HA -0.097 4.073 4.170 -0.000 0.000 0.249 342 I C 0.329 176.490 176.117 0.074 0.000 1.122 342 I CA 1.093 62.376 61.300 -0.028 0.000 1.431 342 I CB -0.392 37.532 38.000 -0.128 0.000 1.087 342 I HN 0.168 nan 8.210 nan 0.000 0.424 343 D N 1.467 121.944 120.400 0.129 0.000 2.477 343 D HA 0.354 4.994 4.640 -0.000 0.000 0.239 343 D C 1.139 177.565 176.300 0.210 0.000 1.102 343 D CA -0.004 54.122 54.000 0.211 0.000 0.901 343 D CB 1.853 42.839 40.800 0.311 0.000 1.026 343 D HN 0.009 nan 8.370 nan 0.000 0.515 344 A N 2.278 125.160 122.820 0.104 0.000 1.940 344 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 344 A C 1.065 178.637 177.584 -0.020 0.000 1.176 344 A CA 1.163 53.224 52.037 0.039 0.000 0.631 344 A CB 0.009 18.981 19.000 -0.047 0.000 0.814 344 A HN 0.377 nan 8.150 nan 0.000 0.446 345 D N -1.029 119.348 120.400 -0.038 0.000 2.373 345 D HA 0.380 5.020 4.640 -0.000 0.000 0.227 345 D C -2.056 174.189 176.300 -0.092 0.000 1.091 345 D CA -2.147 51.797 54.000 -0.094 0.000 0.840 345 D CB 1.426 42.173 40.800 -0.089 0.000 1.060 345 D HN 0.105 nan 8.370 nan 0.000 0.502 346 P HA 0.091 nan 4.420 nan 0.000 0.275 346 P C 0.327 177.409 177.300 -0.363 0.000 1.310 346 P CA 0.042 62.928 63.100 -0.356 0.000 0.904 346 P CB 0.079 31.537 31.700 -0.403 0.000 1.381 347 Y N -0.756 119.571 120.300 0.045 0.000 2.519 347 Y HA 0.057 4.607 4.550 -0.000 0.000 0.287 347 Y C 2.032 177.952 175.900 0.034 0.000 1.128 347 Y CA 0.083 58.258 58.100 0.126 0.000 1.282 347 Y CB -0.762 37.777 38.460 0.131 0.000 1.027 347 Y HN -0.181 nan 8.280 nan 0.000 0.551 348 L N 1.137 122.400 121.223 0.067 0.000 2.349 348 L HA -0.220 4.120 4.340 -0.000 0.000 0.220 348 L C 2.229 179.065 176.870 -0.057 0.000 1.130 348 L CA 1.647 56.498 54.840 0.019 0.000 0.791 348 L CB -0.753 41.286 42.059 -0.035 0.000 0.918 348 L HN 0.342 nan 8.230 nan 0.000 0.444 349 K N -2.443 117.832 120.400 -0.209 0.000 2.400 349 K HA -0.059 4.261 4.320 -0.000 0.000 0.194 349 K C -0.255 176.122 176.600 -0.372 0.000 1.033 349 K CA 0.193 56.272 56.287 -0.345 0.000 1.021 349 K CB -0.017 32.181 32.500 -0.504 0.000 0.808 349 K HN 0.068 nan 8.250 nan 0.000 0.505 350 Y N 1.479 121.778 120.300 -0.002 0.000 2.387 350 Y HA 0.361 4.911 4.550 -0.000 0.000 0.330 350 Y C 0.236 176.138 175.900 0.002 0.000 1.133 350 Y CA -1.348 56.748 58.100 -0.008 0.000 1.152 350 Y CB 1.096 39.567 38.460 0.019 0.000 1.215 350 Y HN -0.176 nan 8.280 nan 0.000 0.466 351 L N 4.575 125.878 121.223 0.133 0.000 2.436 351 L HA 0.181 4.521 4.340 -0.000 0.000 0.265 351 L C -1.413 175.469 176.870 0.020 0.000 1.168 351 L CA -1.617 53.253 54.840 0.050 0.000 0.815 351 L CB 0.799 42.858 42.059 0.000 0.000 1.109 351 L HN 0.467 nan 8.230 nan 0.000 0.462 352 P HA -0.209 nan 4.420 nan 0.000 0.216 352 P C 1.572 178.780 177.300 -0.153 0.000 1.153 352 P CA 1.556 64.669 63.100 0.021 0.000 0.858 352 P CB 0.113 31.918 31.700 0.176 0.000 0.789 353 S N -1.498 113.849 115.700 -0.590 0.000 2.399 353 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 353 S C 1.972 176.556 174.600 -0.026 0.000 1.022 353 S CA 1.431 59.201 58.200 -0.717 0.000 0.983 353 S CB -1.653 60.946 63.200 -1.003 0.000 0.803 353 S HN -0.026 nan 8.310 nan 0.000 0.480 354 V N 2.298 122.129 119.914 -0.138 0.000 2.346 354 V HA -0.026 4.094 4.120 -0.000 0.000 0.244 354 V C 2.498 178.485 176.094 -0.178 0.000 1.037 354 V CA 1.532 63.658 62.300 -0.290 0.000 1.029 354 V CB -0.679 30.957 31.823 -0.311 0.000 0.663 354 V HN 0.488 nan 8.190 nan 0.000 0.454 355 I N 0.735 121.252 120.570 -0.088 0.000 2.264 355 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 355 I C 2.654 178.783 176.117 0.020 0.000 1.111 355 I CA 1.659 62.928 61.300 -0.052 0.000 1.382 355 I CB -0.694 37.310 38.000 0.007 0.000 1.060 355 I HN 0.320 nan 8.210 nan 0.000 0.418 356 A N 1.166 124.040 122.820 0.089 0.000 1.898 356 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 356 A C 2.468 180.348 177.584 0.493 0.000 1.181 356 A CA 1.623 53.781 52.037 0.201 0.000 0.620 356 A CB -1.319 17.707 19.000 0.043 0.000 0.819 356 A HN 0.436 nan 8.150 nan 0.000 0.442 357 G N -0.047 109.055 108.800 0.504 0.000 2.553 357 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 357 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 357 G C 1.819 176.709 174.900 -0.016 0.000 1.195 357 G CA 1.996 47.186 45.100 0.151 0.000 0.779 357 G HN 0.853 nan 8.290 nan 0.000 0.577 358 A N 1.160 123.920 122.820 -0.100 0.000 1.865 358 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 358 A C 2.890 180.529 177.584 0.091 0.000 1.191 358 A CA 2.837 54.833 52.037 -0.068 0.000 0.623 358 A CB -1.062 17.855 19.000 -0.138 0.000 0.826 358 A HN 1.031 nan 8.150 nan 0.000 0.444 359 A N -1.261 121.629 122.820 0.117 0.000 1.883 359 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 359 A C 2.093 179.847 177.584 0.284 0.000 1.186 359 A CA 1.853 53.975 52.037 0.142 0.000 0.624 359 A CB -0.806 18.264 19.000 0.117 0.000 0.822 359 A HN 0.730 nan 8.150 nan 0.000 0.444 360 F N 0.214 120.355 119.950 0.319 0.000 2.102 360 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 360 F C 2.221 178.238 175.800 0.361 0.000 1.105 360 F CA 2.274 60.532 58.000 0.431 0.000 1.239 360 F CB -0.724 38.664 39.000 0.647 0.000 0.991 360 F HN 0.533 nan 8.300 nan 0.000 0.474 361 H N -0.419 118.781 119.070 0.216 0.000 2.353 361 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 361 H C 2.056 177.398 175.328 0.023 0.000 1.090 361 H CA 2.208 58.301 56.048 0.074 0.000 1.327 361 H CB -0.530 29.281 29.762 0.081 0.000 1.383 361 H HN 0.309 nan 8.280 nan 0.000 0.508 362 L N 0.404 121.620 121.223 -0.010 0.000 2.093 362 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 362 L C 2.410 179.274 176.870 -0.011 0.000 1.085 362 L CA 1.819 56.652 54.840 -0.012 0.000 0.755 362 L CB -1.254 40.863 42.059 0.097 0.000 0.904 362 L HN 0.419 nan 8.230 nan 0.000 0.435 363 A N -0.592 122.213 122.820 -0.024 0.000 1.877 363 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 363 A C 2.244 179.772 177.584 -0.094 0.000 1.186 363 A CA 1.999 54.024 52.037 -0.020 0.000 0.620 363 A CB -1.018 18.006 19.000 0.040 0.000 0.822 363 A HN 0.446 nan 8.150 nan 0.000 0.443 364 L N -1.948 119.134 121.223 -0.236 0.000 2.017 364 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 364 L C 2.332 179.098 176.870 -0.174 0.000 1.073 364 L CA 2.183 56.852 54.840 -0.285 0.000 0.745 364 L CB -0.846 40.904 42.059 -0.515 0.000 0.894 364 L HN 0.524 nan 8.230 nan 0.000 0.432 365 Y N -0.114 119.977 120.300 -0.348 0.000 2.181 365 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 365 Y C 2.448 178.273 175.900 -0.125 0.000 1.146 365 Y CA 2.255 60.196 58.100 -0.265 0.000 1.164 365 Y CB -0.631 37.583 38.460 -0.410 0.000 0.982 365 Y HN 0.207 nan 8.280 nan 0.000 0.515 366 T N -0.748 113.765 114.554 -0.068 0.000 2.746 366 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 366 T C 2.012 176.657 174.700 -0.092 0.000 1.039 366 T CA 1.693 63.767 62.100 -0.043 0.000 1.142 366 T CB -0.649 68.309 68.868 0.150 0.000 0.866 366 T HN 0.175 nan 8.240 nan 0.000 0.444 367 V N 1.628 121.494 119.914 -0.079 0.000 2.331 367 V HA -0.058 4.062 4.120 -0.000 0.000 0.242 367 V C 2.879 178.910 176.094 -0.104 0.000 1.034 367 V CA 1.988 64.245 62.300 -0.072 0.000 1.027 367 V CB -0.663 31.128 31.823 -0.053 0.000 0.667 367 V HN 0.683 nan 8.190 nan 0.000 0.457 368 T N -3.460 111.020 114.554 -0.123 0.000 3.014 368 T HA 0.332 4.682 4.350 -0.000 0.000 0.250 368 T C 1.559 176.176 174.700 -0.137 0.000 1.060 368 T CA 1.122 63.157 62.100 -0.108 0.000 1.040 368 T CB 0.908 69.730 68.868 -0.077 0.000 0.971 368 T HN 0.963 nan 8.240 nan 0.000 0.497 369 G N 0.996 109.656 108.800 -0.234 0.000 2.199 369 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.254 369 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.254 369 G C -0.028 174.845 174.900 -0.045 0.000 0.982 369 G CA 0.244 45.169 45.100 -0.292 0.000 0.632 369 G HN 0.691 nan 8.290 nan 0.000 0.529 370 Q N 0.097 119.894 119.800 -0.005 0.000 2.316 370 Q HA 0.704 5.044 4.340 -0.000 0.000 0.215 370 Q C 0.068 176.152 176.000 0.140 0.000 1.020 370 Q CA 0.043 55.889 55.803 0.071 0.000 0.970 370 Q CB 1.143 29.895 28.738 0.023 0.000 1.187 370 Q HN 0.227 nan 8.270 nan 0.000 0.546 371 S N -0.326 115.483 115.700 0.182 0.000 2.566 371 S HA 0.238 4.708 4.470 -0.000 0.000 0.298 371 S C -1.424 173.389 174.600 0.355 0.000 1.083 371 S CA -0.768 57.634 58.200 0.337 0.000 0.978 371 S CB 0.738 64.136 63.200 0.330 0.000 1.073 371 S HN 0.620 nan 8.310 nan 0.000 0.491 372 W N 5.853 127.347 121.300 0.323 0.000 2.505 372 W HA -0.070 4.590 4.660 -0.000 0.000 0.358 372 W C -2.496 174.109 176.519 0.143 0.000 0.929 372 W CA -0.384 57.091 57.345 0.216 0.000 0.983 372 W CB -0.051 29.485 29.460 0.126 0.000 1.057 372 W HN 0.363 nan 8.180 nan 0.000 0.582 373 P HA -0.073 nan 4.420 nan 0.000 0.274 373 P C 0.406 177.556 177.300 -0.250 0.000 1.237 373 P CA 0.336 63.358 63.100 -0.130 0.000 0.793 373 P CB 0.829 32.498 31.700 -0.051 0.000 0.977 374 E N 1.703 121.847 120.200 -0.094 0.000 2.153 374 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 374 E C 1.692 178.226 176.600 -0.110 0.000 0.988 374 E CA 2.182 58.540 56.400 -0.070 0.000 0.811 374 E CB -0.908 28.787 29.700 -0.010 0.000 0.746 374 E HN 0.393 nan 8.360 nan 0.000 0.466 375 S N 0.193 115.840 115.700 -0.088 0.000 2.399 375 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 375 S C 2.033 176.502 174.600 -0.218 0.000 1.022 375 S CA 1.159 59.342 58.200 -0.028 0.000 0.983 375 S CB -0.539 62.751 63.200 0.149 0.000 0.803 375 S HN 0.376 nan 8.310 nan 0.000 0.480 376 L N 0.468 121.364 121.223 -0.546 0.000 2.313 376 L HA 0.163 4.503 4.340 -0.000 0.000 0.214 376 L C 2.373 178.925 176.870 -0.530 0.000 1.119 376 L CA 0.583 54.881 54.840 -0.903 0.000 0.809 376 L CB -0.428 40.665 42.059 -1.610 0.000 0.933 376 L HN 0.342 nan 8.230 nan 0.000 0.449 377 I N -0.508 119.877 120.570 -0.308 0.000 2.202 377 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 377 I C 2.682 178.773 176.117 -0.042 0.000 1.091 377 I CA 1.152 62.454 61.300 0.003 0.000 1.368 377 I CB -0.371 37.670 38.000 0.069 0.000 1.058 377 I HN 0.216 nan 8.210 nan 0.000 0.410 378 R N 0.950 121.403 120.500 -0.078 0.000 2.080 378 R HA -0.222 4.118 4.340 -0.000 0.000 0.236 378 R C 2.416 178.669 176.300 -0.079 0.000 1.137 378 R CA 1.672 57.740 56.100 -0.053 0.000 0.943 378 R CB -0.387 29.893 30.300 -0.033 0.000 0.846 378 R HN 0.314 nan 8.270 nan 0.000 0.431 379 K N 0.215 120.523 120.400 -0.154 0.000 2.002 379 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 379 K C 1.989 178.452 176.600 -0.229 0.000 1.048 379 K CA 2.045 58.202 56.287 -0.217 0.000 0.930 379 K CB -0.029 32.253 32.500 -0.364 0.000 0.714 379 K HN 0.325 nan 8.250 nan 0.000 0.438 380 T N -4.194 110.222 114.554 -0.230 0.000 3.015 380 T HA 0.198 4.548 4.350 -0.000 0.000 0.250 380 T C 1.372 175.867 174.700 -0.342 0.000 1.057 380 T CA 0.750 62.709 62.100 -0.235 0.000 1.066 380 T CB 0.451 69.162 68.868 -0.261 0.000 0.959 380 T HN 0.425 nan 8.240 nan 0.000 0.488 381 G N 0.792 109.511 108.800 -0.135 0.000 2.184 381 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.264 381 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.264 381 G C -0.202 174.763 174.900 0.108 0.000 0.975 381 G CA 0.395 45.475 45.100 -0.032 0.000 0.642 381 G HN 0.615 nan 8.290 nan 0.000 0.536 382 Y N 1.527 121.927 120.300 0.168 0.000 2.320 382 Y HA 0.636 5.186 4.550 -0.000 0.000 0.324 382 Y C 1.124 177.154 175.900 0.217 0.000 1.190 382 Y CA -0.785 57.382 58.100 0.112 0.000 1.215 382 Y CB 1.294 39.763 38.460 0.014 0.000 1.221 382 Y HN 0.353 nan 8.280 nan 0.000 0.486 383 T N -1.500 113.165 114.554 0.186 0.000 2.907 383 T HA 0.369 4.719 4.350 -0.000 0.000 0.290 383 T C 0.694 175.273 174.700 -0.201 0.000 1.066 383 T CA -0.834 61.331 62.100 0.108 0.000 1.012 383 T CB 1.232 70.150 68.868 0.084 0.000 1.184 383 T HN 0.309 nan 8.240 nan 0.000 0.522 384 L N 0.650 121.760 121.223 -0.188 0.000 2.013 384 L HA -0.041 4.299 4.340 -0.000 0.000 0.212 384 L C 2.756 179.468 176.870 -0.263 0.000 1.073 384 L CA 1.966 56.611 54.840 -0.325 0.000 0.753 384 L CB -1.287 40.625 42.059 -0.245 0.000 0.890 384 L HN 0.939 nan 8.230 nan 0.000 0.432 385 E N -0.679 119.430 120.200 -0.152 0.000 2.049 385 E HA -0.225 4.124 4.350 -0.000 0.000 0.198 385 E C 2.399 178.920 176.600 -0.132 0.000 1.007 385 E CA 1.720 58.050 56.400 -0.117 0.000 0.809 385 E CB -0.241 29.422 29.700 -0.062 0.000 0.749 385 E HN 0.580 nan 8.360 nan 0.000 0.450 386 S N -0.375 115.248 115.700 -0.128 0.000 2.399 386 S HA -0.120 4.349 4.470 -0.000 0.000 0.231 386 S C 2.000 176.437 174.600 -0.272 0.000 1.022 386 S CA 1.081 59.189 58.200 -0.153 0.000 0.983 386 S CB -0.419 62.729 63.200 -0.086 0.000 0.803 386 S HN 0.319 nan 8.310 nan 0.000 0.480 387 L N 0.697 121.703 121.223 -0.362 0.000 2.313 387 L HA 0.119 4.459 4.340 -0.000 0.000 0.214 387 L C 2.741 179.405 176.870 -0.345 0.000 1.119 387 L CA 0.823 55.392 54.840 -0.452 0.000 0.809 387 L CB -0.450 41.232 42.059 -0.629 0.000 0.933 387 L HN 0.326 nan 8.230 nan 0.000 0.449 388 K N 0.746 120.985 120.400 -0.269 0.000 2.032 388 K HA -0.215 4.105 4.320 -0.000 0.000 0.218 388 K C -0.486 176.023 176.600 -0.152 0.000 1.054 388 K CA 2.161 58.330 56.287 -0.197 0.000 0.941 388 K CB -0.863 31.549 32.500 -0.148 0.000 0.720 388 K HN 0.177 nan 8.250 nan 0.000 0.449 389 P HA -0.198 nan 4.420 nan 0.000 0.216 389 P C 1.649 178.869 177.300 -0.133 0.000 1.153 389 P CA 1.261 64.334 63.100 -0.046 0.000 0.858 389 P CB -0.247 31.480 31.700 0.046 0.000 0.789 390 C N -0.878 118.160 119.300 -0.437 0.000 2.453 390 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 390 C C 2.676 177.447 174.990 -0.364 0.000 1.262 390 C CA 0.418 58.886 59.018 -0.917 0.000 1.718 390 C CB -2.011 25.084 27.740 -1.076 0.000 2.031 390 C HN 0.082 nan 8.230 nan 0.000 0.480 391 L N 0.886 121.957 121.223 -0.253 0.000 2.083 391 L HA -0.082 4.257 4.340 -0.000 0.000 0.209 391 L C 2.321 179.186 176.870 -0.009 0.000 1.083 391 L CA 2.090 56.859 54.840 -0.117 0.000 0.752 391 L CB -0.663 41.295 42.059 -0.168 0.000 0.899 391 L HN 0.262 nan 8.230 nan 0.000 0.433 392 M N -1.203 118.385 119.600 -0.020 0.000 2.175 392 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 392 M C 1.854 178.206 176.300 0.086 0.000 1.063 392 M CA 1.227 56.560 55.300 0.055 0.000 1.119 392 M CB -1.261 31.352 32.600 0.022 0.000 1.377 392 M HN 0.222 nan 8.290 nan 0.000 0.415 393 D N 0.411 120.839 120.400 0.047 0.000 2.084 393 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 393 D C 2.064 178.484 176.300 0.200 0.000 0.985 393 D CA 0.907 54.945 54.000 0.063 0.000 0.826 393 D CB -0.337 40.438 40.800 -0.042 0.000 0.978 393 D HN 0.143 nan 8.370 nan 0.000 0.456 394 L N 0.502 121.868 121.223 0.239 0.000 2.079 394 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 394 L C 2.207 179.232 176.870 0.259 0.000 1.081 394 L CA 1.661 56.648 54.840 0.244 0.000 0.752 394 L CB -0.612 41.513 42.059 0.110 0.000 0.896 394 L HN 0.126 nan 8.230 nan 0.000 0.433 395 H N -0.978 118.173 119.070 0.135 0.000 2.352 395 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 395 H C 2.081 177.499 175.328 0.151 0.000 1.097 395 H CA 1.810 57.955 56.048 0.161 0.000 1.311 395 H CB 0.144 29.968 29.762 0.104 0.000 1.377 395 H HN 0.361 nan 8.280 nan 0.000 0.504 396 Q N -0.688 119.152 119.800 0.067 0.000 2.230 396 Q HA -0.042 4.298 4.340 -0.000 0.000 0.202 396 Q C 2.267 178.310 176.000 0.071 0.000 0.963 396 Q CA 1.375 57.167 55.803 -0.019 0.000 0.866 396 Q CB -0.316 28.423 28.738 0.002 0.000 0.931 396 Q HN 0.489 nan 8.270 nan 0.000 0.452 397 T N 0.884 115.533 114.554 0.158 0.000 2.701 397 T HA -0.147 4.203 4.350 -0.000 0.000 0.263 397 T C 1.549 176.357 174.700 0.181 0.000 1.040 397 T CA 1.080 63.283 62.100 0.172 0.000 1.147 397 T CB -0.404 68.583 68.868 0.197 0.000 0.865 397 T HN 0.214 nan 8.240 nan 0.000 0.426 398 Y N 1.936 122.258 120.300 0.037 0.000 2.081 398 Y HA -0.108 4.442 4.550 -0.000 0.000 0.280 398 Y C 2.127 178.071 175.900 0.074 0.000 1.163 398 Y CA 0.827 58.968 58.100 0.067 0.000 1.135 398 Y CB -0.998 37.543 38.460 0.134 0.000 0.970 398 Y HN 0.158 nan 8.280 nan 0.000 0.498 399 L N -0.283 120.954 121.223 0.024 0.000 2.079 399 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 399 L C 2.081 178.948 176.870 -0.006 0.000 1.081 399 L CA 1.912 56.697 54.840 -0.091 0.000 0.752 399 L CB -0.374 41.573 42.059 -0.186 0.000 0.896 399 L HN 0.091 nan 8.230 nan 0.000 0.433 400 K N -0.969 119.462 120.400 0.052 0.000 2.358 400 K HA 0.212 4.532 4.320 -0.000 0.000 0.197 400 K C 1.962 178.641 176.600 0.132 0.000 1.025 400 K CA 0.406 56.738 56.287 0.074 0.000 1.104 400 K CB 0.350 32.894 32.500 0.073 0.000 0.855 400 K HN 0.161 nan 8.250 nan 0.000 0.531 401 A N 2.679 125.593 122.820 0.156 0.000 1.903 401 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 401 A C -0.647 177.044 177.584 0.178 0.000 1.191 401 A CA 1.478 53.620 52.037 0.176 0.000 0.638 401 A CB -1.400 17.740 19.000 0.233 0.000 0.823 401 A HN 0.135 nan 8.150 nan 0.000 0.451 402 P HA -0.041 nan 4.420 nan 0.000 0.231 402 P C 0.765 178.130 177.300 0.109 0.000 1.158 402 P CA 1.173 64.347 63.100 0.125 0.000 0.763 402 P CB 0.098 31.854 31.700 0.092 0.000 0.805 403 Q N -3.256 116.613 119.800 0.115 0.000 2.189 403 Q HA 0.079 4.419 4.340 -0.000 0.000 0.223 403 Q C 0.498 176.558 176.000 0.100 0.000 0.828 403 Q CA -0.115 55.740 55.803 0.086 0.000 0.967 403 Q CB -0.121 28.649 28.738 0.053 0.000 1.139 403 Q HN 0.307 nan 8.270 nan 0.000 0.497 404 H N -0.417 118.683 119.070 0.049 0.000 2.871 404 H HA 0.129 4.685 4.556 -0.000 0.000 0.355 404 H C 0.827 176.183 175.328 0.047 0.000 1.092 404 H CA 0.861 56.937 56.048 0.047 0.000 1.420 404 H CB 1.355 31.148 29.762 0.051 0.000 1.400 404 H HN 0.268 nan 8.280 nan 0.000 0.604 405 A N 4.554 127.379 122.820 0.009 0.000 1.933 405 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 405 A C 0.948 178.664 177.584 0.220 0.000 1.175 405 A CA 0.920 53.009 52.037 0.087 0.000 0.628 405 A CB -0.045 18.949 19.000 -0.009 0.000 0.814 405 A HN 0.681 nan 8.150 nan 0.000 0.444 406 Q N -0.201 119.871 119.800 0.453 0.000 2.267 406 Q HA 0.444 4.784 4.340 -0.000 0.000 0.255 406 Q C 0.095 176.188 176.000 0.154 0.000 0.923 406 Q CA 0.153 56.111 55.803 0.259 0.000 0.925 406 Q CB 1.274 30.132 28.738 0.201 0.000 1.195 406 Q HN 0.355 nan 8.270 nan 0.000 0.417 407 Q N 0.460 120.329 119.800 0.115 0.000 2.103 407 Q HA 0.200 4.540 4.340 -0.000 0.000 0.219 407 Q C 0.461 176.523 176.000 0.104 0.000 0.784 407 Q CA 0.081 55.948 55.803 0.106 0.000 1.014 407 Q CB 0.942 29.748 28.738 0.112 0.000 1.183 407 Q HN 0.546 nan 8.270 nan 0.000 0.469 408 S N 0.638 116.393 115.700 0.092 0.000 2.423 408 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 408 S C 1.898 176.570 174.600 0.121 0.000 1.014 408 S CA 0.716 58.972 58.200 0.094 0.000 0.965 408 S CB 0.036 63.282 63.200 0.077 0.000 0.785 408 S HN 0.322 nan 8.310 nan 0.000 0.495 409 I N 1.127 121.772 120.570 0.126 0.000 2.286 409 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 409 I C 2.679 179.040 176.117 0.407 0.000 1.104 409 I CA 1.014 62.450 61.300 0.227 0.000 1.397 409 I CB -0.258 37.772 38.000 0.051 0.000 1.072 409 I HN 0.123 nan 8.210 nan 0.000 0.417 410 R N 0.794 121.500 120.500 0.343 0.000 2.083 410 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 410 R C 2.302 178.724 176.300 0.204 0.000 1.137 410 R CA 1.610 57.921 56.100 0.351 0.000 0.951 410 R CB -0.260 30.200 30.300 0.266 0.000 0.851 410 R HN 0.423 nan 8.270 nan 0.000 0.434 411 E N 0.674 120.969 120.200 0.158 0.000 2.077 411 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 411 E C 1.879 178.541 176.600 0.102 0.000 0.989 411 E CA 0.998 57.463 56.400 0.108 0.000 0.800 411 E CB -0.224 29.528 29.700 0.086 0.000 0.746 411 E HN 0.347 nan 8.360 nan 0.000 0.452 412 K N 0.668 121.141 120.400 0.122 0.000 2.032 412 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 412 K C 1.676 178.282 176.600 0.009 0.000 1.048 412 K CA 1.365 57.687 56.287 0.059 0.000 0.927 412 K CB -0.239 32.279 32.500 0.030 0.000 0.712 412 K HN 0.082 nan 8.250 nan 0.000 0.441 413 Y N 0.884 121.186 120.300 0.003 0.000 2.529 413 Y HA 0.078 4.628 4.550 -0.000 0.000 0.290 413 Y C 1.488 177.356 175.900 -0.053 0.000 1.177 413 Y CA 0.540 58.608 58.100 -0.053 0.000 1.305 413 Y CB 0.352 38.680 38.460 -0.221 0.000 1.047 413 Y HN 0.053 nan 8.280 nan 0.000 0.522 414 K N -0.029 120.416 120.400 0.076 0.000 2.432 414 K HA -0.066 4.254 4.320 -0.000 0.000 0.196 414 K C 0.709 177.330 176.600 0.034 0.000 1.038 414 K CA 0.027 56.336 56.287 0.037 0.000 0.986 414 K CB 0.048 32.568 32.500 0.033 0.000 0.782 414 K HN 0.161 nan 8.250 nan 0.000 0.485 415 N N 0.609 119.339 118.700 0.050 0.000 2.482 415 N HA -0.054 4.685 4.740 -0.000 0.000 0.260 415 N C 0.880 176.357 175.510 -0.056 0.000 1.236 415 N CA 0.208 53.257 53.050 -0.002 0.000 0.938 415 N CB 1.288 39.775 38.487 0.000 0.000 1.128 415 N HN 0.040 nan 8.380 nan 0.000 0.448 416 S N 2.540 118.173 115.700 -0.111 0.000 2.447 416 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 416 S C 1.665 176.054 174.600 -0.353 0.000 1.006 416 S CA 0.801 58.902 58.200 -0.166 0.000 0.957 416 S CB -0.060 63.068 63.200 -0.120 0.000 0.773 416 S HN 0.701 nan 8.310 nan 0.000 0.507 417 K N 0.538 120.690 120.400 -0.413 0.000 2.152 417 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 417 K C 0.072 176.143 176.600 -0.882 0.000 1.048 417 K CA 1.284 57.172 56.287 -0.666 0.000 0.933 417 K CB -0.173 31.864 32.500 -0.771 0.000 0.721 417 K HN 0.627 nan 8.250 nan 0.000 0.447 418 Y N 0.083 120.195 120.300 -0.314 0.000 2.774 418 Y HA 0.201 4.751 4.550 -0.000 0.000 0.305 418 Y C -0.633 175.255 175.900 -0.021 0.000 1.067 418 Y CA -0.614 57.396 58.100 -0.150 0.000 1.304 418 Y CB -0.356 37.998 38.460 -0.177 0.000 1.209 418 Y HN 0.183 nan 8.280 nan 0.000 0.543 419 H N -1.095 118.010 119.070 0.058 0.000 2.740 419 H HA -0.218 4.338 4.556 -0.000 0.000 0.306 419 H C 1.768 177.120 175.328 0.039 0.000 1.096 419 H CA 0.893 56.962 56.048 0.036 0.000 1.155 419 H CB -1.502 28.279 29.762 0.032 0.000 1.367 419 H HN 0.699 nan 8.280 nan 0.000 0.387 420 G N -0.827 108.028 108.800 0.091 0.000 2.187 420 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.261 420 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.261 420 G C 1.359 176.273 174.900 0.023 0.000 1.000 420 G CA 1.115 46.246 45.100 0.051 0.000 0.718 420 G HN 1.169 nan 8.290 nan 0.000 0.519 421 V N -1.087 118.854 119.914 0.044 0.000 2.453 421 V HA -0.163 3.957 4.120 -0.000 0.000 0.252 421 V C 2.815 178.747 176.094 -0.270 0.000 1.068 421 V CA 2.868 65.141 62.300 -0.044 0.000 1.070 421 V CB -1.015 30.823 31.823 0.024 0.000 0.664 421 V HN 1.370 nan 8.190 nan 0.000 0.461 422 S N 0.435 115.825 115.700 -0.516 0.000 2.469 422 S HA -0.001 4.469 4.470 -0.000 0.000 0.238 422 S C 1.799 176.288 174.600 -0.185 0.000 0.998 422 S CA 1.613 59.387 58.200 -0.710 0.000 0.957 422 S CB -0.802 61.967 63.200 -0.719 0.000 0.764 422 S HN 0.651 nan 8.310 nan 0.000 0.514 423 L N 0.377 121.545 121.223 -0.091 0.000 2.313 423 L HA 0.240 4.580 4.340 -0.000 0.000 0.214 423 L C 0.930 177.810 176.870 0.016 0.000 1.119 423 L CA 0.121 54.953 54.840 -0.013 0.000 0.809 423 L CB -0.493 41.565 42.059 -0.002 0.000 0.933 423 L HN 0.286 nan 8.230 nan 0.000 0.449 424 L N 0.592 121.833 121.223 0.030 0.000 2.506 424 L HA -0.074 4.266 4.340 -0.000 0.000 0.281 424 L C 0.384 177.300 176.870 0.077 0.000 1.228 424 L CA 0.306 55.186 54.840 0.066 0.000 0.850 424 L CB -0.023 42.098 42.059 0.103 0.000 1.110 424 L HN 0.208 nan 8.230 nan 0.000 0.496 425 N N 3.305 122.024 118.700 0.032 0.000 2.430 425 N HA 0.193 4.933 4.740 -0.000 0.000 0.265 425 N C -2.283 173.174 175.510 -0.088 0.000 1.100 425 N CA -1.310 51.723 53.050 -0.028 0.000 0.961 425 N CB 0.654 39.127 38.487 -0.024 0.000 1.075 425 N HN 0.389 nan 8.380 nan 0.000 0.478 426 P HA 0.092 nan 4.420 nan 0.000 0.269 426 P C -2.556 174.676 177.300 -0.114 0.000 1.209 426 P CA -0.953 61.838 63.100 -0.515 0.000 0.776 426 P CB -0.071 31.051 31.700 -0.963 0.000 0.876 427 P HA 0.039 nan 4.420 nan 0.000 0.271 427 P C 0.829 178.238 177.300 0.182 0.000 1.218 427 P CA 0.004 63.168 63.100 0.107 0.000 0.780 427 P CB 0.826 32.632 31.700 0.177 0.000 0.901 428 E N 1.347 121.623 120.200 0.127 0.000 2.106 428 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 428 E C 0.467 177.202 176.600 0.225 0.000 0.984 428 E CA 0.744 57.219 56.400 0.125 0.000 0.806 428 E CB -0.396 29.343 29.700 0.065 0.000 0.750 428 E HN 0.580 nan 8.360 nan 0.000 0.458 429 T N -2.831 111.853 114.554 0.216 0.000 2.883 429 T HA 0.470 4.820 4.350 -0.000 0.000 0.296 429 T C 0.431 175.189 174.700 0.096 0.000 1.117 429 T CA -0.935 61.287 62.100 0.204 0.000 1.006 429 T CB 1.441 70.382 68.868 0.121 0.000 1.191 429 T HN 0.080 nan 8.240 nan 0.000 0.508 430 L N 0.237 121.426 121.223 -0.058 0.000 2.554 430 L HA 0.308 4.648 4.340 -0.000 0.000 0.225 430 L C 0.260 176.982 176.870 -0.248 0.000 1.104 430 L CA -0.297 54.389 54.840 -0.256 0.000 0.866 430 L CB -0.671 41.190 42.059 -0.329 0.000 1.047 430 L HN 0.863 nan 8.230 nan 0.000 0.468 431 N N 1.186 119.840 118.700 -0.078 0.000 2.642 431 N HA -0.192 4.548 4.740 -0.000 0.000 0.269 431 N C -0.519 174.934 175.510 -0.096 0.000 1.073 431 N CA 0.032 53.052 53.050 -0.049 0.000 0.748 431 N CB -1.112 37.381 38.487 0.010 0.000 0.894 431 N HN 0.261 nan 8.380 nan 0.000 0.548 432 L N 0.000 121.168 121.223 -0.092 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.777 54.840 -0.104 0.000 0.813 432 L CB 0.000 41.985 42.059 -0.124 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502