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 2cjm_1_D 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 0.000 176.926 177.300 -0.623 0.000 1.155 176 P CA 0.000 62.321 63.100 -1.298 0.000 0.800 176 P CB 0.000 31.381 31.700 -0.531 0.000 0.726 177 D N -0.536 119.639 120.400 -0.375 0.000 2.146 177 D HA 0.015 4.653 4.640 -0.003 0.000 0.209 177 D C 0.367 176.497 176.300 -0.283 0.000 0.973 177 D CA 1.245 55.138 54.000 -0.179 0.000 0.860 177 D CB 0.165 40.976 40.800 0.019 0.000 1.015 177 D HN 0.353 nan 8.370 nan 0.000 0.465 178 Y N -0.564 119.836 120.300 0.166 0.000 2.696 178 Y HA 0.185 4.733 4.550 -0.003 0.000 0.260 178 Y C 1.153 177.186 175.900 0.221 0.000 1.165 178 Y CA -0.338 57.849 58.100 0.144 0.000 1.189 178 Y CB 0.149 38.666 38.460 0.095 0.000 1.180 178 Y HN 0.022 nan 8.280 nan 0.000 0.538 179 H N 0.282 119.430 119.070 0.130 0.000 2.353 179 H HA -0.147 4.407 4.556 -0.003 0.000 0.298 179 H C 1.613 177.028 175.328 0.145 0.000 1.103 179 H CA 1.934 58.054 56.048 0.120 0.000 1.293 179 H CB 0.198 30.007 29.762 0.078 0.000 1.372 179 H HN 0.313 nan 8.280 nan 0.000 0.501 180 E N 0.143 120.491 120.200 0.245 0.000 2.158 180 E HA -0.083 4.265 4.350 -0.003 0.000 0.191 180 E C 1.685 178.419 176.600 0.223 0.000 0.982 180 E CA 0.520 57.043 56.400 0.205 0.000 0.823 180 E CB -0.015 29.763 29.700 0.130 0.000 0.766 180 E HN 0.536 nan 8.360 nan 0.000 0.468 181 D N 0.838 121.368 120.400 0.216 0.000 2.117 181 D HA -0.052 4.586 4.640 -0.003 0.000 0.198 181 D C 2.163 178.594 176.300 0.218 0.000 0.982 181 D CA 0.604 54.730 54.000 0.209 0.000 0.828 181 D CB -0.011 40.937 40.800 0.246 0.000 0.967 181 D HN 0.169 nan 8.370 nan 0.000 0.464 182 I N 0.304 121.007 120.570 0.221 0.000 2.163 182 I HA -0.280 3.888 4.170 -0.003 0.000 0.240 182 I C 2.457 178.671 176.117 0.161 0.000 1.081 182 I CA 1.033 62.439 61.300 0.177 0.000 1.353 182 I CB -0.269 37.798 38.000 0.113 0.000 1.054 182 I HN 0.044 nan 8.210 nan 0.000 0.407 183 H N 0.657 119.776 119.070 0.082 0.000 2.321 183 H HA -0.213 4.341 4.556 -0.004 0.000 0.295 183 H C 2.207 177.622 175.328 0.145 0.000 1.102 183 H CA 2.556 58.654 56.048 0.085 0.000 1.266 183 H CB -0.228 29.609 29.762 0.126 0.000 1.363 183 H HN 0.156 nan 8.280 nan 0.000 0.492 184 T N -0.476 114.164 114.554 0.144 0.000 2.746 184 T HA -0.189 4.159 4.350 -0.003 0.000 0.267 184 T C 1.552 176.306 174.700 0.090 0.000 1.039 184 T CA 1.456 63.620 62.100 0.107 0.000 1.142 184 T CB -0.600 68.372 68.868 0.174 0.000 0.866 184 T HN 0.455 nan 8.240 nan 0.000 0.444 185 Y N 1.668 121.976 120.300 0.013 0.000 2.220 185 Y HA 0.041 4.588 4.550 -0.004 0.000 0.291 185 Y C 1.939 177.832 175.900 -0.011 0.000 1.129 185 Y CA 0.866 58.971 58.100 0.007 0.000 1.161 185 Y CB -0.533 37.934 38.460 0.012 0.000 0.997 185 Y HN 0.119 nan 8.280 nan 0.000 0.522 186 L N -0.319 120.799 121.223 -0.175 0.000 2.079 186 L HA -0.250 4.088 4.340 -0.003 0.000 0.210 186 L C 2.662 179.516 176.870 -0.027 0.000 1.081 186 L CA 1.189 55.886 54.840 -0.238 0.000 0.752 186 L CB -0.580 41.226 42.059 -0.421 0.000 0.896 186 L HN 0.103 nan 8.230 nan 0.000 0.433 187 R N 0.224 120.728 120.500 0.006 0.000 2.083 187 R HA -0.206 4.132 4.340 -0.003 0.000 0.237 187 R C 2.103 178.400 176.300 -0.006 0.000 1.137 187 R CA 1.589 57.715 56.100 0.043 0.000 0.951 187 R CB -0.570 29.691 30.300 -0.065 0.000 0.851 187 R HN 0.501 nan 8.270 nan 0.000 0.434 188 E N -0.099 120.064 120.200 -0.062 0.000 2.085 188 E HA -0.180 4.168 4.350 -0.003 0.000 0.194 188 E C 1.717 178.236 176.600 -0.135 0.000 0.994 188 E CA 1.151 57.503 56.400 -0.079 0.000 0.801 188 E CB 0.101 29.762 29.700 -0.065 0.000 0.743 188 E HN 0.038 nan 8.360 nan 0.000 0.453 189 M N 1.076 120.514 119.600 -0.271 0.000 2.254 189 M HA -0.108 4.370 4.480 -0.003 0.000 0.265 189 M C 2.095 178.340 176.300 -0.092 0.000 1.066 189 M CA 1.491 56.637 55.300 -0.256 0.000 1.123 189 M CB -0.907 31.428 32.600 -0.442 0.000 1.388 189 M HN 0.292 nan 8.290 nan 0.000 0.425 190 E N -0.223 119.966 120.200 -0.018 0.000 2.153 190 E HA -0.128 4.220 4.350 -0.003 0.000 0.194 190 E C 1.743 178.359 176.600 0.026 0.000 0.988 190 E CA 1.472 57.903 56.400 0.051 0.000 0.811 190 E CB -0.520 29.264 29.700 0.141 0.000 0.746 190 E HN 0.276 nan 8.360 nan 0.000 0.466 191 V N 1.571 121.490 119.914 0.010 0.000 2.515 191 V HA -0.199 3.919 4.120 -0.003 0.000 0.250 191 V C 2.258 178.354 176.094 0.003 0.000 1.058 191 V CA 2.048 64.354 62.300 0.009 0.000 1.064 191 V CB -0.423 31.405 31.823 0.009 0.000 0.675 191 V HN 0.259 nan 8.190 nan 0.000 0.461 192 K N -0.647 119.747 120.400 -0.009 0.000 2.167 192 K HA -0.054 4.264 4.320 -0.003 0.000 0.203 192 K C 1.694 178.294 176.600 -0.001 0.000 1.052 192 K CA 1.422 57.705 56.287 -0.008 0.000 0.956 192 K CB -0.220 32.270 32.500 -0.017 0.000 0.735 192 K HN 0.431 nan 8.250 nan 0.000 0.451 193 C N 1.793 121.095 119.300 0.003 0.000 2.625 193 C HA 0.184 4.642 4.460 -0.003 0.000 0.285 193 C C 0.735 175.742 174.990 0.028 0.000 1.279 193 C CA -0.819 58.209 59.018 0.017 0.000 1.698 193 C CB -1.215 26.539 27.740 0.023 0.000 1.821 193 C HN 0.237 nan 8.230 nan 0.000 0.600 194 K N 2.503 122.918 120.400 0.024 0.000 2.379 194 K HA 0.200 4.518 4.320 -0.003 0.000 0.284 194 K C -2.364 174.256 176.600 0.033 0.000 1.044 194 K CA -0.779 55.528 56.287 0.033 0.000 0.974 194 K CB 0.584 33.100 32.500 0.026 0.000 0.962 194 K HN 0.136 nan 8.250 nan 0.000 0.474 195 P HA 0.077 nan 4.420 nan 0.000 0.274 195 P C -1.087 176.262 177.300 0.082 0.000 1.231 195 P CA -0.335 62.801 63.100 0.060 0.000 0.790 195 P CB 0.486 32.252 31.700 0.110 0.000 0.951 196 K N 1.055 121.510 120.400 0.091 0.000 2.453 196 K HA 0.023 4.341 4.320 -0.003 0.000 0.280 196 K C 1.062 177.761 176.600 0.164 0.000 1.045 196 K CA -0.165 56.189 56.287 0.111 0.000 1.059 196 K CB 0.132 32.695 32.500 0.106 0.000 0.901 196 K HN 0.163 nan 8.250 nan 0.000 0.475 197 V N 2.682 122.632 119.914 0.060 0.000 2.407 197 V HA -0.183 3.934 4.120 -0.003 0.000 0.248 197 V C 1.793 177.864 176.094 -0.040 0.000 1.055 197 V CA 2.302 64.600 62.300 -0.003 0.000 1.049 197 V CB -0.355 31.433 31.823 -0.058 0.000 0.662 197 V HN 1.039 nan 8.190 nan 0.000 0.455 198 G N -1.292 107.502 108.800 -0.009 0.000 3.284 198 G HA2 -0.012 3.946 3.960 -0.003 0.000 0.236 198 G HA3 -0.012 3.946 3.960 -0.003 0.000 0.236 198 G C 1.040 175.925 174.900 -0.025 0.000 1.158 198 G CA 0.314 45.389 45.100 -0.043 0.000 0.774 198 G HN 0.673 nan 8.290 nan 0.000 0.545 199 Y N -0.590 119.698 120.300 -0.020 0.000 2.274 199 Y HA 0.015 4.563 4.550 -0.004 0.000 0.290 199 Y C 2.286 178.182 175.900 -0.006 0.000 1.145 199 Y CA 1.193 59.285 58.100 -0.012 0.000 1.203 199 Y CB -0.327 38.130 38.460 -0.006 0.000 0.984 199 Y HN 0.155 nan 8.280 nan 0.000 0.533 200 M N 2.198 121.544 119.600 -0.424 0.000 2.117 200 M HA -0.159 4.318 4.480 -0.003 0.000 0.262 200 M C 2.265 178.521 176.300 -0.074 0.000 1.065 200 M CA 2.122 57.273 55.300 -0.248 0.000 1.114 200 M CB -0.539 31.865 32.600 -0.326 0.000 1.361 200 M HN 0.490 nan 8.290 nan 0.000 0.408 201 K N -1.271 119.082 120.400 -0.079 0.000 2.280 201 K HA -0.166 4.151 4.320 -0.003 0.000 0.202 201 K C 1.431 178.028 176.600 -0.005 0.000 1.047 201 K CA 1.065 57.329 56.287 -0.039 0.000 0.942 201 K CB -0.377 32.094 32.500 -0.047 0.000 0.739 201 K HN 0.239 nan 8.250 nan 0.000 0.457 202 K N 0.808 121.221 120.400 0.022 0.000 2.400 202 K HA 0.077 4.395 4.320 -0.003 0.000 0.194 202 K C 0.243 176.877 176.600 0.056 0.000 1.033 202 K CA 0.298 56.609 56.287 0.040 0.000 1.021 202 K CB 0.400 32.933 32.500 0.055 0.000 0.808 202 K HN 0.259 nan 8.250 nan 0.000 0.505 203 Q N 1.693 121.540 119.800 0.079 0.000 2.389 203 Q HA 0.096 4.434 4.340 -0.003 0.000 0.244 203 Q C -1.793 174.235 176.000 0.047 0.000 1.056 203 Q CA -1.540 54.312 55.803 0.083 0.000 0.908 203 Q CB 1.067 29.887 28.738 0.136 0.000 1.273 203 Q HN 0.035 nan 8.270 nan 0.000 0.471 204 P HA -0.105 nan 4.420 nan 0.000 0.231 204 P C 0.299 177.612 177.300 0.022 0.000 1.158 204 P CA 1.105 64.218 63.100 0.022 0.000 0.763 204 P CB 0.574 32.284 31.700 0.017 0.000 0.805 205 D N -1.071 119.348 120.400 0.032 0.000 2.516 205 D HA 0.131 4.769 4.640 -0.003 0.000 0.241 205 D C 0.422 176.744 176.300 0.036 0.000 1.246 205 D CA -0.161 53.857 54.000 0.030 0.000 0.808 205 D CB 0.533 41.351 40.800 0.031 0.000 1.147 205 D HN 0.132 nan 8.370 nan 0.000 0.527 206 I N -1.148 119.451 120.570 0.048 0.000 2.785 206 I HA 0.706 4.874 4.170 -0.003 0.000 0.302 206 I C -0.555 175.586 176.117 0.040 0.000 1.069 206 I CA -0.762 60.571 61.300 0.054 0.000 1.045 206 I CB 2.189 40.240 38.000 0.086 0.000 1.236 206 I HN -0.131 nan 8.210 nan 0.000 0.429 207 T N -0.734 113.838 114.554 0.030 0.000 2.907 207 T HA 0.378 4.726 4.350 -0.003 0.000 0.290 207 T C 0.552 175.253 174.700 0.002 0.000 1.066 207 T CA -0.823 61.279 62.100 0.004 0.000 1.012 207 T CB 1.593 70.461 68.868 -0.001 0.000 1.184 207 T HN 0.631 nan 8.240 nan 0.000 0.522 208 N N 0.948 119.631 118.700 -0.029 0.000 2.137 208 N HA -0.156 4.581 4.740 -0.003 0.000 0.190 208 N C 2.047 177.570 175.510 0.023 0.000 1.017 208 N CA 1.740 54.777 53.050 -0.021 0.000 0.859 208 N CB -0.611 37.850 38.487 -0.044 0.000 1.002 208 N HN 0.723 nan 8.380 nan 0.000 0.428 209 S N 0.647 116.358 115.700 0.018 0.000 2.368 209 S HA -0.027 4.441 4.470 -0.003 0.000 0.224 209 S C 1.998 176.626 174.600 0.046 0.000 1.029 209 S CA 0.737 58.955 58.200 0.030 0.000 0.988 209 S CB -0.049 63.155 63.200 0.007 0.000 0.838 209 S HN 0.197 nan 8.310 nan 0.000 0.462 210 M N 0.815 120.438 119.600 0.040 0.000 2.117 210 M HA -0.037 4.441 4.480 -0.003 0.000 0.262 210 M C 2.589 178.932 176.300 0.072 0.000 1.065 210 M CA 1.576 56.905 55.300 0.048 0.000 1.114 210 M CB -0.429 32.196 32.600 0.042 0.000 1.361 210 M HN 0.341 nan 8.290 nan 0.000 0.408 211 R N 0.790 121.338 120.500 0.080 0.000 2.081 211 R HA -0.143 4.195 4.340 -0.003 0.000 0.235 211 R C 2.171 178.536 176.300 0.108 0.000 1.131 211 R CA 1.670 57.834 56.100 0.105 0.000 0.960 211 R CB -0.278 30.090 30.300 0.113 0.000 0.856 211 R HN 0.367 nan 8.270 nan 0.000 0.436 212 A N 1.274 124.155 122.820 0.103 0.000 1.883 212 A HA -0.167 4.151 4.320 -0.003 0.000 0.217 212 A C 2.167 179.829 177.584 0.131 0.000 1.186 212 A CA 1.589 53.701 52.037 0.125 0.000 0.624 212 A CB -0.537 18.567 19.000 0.173 0.000 0.822 212 A HN 0.370 nan 8.150 nan 0.000 0.444 213 I N -1.000 119.642 120.570 0.120 0.000 2.163 213 I HA -0.261 3.907 4.170 -0.003 0.000 0.243 213 I C 2.438 178.655 176.117 0.167 0.000 1.085 213 I CA 1.375 62.748 61.300 0.122 0.000 1.347 213 I CB -0.406 37.639 38.000 0.075 0.000 1.044 213 I HN 0.375 nan 8.210 nan 0.000 0.408 214 L N 0.539 121.856 121.223 0.157 0.000 2.013 214 L HA -0.217 4.121 4.340 -0.003 0.000 0.212 214 L C 2.404 179.453 176.870 0.297 0.000 1.073 214 L CA 1.911 56.892 54.840 0.234 0.000 0.753 214 L CB -0.444 41.722 42.059 0.178 0.000 0.890 214 L HN 0.009 nan 8.230 nan 0.000 0.432 215 V N -0.669 119.355 119.914 0.182 0.000 2.379 215 V HA -0.267 3.851 4.120 -0.003 0.000 0.245 215 V C 2.238 178.394 176.094 0.103 0.000 1.044 215 V CA 1.801 64.169 62.300 0.114 0.000 1.036 215 V CB -0.739 31.116 31.823 0.052 0.000 0.664 215 V HN 0.563 nan 8.190 nan 0.000 0.453 216 D N -1.058 119.418 120.400 0.126 0.000 2.117 216 D HA -0.277 4.361 4.640 -0.003 0.000 0.197 216 D C 1.893 178.292 176.300 0.165 0.000 0.987 216 D CA 1.613 55.682 54.000 0.116 0.000 0.829 216 D CB -0.197 40.677 40.800 0.123 0.000 0.961 216 D HN 0.539 nan 8.370 nan 0.000 0.460 217 W N 0.921 122.248 121.300 0.045 0.000 2.355 217 W HA -0.103 4.555 4.660 -0.004 0.000 0.309 217 W C 1.724 178.279 176.519 0.061 0.000 1.206 217 W CA 1.246 58.622 57.345 0.052 0.000 1.284 217 W CB -0.504 28.987 29.460 0.052 0.000 1.145 217 W HN 0.030 nan 8.180 nan 0.000 0.502 218 L N -0.148 121.017 121.223 -0.097 0.000 2.042 218 L HA -0.271 4.067 4.340 -0.003 0.000 0.210 218 L C 2.381 179.140 176.870 -0.185 0.000 1.076 218 L CA 1.370 56.042 54.840 -0.280 0.000 0.749 218 L CB -1.399 40.619 42.059 -0.068 0.000 0.893 218 L HN -0.137 nan 8.230 nan 0.000 0.432 219 V N -0.031 119.837 119.914 -0.077 0.000 2.282 219 V HA -0.349 3.769 4.120 -0.003 0.000 0.249 219 V C 2.440 178.506 176.094 -0.048 0.000 1.057 219 V CA 2.082 64.359 62.300 -0.038 0.000 1.032 219 V CB -0.428 31.396 31.823 0.003 0.000 0.645 219 V HN 0.471 nan 8.190 nan 0.000 0.447 220 E N -0.501 119.656 120.200 -0.071 0.000 2.047 220 E HA -0.170 4.178 4.350 -0.003 0.000 0.191 220 E C 2.224 178.756 176.600 -0.113 0.000 0.987 220 E CA 1.462 57.823 56.400 -0.065 0.000 0.799 220 E CB -0.163 29.524 29.700 -0.021 0.000 0.752 220 E HN 0.456 nan 8.360 nan 0.000 0.449 221 V N 0.724 120.469 119.914 -0.282 0.000 2.324 221 V HA -0.276 3.842 4.120 -0.003 0.000 0.250 221 V C 2.319 178.403 176.094 -0.018 0.000 1.060 221 V CA 2.049 64.225 62.300 -0.206 0.000 1.042 221 V CB -1.081 30.422 31.823 -0.533 0.000 0.650 221 V HN 0.445 nan 8.190 nan 0.000 0.450 222 G N -0.620 108.147 108.800 -0.056 0.000 2.418 222 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.217 222 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.217 222 G C 1.502 176.434 174.900 0.052 0.000 1.158 222 G CA 0.688 45.799 45.100 0.019 0.000 0.771 222 G HN 0.492 nan 8.290 nan 0.000 0.545 223 E N 0.467 120.683 120.200 0.026 0.000 2.072 223 E HA -0.085 4.263 4.350 -0.003 0.000 0.190 223 E C 2.356 178.956 176.600 0.001 0.000 0.982 223 E CA 1.202 57.617 56.400 0.026 0.000 0.803 223 E CB -0.293 29.419 29.700 0.020 0.000 0.755 223 E HN 0.561 nan 8.360 nan 0.000 0.453 224 E N 0.091 120.278 120.200 -0.021 0.000 2.118 224 E HA -0.182 4.166 4.350 -0.003 0.000 0.195 224 E C 1.077 177.518 176.600 -0.265 0.000 0.992 224 E CA 1.176 57.496 56.400 -0.133 0.000 0.804 224 E CB -0.241 29.367 29.700 -0.153 0.000 0.741 224 E HN 0.301 nan 8.360 nan 0.000 0.458 225 Y N 0.123 120.391 120.300 -0.053 0.000 2.485 225 Y HA 0.333 4.880 4.550 -0.004 0.000 0.260 225 Y C -0.083 175.808 175.900 -0.014 0.000 1.173 225 Y CA -0.004 58.065 58.100 -0.051 0.000 1.252 225 Y CB 0.382 38.783 38.460 -0.098 0.000 1.123 225 Y HN -0.138 nan 8.280 nan 0.000 0.524 226 K N 0.748 121.198 120.400 0.083 0.000 3.148 226 K HA -0.207 4.111 4.320 -0.003 0.000 0.267 226 K C -0.748 175.917 176.600 0.108 0.000 0.996 226 K CA 0.205 56.536 56.287 0.073 0.000 0.737 226 K CB -1.812 30.711 32.500 0.038 0.000 1.308 226 K HN 0.333 nan 8.250 nan 0.000 0.470 227 L N 1.058 122.354 121.223 0.122 0.000 2.421 227 L HA 0.170 4.508 4.340 -0.003 0.000 0.263 227 L C 1.296 178.238 176.870 0.120 0.000 1.122 227 L CA -0.890 54.026 54.840 0.126 0.000 0.804 227 L CB 0.613 42.745 42.059 0.122 0.000 1.150 227 L HN 0.140 nan 8.230 nan 0.000 0.457 228 Q N 1.150 121.021 119.800 0.119 0.000 2.428 228 Q HA -0.034 4.304 4.340 -0.003 0.000 0.276 228 Q C 0.593 176.674 176.000 0.134 0.000 1.059 228 Q CA 0.137 56.013 55.803 0.121 0.000 0.923 228 Q CB 0.320 29.121 28.738 0.105 0.000 1.283 228 Q HN 0.471 nan 8.270 nan 0.000 0.447 229 N N 1.378 120.174 118.700 0.159 0.000 2.309 229 N HA -0.166 4.572 4.740 -0.003 0.000 0.182 229 N C 1.408 177.049 175.510 0.218 0.000 1.018 229 N CA 0.863 54.032 53.050 0.197 0.000 0.876 229 N CB 0.109 38.737 38.487 0.236 0.000 0.972 229 N HN 0.532 nan 8.380 nan 0.000 0.434 230 E N 0.594 120.870 120.200 0.126 0.000 2.106 230 E HA -0.058 4.290 4.350 -0.003 0.000 0.192 230 E C 1.500 178.160 176.600 0.099 0.000 0.984 230 E CA 1.262 57.710 56.400 0.080 0.000 0.806 230 E CB -0.389 29.337 29.700 0.044 0.000 0.750 230 E HN 0.181 nan 8.360 nan 0.000 0.458 231 T N 1.687 116.301 114.554 0.100 0.000 2.684 231 T HA -0.171 4.177 4.350 -0.003 0.000 0.267 231 T C 1.748 176.462 174.700 0.023 0.000 1.036 231 T CA 1.284 63.429 62.100 0.075 0.000 1.148 231 T CB -0.403 68.526 68.868 0.102 0.000 0.863 231 T HN 0.180 nan 8.240 nan 0.000 0.436 232 L N 0.091 121.345 121.223 0.051 0.000 1.989 232 L HA -0.235 4.103 4.340 -0.003 0.000 0.211 232 L C 2.507 179.342 176.870 -0.058 0.000 1.071 232 L CA 2.136 56.974 54.840 -0.004 0.000 0.749 232 L CB -0.520 41.546 42.059 0.012 0.000 0.890 232 L HN 0.375 nan 8.230 nan 0.000 0.431 233 H N -0.408 118.621 119.070 -0.069 0.000 2.352 233 H HA -0.195 4.359 4.556 -0.004 0.000 0.299 233 H C 2.256 177.470 175.328 -0.191 0.000 1.097 233 H CA 1.968 57.959 56.048 -0.094 0.000 1.311 233 H CB -0.218 29.507 29.762 -0.062 0.000 1.377 233 H HN 0.268 nan 8.280 nan 0.000 0.504 234 L N -0.393 120.749 121.223 -0.134 0.000 2.042 234 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 234 L C 2.704 179.017 176.870 -0.928 0.000 1.076 234 L CA 1.014 55.539 54.840 -0.524 0.000 0.749 234 L CB -0.546 41.231 42.059 -0.470 0.000 0.893 234 L HN 0.367 nan 8.230 nan 0.000 0.432 235 A N -0.451 122.059 122.820 -0.516 0.000 1.933 235 A HA -0.143 4.175 4.320 -0.003 0.000 0.218 235 A C 2.292 179.769 177.584 -0.178 0.000 1.175 235 A CA 1.787 53.630 52.037 -0.324 0.000 0.628 235 A CB -0.741 18.192 19.000 -0.110 0.000 0.814 235 A HN 0.221 nan 8.150 nan 0.000 0.444 236 V N 1.257 121.081 119.914 -0.150 0.000 2.307 236 V HA -0.275 3.843 4.120 -0.003 0.000 0.245 236 V C 2.521 178.596 176.094 -0.032 0.000 1.045 236 V CA 2.024 64.287 62.300 -0.062 0.000 1.024 236 V CB -1.083 30.695 31.823 -0.073 0.000 0.651 236 V HN 0.786 nan 8.190 nan 0.000 0.449 237 N N -0.031 118.618 118.700 -0.086 0.000 2.060 237 N HA -0.260 4.478 4.740 -0.003 0.000 0.195 237 N C 1.973 177.546 175.510 0.105 0.000 1.028 237 N CA 2.169 55.212 53.050 -0.013 0.000 0.861 237 N CB -0.229 38.222 38.487 -0.059 0.000 1.029 237 N HN 0.495 nan 8.380 nan 0.000 0.428 238 Y N 1.240 121.524 120.300 -0.027 0.000 2.145 238 Y HA -0.049 4.498 4.550 -0.004 0.000 0.286 238 Y C 2.583 178.479 175.900 -0.007 0.000 1.145 238 Y CA 0.330 58.409 58.100 -0.036 0.000 1.148 238 Y CB -0.954 37.464 38.460 -0.070 0.000 0.981 238 Y HN 0.039 nan 8.280 nan 0.000 0.507 239 I N 0.117 120.775 120.570 0.146 0.000 2.163 239 I HA -0.327 3.841 4.170 -0.003 0.000 0.243 239 I C 2.079 178.233 176.117 0.061 0.000 1.085 239 I CA 1.787 63.142 61.300 0.091 0.000 1.347 239 I CB -0.370 37.677 38.000 0.079 0.000 1.044 239 I HN 0.113 nan 8.210 nan 0.000 0.408 240 D N 0.416 120.845 120.400 0.048 0.000 2.144 240 D HA -0.133 4.505 4.640 -0.003 0.000 0.200 240 D C 2.395 178.574 176.300 -0.202 0.000 0.978 240 D CA 1.132 55.105 54.000 -0.045 0.000 0.833 240 D CB -0.163 40.717 40.800 0.133 0.000 0.961 240 D HN 0.306 nan 8.370 nan 0.000 0.470 241 R N -0.358 120.116 120.500 -0.043 0.000 2.075 241 R HA -0.074 4.264 4.340 -0.003 0.000 0.232 241 R C 2.283 178.531 176.300 -0.086 0.000 1.126 241 R CA 0.637 56.703 56.100 -0.056 0.000 0.963 241 R CB -0.498 29.811 30.300 0.014 0.000 0.858 241 R HN 0.133 nan 8.270 nan 0.000 0.435 242 F N 1.327 121.189 119.950 -0.147 0.000 2.120 242 F HA -0.183 4.342 4.527 -0.003 0.000 0.300 242 F C 1.770 177.447 175.800 -0.205 0.000 1.095 242 F CA 1.543 59.454 58.000 -0.148 0.000 1.249 242 F CB 0.008 38.944 39.000 -0.107 0.000 0.995 242 F HN -0.076 nan 8.300 nan 0.000 0.480 243 L N -1.229 119.918 121.223 -0.127 0.000 2.418 243 L HA -0.090 4.248 4.340 -0.003 0.000 0.218 243 L C 2.205 178.728 176.870 -0.579 0.000 1.125 243 L CA 0.555 55.206 54.840 -0.313 0.000 0.835 243 L CB -0.603 41.255 42.059 -0.335 0.000 0.953 243 L HN -0.023 nan 8.230 nan 0.000 0.454 244 S N -0.567 114.755 115.700 -0.631 0.000 2.447 244 S HA -0.099 4.369 4.470 -0.003 0.000 0.233 244 S C 1.938 176.415 174.600 -0.205 0.000 1.006 244 S CA 1.406 59.405 58.200 -0.334 0.000 0.957 244 S CB 0.029 63.094 63.200 -0.225 0.000 0.773 244 S HN 0.452 nan 8.310 nan 0.000 0.507 245 S N 0.058 115.594 115.700 -0.274 0.000 2.524 245 S HA 0.375 4.843 4.470 -0.003 0.000 0.222 245 S C 0.337 174.758 174.600 -0.299 0.000 1.040 245 S CA -0.009 58.026 58.200 -0.275 0.000 0.915 245 S CB 0.367 63.371 63.200 -0.326 0.000 0.831 245 S HN 0.299 nan 8.310 nan 0.000 0.492 246 M N 1.360 120.755 119.600 -0.342 0.000 2.386 246 M HA 0.453 4.931 4.480 -0.003 0.000 0.293 246 M C -1.163 175.080 176.300 -0.096 0.000 1.120 246 M CA -0.344 54.797 55.300 -0.266 0.000 0.909 246 M CB 1.737 34.071 32.600 -0.443 0.000 1.661 246 M HN -0.209 nan 8.290 nan 0.000 0.452 247 S N 1.859 117.535 115.700 -0.041 0.000 2.531 247 S HA 0.489 4.957 4.470 -0.003 0.000 0.279 247 S C -0.036 174.595 174.600 0.052 0.000 1.305 247 S CA -0.587 57.623 58.200 0.015 0.000 1.058 247 S CB 0.626 63.833 63.200 0.010 0.000 0.899 247 S HN 0.471 nan 8.310 nan 0.000 0.493 248 V N 4.737 124.699 119.914 0.080 0.000 2.540 248 V HA 0.355 4.473 4.120 -0.003 0.000 0.302 248 V C 0.082 176.219 176.094 0.071 0.000 1.035 248 V CA -0.811 61.547 62.300 0.097 0.000 0.873 248 V CB 1.619 33.526 31.823 0.139 0.000 0.992 248 V HN 0.758 nan 8.190 nan 0.000 0.428 249 L N 4.519 125.777 121.223 0.058 0.000 2.464 249 L HA 0.342 4.680 4.340 -0.003 0.000 0.264 249 L C 2.011 178.912 176.870 0.052 0.000 1.199 249 L CA -0.160 54.709 54.840 0.049 0.000 0.818 249 L CB 0.613 42.697 42.059 0.041 0.000 1.102 249 L HN 0.829 nan 8.230 nan 0.000 0.473 250 R N 1.203 121.728 120.500 0.043 0.000 2.152 250 R HA -0.089 4.249 4.340 -0.003 0.000 0.232 250 R C 1.423 177.749 176.300 0.043 0.000 1.117 250 R CA 1.432 57.556 56.100 0.040 0.000 0.981 250 R CB -0.529 29.787 30.300 0.027 0.000 0.870 250 R HN 0.821 nan 8.270 nan 0.000 0.451 251 G N 0.751 109.580 108.800 0.049 0.000 2.744 251 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.211 251 G HA3 -0.073 3.885 3.960 -0.003 0.000 0.211 251 G C 1.063 176.060 174.900 0.161 0.000 1.143 251 G CA -0.046 45.096 45.100 0.070 0.000 0.788 251 G HN 0.146 nan 8.290 nan 0.000 0.534 252 K N -0.239 120.229 120.400 0.113 0.000 2.355 252 K HA 0.245 4.563 4.320 -0.003 0.000 0.198 252 K C 1.929 178.536 176.600 0.010 0.000 1.039 252 K CA -0.403 55.925 56.287 0.069 0.000 1.075 252 K CB 0.096 32.610 32.500 0.023 0.000 0.870 252 K HN 0.272 nan 8.250 nan 0.000 0.540 253 L N 2.143 123.394 121.223 0.046 0.000 2.043 253 L HA -0.199 4.139 4.340 -0.003 0.000 0.212 253 L C 2.313 179.193 176.870 0.017 0.000 1.075 253 L CA 1.962 56.823 54.840 0.035 0.000 0.752 253 L CB -0.326 41.764 42.059 0.052 0.000 0.891 253 L HN 0.242 nan 8.230 nan 0.000 0.432 254 Q N -1.523 118.306 119.800 0.048 0.000 2.230 254 Q HA -0.173 4.165 4.340 -0.003 0.000 0.202 254 Q C 2.142 178.129 176.000 -0.022 0.000 0.963 254 Q CA 1.100 56.927 55.803 0.040 0.000 0.866 254 Q CB -0.059 28.674 28.738 -0.008 0.000 0.931 254 Q HN 0.511 nan 8.270 nan 0.000 0.452 255 L N -0.122 120.896 121.223 -0.341 0.000 2.056 255 L HA -0.134 4.203 4.340 -0.003 0.000 0.207 255 L C 2.038 178.703 176.870 -0.342 0.000 1.078 255 L CA 1.402 55.830 54.840 -0.686 0.000 0.749 255 L CB -0.626 40.800 42.059 -1.056 0.000 0.901 255 L HN 0.034 nan 8.230 nan 0.000 0.433 256 V N 0.225 119.965 119.914 -0.290 0.000 2.255 256 V HA -0.253 3.865 4.120 -0.003 0.000 0.247 256 V C 2.649 178.640 176.094 -0.173 0.000 1.051 256 V CA 1.945 64.046 62.300 -0.331 0.000 1.018 256 V CB -1.802 29.826 31.823 -0.326 0.000 0.641 256 V HN 0.613 nan 8.190 nan 0.000 0.445 257 G N -0.429 108.359 108.800 -0.019 0.000 2.440 257 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.218 257 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.218 257 G C 1.674 176.674 174.900 0.166 0.000 1.154 257 G CA 1.688 46.861 45.100 0.122 0.000 0.767 257 G HN 0.502 nan 8.290 nan 0.000 0.552 258 T N 1.658 116.333 114.554 0.202 0.000 2.737 258 T HA 0.059 4.407 4.350 -0.003 0.000 0.265 258 T C 2.832 177.508 174.700 -0.041 0.000 1.038 258 T CA 1.493 63.727 62.100 0.222 0.000 1.144 258 T CB -0.425 68.617 68.868 0.290 0.000 0.866 258 T HN 0.373 nan 8.240 nan 0.000 0.434 259 A N 1.576 124.320 122.820 -0.126 0.000 1.902 259 A HA 0.140 4.458 4.320 -0.003 0.000 0.217 259 A C 2.653 180.117 177.584 -0.199 0.000 1.181 259 A CA 1.865 53.773 52.037 -0.216 0.000 0.623 259 A CB -1.133 17.727 19.000 -0.234 0.000 0.818 259 A HN 0.513 nan 8.150 nan 0.000 0.443 260 A N -1.261 121.488 122.820 -0.118 0.000 1.902 260 A HA -0.102 4.216 4.320 -0.003 0.000 0.217 260 A C 2.153 179.759 177.584 0.036 0.000 1.181 260 A CA 2.209 54.254 52.037 0.014 0.000 0.623 260 A CB -0.477 18.555 19.000 0.054 0.000 0.818 260 A HN 0.487 nan 8.150 nan 0.000 0.443 261 M N -0.681 118.902 119.600 -0.029 0.000 2.117 261 M HA -0.086 4.392 4.480 -0.003 0.000 0.262 261 M C 1.888 178.072 176.300 -0.193 0.000 1.065 261 M CA 1.491 56.785 55.300 -0.010 0.000 1.114 261 M CB -0.737 31.947 32.600 0.139 0.000 1.361 261 M HN 0.384 nan 8.290 nan 0.000 0.408 262 L N -0.223 120.592 121.223 -0.680 0.000 2.012 262 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 262 L C 2.075 178.736 176.870 -0.349 0.000 1.073 262 L CA 1.991 56.222 54.840 -1.014 0.000 0.748 262 L CB -0.977 40.430 42.059 -1.086 0.000 0.891 262 L HN 0.412 nan 8.230 nan 0.000 0.431 263 L N -0.745 120.369 121.223 -0.181 0.000 2.056 263 L HA -0.136 4.202 4.340 -0.003 0.000 0.207 263 L C 2.686 179.658 176.870 0.169 0.000 1.078 263 L CA 1.130 55.947 54.840 -0.038 0.000 0.749 263 L CB -0.900 41.086 42.059 -0.121 0.000 0.901 263 L HN 0.384 nan 8.230 nan 0.000 0.433 264 A N -0.550 122.437 122.820 0.278 0.000 1.908 264 A HA -0.238 4.080 4.320 -0.003 0.000 0.218 264 A C 2.505 180.218 177.584 0.215 0.000 1.181 264 A CA 2.264 54.464 52.037 0.272 0.000 0.627 264 A CB -0.698 18.323 19.000 0.034 0.000 0.818 264 A HN 0.392 nan 8.150 nan 0.000 0.445 265 S N -0.286 115.496 115.700 0.137 0.000 2.359 265 S HA -0.183 4.285 4.470 -0.003 0.000 0.224 265 S C 1.974 176.652 174.600 0.130 0.000 1.035 265 S CA 1.741 60.029 58.200 0.147 0.000 1.018 265 S CB -0.268 63.045 63.200 0.188 0.000 0.876 265 S HN 0.652 nan 8.310 nan 0.000 0.448 266 K N 0.029 120.491 120.400 0.102 0.000 2.057 266 K HA -0.078 4.240 4.320 -0.003 0.000 0.207 266 K C 1.893 178.558 176.600 0.109 0.000 1.049 266 K CA 1.325 57.663 56.287 0.085 0.000 0.931 266 K CB -0.321 32.212 32.500 0.054 0.000 0.714 266 K HN 0.319 nan 8.250 nan 0.000 0.440 267 F N 1.942 121.922 119.950 0.050 0.000 2.075 267 F HA -0.217 4.308 4.527 -0.004 0.000 0.297 267 F C 2.331 178.160 175.800 0.049 0.000 1.113 267 F CA 1.749 59.789 58.000 0.066 0.000 1.218 267 F CB 0.121 39.199 39.000 0.129 0.000 0.984 267 F HN -0.048 nan 8.300 nan 0.000 0.472 268 E N -0.084 120.247 120.200 0.219 0.000 2.251 268 E HA 0.026 4.374 4.350 -0.003 0.000 0.194 268 E C 0.229 176.843 176.600 0.024 0.000 0.964 268 E CA 0.198 56.670 56.400 0.120 0.000 0.868 268 E CB -0.034 29.806 29.700 0.233 0.000 0.828 268 E HN 0.182 nan 8.360 nan 0.000 0.481 269 E N 0.329 120.553 120.200 0.041 0.000 2.313 269 E HA 0.126 4.474 4.350 -0.003 0.000 0.272 269 E C 1.286 177.843 176.600 -0.071 0.000 1.038 269 E CA -0.171 56.242 56.400 0.023 0.000 0.863 269 E CB 1.156 30.907 29.700 0.085 0.000 1.060 269 E HN 0.181 nan 8.360 nan 0.000 0.402 270 I N 0.982 121.459 120.570 -0.154 0.000 2.179 270 I HA -0.244 3.923 4.170 -0.003 0.000 0.242 270 I C 0.338 176.128 176.117 -0.545 0.000 1.088 270 I CA 1.337 62.384 61.300 -0.422 0.000 1.357 270 I CB -0.077 37.562 38.000 -0.601 0.000 1.051 270 I HN 0.377 nan 8.210 nan 0.000 0.409 271 Y N 1.909 122.233 120.300 0.039 0.000 2.837 271 Y HA 0.378 4.927 4.550 -0.002 0.000 0.356 271 Y C -2.203 173.739 175.900 0.070 0.000 1.035 271 Y CA -3.137 54.992 58.100 0.048 0.000 1.165 271 Y CB -0.507 37.979 38.460 0.044 0.000 1.147 271 Y HN 0.003 nan 8.280 nan 0.000 0.628 272 P HA 0.130 nan 4.420 nan 0.000 0.269 272 P C -2.482 174.934 177.300 0.194 0.000 1.215 272 P CA -1.146 62.061 63.100 0.178 0.000 0.780 272 P CB 0.595 32.383 31.700 0.148 0.000 0.898 273 P HA 0.033 nan 4.420 nan 0.000 0.268 273 P C 0.192 177.613 177.300 0.202 0.000 1.208 273 P CA 0.114 63.269 63.100 0.092 0.000 0.777 273 P CB 0.305 31.805 31.700 -0.333 0.000 0.875 274 E N 0.587 120.872 120.200 0.141 0.000 2.342 274 E HA 0.099 4.447 4.350 -0.003 0.000 0.257 274 E C 0.398 177.140 176.600 0.237 0.000 1.150 274 E CA -0.809 55.689 56.400 0.163 0.000 0.926 274 E CB 0.413 30.179 29.700 0.109 0.000 1.074 274 E HN 0.037 nan 8.360 nan 0.000 0.449 275 V N 1.448 121.488 119.914 0.210 0.000 2.469 275 V HA -0.292 3.825 4.120 -0.003 0.000 0.251 275 V C 2.347 178.578 176.094 0.228 0.000 1.064 275 V CA 2.371 64.813 62.300 0.237 0.000 1.066 275 V CB -1.140 30.754 31.823 0.118 0.000 0.667 275 V HN 0.835 nan 8.190 nan 0.000 0.461 276 A N -0.383 122.533 122.820 0.160 0.000 1.933 276 A HA -0.200 4.118 4.320 -0.003 0.000 0.218 276 A C 2.216 179.903 177.584 0.171 0.000 1.175 276 A CA 1.609 53.735 52.037 0.148 0.000 0.628 276 A CB -0.369 18.694 19.000 0.105 0.000 0.814 276 A HN 0.516 nan 8.150 nan 0.000 0.444 277 E N -0.488 119.782 120.200 0.117 0.000 2.077 277 E HA -0.159 4.188 4.350 -0.003 0.000 0.193 277 E C 1.669 178.231 176.600 -0.063 0.000 0.989 277 E CA 0.973 57.406 56.400 0.054 0.000 0.800 277 E CB -0.526 29.106 29.700 -0.114 0.000 0.746 277 E HN 0.703 nan 8.360 nan 0.000 0.452 278 F N 0.638 120.594 119.950 0.009 0.000 2.161 278 F HA -0.184 4.341 4.527 -0.003 0.000 0.300 278 F C 2.444 178.323 175.800 0.131 0.000 1.089 278 F CA 0.802 58.818 58.000 0.026 0.000 1.282 278 F CB -0.554 38.442 39.000 -0.006 0.000 1.010 278 F HN -0.125 nan 8.300 nan 0.000 0.485 279 V N -1.238 118.850 119.914 0.291 0.000 2.453 279 V HA -0.289 3.829 4.120 -0.003 0.000 0.247 279 V C 1.998 178.230 176.094 0.229 0.000 1.048 279 V CA 1.592 64.042 62.300 0.249 0.000 1.049 279 V CB -1.050 30.897 31.823 0.207 0.000 0.672 279 V HN 0.379 nan 8.190 nan 0.000 0.457 280 Y N 2.182 122.562 120.300 0.133 0.000 2.181 280 Y HA -0.258 4.293 4.550 0.001 0.000 0.288 280 Y C 2.294 178.293 175.900 0.164 0.000 1.146 280 Y CA 2.185 60.359 58.100 0.124 0.000 1.164 280 Y CB -0.378 38.147 38.460 0.108 0.000 0.982 280 Y HN 0.389 nan 8.280 nan 0.000 0.515 281 I N -1.295 119.302 120.570 0.044 0.000 2.361 281 I HA -0.170 3.998 4.170 -0.003 0.000 0.251 281 I C 2.078 178.349 176.117 0.257 0.000 1.133 281 I CA 1.848 63.213 61.300 0.110 0.000 1.413 281 I CB -1.317 36.817 38.000 0.223 0.000 1.073 281 I HN 0.303 nan 8.210 nan 0.000 0.424 282 T N -2.158 112.543 114.554 0.246 0.000 3.227 282 T HA -0.040 4.308 4.350 -0.003 0.000 0.257 282 T C 0.525 175.187 174.700 -0.063 0.000 1.162 282 T CA 0.204 62.374 62.100 0.117 0.000 1.051 282 T CB -0.997 68.004 68.868 0.222 0.000 0.953 282 T HN 0.487 nan 8.240 nan 0.000 0.535 283 D N 2.382 122.716 120.400 -0.109 0.000 2.755 283 D HA -0.167 4.471 4.640 -0.003 0.000 0.227 283 D C -0.022 176.216 176.300 -0.103 0.000 1.211 283 D CA 1.264 55.169 54.000 -0.159 0.000 0.663 283 D CB -1.584 39.121 40.800 -0.158 0.000 0.983 283 D HN 0.583 nan 8.370 nan 0.000 0.407 284 D N -2.515 117.854 120.400 -0.051 0.000 2.983 284 D HA -0.203 4.435 4.640 -0.003 0.000 0.225 284 D C 1.209 177.438 176.300 -0.118 0.000 1.174 284 D CA 1.610 55.591 54.000 -0.033 0.000 0.831 284 D CB -1.495 39.302 40.800 -0.005 0.000 1.104 284 D HN 0.419 nan 8.370 nan 0.000 0.421 285 T N -1.553 112.853 114.554 -0.247 0.000 2.720 285 T HA -0.172 4.176 4.350 -0.003 0.000 0.268 285 T C 0.749 175.095 174.700 -0.591 0.000 1.037 285 T CA 1.435 63.220 62.100 -0.525 0.000 1.144 285 T CB -0.085 68.272 68.868 -0.851 0.000 0.864 285 T HN 0.348 nan 8.240 nan 0.000 0.444 286 Y N 0.429 120.729 120.300 -0.000 0.000 2.562 286 Y HA 0.494 5.042 4.550 -0.004 0.000 0.343 286 Y C 0.714 176.632 175.900 0.029 0.000 1.025 286 Y CA -1.843 56.264 58.100 0.011 0.000 1.082 286 Y CB 0.801 39.268 38.460 0.012 0.000 1.264 286 Y HN -0.082 nan 8.280 nan 0.000 0.478 287 T N -2.434 112.240 114.554 0.199 0.000 2.816 287 T HA 0.219 4.567 4.350 -0.003 0.000 0.282 287 T C 1.073 175.850 174.700 0.128 0.000 0.993 287 T CA -0.699 61.480 62.100 0.130 0.000 0.994 287 T CB 1.211 70.134 68.868 0.091 0.000 1.025 287 T HN 0.786 nan 8.240 nan 0.000 0.529 288 K N 0.220 120.682 120.400 0.104 0.000 2.057 288 K HA -0.103 4.215 4.320 -0.003 0.000 0.207 288 K C 2.338 178.977 176.600 0.064 0.000 1.049 288 K CA 1.076 57.418 56.287 0.092 0.000 0.931 288 K CB -0.175 32.376 32.500 0.085 0.000 0.714 288 K HN 0.619 nan 8.250 nan 0.000 0.440 289 K N 0.798 121.232 120.400 0.056 0.000 2.032 289 K HA -0.232 4.086 4.320 -0.003 0.000 0.209 289 K C 2.147 178.765 176.600 0.030 0.000 1.048 289 K CA 1.756 58.068 56.287 0.042 0.000 0.927 289 K CB -0.025 32.500 32.500 0.041 0.000 0.712 289 K HN 0.272 nan 8.250 nan 0.000 0.441 290 Q N -0.041 119.782 119.800 0.038 0.000 2.045 290 Q HA -0.175 4.163 4.340 -0.003 0.000 0.206 290 Q C 2.108 178.082 176.000 -0.043 0.000 0.991 290 Q CA 1.973 57.780 55.803 0.007 0.000 0.851 290 Q CB -0.093 28.674 28.738 0.048 0.000 0.911 290 Q HN 0.143 nan 8.270 nan 0.000 0.418 291 V N 1.042 120.944 119.914 -0.020 0.000 2.392 291 V HA -0.270 3.848 4.120 -0.003 0.000 0.249 291 V C 2.162 178.227 176.094 -0.049 0.000 1.059 291 V CA 1.557 63.830 62.300 -0.044 0.000 1.051 291 V CB -0.517 31.322 31.823 0.028 0.000 0.658 291 V HN 0.354 nan 8.190 nan 0.000 0.455 292 L N -0.846 120.369 121.223 -0.014 0.000 2.109 292 L HA -0.084 4.254 4.340 -0.003 0.000 0.207 292 L C 2.769 179.640 176.870 0.001 0.000 1.086 292 L CA 1.344 56.176 54.840 -0.013 0.000 0.760 292 L CB -0.524 41.540 42.059 0.008 0.000 0.910 292 L HN 0.206 nan 8.230 nan 0.000 0.437 293 R N -0.750 119.754 120.500 0.006 0.000 2.115 293 R HA -0.158 4.180 4.340 -0.003 0.000 0.230 293 R C 2.186 178.479 176.300 -0.011 0.000 1.111 293 R CA 1.256 57.367 56.100 0.018 0.000 0.976 293 R CB -0.256 30.049 30.300 0.009 0.000 0.870 293 R HN 0.202 nan 8.270 nan 0.000 0.445 294 M N 1.191 120.749 119.600 -0.069 0.000 2.175 294 M HA -0.123 4.355 4.480 -0.003 0.000 0.264 294 M C 1.919 178.134 176.300 -0.141 0.000 1.063 294 M CA 1.610 56.829 55.300 -0.136 0.000 1.119 294 M CB -0.236 32.231 32.600 -0.220 0.000 1.377 294 M HN 0.041 nan 8.290 nan 0.000 0.415 295 E N -1.232 118.897 120.200 -0.118 0.000 2.049 295 E HA -0.313 4.035 4.350 -0.003 0.000 0.198 295 E C 2.091 178.651 176.600 -0.067 0.000 1.007 295 E CA 1.718 58.041 56.400 -0.128 0.000 0.809 295 E CB -0.307 29.319 29.700 -0.124 0.000 0.749 295 E HN 0.599 nan 8.360 nan 0.000 0.450 296 H N 0.335 119.332 119.070 -0.122 0.000 2.353 296 H HA -0.121 4.433 4.556 -0.003 0.000 0.300 296 H C 2.101 177.379 175.328 -0.083 0.000 1.090 296 H CA 1.447 57.434 56.048 -0.101 0.000 1.327 296 H CB -0.405 29.328 29.762 -0.047 0.000 1.383 296 H HN 0.214 nan 8.280 nan 0.000 0.508 297 L N 0.026 121.258 121.223 0.015 0.000 2.042 297 L HA -0.139 4.198 4.340 -0.003 0.000 0.210 297 L C 2.516 179.466 176.870 0.132 0.000 1.076 297 L CA 1.277 56.136 54.840 0.032 0.000 0.749 297 L CB -0.782 41.322 42.059 0.076 0.000 0.893 297 L HN 0.113 nan 8.230 nan 0.000 0.432 298 V N -0.560 119.378 119.914 0.039 0.000 2.343 298 V HA -0.309 3.809 4.120 -0.003 0.000 0.247 298 V C 2.556 178.607 176.094 -0.072 0.000 1.051 298 V CA 1.917 64.237 62.300 0.033 0.000 1.036 298 V CB -0.563 31.119 31.823 -0.234 0.000 0.654 298 V HN 0.425 nan 8.190 nan 0.000 0.451 299 L N -0.480 120.620 121.223 -0.205 0.000 2.012 299 L HA -0.235 4.102 4.340 -0.003 0.000 0.210 299 L C 2.667 179.361 176.870 -0.293 0.000 1.073 299 L CA 1.853 56.430 54.840 -0.438 0.000 0.748 299 L CB -0.578 41.072 42.059 -0.682 0.000 0.891 299 L HN 0.294 nan 8.230 nan 0.000 0.431 300 K N -0.610 119.725 120.400 -0.108 0.000 2.057 300 K HA -0.141 4.176 4.320 -0.003 0.000 0.207 300 K C 1.999 178.572 176.600 -0.045 0.000 1.049 300 K CA 1.288 57.553 56.287 -0.037 0.000 0.931 300 K CB -0.263 32.201 32.500 -0.059 0.000 0.714 300 K HN 0.130 nan 8.250 nan 0.000 0.440 301 V N 1.878 121.768 119.914 -0.040 0.000 2.427 301 V HA -0.179 3.939 4.120 -0.003 0.000 0.248 301 V C 1.945 177.990 176.094 -0.082 0.000 1.051 301 V CA 1.439 63.682 62.300 -0.095 0.000 1.048 301 V CB -0.353 31.346 31.823 -0.205 0.000 0.666 301 V HN 0.291 nan 8.190 nan 0.000 0.456 302 L N 0.846 122.024 121.223 -0.075 0.000 2.612 302 L HA 0.069 4.407 4.340 -0.003 0.000 0.230 302 L C 1.399 178.233 176.870 -0.060 0.000 1.140 302 L CA 0.739 55.523 54.840 -0.093 0.000 0.896 302 L CB -1.205 40.748 42.059 -0.176 0.000 1.065 302 L HN 0.666 nan 8.230 nan 0.000 0.447 303 T N -3.528 111.010 114.554 -0.026 0.000 3.669 303 T HA -0.346 4.002 4.350 -0.003 0.000 0.371 303 T C 0.442 175.248 174.700 0.176 0.000 0.763 303 T CA 0.745 62.889 62.100 0.073 0.000 1.877 303 T CB -2.506 66.397 68.868 0.059 0.000 1.799 303 T HN 0.391 nan 8.240 nan 0.000 0.720 304 F N -1.052 118.869 119.950 -0.049 0.000 2.914 304 F HA -0.155 4.370 4.527 -0.004 0.000 0.304 304 F C 0.491 176.251 175.800 -0.068 0.000 0.712 304 F CA 1.273 59.240 58.000 -0.056 0.000 1.211 304 F CB -1.408 37.582 39.000 -0.016 0.000 1.515 304 F HN 0.530 nan 8.300 nan 0.000 0.350 305 D N 1.990 122.408 120.400 0.030 0.000 2.483 305 D HA 0.303 4.941 4.640 -0.003 0.000 0.220 305 D C 1.269 177.518 176.300 -0.086 0.000 1.173 305 D CA -0.016 53.988 54.000 0.007 0.000 0.964 305 D CB 0.337 41.145 40.800 0.014 0.000 1.046 305 D HN 0.345 nan 8.370 nan 0.000 0.517 306 L N 0.358 121.507 121.223 -0.122 0.000 2.609 306 L HA 0.185 4.523 4.340 -0.003 0.000 0.230 306 L C 1.360 177.972 176.870 -0.430 0.000 1.087 306 L CA 0.084 54.729 54.840 -0.325 0.000 0.874 306 L CB 0.363 42.156 42.059 -0.444 0.000 1.114 306 L HN 0.158 nan 8.230 nan 0.000 0.488 307 A N 1.423 124.091 122.820 -0.254 0.000 3.118 307 A HA 0.563 4.880 4.320 -0.003 0.000 0.256 307 A C 0.664 178.213 177.584 -0.058 0.000 1.667 307 A CA -0.177 51.764 52.037 -0.160 0.000 1.338 307 A CB -0.689 18.441 19.000 0.216 0.000 1.127 307 A HN 0.198 nan 8.150 nan 0.000 0.634 308 A N 2.121 124.888 122.820 -0.087 0.000 2.363 308 A HA 0.635 4.953 4.320 -0.003 0.000 0.270 308 A C -2.559 175.004 177.584 -0.035 0.000 1.121 308 A CA -1.467 50.554 52.037 -0.027 0.000 0.800 308 A CB -0.017 18.992 19.000 0.015 0.000 1.052 308 A HN 0.436 nan 8.150 nan 0.000 0.493 309 P HA 0.286 nan 4.420 nan 0.000 0.271 309 P C -0.003 177.322 177.300 0.041 0.000 1.216 309 P CA 0.186 63.265 63.100 -0.036 0.000 0.776 309 P CB 0.986 32.689 31.700 0.006 0.000 0.881 310 T N -1.856 112.702 114.554 0.008 0.000 2.926 310 T HA 0.292 4.640 4.350 -0.003 0.000 0.289 310 T C 1.058 175.801 174.700 0.071 0.000 1.054 310 T CA -0.762 61.361 62.100 0.038 0.000 1.015 310 T CB 0.578 69.409 68.868 -0.062 0.000 1.167 310 T HN -0.039 nan 8.240 nan 0.000 0.526 311 V N 1.436 121.393 119.914 0.072 0.000 2.324 311 V HA -0.213 3.904 4.120 -0.003 0.000 0.250 311 V C 2.740 178.745 176.094 -0.149 0.000 1.060 311 V CA 2.619 64.937 62.300 0.030 0.000 1.042 311 V CB -1.272 30.615 31.823 0.107 0.000 0.650 311 V HN 1.018 nan 8.190 nan 0.000 0.450 312 N N -0.555 117.885 118.700 -0.433 0.000 2.104 312 N HA -0.233 4.505 4.740 -0.003 0.000 0.190 312 N C 1.951 177.275 175.510 -0.310 0.000 1.024 312 N CA 1.542 54.335 53.050 -0.427 0.000 0.853 312 N CB -0.104 37.979 38.487 -0.674 0.000 1.008 312 N HN 0.548 nan 8.380 nan 0.000 0.424 313 Q N -0.998 118.635 119.800 -0.279 0.000 2.096 313 Q HA -0.171 4.167 4.340 -0.003 0.000 0.204 313 Q C 1.580 177.312 176.000 -0.447 0.000 0.982 313 Q CA 1.617 57.223 55.803 -0.329 0.000 0.850 313 Q CB -0.143 28.381 28.738 -0.356 0.000 0.901 313 Q HN 0.453 nan 8.270 nan 0.000 0.422 314 F N 0.085 119.813 119.950 -0.370 0.000 2.163 314 F HA -0.126 4.399 4.527 -0.003 0.000 0.297 314 F C 2.013 177.210 175.800 -1.006 0.000 1.094 314 F CA 0.784 58.421 58.000 -0.605 0.000 1.290 314 F CB -0.219 38.474 39.000 -0.511 0.000 1.017 314 F HN 0.021 nan 8.300 nan 0.000 0.483 315 L N -0.672 120.190 121.223 -0.602 0.000 2.012 315 L HA -0.269 4.069 4.340 -0.003 0.000 0.210 315 L C 2.425 178.573 176.870 -1.205 0.000 1.073 315 L CA 1.724 56.077 54.840 -0.812 0.000 0.748 315 L CB -1.065 40.634 42.059 -0.600 0.000 0.891 315 L HN 0.137 nan 8.230 nan 0.000 0.431 316 T N -0.844 113.250 114.554 -0.767 0.000 2.699 316 T HA -0.269 4.079 4.350 -0.003 0.000 0.268 316 T C 1.869 176.403 174.700 -0.277 0.000 1.036 316 T CA 1.511 63.347 62.100 -0.439 0.000 1.147 316 T CB -0.158 68.577 68.868 -0.222 0.000 0.862 316 T HN 0.424 nan 8.240 nan 0.000 0.446 317 Q N -0.556 119.069 119.800 -0.292 0.000 2.079 317 Q HA -0.082 4.256 4.340 -0.003 0.000 0.200 317 Q C 2.184 178.226 176.000 0.070 0.000 0.974 317 Q CA 1.195 56.936 55.803 -0.103 0.000 0.840 317 Q CB -0.248 28.444 28.738 -0.078 0.000 0.898 317 Q HN 0.558 nan 8.270 nan 0.000 0.430 318 Y N -0.290 119.891 120.300 -0.198 0.000 2.207 318 Y HA -0.195 4.353 4.550 -0.003 0.000 0.287 318 Y C 2.047 177.805 175.900 -0.237 0.000 1.156 318 Y CA 0.351 58.252 58.100 -0.332 0.000 1.182 318 Y CB -0.775 37.394 38.460 -0.485 0.000 0.979 318 Y HN 0.100 nan 8.280 nan 0.000 0.521 319 F N -0.221 119.689 119.950 -0.066 0.000 2.202 319 F HA -0.178 4.347 4.527 -0.004 0.000 0.301 319 F C 2.122 177.949 175.800 0.046 0.000 1.082 319 F CA 0.506 58.495 58.000 -0.019 0.000 1.313 319 F CB -1.541 37.491 39.000 0.052 0.000 1.024 319 F HN 0.044 nan 8.300 nan 0.000 0.495 320 L N -0.889 120.489 121.223 0.258 0.000 2.450 320 L HA -0.187 4.151 4.340 -0.003 0.000 0.224 320 L C 1.329 178.209 176.870 0.017 0.000 1.149 320 L CA 1.016 55.939 54.840 0.138 0.000 0.816 320 L CB -0.753 41.377 42.059 0.118 0.000 0.932 320 L HN 0.267 nan 8.230 nan 0.000 0.449 321 H N -0.332 118.751 119.070 0.021 0.000 2.524 321 H HA 0.261 4.815 4.556 -0.004 0.000 0.299 321 H C 0.161 175.520 175.328 0.052 0.000 1.074 321 H CA -0.208 55.832 56.048 -0.013 0.000 1.115 321 H CB 0.344 30.038 29.762 -0.114 0.000 1.522 321 H HN 0.479 nan 8.280 nan 0.000 0.543 322 Q N 1.080 120.990 119.800 0.183 0.000 2.221 322 Q HA 0.359 4.697 4.340 -0.003 0.000 0.242 322 Q C -0.394 175.665 176.000 0.098 0.000 0.940 322 Q CA -0.410 55.508 55.803 0.192 0.000 0.896 322 Q CB 1.578 30.436 28.738 0.201 0.000 1.226 322 Q HN 0.382 nan 8.270 nan 0.000 0.463 323 Q N 1.526 121.374 119.800 0.081 0.000 2.759 323 Q HA 0.303 4.641 4.340 -0.003 0.000 0.225 323 Q C -2.411 173.608 176.000 0.033 0.000 0.823 323 Q CA -1.080 54.748 55.803 0.042 0.000 0.828 323 Q CB 1.272 30.027 28.738 0.029 0.000 1.425 323 Q HN 0.467 nan 8.270 nan 0.000 0.449 324 P HA 0.548 nan 4.420 nan 0.000 0.284 324 P C -0.797 176.521 177.300 0.030 0.000 1.287 324 P CA -0.788 62.326 63.100 0.023 0.000 0.824 324 P CB 0.591 32.298 31.700 0.011 0.000 1.180 325 A N 1.442 124.278 122.820 0.026 0.000 2.546 325 A HA 0.166 4.484 4.320 -0.003 0.000 0.243 325 A C 0.318 177.888 177.584 -0.024 0.000 1.063 325 A CA 0.145 52.188 52.037 0.011 0.000 0.757 325 A CB -0.955 18.049 19.000 0.006 0.000 0.991 325 A HN 0.578 nan 8.150 nan 0.000 0.503 326 N N 1.802 120.471 118.700 -0.052 0.000 2.442 326 N HA 0.221 4.959 4.740 -0.003 0.000 0.274 326 N C 0.537 175.948 175.510 -0.166 0.000 1.002 326 N CA -0.648 52.351 53.050 -0.085 0.000 0.910 326 N CB 1.075 39.527 38.487 -0.058 0.000 1.244 326 N HN 0.445 nan 8.380 nan 0.000 0.492 327 C N 2.809 121.986 119.300 -0.206 0.000 2.425 327 C HA -0.018 4.439 4.460 -0.003 0.000 0.277 327 C C 2.344 177.067 174.990 -0.444 0.000 1.280 327 C CA 0.630 59.430 59.018 -0.362 0.000 1.744 327 C CB -0.371 27.075 27.740 -0.489 0.000 1.989 327 C HN 0.725 nan 8.230 nan 0.000 0.491 328 K N 0.344 120.555 120.400 -0.316 0.000 2.025 328 K HA -0.096 4.221 4.320 -0.003 0.000 0.207 328 K C 1.933 178.476 176.600 -0.095 0.000 1.049 328 K CA 1.143 57.321 56.287 -0.182 0.000 0.933 328 K CB -0.287 32.157 32.500 -0.093 0.000 0.714 328 K HN 0.319 nan 8.250 nan 0.000 0.438 329 V N 1.889 121.742 119.914 -0.102 0.000 2.332 329 V HA -0.273 3.844 4.120 -0.003 0.000 0.248 329 V C 1.980 178.038 176.094 -0.061 0.000 1.055 329 V CA 1.850 64.112 62.300 -0.063 0.000 1.038 329 V CB -0.421 31.362 31.823 -0.067 0.000 0.651 329 V HN 0.359 nan 8.190 nan 0.000 0.450 330 E N -0.117 119.938 120.200 -0.241 0.000 2.046 330 E HA -0.148 4.200 4.350 -0.003 0.000 0.190 330 E C 2.440 179.060 176.600 0.034 0.000 0.982 330 E CA 1.448 57.569 56.400 -0.465 0.000 0.800 330 E CB -0.231 29.002 29.700 -0.778 0.000 0.756 330 E HN 0.494 nan 8.360 nan 0.000 0.449 331 S N 1.062 116.821 115.700 0.097 0.000 2.383 331 S HA -0.150 4.318 4.470 -0.003 0.000 0.229 331 S C 1.888 176.653 174.600 0.274 0.000 1.030 331 S CA 0.741 59.142 58.200 0.335 0.000 1.002 331 S CB -0.149 63.287 63.200 0.394 0.000 0.829 331 S HN 0.132 nan 8.310 nan 0.000 0.467 332 L N 1.626 122.940 121.223 0.152 0.000 2.109 332 L HA 0.164 4.502 4.340 -0.003 0.000 0.207 332 L C 2.284 179.221 176.870 0.111 0.000 1.086 332 L CA 1.582 56.488 54.840 0.109 0.000 0.760 332 L CB -1.034 41.065 42.059 0.067 0.000 0.910 332 L HN 0.213 nan 8.230 nan 0.000 0.437 333 A N -0.523 122.414 122.820 0.195 0.000 1.877 333 A HA -0.212 4.105 4.320 -0.003 0.000 0.216 333 A C 2.213 179.923 177.584 0.209 0.000 1.186 333 A CA 2.109 54.315 52.037 0.282 0.000 0.620 333 A CB -0.550 18.821 19.000 0.617 0.000 0.822 333 A HN 0.450 nan 8.150 nan 0.000 0.443 334 M N -1.498 118.270 119.600 0.279 0.000 2.106 334 M HA -0.144 4.334 4.480 -0.003 0.000 0.259 334 M C 2.171 178.392 176.300 -0.132 0.000 1.068 334 M CA 1.549 56.958 55.300 0.182 0.000 1.100 334 M CB -1.418 31.405 32.600 0.372 0.000 1.351 334 M HN 0.595 nan 8.290 nan 0.000 0.404 335 F N 1.344 120.937 119.950 -0.595 0.000 2.126 335 F HA -0.190 4.334 4.527 -0.004 0.000 0.299 335 F C 1.976 177.437 175.800 -0.564 0.000 1.096 335 F CA 1.573 58.910 58.000 -1.105 0.000 1.255 335 F CB -0.448 37.947 39.000 -1.008 0.000 0.997 335 F HN 0.023 nan 8.300 nan 0.000 0.479 336 L N -0.211 120.675 121.223 -0.562 0.000 2.131 336 L HA 0.024 4.362 4.340 -0.003 0.000 0.206 336 L C 2.827 179.437 176.870 -0.432 0.000 1.087 336 L CA 0.994 55.472 54.840 -0.605 0.000 0.767 336 L CB -1.588 40.238 42.059 -0.388 0.000 0.917 336 L HN 0.313 nan 8.230 nan 0.000 0.441 337 G N -0.298 108.357 108.800 -0.242 0.000 2.450 337 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.220 337 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.220 337 G C 1.498 176.303 174.900 -0.160 0.000 1.130 337 G CA 0.743 45.761 45.100 -0.137 0.000 0.760 337 G HN 0.395 nan 8.290 nan 0.000 0.557 338 E N -0.266 119.801 120.200 -0.220 0.000 2.112 338 E HA 0.060 4.408 4.350 -0.003 0.000 0.190 338 E C 2.557 178.945 176.600 -0.353 0.000 0.979 338 E CA 0.073 56.321 56.400 -0.254 0.000 0.814 338 E CB -0.133 29.466 29.700 -0.168 0.000 0.762 338 E HN 0.415 nan 8.360 nan 0.000 0.460 339 L N 0.909 121.828 121.223 -0.506 0.000 2.081 339 L HA -0.239 4.099 4.340 -0.003 0.000 0.212 339 L C 2.711 179.335 176.870 -0.410 0.000 1.080 339 L CA 1.479 56.027 54.840 -0.487 0.000 0.754 339 L CB -0.728 40.956 42.059 -0.625 0.000 0.893 339 L HN 0.259 nan 8.230 nan 0.000 0.433 340 S N 0.255 115.638 115.700 -0.529 0.000 2.400 340 S HA -0.199 4.269 4.470 -0.003 0.000 0.232 340 S C 1.936 176.372 174.600 -0.273 0.000 1.025 340 S CA 1.087 58.861 58.200 -0.709 0.000 0.993 340 S CB -0.702 61.961 63.200 -0.894 0.000 0.808 340 S HN 0.420 nan 8.310 nan 0.000 0.478 341 L N 0.530 121.614 121.223 -0.232 0.000 2.127 341 L HA -0.069 4.269 4.340 -0.003 0.000 0.211 341 L C 2.513 179.347 176.870 -0.060 0.000 1.089 341 L CA 0.931 55.682 54.840 -0.149 0.000 0.757 341 L CB -0.609 41.301 42.059 -0.247 0.000 0.899 341 L HN 0.347 nan 8.230 nan 0.000 0.434 342 I N -0.696 119.827 120.570 -0.078 0.000 2.353 342 I HA -0.129 4.039 4.170 -0.003 0.000 0.248 342 I C 0.371 176.530 176.117 0.070 0.000 1.119 342 I CA 1.188 62.472 61.300 -0.027 0.000 1.417 342 I CB -0.621 37.296 38.000 -0.137 0.000 1.078 342 I HN 0.204 nan 8.210 nan 0.000 0.421 343 D N 1.281 121.764 120.400 0.138 0.000 2.460 343 D HA 0.358 4.996 4.640 -0.003 0.000 0.232 343 D C 1.072 177.480 176.300 0.180 0.000 1.079 343 D CA -0.019 54.099 54.000 0.197 0.000 0.864 343 D CB 2.027 42.991 40.800 0.273 0.000 1.048 343 D HN -0.002 nan 8.370 nan 0.000 0.523 344 A N 2.365 125.233 122.820 0.081 0.000 1.972 344 A HA -0.135 4.183 4.320 -0.003 0.000 0.219 344 A C 1.046 178.603 177.584 -0.044 0.000 1.169 344 A CA 1.015 53.067 52.037 0.024 0.000 0.635 344 A CB 0.101 19.063 19.000 -0.063 0.000 0.810 344 A HN 0.401 nan 8.150 nan 0.000 0.446 345 D N -0.560 119.799 120.400 -0.067 0.000 2.317 345 D HA 0.303 4.941 4.640 -0.003 0.000 0.234 345 D C -2.162 174.031 176.300 -0.177 0.000 1.112 345 D CA -1.593 52.328 54.000 -0.131 0.000 0.840 345 D CB 1.591 42.328 40.800 -0.104 0.000 1.078 345 D HN 0.137 nan 8.370 nan 0.000 0.486 346 P HA 0.060 nan 4.420 nan 0.000 0.274 346 P C 0.617 177.674 177.300 -0.405 0.000 1.352 346 P CA -0.073 62.781 63.100 -0.409 0.000 0.947 346 P CB 0.137 31.592 31.700 -0.408 0.000 1.437 347 Y N 0.036 120.369 120.300 0.054 0.000 2.333 347 Y HA -0.104 4.444 4.550 -0.003 0.000 0.290 347 Y C 2.175 178.099 175.900 0.039 0.000 1.144 347 Y CA 0.618 58.794 58.100 0.126 0.000 1.228 347 Y CB -1.279 37.243 38.460 0.103 0.000 0.985 347 Y HN -0.135 nan 8.280 nan 0.000 0.542 348 L N 0.972 122.235 121.223 0.067 0.000 2.263 348 L HA -0.229 4.109 4.340 -0.003 0.000 0.216 348 L C 2.217 179.044 176.870 -0.072 0.000 1.111 348 L CA 1.673 56.528 54.840 0.024 0.000 0.773 348 L CB -0.929 41.129 42.059 -0.000 0.000 0.906 348 L HN 0.378 nan 8.230 nan 0.000 0.439 349 K N -2.392 117.859 120.400 -0.248 0.000 2.418 349 K HA -0.071 4.247 4.320 -0.003 0.000 0.195 349 K C -0.214 176.125 176.600 -0.435 0.000 1.035 349 K CA 0.186 56.243 56.287 -0.383 0.000 1.003 349 K CB -0.086 32.121 32.500 -0.488 0.000 0.793 349 K HN 0.088 nan 8.250 nan 0.000 0.494 350 Y N 1.519 121.817 120.300 -0.004 0.000 2.419 350 Y HA 0.375 4.923 4.550 -0.004 0.000 0.328 350 Y C 0.367 176.261 175.900 -0.011 0.000 1.162 350 Y CA -1.353 56.737 58.100 -0.017 0.000 1.174 350 Y CB 1.002 39.465 38.460 0.006 0.000 1.228 350 Y HN -0.194 nan 8.280 nan 0.000 0.473 351 L N 4.149 125.450 121.223 0.130 0.000 2.395 351 L HA 0.224 4.562 4.340 -0.003 0.000 0.269 351 L C -1.488 175.380 176.870 -0.002 0.000 1.133 351 L CA -1.685 53.179 54.840 0.040 0.000 0.812 351 L CB 1.032 43.089 42.059 -0.004 0.000 1.125 351 L HN 0.450 nan 8.230 nan 0.000 0.452 352 P HA -0.214 nan 4.420 nan 0.000 0.217 352 P C 1.478 178.665 177.300 -0.190 0.000 1.151 352 P CA 1.532 64.632 63.100 -0.000 0.000 0.849 352 P CB 0.160 31.950 31.700 0.150 0.000 0.787 353 S N -1.727 113.615 115.700 -0.598 0.000 2.402 353 S HA -0.097 4.371 4.470 -0.003 0.000 0.229 353 S C 1.942 176.481 174.600 -0.100 0.000 1.021 353 S CA 1.225 58.946 58.200 -0.800 0.000 0.974 353 S CB -1.595 60.951 63.200 -1.091 0.000 0.800 353 S HN -0.026 nan 8.310 nan 0.000 0.484 354 V N 2.271 122.080 119.914 -0.174 0.000 2.283 354 V HA -0.045 4.073 4.120 -0.003 0.000 0.243 354 V C 2.419 178.369 176.094 -0.239 0.000 1.039 354 V CA 1.524 63.633 62.300 -0.318 0.000 1.016 354 V CB -0.767 30.838 31.823 -0.364 0.000 0.650 354 V HN 0.436 nan 8.190 nan 0.000 0.449 355 I N 0.868 121.349 120.570 -0.148 0.000 2.194 355 I HA -0.309 3.859 4.170 -0.003 0.000 0.246 355 I C 2.684 178.768 176.117 -0.055 0.000 1.093 355 I CA 1.688 62.912 61.300 -0.126 0.000 1.355 355 I CB -0.632 37.330 38.000 -0.064 0.000 1.046 355 I HN 0.304 nan 8.210 nan 0.000 0.413 356 A N 0.942 123.776 122.820 0.022 0.000 1.908 356 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 356 A C 2.468 180.285 177.584 0.388 0.000 1.181 356 A CA 1.995 54.129 52.037 0.162 0.000 0.627 356 A CB -1.489 17.553 19.000 0.069 0.000 0.818 356 A HN 0.470 nan 8.150 nan 0.000 0.445 357 G N -0.504 108.475 108.800 0.299 0.000 2.446 357 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.217 357 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.217 357 G C 1.784 176.549 174.900 -0.226 0.000 1.168 357 G CA 1.632 46.635 45.100 -0.162 0.000 0.771 357 G HN 0.830 nan 8.290 nan 0.000 0.551 358 A N 1.265 123.957 122.820 -0.213 0.000 1.883 358 A HA 0.175 4.493 4.320 -0.003 0.000 0.217 358 A C 2.856 180.452 177.584 0.020 0.000 1.186 358 A CA 2.594 54.540 52.037 -0.151 0.000 0.624 358 A CB -0.957 17.917 19.000 -0.210 0.000 0.822 358 A HN 0.878 nan 8.150 nan 0.000 0.444 359 A N -1.283 121.574 122.820 0.061 0.000 1.877 359 A HA -0.047 4.271 4.320 -0.003 0.000 0.216 359 A C 2.085 179.829 177.584 0.267 0.000 1.186 359 A CA 1.755 53.858 52.037 0.110 0.000 0.620 359 A CB -0.746 18.306 19.000 0.088 0.000 0.822 359 A HN 0.691 nan 8.150 nan 0.000 0.443 360 F N 0.142 120.257 119.950 0.275 0.000 2.075 360 F HA -0.150 4.375 4.527 -0.004 0.000 0.297 360 F C 2.234 178.246 175.800 0.353 0.000 1.113 360 F CA 2.231 60.474 58.000 0.404 0.000 1.218 360 F CB -0.906 38.461 39.000 0.611 0.000 0.984 360 F HN 0.518 nan 8.300 nan 0.000 0.472 361 H N -0.340 118.855 119.070 0.208 0.000 2.289 361 H HA -0.223 4.331 4.556 -0.004 0.000 0.296 361 H C 2.157 177.498 175.328 0.023 0.000 1.091 361 H CA 2.479 58.576 56.048 0.082 0.000 1.274 361 H CB -0.631 29.186 29.762 0.093 0.000 1.364 361 H HN 0.299 nan 8.280 nan 0.000 0.490 362 L N 0.519 121.867 121.223 0.209 0.000 2.127 362 L HA -0.086 4.252 4.340 -0.003 0.000 0.211 362 L C 2.378 179.312 176.870 0.107 0.000 1.089 362 L CA 1.977 56.930 54.840 0.188 0.000 0.757 362 L CB -1.242 40.924 42.059 0.179 0.000 0.899 362 L HN 0.498 nan 8.230 nan 0.000 0.434 363 A N -1.223 121.617 122.820 0.034 0.000 1.930 363 A HA -0.100 4.218 4.320 -0.003 0.000 0.215 363 A C 2.183 179.726 177.584 -0.069 0.000 1.176 363 A CA 1.426 53.472 52.037 0.017 0.000 0.632 363 A CB -0.761 18.278 19.000 0.065 0.000 0.819 363 A HN 0.427 nan 8.150 nan 0.000 0.445 364 L N -1.677 119.406 121.223 -0.233 0.000 2.005 364 L HA -0.117 4.220 4.340 -0.003 0.000 0.207 364 L C 2.305 179.065 176.870 -0.183 0.000 1.072 364 L CA 2.220 56.878 54.840 -0.303 0.000 0.744 364 L CB -0.871 40.849 42.059 -0.566 0.000 0.895 364 L HN 0.503 nan 8.230 nan 0.000 0.433 365 Y N -0.167 119.940 120.300 -0.322 0.000 2.315 365 Y HA -0.239 4.309 4.550 -0.004 0.000 0.288 365 Y C 2.274 178.119 175.900 -0.093 0.000 1.154 365 Y CA 2.171 60.125 58.100 -0.244 0.000 1.229 365 Y CB -0.403 37.868 38.460 -0.316 0.000 0.980 365 Y HN 0.255 nan 8.280 nan 0.000 0.540 366 T N -1.375 113.188 114.554 0.014 0.000 2.937 366 T HA -0.072 4.275 4.350 -0.003 0.000 0.260 366 T C 1.972 176.649 174.700 -0.037 0.000 1.051 366 T CA 1.295 63.419 62.100 0.040 0.000 1.141 366 T CB -0.411 68.598 68.868 0.236 0.000 0.879 366 T HN 0.137 nan 8.240 nan 0.000 0.459 367 V N 1.933 121.814 119.914 -0.054 0.000 2.331 367 V HA -0.067 4.051 4.120 -0.003 0.000 0.242 367 V C 2.951 178.984 176.094 -0.101 0.000 1.034 367 V CA 2.040 64.304 62.300 -0.060 0.000 1.027 367 V CB -0.598 31.196 31.823 -0.048 0.000 0.667 367 V HN 0.674 nan 8.190 nan 0.000 0.457 368 T N -3.548 110.925 114.554 -0.135 0.000 3.039 368 T HA 0.328 4.676 4.350 -0.003 0.000 0.250 368 T C 1.583 176.169 174.700 -0.190 0.000 1.052 368 T CA 1.326 63.347 62.100 -0.133 0.000 1.125 368 T CB 0.915 69.722 68.868 -0.103 0.000 0.908 368 T HN 0.963 nan 8.240 nan 0.000 0.473 369 G N 0.857 109.467 108.800 -0.317 0.000 2.195 369 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.224 369 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.224 369 G C -0.008 174.754 174.900 -0.230 0.000 0.990 369 G CA 0.069 44.883 45.100 -0.477 0.000 0.639 369 G HN 0.709 nan 8.290 nan 0.000 0.514 370 Q N 0.349 120.081 119.800 -0.114 0.000 2.500 370 Q HA 0.675 5.013 4.340 -0.003 0.000 0.215 370 Q C 0.150 176.164 176.000 0.024 0.000 1.062 370 Q CA 0.488 56.284 55.803 -0.011 0.000 0.996 370 Q CB 0.903 29.619 28.738 -0.037 0.000 1.239 370 Q HN 0.258 nan 8.270 nan 0.000 0.578 371 S N -0.470 115.272 115.700 0.069 0.000 2.570 371 S HA 0.228 4.696 4.470 -0.003 0.000 0.286 371 S C -1.496 173.279 174.600 0.291 0.000 1.099 371 S CA -0.802 57.492 58.200 0.156 0.000 0.913 371 S CB 0.790 64.193 63.200 0.339 0.000 1.085 371 S HN 0.651 nan 8.310 nan 0.000 0.480 372 W N 4.740 126.254 121.300 0.357 0.000 2.574 372 W HA -0.057 4.601 4.660 -0.004 0.000 0.375 372 W C -2.664 173.963 176.519 0.180 0.000 1.010 372 W CA -0.452 57.062 57.345 0.282 0.000 1.062 372 W CB -0.286 29.329 29.460 0.258 0.000 1.129 372 W HN 0.333 nan 8.180 nan 0.000 0.596 373 P HA -0.123 nan 4.420 nan 0.000 0.269 373 P C 0.628 177.754 177.300 -0.291 0.000 1.209 373 P CA 0.459 63.471 63.100 -0.147 0.000 0.776 373 P CB 0.704 32.361 31.700 -0.071 0.000 0.876 374 E N 2.521 122.645 120.200 -0.127 0.000 2.160 374 E HA -0.223 4.124 4.350 -0.003 0.000 0.195 374 E C 1.559 178.078 176.600 -0.136 0.000 0.991 374 E CA 2.206 58.545 56.400 -0.101 0.000 0.810 374 E CB -0.748 28.936 29.700 -0.028 0.000 0.742 374 E HN 0.407 nan 8.360 nan 0.000 0.466 375 S N 0.194 115.824 115.700 -0.117 0.000 2.383 375 S HA -0.167 4.301 4.470 -0.003 0.000 0.229 375 S C 2.053 176.498 174.600 -0.258 0.000 1.030 375 S CA 1.346 59.508 58.200 -0.064 0.000 1.002 375 S CB -0.592 62.677 63.200 0.115 0.000 0.829 375 S HN 0.368 nan 8.310 nan 0.000 0.467 376 L N 0.589 121.485 121.223 -0.546 0.000 2.179 376 L HA 0.116 4.454 4.340 -0.003 0.000 0.208 376 L C 2.523 179.059 176.870 -0.557 0.000 1.096 376 L CA 0.711 55.022 54.840 -0.882 0.000 0.779 376 L CB -0.498 40.559 42.059 -1.670 0.000 0.922 376 L HN 0.323 nan 8.230 nan 0.000 0.443 377 I N -0.356 119.980 120.570 -0.391 0.000 2.202 377 I HA -0.270 3.898 4.170 -0.003 0.000 0.242 377 I C 2.698 178.791 176.117 -0.039 0.000 1.091 377 I CA 1.261 62.545 61.300 -0.027 0.000 1.368 377 I CB -0.476 37.548 38.000 0.040 0.000 1.058 377 I HN 0.248 nan 8.210 nan 0.000 0.410 378 R N 0.899 121.351 120.500 -0.080 0.000 2.096 378 R HA -0.219 4.119 4.340 -0.003 0.000 0.240 378 R C 2.391 178.642 176.300 -0.082 0.000 1.139 378 R CA 1.619 57.685 56.100 -0.056 0.000 0.952 378 R CB -0.308 29.968 30.300 -0.040 0.000 0.854 378 R HN 0.322 nan 8.270 nan 0.000 0.436 379 K N -0.028 120.273 120.400 -0.165 0.000 1.978 379 K HA -0.157 4.161 4.320 -0.003 0.000 0.214 379 K C 2.101 178.574 176.600 -0.211 0.000 1.049 379 K CA 2.207 58.350 56.287 -0.240 0.000 0.939 379 K CB -0.104 32.128 32.500 -0.446 0.000 0.721 379 K HN 0.312 nan 8.250 nan 0.000 0.441 380 T N -3.749 110.692 114.554 -0.189 0.000 3.044 380 T HA 0.152 4.500 4.350 -0.003 0.000 0.255 380 T C 1.316 175.842 174.700 -0.289 0.000 1.073 380 T CA 0.751 62.736 62.100 -0.191 0.000 1.125 380 T CB 0.236 68.997 68.868 -0.178 0.000 0.908 380 T HN 0.456 nan 8.240 nan 0.000 0.480 381 G N 0.865 109.605 108.800 -0.099 0.000 2.143 381 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.248 381 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.248 381 G C -0.360 174.611 174.900 0.118 0.000 0.991 381 G CA 0.146 45.242 45.100 -0.007 0.000 0.689 381 G HN 0.597 nan 8.290 nan 0.000 0.522 382 Y N 1.598 122.012 120.300 0.189 0.000 2.328 382 Y HA 0.588 5.136 4.550 -0.004 0.000 0.337 382 Y C 1.242 177.291 175.900 0.248 0.000 1.008 382 Y CA -0.955 57.227 58.100 0.137 0.000 1.129 382 Y CB 1.087 39.562 38.460 0.026 0.000 1.185 382 Y HN 0.313 nan 8.280 nan 0.000 0.476 383 T N -0.691 114.016 114.554 0.254 0.000 2.912 383 T HA 0.249 4.597 4.350 -0.003 0.000 0.280 383 T C 1.047 175.736 174.700 -0.019 0.000 0.989 383 T CA -0.795 61.417 62.100 0.187 0.000 0.995 383 T CB 1.116 70.050 68.868 0.109 0.000 1.077 383 T HN 0.408 nan 8.240 nan 0.000 0.531 384 L N 0.389 121.608 121.223 -0.006 0.000 2.127 384 L HA 0.007 4.345 4.340 -0.003 0.000 0.211 384 L C 2.562 179.316 176.870 -0.192 0.000 1.089 384 L CA 1.768 56.499 54.840 -0.181 0.000 0.757 384 L CB -1.245 40.743 42.059 -0.118 0.000 0.899 384 L HN 0.927 nan 8.230 nan 0.000 0.434 385 E N -1.100 119.038 120.200 -0.105 0.000 2.072 385 E HA -0.148 4.200 4.350 -0.003 0.000 0.190 385 E C 2.355 178.885 176.600 -0.115 0.000 0.982 385 E CA 1.235 57.577 56.400 -0.096 0.000 0.803 385 E CB -0.091 29.581 29.700 -0.047 0.000 0.755 385 E HN 0.568 nan 8.360 nan 0.000 0.453 386 S N -0.040 115.596 115.700 -0.106 0.000 2.402 386 S HA -0.090 4.378 4.470 -0.003 0.000 0.229 386 S C 1.878 176.326 174.600 -0.253 0.000 1.021 386 S CA 0.764 58.885 58.200 -0.131 0.000 0.974 386 S CB -0.416 62.745 63.200 -0.064 0.000 0.800 386 S HN 0.309 nan 8.310 nan 0.000 0.484 387 L N 0.865 121.888 121.223 -0.333 0.000 2.610 387 L HA 0.146 4.484 4.340 -0.003 0.000 0.232 387 L C 2.683 179.345 176.870 -0.346 0.000 1.149 387 L CA 0.522 55.100 54.840 -0.436 0.000 0.872 387 L CB -0.319 41.381 42.059 -0.600 0.000 0.992 387 L HN 0.367 nan 8.230 nan 0.000 0.447 388 K N 0.977 121.226 120.400 -0.252 0.000 2.031 388 K HA -0.095 4.223 4.320 -0.003 0.000 0.205 388 K C -0.486 176.022 176.600 -0.153 0.000 1.049 388 K CA 0.909 57.075 56.287 -0.202 0.000 0.939 388 K CB -0.678 31.731 32.500 -0.151 0.000 0.717 388 K HN 0.149 nan 8.250 nan 0.000 0.438 389 P HA -0.191 nan 4.420 nan 0.000 0.214 389 P C 1.749 178.990 177.300 -0.098 0.000 1.163 389 P CA 1.203 64.280 63.100 -0.039 0.000 0.889 389 P CB -0.193 31.539 31.700 0.053 0.000 0.790 390 C N -1.131 117.958 119.300 -0.353 0.000 2.413 390 C HA -0.122 4.336 4.460 -0.003 0.000 0.276 390 C C 2.535 177.357 174.990 -0.281 0.000 1.236 390 C CA 0.689 59.285 59.018 -0.703 0.000 1.735 390 C CB -1.955 25.128 27.740 -1.095 0.000 2.031 390 C HN 0.097 nan 8.230 nan 0.000 0.474 391 L N 0.613 121.694 121.223 -0.237 0.000 2.083 391 L HA -0.080 4.258 4.340 -0.003 0.000 0.209 391 L C 2.379 179.232 176.870 -0.028 0.000 1.083 391 L CA 1.991 56.746 54.840 -0.142 0.000 0.752 391 L CB -0.761 41.165 42.059 -0.222 0.000 0.899 391 L HN 0.266 nan 8.230 nan 0.000 0.433 392 M N -0.961 118.618 119.600 -0.035 0.000 2.067 392 M HA -0.205 4.273 4.480 -0.003 0.000 0.260 392 M C 2.018 178.368 176.300 0.084 0.000 1.069 392 M CA 1.586 56.908 55.300 0.037 0.000 1.117 392 M CB -1.391 31.213 32.600 0.007 0.000 1.334 392 M HN 0.241 nan 8.290 nan 0.000 0.407 393 D N 0.219 120.654 120.400 0.058 0.000 2.092 393 D HA -0.151 4.487 4.640 -0.003 0.000 0.193 393 D C 2.085 178.505 176.300 0.199 0.000 0.994 393 D CA 1.100 55.152 54.000 0.087 0.000 0.828 393 D CB -0.332 40.490 40.800 0.037 0.000 0.963 393 D HN 0.182 nan 8.370 nan 0.000 0.450 394 L N 0.599 121.954 121.223 0.219 0.000 2.046 394 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 394 L C 2.302 179.301 176.870 0.215 0.000 1.077 394 L CA 1.783 56.745 54.840 0.204 0.000 0.747 394 L CB -0.852 41.239 42.059 0.053 0.000 0.896 394 L HN 0.078 nan 8.230 nan 0.000 0.432 395 H N -0.851 118.292 119.070 0.123 0.000 2.319 395 H HA -0.197 4.357 4.556 -0.004 0.000 0.297 395 H C 2.186 177.608 175.328 0.156 0.000 1.097 395 H CA 2.193 58.340 56.048 0.165 0.000 1.285 395 H CB -0.036 29.785 29.762 0.098 0.000 1.368 395 H HN 0.365 nan 8.280 nan 0.000 0.495 396 Q N -0.295 119.509 119.800 0.006 0.000 2.045 396 Q HA -0.140 4.198 4.340 -0.003 0.000 0.206 396 Q C 2.451 178.471 176.000 0.034 0.000 0.991 396 Q CA 2.132 57.905 55.803 -0.050 0.000 0.851 396 Q CB -0.863 27.879 28.738 0.008 0.000 0.911 396 Q HN 0.550 nan 8.270 nan 0.000 0.418 397 T N 0.917 115.547 114.554 0.125 0.000 2.699 397 T HA -0.197 4.151 4.350 -0.003 0.000 0.268 397 T C 1.562 176.363 174.700 0.167 0.000 1.036 397 T CA 1.484 63.673 62.100 0.149 0.000 1.147 397 T CB -0.464 68.503 68.868 0.164 0.000 0.862 397 T HN 0.268 nan 8.240 nan 0.000 0.446 398 Y N 1.715 122.025 120.300 0.016 0.000 2.165 398 Y HA -0.053 4.495 4.550 -0.003 0.000 0.286 398 Y C 2.050 177.978 175.900 0.048 0.000 1.155 398 Y CA 0.706 58.840 58.100 0.055 0.000 1.164 398 Y CB -0.881 37.650 38.460 0.119 0.000 0.978 398 Y HN 0.195 nan 8.280 nan 0.000 0.513 399 L N -0.173 121.062 121.223 0.020 0.000 2.027 399 L HA -0.215 4.122 4.340 -0.003 0.000 0.206 399 L C 2.168 179.037 176.870 -0.001 0.000 1.074 399 L CA 1.761 56.541 54.840 -0.100 0.000 0.745 399 L CB -0.473 41.460 42.059 -0.211 0.000 0.898 399 L HN -0.035 nan 8.230 nan 0.000 0.433 400 K N 0.089 120.514 120.400 0.041 0.000 2.487 400 K HA 0.116 4.434 4.320 -0.003 0.000 0.192 400 K C 2.000 178.678 176.600 0.130 0.000 1.027 400 K CA 0.485 56.814 56.287 0.071 0.000 1.054 400 K CB 0.014 32.553 32.500 0.066 0.000 0.824 400 K HN 0.231 nan 8.250 nan 0.000 0.510 401 A N 2.659 125.578 122.820 0.164 0.000 1.917 401 A HA -0.119 4.199 4.320 -0.003 0.000 0.219 401 A C -0.536 177.162 177.584 0.191 0.000 1.182 401 A CA 1.266 53.423 52.037 0.200 0.000 0.633 401 A CB -1.237 17.930 19.000 0.279 0.000 0.819 401 A HN 0.172 nan 8.150 nan 0.000 0.448 402 P HA -0.145 nan 4.420 nan 0.000 0.223 402 P C 1.214 178.581 177.300 0.111 0.000 1.151 402 P CA 1.362 64.537 63.100 0.125 0.000 0.787 402 P CB -0.049 31.706 31.700 0.091 0.000 0.788 403 Q N -2.094 117.772 119.800 0.109 0.000 2.219 403 Q HA 0.013 4.351 4.340 -0.003 0.000 0.209 403 Q C 0.371 176.427 176.000 0.093 0.000 0.854 403 Q CA -0.173 55.680 55.803 0.082 0.000 0.960 403 Q CB -0.375 28.392 28.738 0.048 0.000 1.116 403 Q HN 0.290 nan 8.270 nan 0.000 0.500 404 H N 0.783 119.885 119.070 0.054 0.000 2.790 404 H HA 0.206 4.760 4.556 -0.004 0.000 0.358 404 H C 0.757 176.114 175.328 0.049 0.000 1.103 404 H CA 0.960 57.038 56.048 0.050 0.000 1.426 404 H CB 1.555 31.350 29.762 0.056 0.000 1.424 404 H HN 0.257 nan 8.280 nan 0.000 0.599 405 A N 4.575 127.391 122.820 -0.006 0.000 1.940 405 A HA -0.167 4.151 4.320 -0.003 0.000 0.219 405 A C 0.927 178.645 177.584 0.223 0.000 1.176 405 A CA 1.092 53.181 52.037 0.086 0.000 0.631 405 A CB -0.081 18.915 19.000 -0.006 0.000 0.814 405 A HN 0.687 nan 8.150 nan 0.000 0.446 406 Q N -0.639 119.441 119.800 0.466 0.000 2.256 406 Q HA 0.489 4.827 4.340 -0.003 0.000 0.254 406 Q C 0.202 176.298 176.000 0.160 0.000 0.916 406 Q CA 0.056 56.015 55.803 0.260 0.000 0.932 406 Q CB 1.405 30.257 28.738 0.190 0.000 1.207 406 Q HN 0.367 nan 8.270 nan 0.000 0.426 407 Q N 0.257 120.129 119.800 0.120 0.000 2.089 407 Q HA 0.178 4.516 4.340 -0.003 0.000 0.227 407 Q C 0.733 176.802 176.000 0.114 0.000 0.774 407 Q CA 0.138 56.012 55.803 0.118 0.000 0.960 407 Q CB 0.854 29.664 28.738 0.120 0.000 1.179 407 Q HN 0.572 nan 8.270 nan 0.000 0.460 408 S N 0.999 116.758 115.700 0.100 0.000 2.399 408 S HA -0.043 4.425 4.470 -0.003 0.000 0.231 408 S C 1.928 176.603 174.600 0.125 0.000 1.022 408 S CA 0.906 59.166 58.200 0.099 0.000 0.983 408 S CB -0.021 63.230 63.200 0.084 0.000 0.803 408 S HN 0.315 nan 8.310 nan 0.000 0.480 409 I N 1.139 121.791 120.570 0.136 0.000 2.202 409 I HA -0.156 4.012 4.170 -0.003 0.000 0.242 409 I C 2.710 179.079 176.117 0.420 0.000 1.091 409 I CA 1.047 62.488 61.300 0.234 0.000 1.368 409 I CB -0.296 37.756 38.000 0.088 0.000 1.058 409 I HN 0.166 nan 8.210 nan 0.000 0.410 410 R N 0.651 121.383 120.500 0.387 0.000 2.096 410 R HA -0.190 4.148 4.340 -0.003 0.000 0.240 410 R C 2.258 178.675 176.300 0.195 0.000 1.139 410 R CA 1.460 57.764 56.100 0.342 0.000 0.952 410 R CB -0.310 30.150 30.300 0.268 0.000 0.854 410 R HN 0.347 nan 8.270 nan 0.000 0.436 411 E N 0.666 120.961 120.200 0.158 0.000 2.110 411 E HA -0.200 4.148 4.350 -0.003 0.000 0.193 411 E C 1.792 178.451 176.600 0.097 0.000 0.988 411 E CA 0.980 57.445 56.400 0.107 0.000 0.804 411 E CB -0.173 29.581 29.700 0.089 0.000 0.745 411 E HN 0.313 nan 8.360 nan 0.000 0.458 412 K N 0.082 120.548 120.400 0.111 0.000 2.032 412 K HA -0.166 4.152 4.320 -0.003 0.000 0.209 412 K C 1.350 177.933 176.600 -0.029 0.000 1.048 412 K CA 1.232 57.540 56.287 0.035 0.000 0.927 412 K CB -0.155 32.348 32.500 0.006 0.000 0.712 412 K HN 0.110 nan 8.250 nan 0.000 0.441 413 Y N 0.680 120.990 120.300 0.017 0.000 2.462 413 Y HA 0.107 4.656 4.550 -0.003 0.000 0.293 413 Y C 1.366 177.248 175.900 -0.030 0.000 1.195 413 Y CA 0.248 58.330 58.100 -0.030 0.000 1.276 413 Y CB 0.478 38.833 38.460 -0.175 0.000 1.082 413 Y HN 0.046 nan 8.280 nan 0.000 0.514 414 K N -0.510 119.944 120.400 0.090 0.000 2.211 414 K HA -0.030 4.287 4.320 -0.003 0.000 0.201 414 K C 0.771 177.404 176.600 0.056 0.000 1.052 414 K CA -0.014 56.306 56.287 0.056 0.000 0.973 414 K CB 0.017 32.542 32.500 0.042 0.000 0.766 414 K HN 0.068 nan 8.250 nan 0.000 0.466 415 N N 1.305 120.044 118.700 0.065 0.000 2.237 415 N HA -0.127 4.611 4.740 -0.003 0.000 0.245 415 N C 0.927 176.434 175.510 -0.005 0.000 1.239 415 N CA 0.476 53.543 53.050 0.028 0.000 0.842 415 N CB 0.919 39.428 38.487 0.037 0.000 1.089 415 N HN 0.116 nan 8.380 nan 0.000 0.454 416 S N 2.466 118.125 115.700 -0.069 0.000 2.453 416 S HA -0.141 4.327 4.470 -0.003 0.000 0.231 416 S C 1.697 176.136 174.600 -0.269 0.000 1.005 416 S CA 1.158 59.280 58.200 -0.130 0.000 0.949 416 S CB -0.163 62.963 63.200 -0.123 0.000 0.774 416 S HN 0.694 nan 8.310 nan 0.000 0.510 417 K N 0.462 120.680 120.400 -0.303 0.000 2.089 417 K HA -0.162 4.155 4.320 -0.003 0.000 0.210 417 K C 0.451 176.638 176.600 -0.689 0.000 1.048 417 K CA 1.802 57.765 56.287 -0.540 0.000 0.926 417 K CB -0.341 31.762 32.500 -0.661 0.000 0.714 417 K HN 0.640 nan 8.250 nan 0.000 0.448 418 Y N -0.329 119.921 120.300 -0.084 0.000 2.708 418 Y HA 0.191 4.739 4.550 -0.004 0.000 0.287 418 Y C -0.517 175.536 175.900 0.256 0.000 1.145 418 Y CA -0.319 57.847 58.100 0.110 0.000 1.249 418 Y CB -0.234 38.213 38.460 -0.021 0.000 1.152 418 Y HN 0.197 nan 8.280 nan 0.000 0.532 419 H N -1.508 117.600 119.070 0.064 0.000 2.861 419 H HA -0.180 4.374 4.556 -0.003 0.000 0.289 419 H C 1.682 177.041 175.328 0.053 0.000 1.176 419 H CA 0.471 56.546 56.048 0.045 0.000 1.146 419 H CB -1.659 28.129 29.762 0.044 0.000 1.330 419 H HN 0.581 nan 8.280 nan 0.000 0.379 420 G N -0.387 108.491 108.800 0.130 0.000 2.321 420 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.287 420 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.287 420 G C 1.224 176.161 174.900 0.062 0.000 1.018 420 G CA 1.204 46.354 45.100 0.083 0.000 0.855 420 G HN 1.208 nan 8.290 nan 0.000 0.507 421 V N -1.770 118.198 119.914 0.090 0.000 2.913 421 V HA -0.002 4.116 4.120 -0.003 0.000 0.260 421 V C 2.547 178.521 176.094 -0.201 0.000 1.098 421 V CA 2.301 64.604 62.300 0.005 0.000 1.121 421 V CB -0.327 31.534 31.823 0.064 0.000 0.714 421 V HN 1.106 nan 8.190 nan 0.000 0.487 422 S N 0.350 115.834 115.700 -0.359 0.000 2.561 422 S HA 0.145 4.613 4.470 -0.003 0.000 0.225 422 S C 1.582 176.085 174.600 -0.161 0.000 0.977 422 S CA 0.953 58.801 58.200 -0.587 0.000 0.926 422 S CB -0.618 62.170 63.200 -0.687 0.000 0.769 422 S HN 0.616 nan 8.310 nan 0.000 0.533 423 L N 0.561 121.745 121.223 -0.066 0.000 2.591 423 L HA 0.362 4.700 4.340 -0.003 0.000 0.228 423 L C 0.615 177.496 176.870 0.018 0.000 1.133 423 L CA -0.048 54.790 54.840 -0.003 0.000 0.880 423 L CB -0.335 41.729 42.059 0.008 0.000 1.033 423 L HN 0.242 nan 8.230 nan 0.000 0.450 424 L N -0.003 121.239 121.223 0.032 0.000 2.466 424 L HA 0.096 4.434 4.340 -0.003 0.000 0.257 424 L C -0.056 176.855 176.870 0.067 0.000 1.189 424 L CA -0.038 54.840 54.840 0.062 0.000 0.813 424 L CB 0.453 42.569 42.059 0.095 0.000 1.118 424 L HN 0.131 nan 8.230 nan 0.000 0.471 425 N N 1.406 120.120 118.700 0.024 0.000 2.421 425 N HA 0.338 5.076 4.740 -0.003 0.000 0.285 425 N C -2.485 172.940 175.510 -0.141 0.000 1.027 425 N CA -1.217 51.801 53.050 -0.054 0.000 0.918 425 N CB 0.964 39.429 38.487 -0.037 0.000 1.152 425 N HN 0.373 nan 8.380 nan 0.000 0.485 426 P HA 0.175 nan 4.420 nan 0.000 0.271 426 P C -2.529 174.696 177.300 -0.123 0.000 1.216 426 P CA -0.900 61.842 63.100 -0.597 0.000 0.776 426 P CB -0.085 30.967 31.700 -1.080 0.000 0.881 427 P HA 0.000 nan 4.420 nan 0.000 0.268 427 P C 1.045 178.461 177.300 0.192 0.000 1.208 427 P CA 0.043 63.218 63.100 0.124 0.000 0.777 427 P CB 0.408 32.226 31.700 0.197 0.000 0.875 428 E N 0.146 120.427 120.200 0.134 0.000 2.158 428 E HA -0.027 4.321 4.350 -0.003 0.000 0.191 428 E C 0.110 176.833 176.600 0.205 0.000 0.982 428 E CA 0.597 57.085 56.400 0.147 0.000 0.823 428 E CB -0.214 29.532 29.700 0.077 0.000 0.766 428 E HN 0.522 nan 8.360 nan 0.000 0.468 429 T N -2.435 112.197 114.554 0.129 0.000 2.906 429 T HA 0.491 4.839 4.350 -0.003 0.000 0.295 429 T C 0.571 175.237 174.700 -0.057 0.000 1.075 429 T CA -0.919 61.210 62.100 0.047 0.000 1.005 429 T CB 1.658 70.554 68.868 0.048 0.000 1.136 429 T HN 0.056 nan 8.240 nan 0.000 0.498 430 L N 0.095 121.201 121.223 -0.195 0.000 2.537 430 L HA 0.386 4.724 4.340 -0.003 0.000 0.224 430 L C 0.314 176.997 176.870 -0.312 0.000 1.065 430 L CA -0.187 54.441 54.840 -0.353 0.000 0.860 430 L CB -0.401 41.417 42.059 -0.402 0.000 1.086 430 L HN 0.882 nan 8.230 nan 0.000 0.482 431 N N 0.704 119.317 118.700 -0.145 0.000 2.753 431 N HA -0.128 4.610 4.740 -0.003 0.000 0.252 431 N C -0.963 174.484 175.510 -0.106 0.000 1.071 431 N CA 0.077 53.077 53.050 -0.084 0.000 0.690 431 N CB -1.093 37.383 38.487 -0.017 0.000 0.906 431 N HN 0.160 nan 8.380 nan 0.000 0.552 432 L N 0.000 121.156 121.223 -0.112 0.000 2.949 432 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 432 L CA 0.000 54.774 54.840 -0.110 0.000 0.813 432 L CB 0.000 41.963 42.059 -0.160 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502