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 1gmh_1_G DATA FIRST_RESID 150 DATA SEQUENCE NTPDRLQQAS LPLLSNTNcK KYWGTKIKDA MIcAGASGVS ScMGDSGGPL DATA SEQUENCE VCKKNGAWTL VGIVSWGSST cSTSTPGVYA RVTALVNWVQ QTLAAN 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 150 N HA 0.000 nan 4.740 nan 0.000 0.220 150 N C 0.000 175.511 175.510 0.001 0.000 1.280 150 N CA 0.000 53.051 53.050 0.002 0.000 0.885 150 N CB 0.000 38.489 38.487 0.003 0.000 1.341 151 T N 2.229 116.783 114.554 0.000 0.000 2.767 151 T HA 0.585 4.935 4.350 -0.000 0.000 0.284 151 T C -2.350 172.348 174.700 -0.002 0.000 0.973 151 T CA -0.987 61.112 62.100 -0.001 0.000 0.996 151 T CB 1.942 70.809 68.868 -0.001 0.000 0.927 151 T HN -0.048 nan 8.240 nan 0.000 0.456 152 P HA 0.369 nan 4.420 nan 0.000 0.275 152 P C 0.049 177.346 177.300 -0.005 0.000 1.227 152 P CA -0.384 62.714 63.100 -0.004 0.000 0.781 152 P CB 1.062 32.759 31.700 -0.006 0.000 0.906 153 D N 0.976 121.373 120.400 -0.005 0.000 2.137 153 D HA -0.007 4.633 4.640 -0.000 0.000 0.202 153 D C 0.576 176.872 176.300 -0.007 0.000 0.970 153 D CA 1.085 55.082 54.000 -0.005 0.000 0.837 153 D CB 0.242 41.039 40.800 -0.005 0.000 0.981 153 D HN 0.389 nan 8.370 nan 0.000 0.475 154 R N 0.551 121.046 120.500 -0.008 0.000 2.428 154 R HA 0.329 4.669 4.340 -0.000 0.000 0.294 154 R C -0.338 175.954 176.300 -0.014 0.000 1.000 154 R CA -1.031 55.063 56.100 -0.011 0.000 0.960 154 R CB 1.481 31.775 30.300 -0.011 0.000 1.076 154 R HN -0.030 nan 8.270 nan 0.000 0.475 155 L N 3.048 124.260 121.223 -0.018 0.000 2.540 155 L HA -0.054 4.286 4.340 -0.000 0.000 0.276 155 L C -0.360 176.495 176.870 -0.026 0.000 1.212 155 L CA 1.037 55.863 54.840 -0.023 0.000 0.893 155 L CB 0.343 42.385 42.059 -0.030 0.000 1.138 155 L HN 0.466 nan 8.230 nan 0.000 0.491 156 Q N 4.861 124.646 119.800 -0.024 0.000 2.248 156 Q HA 0.479 4.819 4.340 -0.000 0.000 0.263 156 Q C -0.997 174.982 176.000 -0.034 0.000 1.007 156 Q CA -0.608 55.180 55.803 -0.024 0.000 0.877 156 Q CB 1.999 30.728 28.738 -0.015 0.000 1.315 156 Q HN 0.768 nan 8.270 nan 0.000 0.454 157 Q N -0.968 118.811 119.800 -0.035 0.000 2.495 157 Q HA 0.903 5.243 4.340 -0.000 0.000 0.287 157 Q C -1.682 174.300 176.000 -0.030 0.000 1.078 157 Q CA -1.249 54.526 55.803 -0.047 0.000 0.793 157 Q CB 2.392 31.087 28.738 -0.072 0.000 1.459 157 Q HN 0.575 nan 8.270 nan 0.000 0.422 158 A N 0.957 123.758 122.820 -0.031 0.000 2.547 158 A HA 0.556 4.876 4.320 -0.000 0.000 0.298 158 A C -1.226 176.350 177.584 -0.013 0.000 1.062 158 A CA -0.659 51.369 52.037 -0.014 0.000 0.748 158 A CB 1.987 20.986 19.000 -0.002 0.000 1.288 158 A HN 0.548 nan 8.150 nan 0.000 0.396 159 S N 1.170 116.869 115.700 -0.001 0.000 2.537 159 S HA 0.765 5.235 4.470 -0.000 0.000 0.275 159 S C -0.188 174.413 174.600 0.002 0.000 1.272 159 S CA -0.211 57.995 58.200 0.011 0.000 1.050 159 S CB 0.377 63.592 63.200 0.024 0.000 0.961 159 S HN 1.352 nan 8.310 nan 0.000 0.496 160 L N 1.508 122.728 121.223 -0.005 0.000 2.582 160 L HA 0.806 5.146 4.340 -0.000 0.000 0.257 160 L C -3.044 173.808 176.870 -0.029 0.000 0.974 160 L CA -1.873 52.956 54.840 -0.019 0.000 0.851 160 L CB 1.833 43.876 42.059 -0.027 0.000 1.424 160 L HN 0.368 nan 8.230 nan 0.000 0.412 161 P HA 0.507 nan 4.420 nan 0.000 0.290 161 P C -1.072 176.202 177.300 -0.044 0.000 1.275 161 P CA -0.587 62.497 63.100 -0.026 0.000 0.841 161 P CB 2.009 33.705 31.700 -0.008 0.000 1.042 162 L N 2.005 123.202 121.223 -0.043 0.000 2.395 162 L HA 0.396 4.736 4.340 -0.000 0.000 0.269 162 L C 0.619 177.482 176.870 -0.012 0.000 1.133 162 L CA -0.662 54.149 54.840 -0.048 0.000 0.812 162 L CB 0.275 42.307 42.059 -0.045 0.000 1.125 162 L HN 0.252 nan 8.230 nan 0.000 0.452 163 L N 0.897 122.120 121.223 0.002 0.000 2.298 163 L HA 0.535 4.875 4.340 -0.000 0.000 0.268 163 L C 0.290 177.183 176.870 0.038 0.000 1.010 163 L CA -0.750 54.110 54.840 0.034 0.000 0.812 163 L CB 1.866 43.962 42.059 0.062 0.000 1.331 163 L HN 0.645 nan 8.230 nan 0.000 0.450 164 S N -1.697 114.034 115.700 0.051 0.000 2.616 164 S HA 0.242 4.712 4.470 -0.000 0.000 0.277 164 S C 0.416 175.058 174.600 0.070 0.000 1.234 164 S CA -0.715 57.515 58.200 0.050 0.000 1.028 164 S CB 1.229 64.455 63.200 0.044 0.000 0.988 164 S HN 0.661 nan 8.310 nan 0.000 0.522 165 N N 1.113 119.853 118.700 0.067 0.000 2.120 165 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 165 N C 1.344 176.909 175.510 0.093 0.000 1.024 165 N CA 1.620 54.721 53.050 0.084 0.000 0.852 165 N CB -0.332 38.198 38.487 0.073 0.000 1.003 165 N HN 0.686 nan 8.380 nan 0.000 0.424 166 T N 0.852 115.449 114.554 0.071 0.000 2.684 166 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 166 T C 1.643 176.386 174.700 0.071 0.000 1.036 166 T CA 1.345 63.483 62.100 0.064 0.000 1.148 166 T CB -0.412 68.483 68.868 0.044 0.000 0.863 166 T HN 0.301 nan 8.240 nan 0.000 0.436 167 N N 0.203 118.950 118.700 0.077 0.000 2.331 167 N HA -0.057 4.683 4.740 -0.000 0.000 0.180 167 N C 1.886 177.489 175.510 0.156 0.000 1.019 167 N CA 0.742 53.845 53.050 0.088 0.000 0.881 167 N CB -0.710 37.828 38.487 0.085 0.000 0.972 167 N HN 0.416 nan 8.380 nan 0.000 0.435 168 c N 0.303 119.013 118.600 0.183 0.000 2.468 168 c HA 0.227 4.797 4.570 -0.000 0.000 0.277 168 c C 2.006 176.278 174.090 0.304 0.000 1.400 168 c CA 0.270 56.771 56.329 0.286 0.000 1.770 168 c CB -0.991 41.657 42.510 0.230 0.000 1.905 168 c HN 0.360 nan 8.230 nan 0.000 0.519 169 K N 0.427 120.948 120.400 0.202 0.000 2.515 169 K HA -0.042 4.278 4.320 -0.000 0.000 0.196 169 K C 1.908 178.570 176.600 0.103 0.000 1.038 169 K CA 0.808 57.201 56.287 0.177 0.000 0.967 169 K CB 0.046 32.622 32.500 0.127 0.000 0.780 169 K HN 0.575 nan 8.250 nan 0.000 0.483 170 K N -0.699 119.724 120.400 0.038 0.000 2.228 170 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 170 K C 1.265 177.727 176.600 -0.230 0.000 1.051 170 K CA 1.062 57.273 56.287 -0.127 0.000 0.960 170 K CB 0.129 32.481 32.500 -0.247 0.000 0.743 170 K HN 0.165 nan 8.250 nan 0.000 0.458 171 Y N -1.586 118.655 120.300 -0.098 0.000 2.301 171 Y HA -0.041 4.509 4.550 0.000 0.000 0.295 171 Y C 1.414 177.054 175.900 -0.433 0.000 1.126 171 Y CA 0.658 58.562 58.100 -0.326 0.000 1.154 171 Y CB 0.073 38.248 38.460 -0.475 0.000 1.075 171 Y HN 0.056 nan 8.280 nan 0.000 0.534 172 W N -0.152 121.292 121.300 0.240 0.000 3.127 172 W HA 0.418 5.078 4.660 0.000 0.000 0.344 172 W C 1.478 178.104 176.519 0.179 0.000 1.151 172 W CA 0.461 57.943 57.345 0.229 0.000 1.765 172 W CB 0.037 29.666 29.460 0.281 0.000 1.085 172 W HN 0.205 nan 8.180 nan 0.000 0.596 173 G N 0.992 109.958 108.800 0.276 0.000 2.594 173 G HA2 -0.479 3.481 3.960 -0.000 0.000 0.297 173 G HA3 -0.479 3.481 3.960 -0.000 0.000 0.297 173 G C 0.886 175.911 174.900 0.209 0.000 1.273 173 G CA 1.024 46.236 45.100 0.186 0.000 0.974 173 G HN 0.099 nan 8.290 nan 0.000 0.552 174 T N 0.656 115.303 114.554 0.156 0.000 3.139 174 T HA -0.006 4.344 4.350 -0.000 0.000 0.267 174 T C 2.153 176.937 174.700 0.140 0.000 1.164 174 T CA 2.097 64.272 62.100 0.125 0.000 1.075 174 T CB -0.404 68.511 68.868 0.079 0.000 0.904 174 T HN 0.494 nan 8.240 nan 0.000 0.540 175 K N 0.316 120.846 120.400 0.216 0.000 2.365 175 K HA 0.094 4.414 4.320 -0.000 0.000 0.199 175 K C 0.322 177.078 176.600 0.260 0.000 1.045 175 K CA 0.364 56.767 56.287 0.193 0.000 0.962 175 K CB 0.221 32.878 32.500 0.261 0.000 0.759 175 K HN 0.316 nan 8.250 nan 0.000 0.469 176 I N 2.959 123.700 120.570 0.285 0.000 2.379 176 I HA 0.056 4.226 4.170 -0.000 0.000 0.290 176 I C 0.279 176.487 176.117 0.152 0.000 1.063 176 I CA 0.014 61.459 61.300 0.240 0.000 1.351 176 I CB 0.441 38.578 38.000 0.228 0.000 1.410 176 I HN -0.062 nan 8.210 nan 0.000 0.505 177 K N 4.498 124.975 120.400 0.130 0.000 2.245 177 K HA 0.292 4.612 4.320 -0.000 0.000 0.234 177 K C 0.572 177.214 176.600 0.070 0.000 1.021 177 K CA -0.810 55.525 56.287 0.080 0.000 0.898 177 K CB 0.904 33.437 32.500 0.055 0.000 1.163 177 K HN 0.256 nan 8.250 nan 0.000 0.459 178 D N 1.055 121.485 120.400 0.050 0.000 2.158 178 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 178 D C 1.093 177.419 176.300 0.043 0.000 0.995 178 D CA 1.655 55.681 54.000 0.043 0.000 0.846 178 D CB -0.003 40.816 40.800 0.032 0.000 0.941 178 D HN 0.616 nan 8.370 nan 0.000 0.456 179 A N -0.589 122.255 122.820 0.040 0.000 2.276 179 A HA 0.176 4.496 4.320 -0.000 0.000 0.212 179 A C 0.568 178.185 177.584 0.054 0.000 1.230 179 A CA 0.149 52.208 52.037 0.037 0.000 0.844 179 A CB -0.412 18.596 19.000 0.014 0.000 0.860 179 A HN 0.139 nan 8.150 nan 0.000 0.486 180 M N -0.571 119.070 119.600 0.068 0.000 2.598 180 M HA 0.629 5.109 4.480 -0.000 0.000 0.317 180 M C -0.678 175.661 176.300 0.064 0.000 1.179 180 M CA -0.284 55.062 55.300 0.077 0.000 0.936 180 M CB 2.412 35.074 32.600 0.103 0.000 1.713 180 M HN 0.173 nan 8.290 nan 0.000 0.460 181 I N 0.915 121.523 120.570 0.064 0.000 2.656 181 I HA 0.527 4.697 4.170 -0.000 0.000 0.292 181 I C -1.477 174.687 176.117 0.078 0.000 1.144 181 I CA -0.542 60.791 61.300 0.056 0.000 1.038 181 I CB 1.455 39.477 38.000 0.036 0.000 1.244 181 I HN 0.796 nan 8.210 nan 0.000 0.420 182 c N 5.746 124.379 118.600 0.054 0.000 2.358 182 c HA 1.000 5.570 4.570 -0.000 0.000 0.354 182 c C 0.233 174.334 174.090 0.018 0.000 1.183 182 c CA -0.317 56.055 56.329 0.072 0.000 2.150 182 c CB 0.788 43.334 42.510 0.061 0.000 2.361 182 c HN 0.845 nan 8.230 nan 0.000 0.535 183 A N 1.093 123.937 122.820 0.040 0.000 2.589 183 A HA 0.904 5.224 4.320 -0.000 0.000 0.296 183 A C -0.103 177.494 177.584 0.021 0.000 1.062 183 A CA 0.470 52.471 52.037 -0.060 0.000 0.686 183 A CB 0.874 19.668 19.000 -0.343 0.000 1.282 183 A HN 2.579 nan 8.150 nan 0.000 0.404 184 G N 0.281 109.070 108.800 -0.019 0.000 2.501 184 G HA2 0.506 4.466 3.960 -0.000 0.000 0.213 184 G HA3 0.506 4.466 3.960 -0.000 0.000 0.213 184 G C 0.807 175.679 174.900 -0.047 0.000 1.158 184 G CA 1.576 46.667 45.100 -0.014 0.000 1.079 184 G HN 2.687 nan 8.290 nan 0.000 0.586 185 A N -1.979 120.796 122.820 -0.074 0.000 2.905 185 A HA 0.125 4.445 4.320 -0.000 0.000 0.260 185 A C 1.564 179.125 177.584 -0.039 0.000 1.398 185 A CA 2.596 54.562 52.037 -0.117 0.000 0.840 185 A CB -2.170 16.687 19.000 -0.239 0.000 1.059 185 A HN 2.621 nan 8.150 nan 0.000 0.647 186 S N -2.273 113.415 115.700 -0.020 0.000 2.663 186 S HA 0.512 4.982 4.470 -0.000 0.000 0.243 186 S C 1.687 176.288 174.600 0.000 0.000 1.009 186 S CA 1.016 59.214 58.200 -0.003 0.000 0.988 186 S CB 0.399 63.598 63.200 -0.002 0.000 0.896 186 S HN 2.454 nan 8.310 nan 0.000 0.502 187 G N 0.440 109.240 108.800 -0.001 0.000 2.179 187 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.220 187 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.220 187 G C 0.026 174.928 174.900 0.003 0.000 0.990 187 G CA 0.115 45.216 45.100 0.003 0.000 0.646 187 G HN 1.660 nan 8.290 nan 0.000 0.517 188 V N -2.914 117.002 119.914 0.003 0.000 3.160 188 V HA 0.991 5.111 4.120 -0.000 0.000 0.310 188 V C -0.370 175.730 176.094 0.011 0.000 1.181 188 V CA 0.017 62.322 62.300 0.007 0.000 1.047 188 V CB 1.968 33.796 31.823 0.008 0.000 1.068 188 V HN 1.654 nan 8.190 nan 0.000 0.441 189 S N 0.709 116.419 115.700 0.017 0.000 2.542 189 S HA 0.601 5.070 4.470 -0.000 0.000 0.276 189 S C -0.580 174.032 174.600 0.020 0.000 1.148 189 S CA -0.207 58.006 58.200 0.020 0.000 0.886 189 S CB 1.813 65.020 63.200 0.012 0.000 1.109 189 S HN 1.355 nan 8.310 nan 0.000 0.458 190 S N 2.038 117.750 115.700 0.019 0.000 2.585 190 S HA 0.613 5.083 4.470 -0.000 0.000 0.273 190 S C -0.058 174.528 174.600 -0.023 0.000 1.339 190 S CA -0.370 57.827 58.200 -0.005 0.000 1.028 190 S CB 0.930 64.100 63.200 -0.050 0.000 0.906 190 S HN 0.843 nan 8.310 nan 0.000 0.528 191 c N 1.868 120.456 118.600 -0.020 0.000 3.318 191 c HA 0.588 5.158 4.570 -0.000 0.000 0.329 191 c C -0.770 173.312 174.090 -0.014 0.000 1.449 191 c CA -0.997 55.325 56.329 -0.012 0.000 1.397 191 c CB 0.867 43.377 42.510 0.000 0.000 1.810 191 c HN 0.874 nan 8.230 nan 0.000 0.449 192 M N 2.459 122.056 119.600 -0.005 0.000 2.338 192 M HA 0.334 4.814 4.480 -0.000 0.000 0.360 192 M C 1.244 177.541 176.300 -0.006 0.000 1.547 192 M CA 2.154 57.452 55.300 -0.004 0.000 1.001 192 M CB -0.262 32.339 32.600 0.002 0.000 2.008 192 M HN 1.108 nan 8.290 nan 0.000 0.464 193 G N 1.761 110.556 108.800 -0.009 0.000 2.218 193 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 193 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 193 G C 0.753 175.648 174.900 -0.009 0.000 0.994 193 G CA 0.065 45.160 45.100 -0.007 0.000 0.637 193 G HN 0.626 nan 8.290 nan 0.000 0.505 194 D N 1.032 121.423 120.400 -0.014 0.000 2.289 194 D HA 0.162 4.801 4.640 -0.000 0.000 0.207 194 D C 1.519 177.808 176.300 -0.019 0.000 0.966 194 D CA 0.833 54.824 54.000 -0.014 0.000 0.868 194 D CB 0.008 40.798 40.800 -0.016 0.000 0.943 194 D HN 0.370 nan 8.370 nan 0.000 0.514 195 S N -0.756 114.927 115.700 -0.030 0.000 2.558 195 S HA 0.269 4.739 4.470 -0.000 0.000 0.291 195 S C 1.561 176.155 174.600 -0.010 0.000 1.306 195 S CA 0.844 59.025 58.200 -0.033 0.000 1.056 195 S CB 0.941 64.125 63.200 -0.027 0.000 0.836 195 S HN 0.472 nan 8.310 nan 0.000 0.504 196 G N 1.827 110.625 108.800 -0.003 0.000 2.284 196 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.247 196 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.247 196 G C 0.471 175.388 174.900 0.029 0.000 1.012 196 G CA 0.086 45.196 45.100 0.017 0.000 0.618 196 G HN 1.142 nan 8.290 nan 0.000 0.521 197 G N 0.950 109.766 108.800 0.026 0.000 2.651 197 G HA2 0.590 4.550 3.960 -0.000 0.000 0.260 197 G HA3 0.590 4.550 3.960 -0.000 0.000 0.260 197 G C -1.879 173.060 174.900 0.065 0.000 1.216 197 G CA -0.059 45.062 45.100 0.034 0.000 0.913 197 G HN 0.436 nan 8.290 nan 0.000 0.535 198 P HA 0.403 nan 4.420 nan 0.000 0.285 198 P C -1.229 176.110 177.300 0.063 0.000 1.269 198 P CA -0.740 62.397 63.100 0.062 0.000 0.844 198 P CB 2.090 33.803 31.700 0.021 0.000 1.094 199 L N 3.097 124.344 121.223 0.041 0.000 2.388 199 L HA 0.423 4.763 4.340 -0.000 0.000 0.267 199 L C -0.848 176.017 176.870 -0.009 0.000 0.995 199 L CA -0.837 53.967 54.840 -0.060 0.000 0.864 199 L CB 0.882 42.780 42.059 -0.268 0.000 1.216 199 L HN 0.211 nan 8.230 nan 0.000 0.430 200 V N 1.445 121.377 119.914 0.031 0.000 2.715 200 V HA 0.786 4.906 4.120 -0.000 0.000 0.310 200 V C -0.414 175.855 176.094 0.292 0.000 1.054 200 V CA -0.603 61.799 62.300 0.170 0.000 0.928 200 V CB 1.402 33.347 31.823 0.204 0.000 1.007 200 V HN 0.793 nan 8.190 nan 0.000 0.437 201 C N 3.778 123.238 119.300 0.267 0.000 2.441 201 C HA 0.582 5.042 4.460 -0.000 0.000 0.318 201 C C 0.063 175.033 174.990 -0.032 0.000 1.222 201 C CA -0.839 58.266 59.018 0.144 0.000 1.474 201 C CB 1.016 28.774 27.740 0.031 0.000 2.125 201 C HN 1.077 nan 8.230 nan 0.000 0.479 202 K N 2.749 122.922 120.400 -0.378 0.000 2.339 202 K HA 0.356 4.675 4.320 -0.000 0.000 0.286 202 K C -0.474 175.902 176.600 -0.374 0.000 1.050 202 K CA 0.315 56.142 56.287 -0.766 0.000 0.956 202 K CB 0.351 32.146 32.500 -1.175 0.000 0.990 202 K HN 0.731 nan 8.250 nan 0.000 0.475 203 K N 3.726 123.945 120.400 -0.302 0.000 2.588 203 K HA 0.141 4.461 4.320 -0.000 0.000 0.250 203 K C -1.101 175.412 176.600 -0.145 0.000 0.972 203 K CA -0.564 55.617 56.287 -0.177 0.000 0.821 203 K CB 0.885 33.320 32.500 -0.109 0.000 1.249 203 K HN 0.745 nan 8.250 nan 0.000 0.442 204 N N 2.318 120.944 118.700 -0.123 0.000 2.725 204 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 204 N C 0.483 175.928 175.510 -0.109 0.000 1.103 204 N CA 1.664 54.658 53.050 -0.093 0.000 0.707 204 N CB -1.143 37.305 38.487 -0.065 0.000 1.043 204 N HN 1.110 nan 8.380 nan 0.000 0.553 205 G N -2.338 106.366 108.800 -0.161 0.000 2.199 205 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.254 205 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.254 205 G C 0.144 174.909 174.900 -0.226 0.000 0.982 205 G CA 0.813 45.806 45.100 -0.179 0.000 0.632 205 G HN 1.240 nan 8.290 nan 0.000 0.529 206 A N -0.664 122.026 122.820 -0.217 0.000 2.340 206 A HA 0.682 5.002 4.320 -0.000 0.000 0.331 206 A C -0.357 177.081 177.584 -0.243 0.000 1.140 206 A CA -0.669 51.264 52.037 -0.172 0.000 0.801 206 A CB 0.747 19.716 19.000 -0.051 0.000 1.234 206 A HN 0.613 nan 8.150 nan 0.000 0.469 207 W N 1.406 122.702 121.300 -0.006 0.000 2.304 207 W HA 0.433 5.093 4.660 -0.000 0.000 0.313 207 W C 0.065 176.581 176.519 -0.006 0.000 1.323 207 W CA 0.592 57.932 57.345 -0.007 0.000 1.223 207 W CB 1.161 30.617 29.460 -0.006 0.000 1.237 207 W HN 0.555 nan 8.180 nan 0.000 0.535 208 T N 4.735 119.412 114.554 0.205 0.000 2.807 208 T HA 0.264 4.614 4.350 -0.000 0.000 0.279 208 T C -0.812 173.961 174.700 0.122 0.000 0.993 208 T CA -0.828 61.344 62.100 0.120 0.000 0.970 208 T CB 1.124 70.020 68.868 0.047 0.000 0.950 208 T HN 0.161 nan 8.240 nan 0.000 0.441 209 L N 5.038 126.318 121.223 0.095 0.000 2.485 209 L HA 0.215 4.555 4.340 -0.000 0.000 0.279 209 L C 0.843 177.750 176.870 0.061 0.000 1.124 209 L CA 0.575 55.462 54.840 0.078 0.000 0.888 209 L CB 0.053 42.155 42.059 0.072 0.000 1.217 209 L HN 0.591 nan 8.230 nan 0.000 0.464 210 V N 4.265 124.207 119.914 0.046 0.000 3.125 210 V HA 0.432 4.551 4.120 -0.000 0.000 0.249 210 V C 1.044 177.154 176.094 0.025 0.000 1.113 210 V CA 0.901 63.216 62.300 0.025 0.000 1.106 210 V CB 0.172 31.995 31.823 0.000 0.000 0.768 210 V HN 0.869 nan 8.190 nan 0.000 0.468 211 G N -0.859 107.961 108.800 0.033 0.000 2.684 211 G HA2 0.681 4.640 3.960 -0.000 0.000 0.290 211 G HA3 0.681 4.640 3.960 -0.000 0.000 0.290 211 G C -1.754 173.245 174.900 0.164 0.000 1.425 211 G CA -0.541 44.616 45.100 0.096 0.000 0.822 211 G HN -0.005 nan 8.290 nan 0.000 0.482 212 I N 0.800 121.501 120.570 0.219 0.000 2.466 212 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 212 I C 0.029 176.220 176.117 0.123 0.000 1.026 212 I CA -1.033 60.365 61.300 0.163 0.000 1.078 212 I CB 2.322 40.379 38.000 0.095 0.000 1.249 212 I HN 0.185 nan 8.210 nan 0.000 0.429 213 V N 5.298 125.259 119.914 0.078 0.000 2.486 213 V HA -0.074 4.046 4.120 -0.000 0.000 0.290 213 V C 0.910 176.885 176.094 -0.198 0.000 0.991 213 V CA 0.762 62.932 62.300 -0.217 0.000 1.142 213 V CB 0.402 32.161 31.823 -0.106 0.000 0.926 213 V HN 0.965 nan 8.190 nan 0.000 0.472 214 S N 5.133 120.641 115.700 -0.319 0.000 2.942 214 S HA 0.333 4.803 4.470 -0.000 0.000 0.220 214 S C 0.083 174.675 174.600 -0.014 0.000 0.945 214 S CA 0.040 58.178 58.200 -0.104 0.000 0.851 214 S CB 0.511 63.716 63.200 0.009 0.000 0.820 214 S HN 0.897 nan 8.310 nan 0.000 0.624 215 W N -0.296 120.805 121.300 -0.332 0.000 2.988 215 W HA 0.638 5.297 4.660 -0.000 0.000 0.355 215 W C -0.320 175.975 176.519 -0.374 0.000 1.233 215 W CA -0.435 56.723 57.345 -0.312 0.000 1.176 215 W CB 0.275 29.552 29.460 -0.305 0.000 1.477 215 W HN 0.508 nan 8.180 nan 0.000 0.582 216 G N 0.264 108.982 108.800 -0.138 0.000 2.435 216 G HA2 0.345 4.305 3.960 -0.000 0.000 0.296 216 G HA3 0.345 4.305 3.960 -0.000 0.000 0.296 216 G C -1.160 173.832 174.900 0.153 0.000 1.240 216 G CA -0.233 44.711 45.100 -0.260 0.000 0.872 216 G HN 0.825 nan 8.290 nan 0.000 0.480 217 S N -0.222 115.686 115.700 0.348 0.000 2.552 217 S HA 0.265 4.734 4.470 -0.000 0.000 0.289 217 S C 1.854 176.584 174.600 0.216 0.000 1.304 217 S CA 0.844 59.272 58.200 0.381 0.000 1.063 217 S CB 0.630 63.971 63.200 0.235 0.000 0.848 217 S HN 1.744 nan 8.310 nan 0.000 0.499 218 S N 2.638 118.465 115.700 0.213 0.000 2.547 218 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 218 S C 1.283 175.935 174.600 0.088 0.000 0.980 218 S CA 0.907 59.184 58.200 0.128 0.000 0.941 218 S CB -0.653 62.617 63.200 0.116 0.000 0.763 218 S HN 0.975 nan 8.310 nan 0.000 0.532 219 T N -3.435 111.172 114.554 0.089 0.000 3.091 219 T HA 0.288 4.638 4.350 -0.000 0.000 0.277 219 T C 0.545 175.274 174.700 0.048 0.000 0.996 219 T CA 0.177 62.312 62.100 0.058 0.000 0.897 219 T CB -1.065 67.833 68.868 0.049 0.000 1.109 219 T HN 0.439 nan 8.240 nan 0.000 0.534 220 c N 2.231 120.866 118.600 0.058 0.000 4.350 220 c HA -0.138 4.432 4.570 -0.000 0.000 0.302 220 c C 0.993 175.103 174.090 0.033 0.000 1.390 220 c CA 0.295 56.648 56.329 0.040 0.000 2.016 220 c CB -3.332 39.192 42.510 0.024 0.000 1.271 220 c HN 0.943 nan 8.230 nan 0.000 0.760 221 S N 0.850 116.575 115.700 0.042 0.000 2.515 221 S HA 0.318 4.788 4.470 -0.000 0.000 0.285 221 S C 1.431 176.035 174.600 0.008 0.000 1.265 221 S CA 0.672 58.886 58.200 0.024 0.000 1.079 221 S CB 0.885 64.099 63.200 0.024 0.000 0.877 221 S HN 1.062 nan 8.310 nan 0.000 0.493 222 T N 1.301 115.857 114.554 0.003 0.000 3.160 222 T HA -0.009 4.341 4.350 -0.000 0.000 0.257 222 T C 1.390 176.078 174.700 -0.019 0.000 1.147 222 T CA 0.785 62.883 62.100 -0.005 0.000 1.064 222 T CB -0.375 68.495 68.868 0.002 0.000 0.949 222 T HN 0.717 nan 8.240 nan 0.000 0.526 223 S N 0.669 116.356 115.700 -0.023 0.000 2.554 223 S HA 0.230 4.700 4.470 -0.000 0.000 0.226 223 S C 0.667 175.205 174.600 -0.102 0.000 0.980 223 S CA -0.085 58.100 58.200 -0.025 0.000 0.939 223 S CB -0.087 63.123 63.200 0.017 0.000 0.832 223 S HN 0.689 nan 8.310 nan 0.000 0.486 224 T N 1.334 115.788 114.554 -0.166 0.000 2.863 224 T HA 0.654 5.004 4.350 -0.000 0.000 0.285 224 T C -3.394 171.128 174.700 -0.298 0.000 1.009 224 T CA -2.309 59.560 62.100 -0.384 0.000 0.989 224 T CB 1.830 70.563 68.868 -0.226 0.000 1.004 224 T HN -0.015 nan 8.240 nan 0.000 0.455 225 P HA 0.316 nan 4.420 nan 0.000 0.271 225 P C 0.392 177.721 177.300 0.048 0.000 1.216 225 P CA 0.073 63.078 63.100 -0.158 0.000 0.776 225 P CB 0.428 32.011 31.700 -0.195 0.000 0.881 226 G N 1.643 110.450 108.800 0.012 0.000 2.420 226 G HA2 0.474 4.434 3.960 -0.000 0.000 0.284 226 G HA3 0.474 4.434 3.960 -0.000 0.000 0.284 226 G C -0.758 173.985 174.900 -0.260 0.000 1.177 226 G CA -0.447 44.577 45.100 -0.127 0.000 0.841 226 G HN 0.357 nan 8.290 nan 0.000 0.527 227 V N 1.525 120.960 119.914 -0.799 0.000 2.459 227 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 227 V C -1.000 174.626 176.094 -0.781 0.000 1.029 227 V CA -0.679 61.115 62.300 -0.843 0.000 0.874 227 V CB 0.966 31.753 31.823 -1.727 0.000 0.985 227 V HN 0.637 nan 8.190 nan 0.000 0.438 228 Y N 1.368 121.506 120.300 -0.270 0.000 2.536 228 Y HA 0.735 5.284 4.550 -0.000 0.000 0.347 228 Y C 0.449 176.313 175.900 -0.060 0.000 1.000 228 Y CA -0.953 57.071 58.100 -0.127 0.000 1.051 228 Y CB 1.850 40.258 38.460 -0.087 0.000 1.259 228 Y HN 0.724 nan 8.280 nan 0.000 0.468 229 A N 2.547 125.437 122.820 0.116 0.000 2.409 229 A HA 0.361 4.681 4.320 -0.000 0.000 0.267 229 A C 0.177 177.818 177.584 0.094 0.000 1.127 229 A CA -0.543 51.545 52.037 0.086 0.000 0.795 229 A CB 0.011 19.048 19.000 0.062 0.000 1.061 229 A HN 0.797 nan 8.150 nan 0.000 0.502 230 R N 3.501 124.045 120.500 0.073 0.000 2.248 230 R HA 0.271 4.611 4.340 -0.000 0.000 0.337 230 R C 0.386 176.723 176.300 0.062 0.000 1.085 230 R CA -0.355 55.782 56.100 0.063 0.000 0.934 230 R CB 0.278 30.609 30.300 0.052 0.000 1.034 230 R HN 0.538 nan 8.270 nan 0.000 0.465 231 V N 3.372 123.325 119.914 0.066 0.000 2.469 231 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 231 V C 2.347 178.483 176.094 0.070 0.000 1.064 231 V CA 2.414 64.758 62.300 0.074 0.000 1.066 231 V CB -0.691 31.177 31.823 0.074 0.000 0.667 231 V HN 0.959 nan 8.190 nan 0.000 0.461 232 T N -1.205 113.382 114.554 0.055 0.000 2.881 232 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 232 T C 1.730 176.462 174.700 0.055 0.000 1.068 232 T CA 1.374 63.504 62.100 0.050 0.000 1.131 232 T CB -0.339 68.550 68.868 0.036 0.000 0.871 232 T HN 0.496 nan 8.240 nan 0.000 0.479 233 A N 0.557 123.410 122.820 0.055 0.000 2.178 233 A HA 0.507 4.827 4.320 -0.000 0.000 0.211 233 A C 2.063 179.687 177.584 0.067 0.000 1.157 233 A CA 0.320 52.388 52.037 0.052 0.000 0.780 233 A CB -0.304 18.719 19.000 0.039 0.000 0.828 233 A HN 0.563 nan 8.150 nan 0.000 0.476 234 L N -1.819 119.460 121.223 0.092 0.000 2.817 234 L HA 0.148 4.488 4.340 -0.000 0.000 0.248 234 L C 1.960 178.967 176.870 0.229 0.000 1.133 234 L CA 0.058 54.987 54.840 0.149 0.000 0.935 234 L CB 0.376 42.502 42.059 0.112 0.000 1.266 234 L HN 0.167 nan 8.230 nan 0.000 0.535 235 V N 0.971 120.976 119.914 0.151 0.000 2.392 235 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 235 V C 1.894 178.058 176.094 0.116 0.000 1.059 235 V CA 2.431 64.806 62.300 0.125 0.000 1.051 235 V CB -0.289 31.581 31.823 0.079 0.000 0.658 235 V HN 0.568 nan 8.190 nan 0.000 0.455 236 N N -1.391 117.383 118.700 0.123 0.000 2.120 236 N HA -0.245 4.494 4.740 -0.000 0.000 0.188 236 N C 1.610 177.198 175.510 0.131 0.000 1.024 236 N CA 1.672 54.783 53.050 0.101 0.000 0.852 236 N CB -0.337 38.205 38.487 0.091 0.000 1.003 236 N HN 0.765 nan 8.380 nan 0.000 0.424 237 W N 1.836 123.143 121.300 0.012 0.000 2.358 237 W HA -0.121 4.540 4.660 0.000 0.000 0.303 237 W C 1.821 178.346 176.519 0.010 0.000 1.208 237 W CA 0.765 58.116 57.345 0.010 0.000 1.274 237 W CB -0.536 28.931 29.460 0.011 0.000 1.138 237 W HN -0.255 nan 8.180 nan 0.000 0.515 238 V N 0.993 120.897 119.914 -0.016 0.000 2.332 238 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 238 V C 2.328 178.264 176.094 -0.263 0.000 1.055 238 V CA 2.453 64.589 62.300 -0.273 0.000 1.038 238 V CB -1.027 30.805 31.823 0.013 0.000 0.651 238 V HN 0.218 nan 8.190 nan 0.000 0.450 239 Q N -0.976 118.746 119.800 -0.130 0.000 2.123 239 Q HA -0.130 4.209 4.340 -0.000 0.000 0.199 239 Q C 2.351 178.272 176.000 -0.133 0.000 0.966 239 Q CA 1.303 57.046 55.803 -0.101 0.000 0.845 239 Q CB -0.206 28.509 28.738 -0.039 0.000 0.907 239 Q HN 0.550 nan 8.270 nan 0.000 0.439 240 Q N -0.879 118.826 119.800 -0.158 0.000 2.079 240 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 240 Q C 1.977 177.843 176.000 -0.222 0.000 0.974 240 Q CA 1.738 57.453 55.803 -0.146 0.000 0.840 240 Q CB -0.256 28.425 28.738 -0.094 0.000 0.898 240 Q HN 0.399 nan 8.270 nan 0.000 0.430 241 T N 1.459 115.770 114.554 -0.406 0.000 2.821 241 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 241 T C 1.901 176.442 174.700 -0.266 0.000 1.046 241 T CA 0.698 62.539 62.100 -0.431 0.000 1.139 241 T CB -0.096 68.282 68.868 -0.817 0.000 0.871 241 T HN 0.028 nan 8.240 nan 0.000 0.454 242 L N 1.011 122.092 121.223 -0.236 0.000 2.109 242 L HA 0.172 4.512 4.340 -0.000 0.000 0.207 242 L C 2.756 179.564 176.870 -0.104 0.000 1.086 242 L CA 1.257 56.009 54.840 -0.147 0.000 0.760 242 L CB -1.107 40.877 42.059 -0.125 0.000 0.910 242 L HN 0.214 nan 8.230 nan 0.000 0.437 243 A N -0.507 122.252 122.820 -0.102 0.000 1.865 243 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 243 A C 2.333 179.879 177.584 -0.062 0.000 1.191 243 A CA 1.861 53.856 52.037 -0.070 0.000 0.623 243 A CB -1.004 17.959 19.000 -0.062 0.000 0.826 243 A HN 0.365 nan 8.150 nan 0.000 0.444 244 A N -1.223 121.553 122.820 -0.074 0.000 2.206 244 A HA 0.142 4.462 4.320 -0.000 0.000 0.211 244 A C 0.822 178.373 177.584 -0.055 0.000 1.158 244 A CA 0.460 52.461 52.037 -0.059 0.000 0.761 244 A CB -0.263 18.700 19.000 -0.062 0.000 0.801 244 A HN 0.591 nan 8.150 nan 0.000 0.473 245 N N 0.000 118.661 118.700 -0.065 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 245 N CB 0.000 38.449 38.487 -0.063 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667