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 4vgc_1_C DATA FIRST_RESID 151 DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE CKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 151 T HA 0.000 nan 4.350 nan 0.000 0.228 151 T C 0.000 174.700 174.700 0.000 0.000 1.109 151 T CA 0.000 62.101 62.100 0.001 0.000 1.349 151 T CB 0.000 68.869 68.868 0.001 0.000 0.612 152 P HA 0.588 nan 4.420 nan 0.000 0.284 152 P C -0.252 177.047 177.300 -0.003 0.000 1.258 152 P CA -0.418 62.681 63.100 -0.002 0.000 0.824 152 P CB 1.270 32.969 31.700 -0.002 0.000 1.038 153 D N 0.270 120.668 120.400 -0.003 0.000 2.103 153 D HA -0.019 4.621 4.640 -0.000 0.000 0.199 153 D C 0.521 176.817 176.300 -0.006 0.000 0.978 153 D CA 1.216 55.214 54.000 -0.004 0.000 0.829 153 D CB 0.147 40.945 40.800 -0.004 0.000 0.981 153 D HN 0.326 nan 8.370 nan 0.000 0.464 154 R N 0.142 120.637 120.500 -0.007 0.000 2.457 154 R HA 0.364 4.704 4.340 -0.000 0.000 0.284 154 R C -0.436 175.857 176.300 -0.013 0.000 1.024 154 R CA -0.820 55.274 56.100 -0.010 0.000 1.025 154 R CB 0.984 31.278 30.300 -0.010 0.000 1.063 154 R HN -0.036 nan 8.270 nan 0.000 0.493 155 L N 2.619 123.832 121.223 -0.017 0.000 2.540 155 L HA -0.005 4.335 4.340 -0.000 0.000 0.276 155 L C -0.514 176.341 176.870 -0.024 0.000 1.212 155 L CA 0.990 55.817 54.840 -0.022 0.000 0.893 155 L CB 0.308 42.349 42.059 -0.030 0.000 1.138 155 L HN 0.462 nan 8.230 nan 0.000 0.491 156 Q N 4.707 124.493 119.800 -0.023 0.000 2.248 156 Q HA 0.468 4.808 4.340 -0.000 0.000 0.263 156 Q C -0.958 175.023 176.000 -0.032 0.000 1.007 156 Q CA -0.546 55.244 55.803 -0.022 0.000 0.877 156 Q CB 1.966 30.697 28.738 -0.012 0.000 1.315 156 Q HN 0.775 nan 8.270 nan 0.000 0.454 157 Q N -0.984 118.796 119.800 -0.034 0.000 2.495 157 Q HA 0.897 5.237 4.340 -0.000 0.000 0.287 157 Q C -1.746 174.236 176.000 -0.030 0.000 1.078 157 Q CA -1.207 54.567 55.803 -0.047 0.000 0.793 157 Q CB 2.337 31.030 28.738 -0.074 0.000 1.459 157 Q HN 0.554 nan 8.270 nan 0.000 0.422 158 A N 0.985 123.787 122.820 -0.030 0.000 2.555 158 A HA 0.591 4.911 4.320 -0.000 0.000 0.297 158 A C -1.206 176.371 177.584 -0.012 0.000 1.060 158 A CA -0.678 51.351 52.037 -0.013 0.000 0.710 158 A CB 1.950 20.950 19.000 0.000 0.000 1.282 158 A HN 0.605 nan 8.150 nan 0.000 0.399 159 S N 1.123 116.823 115.700 0.000 0.000 2.586 159 S HA 0.826 5.296 4.470 -0.000 0.000 0.274 159 S C -0.174 174.428 174.600 0.004 0.000 1.281 159 S CA -0.307 57.900 58.200 0.011 0.000 1.035 159 S CB 0.703 63.919 63.200 0.026 0.000 0.962 159 S HN 1.395 nan 8.310 nan 0.000 0.512 160 L N -0.346 120.875 121.223 -0.004 0.000 2.653 160 L HA 0.730 5.070 4.340 -0.000 0.000 0.257 160 L C -3.099 173.758 176.870 -0.021 0.000 0.969 160 L CA -1.897 52.936 54.840 -0.012 0.000 0.869 160 L CB 1.636 43.687 42.059 -0.014 0.000 1.439 160 L HN 0.377 nan 8.230 nan 0.000 0.414 161 P HA 0.455 nan 4.420 nan 0.000 0.288 161 P C -0.927 176.356 177.300 -0.029 0.000 1.267 161 P CA -0.474 62.616 63.100 -0.017 0.000 0.815 161 P CB 1.921 33.619 31.700 -0.004 0.000 0.989 162 L N 2.244 123.448 121.223 -0.031 0.000 2.417 162 L HA 0.366 4.706 4.340 -0.000 0.000 0.268 162 L C 0.712 177.580 176.870 -0.004 0.000 1.158 162 L CA -0.644 54.177 54.840 -0.032 0.000 0.819 162 L CB 0.203 42.242 42.059 -0.034 0.000 1.112 162 L HN 0.244 nan 8.230 nan 0.000 0.458 163 L N 0.735 121.965 121.223 0.011 0.000 2.304 163 L HA 0.489 4.829 4.340 -0.000 0.000 0.268 163 L C 0.249 177.146 176.870 0.045 0.000 1.010 163 L CA -0.756 54.106 54.840 0.036 0.000 0.813 163 L CB 2.061 44.153 42.059 0.055 0.000 1.315 163 L HN 0.661 nan 8.230 nan 0.000 0.445 164 S N -1.305 114.428 115.700 0.056 0.000 2.592 164 S HA 0.152 4.622 4.470 -0.000 0.000 0.271 164 S C 0.551 175.196 174.600 0.075 0.000 1.326 164 S CA -0.702 57.530 58.200 0.054 0.000 1.024 164 S CB 1.019 64.248 63.200 0.049 0.000 0.921 164 S HN 0.642 nan 8.310 nan 0.000 0.527 165 N N 0.623 119.365 118.700 0.070 0.000 2.364 165 N HA -0.109 4.630 4.740 -0.000 0.000 0.183 165 N C 1.296 176.867 175.510 0.100 0.000 1.022 165 N CA 1.044 54.148 53.050 0.089 0.000 0.883 165 N CB -0.100 38.432 38.487 0.075 0.000 0.965 165 N HN 0.650 nan 8.380 nan 0.000 0.438 166 T N 0.555 115.157 114.554 0.080 0.000 2.732 166 T HA -0.099 4.250 4.350 -0.000 0.000 0.261 166 T C 1.611 176.361 174.700 0.083 0.000 1.040 166 T CA 1.040 63.183 62.100 0.072 0.000 1.145 166 T CB -0.217 68.680 68.868 0.049 0.000 0.866 166 T HN 0.267 nan 8.240 nan 0.000 0.427 167 N N 0.093 118.849 118.700 0.092 0.000 2.309 167 N HA -0.070 4.669 4.740 -0.000 0.000 0.182 167 N C 1.959 177.597 175.510 0.214 0.000 1.018 167 N CA 1.026 54.145 53.050 0.115 0.000 0.876 167 N CB -0.632 37.925 38.487 0.116 0.000 0.972 167 N HN 0.387 nan 8.380 nan 0.000 0.434 168 c N 0.298 119.033 118.600 0.225 0.000 2.467 168 c HA 0.188 4.758 4.570 -0.000 0.000 0.279 168 c C 2.156 176.449 174.090 0.338 0.000 1.347 168 c CA 0.370 56.892 56.329 0.322 0.000 1.748 168 c CB -0.914 41.752 42.510 0.260 0.000 1.977 168 c HN 0.386 nan 8.230 nan 0.000 0.501 169 K N 0.452 120.991 120.400 0.231 0.000 2.362 169 K HA -0.098 4.222 4.320 -0.000 0.000 0.200 169 K C 1.962 178.636 176.600 0.122 0.000 1.046 169 K CA 0.962 57.370 56.287 0.202 0.000 0.952 169 K CB -0.078 32.506 32.500 0.140 0.000 0.753 169 K HN 0.572 nan 8.250 nan 0.000 0.466 170 K N -0.422 120.011 120.400 0.055 0.000 2.148 170 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 170 K C 1.602 178.071 176.600 -0.218 0.000 1.050 170 K CA 1.285 57.506 56.287 -0.109 0.000 0.942 170 K CB 0.028 32.399 32.500 -0.216 0.000 0.724 170 K HN 0.175 nan 8.250 nan 0.000 0.446 171 Y N -1.919 118.279 120.300 -0.170 0.000 2.389 171 Y HA -0.051 4.499 4.550 0.000 0.000 0.292 171 Y C 1.299 176.895 175.900 -0.506 0.000 1.117 171 Y CA 0.601 58.433 58.100 -0.447 0.000 1.195 171 Y CB 0.141 38.156 38.460 -0.741 0.000 1.076 171 Y HN 0.088 nan 8.280 nan 0.000 0.548 172 W N -0.544 120.902 121.300 0.243 0.000 3.008 172 W HA 0.432 5.092 4.660 -0.000 0.000 0.355 172 W C 1.536 178.152 176.519 0.161 0.000 1.095 172 W CA 0.310 57.783 57.345 0.214 0.000 1.738 172 W CB 0.084 29.699 29.460 0.258 0.000 1.091 172 W HN 0.168 nan 8.180 nan 0.000 0.574 173 G N 1.819 110.790 108.800 0.286 0.000 2.634 173 G HA2 -0.507 3.453 3.960 -0.000 0.000 0.309 173 G HA3 -0.507 3.453 3.960 -0.000 0.000 0.309 173 G C 1.105 176.126 174.900 0.201 0.000 1.265 173 G CA 1.981 47.196 45.100 0.192 0.000 0.998 173 G HN 0.329 nan 8.290 nan 0.000 0.551 174 T N -1.074 113.572 114.554 0.153 0.000 3.163 174 T HA 0.181 4.531 4.350 -0.000 0.000 0.260 174 T C 1.822 176.598 174.700 0.127 0.000 1.156 174 T CA 1.723 63.895 62.100 0.120 0.000 1.072 174 T CB -0.063 68.850 68.868 0.076 0.000 0.937 174 T HN 0.655 nan 8.240 nan 0.000 0.528 175 K N 0.404 120.915 120.400 0.186 0.000 2.365 175 K HA 0.134 4.454 4.320 -0.000 0.000 0.199 175 K C 0.170 176.907 176.600 0.228 0.000 1.045 175 K CA 0.211 56.590 56.287 0.153 0.000 0.962 175 K CB 0.021 32.621 32.500 0.166 0.000 0.759 175 K HN 0.366 nan 8.250 nan 0.000 0.469 176 I N 2.977 123.701 120.570 0.257 0.000 2.406 176 I HA 0.021 4.191 4.170 -0.000 0.000 0.293 176 I C 0.450 176.653 176.117 0.144 0.000 1.101 176 I CA 0.162 61.593 61.300 0.217 0.000 1.334 176 I CB -0.094 38.037 38.000 0.218 0.000 1.421 176 I HN -0.057 nan 8.210 nan 0.000 0.513 177 K N 4.397 124.873 120.400 0.126 0.000 2.240 177 K HA 0.243 4.562 4.320 -0.000 0.000 0.237 177 K C 0.537 177.178 176.600 0.068 0.000 1.027 177 K CA -0.643 55.692 56.287 0.080 0.000 0.937 177 K CB 0.905 33.440 32.500 0.059 0.000 1.171 177 K HN 0.259 nan 8.250 nan 0.000 0.479 178 D N 0.450 120.879 120.400 0.048 0.000 2.269 178 D HA -0.029 4.611 4.640 -0.000 0.000 0.208 178 D C 0.661 176.984 176.300 0.038 0.000 0.963 178 D CA 0.763 54.788 54.000 0.041 0.000 0.864 178 D CB 0.152 40.971 40.800 0.032 0.000 0.936 178 D HN 0.523 nan 8.370 nan 0.000 0.505 179 A N -0.220 122.621 122.820 0.035 0.000 2.532 179 A HA 0.327 4.647 4.320 -0.000 0.000 0.273 179 A C 0.279 177.891 177.584 0.046 0.000 1.342 179 A CA -0.120 51.935 52.037 0.031 0.000 0.929 179 A CB -0.374 18.631 19.000 0.009 0.000 1.051 179 A HN 0.064 nan 8.150 nan 0.000 0.521 180 M N -0.112 119.521 119.600 0.056 0.000 2.464 180 M HA 0.592 5.072 4.480 -0.000 0.000 0.308 180 M C -0.987 175.340 176.300 0.046 0.000 1.127 180 M CA -0.334 54.999 55.300 0.056 0.000 0.913 180 M CB 2.511 35.157 32.600 0.077 0.000 1.689 180 M HN 0.244 nan 8.290 nan 0.000 0.445 181 I N 1.097 121.695 120.570 0.046 0.000 2.619 181 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 181 I C -1.349 174.811 176.117 0.072 0.000 1.100 181 I CA -0.473 60.857 61.300 0.050 0.000 1.043 181 I CB 1.559 39.582 38.000 0.038 0.000 1.239 181 I HN 0.774 nan 8.210 nan 0.000 0.420 182 c N 5.980 124.613 118.600 0.056 0.000 2.365 182 c HA 0.983 5.553 4.570 -0.000 0.000 0.349 182 c C 0.279 174.402 174.090 0.054 0.000 1.191 182 c CA -0.184 56.189 56.329 0.073 0.000 2.114 182 c CB 0.689 43.240 42.510 0.068 0.000 2.367 182 c HN 0.843 nan 8.230 nan 0.000 0.530 183 A N 1.495 124.371 122.820 0.094 0.000 2.604 183 A HA 0.928 5.248 4.320 -0.000 0.000 0.295 183 A C -0.121 177.495 177.584 0.053 0.000 1.067 183 A CA 0.425 52.469 52.037 0.011 0.000 0.683 183 A CB 0.878 19.775 19.000 -0.172 0.000 1.281 183 A HN 2.484 nan 8.150 nan 0.000 0.407 184 G N -0.046 108.754 108.800 -0.001 0.000 2.464 184 G HA2 0.498 4.458 3.960 -0.000 0.000 0.216 184 G HA3 0.498 4.458 3.960 -0.000 0.000 0.216 184 G C 0.834 175.701 174.900 -0.055 0.000 1.186 184 G CA 1.561 46.658 45.100 -0.005 0.000 1.010 184 G HN 2.696 nan 8.290 nan 0.000 0.585 185 A N -2.004 120.765 122.820 -0.085 0.000 2.860 185 A HA 0.142 4.462 4.320 -0.000 0.000 0.267 185 A C 1.527 179.083 177.584 -0.046 0.000 1.421 185 A CA 2.628 54.587 52.037 -0.130 0.000 0.831 185 A CB -2.132 16.689 19.000 -0.298 0.000 1.041 185 A HN 2.646 nan 8.150 nan 0.000 0.623 186 S N -2.454 113.233 115.700 -0.022 0.000 2.754 186 S HA 0.521 4.991 4.470 -0.000 0.000 0.247 186 S C 1.606 176.207 174.600 0.002 0.000 1.031 186 S CA 1.006 59.204 58.200 -0.003 0.000 1.014 186 S CB 0.329 63.528 63.200 -0.002 0.000 0.918 186 S HN 2.446 nan 8.310 nan 0.000 0.519 187 G N 0.432 109.234 108.800 0.002 0.000 2.179 187 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 187 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 187 G C 0.002 174.906 174.900 0.008 0.000 0.990 187 G CA 0.087 45.191 45.100 0.006 0.000 0.646 187 G HN 1.705 nan 8.290 nan 0.000 0.517 188 V N -3.061 116.857 119.914 0.008 0.000 3.159 188 V HA 0.980 5.100 4.120 -0.000 0.000 0.308 188 V C -0.379 175.726 176.094 0.019 0.000 1.190 188 V CA -0.125 62.183 62.300 0.013 0.000 1.037 188 V CB 1.899 33.730 31.823 0.014 0.000 1.060 188 V HN 1.473 nan 8.190 nan 0.000 0.437 189 S N 0.952 116.667 115.700 0.025 0.000 2.535 189 S HA 0.650 5.120 4.470 -0.000 0.000 0.272 189 S C -0.476 174.143 174.600 0.032 0.000 1.149 189 S CA -0.258 57.960 58.200 0.031 0.000 0.888 189 S CB 2.037 65.251 63.200 0.023 0.000 1.110 189 S HN 1.245 nan 8.310 nan 0.000 0.463 190 S N 1.774 117.494 115.700 0.033 0.000 2.600 190 S HA 0.663 5.132 4.470 -0.000 0.000 0.265 190 S C -0.066 174.529 174.600 -0.009 0.000 1.325 190 S CA -0.313 57.896 58.200 0.015 0.000 1.002 190 S CB 1.006 64.194 63.200 -0.020 0.000 0.921 190 S HN 0.853 nan 8.310 nan 0.000 0.554 191 c N 1.198 119.793 118.600 -0.008 0.000 3.292 191 c HA 0.550 5.120 4.570 -0.000 0.000 0.369 191 c C -0.924 173.164 174.090 -0.004 0.000 1.664 191 c CA -0.956 55.372 56.329 -0.002 0.000 1.204 191 c CB 0.438 42.953 42.510 0.009 0.000 1.978 191 c HN 0.896 nan 8.230 nan 0.000 0.435 192 M N 1.906 121.507 119.600 0.003 0.000 2.251 192 M HA 0.340 4.820 4.480 -0.000 0.000 0.343 192 M C 1.340 177.641 176.300 0.001 0.000 1.245 192 M CA 2.342 57.644 55.300 0.003 0.000 1.061 192 M CB 0.062 32.666 32.600 0.006 0.000 1.723 192 M HN 1.139 nan 8.290 nan 0.000 0.449 193 G N 1.246 110.046 108.800 0.000 0.000 2.217 193 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 193 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 193 G C 0.609 175.510 174.900 0.001 0.000 0.990 193 G CA 0.184 45.284 45.100 0.001 0.000 0.627 193 G HN 0.718 nan 8.290 nan 0.000 0.522 194 D N 0.894 121.294 120.400 -0.001 0.000 2.346 194 D HA 0.185 4.825 4.640 -0.000 0.000 0.206 194 D C 1.426 177.727 176.300 0.002 0.000 1.001 194 D CA 0.729 54.730 54.000 0.003 0.000 0.871 194 D CB 0.094 40.897 40.800 0.004 0.000 0.943 194 D HN 0.380 nan 8.370 nan 0.000 0.518 195 S N -0.502 115.193 115.700 -0.008 0.000 2.554 195 S HA 0.255 4.725 4.470 -0.000 0.000 0.290 195 S C 1.600 176.206 174.600 0.010 0.000 1.309 195 S CA 0.841 59.036 58.200 -0.008 0.000 1.047 195 S CB 0.911 64.107 63.200 -0.006 0.000 0.828 195 S HN 0.471 nan 8.310 nan 0.000 0.509 196 G N 1.819 110.631 108.800 0.019 0.000 2.304 196 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.252 196 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.252 196 G C 0.501 175.428 174.900 0.044 0.000 1.014 196 G CA 0.141 45.261 45.100 0.034 0.000 0.619 196 G HN 1.175 nan 8.290 nan 0.000 0.525 197 G N 1.230 110.056 108.800 0.043 0.000 2.667 197 G HA2 0.523 4.483 3.960 -0.000 0.000 0.250 197 G HA3 0.523 4.483 3.960 -0.000 0.000 0.250 197 G C -1.625 173.317 174.900 0.070 0.000 1.212 197 G CA 0.092 45.219 45.100 0.045 0.000 0.874 197 G HN 0.465 nan 8.290 nan 0.000 0.561 198 P HA 0.340 nan 4.420 nan 0.000 0.284 198 P C -1.139 176.177 177.300 0.027 0.000 1.258 198 P CA -0.600 62.525 63.100 0.042 0.000 0.824 198 P CB 1.994 33.698 31.700 0.007 0.000 1.038 199 L N 3.909 125.128 121.223 -0.007 0.000 2.345 199 L HA 0.403 4.743 4.340 -0.000 0.000 0.274 199 L C -0.745 176.095 176.870 -0.050 0.000 0.999 199 L CA -0.827 53.934 54.840 -0.132 0.000 0.849 199 L CB 1.106 42.904 42.059 -0.435 0.000 1.220 199 L HN 0.210 nan 8.230 nan 0.000 0.422 200 V N 1.561 121.480 119.914 0.008 0.000 2.667 200 V HA 0.796 4.916 4.120 -0.000 0.000 0.308 200 V C -0.342 175.926 176.094 0.291 0.000 1.048 200 V CA -0.611 61.782 62.300 0.155 0.000 0.928 200 V CB 1.341 33.288 31.823 0.207 0.000 1.004 200 V HN 0.831 nan 8.190 nan 0.000 0.444 201 C N 3.167 122.625 119.300 0.263 0.000 2.498 201 C HA 0.589 5.049 4.460 -0.000 0.000 0.316 201 C C 0.007 174.966 174.990 -0.052 0.000 1.209 201 C CA -0.872 58.227 59.018 0.135 0.000 1.518 201 C CB 1.321 29.075 27.740 0.023 0.000 2.147 201 C HN 1.061 nan 8.230 nan 0.000 0.483 202 K N 2.115 122.265 120.400 -0.416 0.000 2.316 202 K HA 0.325 4.645 4.320 -0.000 0.000 0.289 202 K C -0.468 175.924 176.600 -0.348 0.000 1.070 202 K CA 0.089 55.945 56.287 -0.718 0.000 0.928 202 K CB 0.253 32.100 32.500 -1.089 0.000 1.039 202 K HN 0.529 nan 8.250 nan 0.000 0.480 203 K N 3.955 124.203 120.400 -0.252 0.000 2.450 203 K HA 0.224 4.544 4.320 -0.000 0.000 0.257 203 K C -0.888 175.629 176.600 -0.137 0.000 0.953 203 K CA -0.325 55.872 56.287 -0.150 0.000 0.844 203 K CB 0.646 33.093 32.500 -0.087 0.000 1.103 203 K HN 0.644 nan 8.250 nan 0.000 0.429 204 N N 3.448 122.075 118.700 -0.123 0.000 2.735 204 N HA -0.221 4.519 4.740 -0.000 0.000 0.248 204 N C 0.469 175.913 175.510 -0.111 0.000 1.083 204 N CA 1.601 54.593 53.050 -0.097 0.000 0.703 204 N CB -1.168 37.280 38.487 -0.065 0.000 1.005 204 N HN 1.043 nan 8.380 nan 0.000 0.550 205 G N -2.496 106.206 108.800 -0.164 0.000 2.213 205 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.236 205 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.236 205 G C 0.093 174.870 174.900 -0.206 0.000 0.991 205 G CA 0.629 45.628 45.100 -0.168 0.000 0.629 205 G HN 1.215 nan 8.290 nan 0.000 0.517 206 A N -0.679 122.017 122.820 -0.207 0.000 2.356 206 A HA 0.699 5.019 4.320 -0.000 0.000 0.323 206 A C -0.638 176.813 177.584 -0.221 0.000 1.119 206 A CA -0.667 51.278 52.037 -0.153 0.000 0.790 206 A CB 0.813 19.793 19.000 -0.034 0.000 1.273 206 A HN 0.636 nan 8.150 nan 0.000 0.452 207 W N 1.264 122.559 121.300 -0.009 0.000 2.345 207 W HA 0.473 5.133 4.660 -0.000 0.000 0.308 207 W C 0.892 177.405 176.519 -0.010 0.000 1.273 207 W CA 0.488 57.826 57.345 -0.011 0.000 1.243 207 W CB 1.430 30.884 29.460 -0.011 0.000 1.260 207 W HN 0.734 nan 8.180 nan 0.000 0.509 208 T N 2.992 117.656 114.554 0.183 0.000 2.885 208 T HA 0.484 4.834 4.350 -0.000 0.000 0.285 208 T C -1.050 173.717 174.700 0.113 0.000 1.019 208 T CA -1.027 61.140 62.100 0.112 0.000 1.010 208 T CB 1.097 69.993 68.868 0.046 0.000 1.022 208 T HN 0.234 nan 8.240 nan 0.000 0.466 209 L N 5.388 126.662 121.223 0.085 0.000 2.385 209 L HA 0.363 4.703 4.340 -0.000 0.000 0.281 209 L C 0.740 177.641 176.870 0.051 0.000 1.106 209 L CA 0.405 55.286 54.840 0.068 0.000 0.856 209 L CB 0.386 42.484 42.059 0.064 0.000 1.186 209 L HN 0.738 nan 8.230 nan 0.000 0.453 210 V N 4.070 124.004 119.914 0.033 0.000 3.085 210 V HA 0.453 4.573 4.120 -0.000 0.000 0.245 210 V C 0.997 177.097 176.094 0.010 0.000 1.114 210 V CA 0.768 63.076 62.300 0.013 0.000 1.108 210 V CB 0.082 31.898 31.823 -0.012 0.000 0.798 210 V HN 0.835 nan 8.190 nan 0.000 0.471 211 G N -0.629 108.174 108.800 0.005 0.000 2.695 211 G HA2 0.721 4.681 3.960 -0.000 0.000 0.290 211 G HA3 0.721 4.681 3.960 -0.000 0.000 0.290 211 G C -1.680 173.301 174.900 0.135 0.000 1.410 211 G CA -0.551 44.587 45.100 0.064 0.000 0.844 211 G HN 0.024 nan 8.290 nan 0.000 0.478 212 I N 0.674 121.371 120.570 0.211 0.000 2.498 212 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 212 I C -0.024 176.213 176.117 0.201 0.000 1.032 212 I CA -1.093 60.313 61.300 0.178 0.000 1.073 212 I CB 2.345 40.407 38.000 0.104 0.000 1.251 212 I HN 0.142 nan 8.210 nan 0.000 0.426 213 V N 4.960 124.971 119.914 0.160 0.000 2.493 213 V HA -0.028 4.092 4.120 -0.000 0.000 0.292 213 V C 0.863 176.875 176.094 -0.136 0.000 1.016 213 V CA 0.739 62.974 62.300 -0.109 0.000 1.097 213 V CB 0.799 32.591 31.823 -0.051 0.000 0.947 213 V HN 0.979 nan 8.190 nan 0.000 0.479 214 S N 4.830 120.370 115.700 -0.267 0.000 3.249 214 S HA 0.335 4.805 4.470 -0.000 0.000 0.237 214 S C 0.084 174.710 174.600 0.042 0.000 1.007 214 S CA 0.125 58.285 58.200 -0.065 0.000 0.811 214 S CB 0.497 63.707 63.200 0.017 0.000 0.832 214 S HN 0.896 nan 8.310 nan 0.000 0.573 215 W N -0.474 120.632 121.300 -0.323 0.000 2.803 215 W HA 0.602 5.261 4.660 -0.000 0.000 0.424 215 W C -0.122 176.194 176.519 -0.338 0.000 1.092 215 W CA -0.347 56.822 57.345 -0.293 0.000 1.184 215 W CB 0.115 29.405 29.460 -0.283 0.000 1.470 215 W HN 0.622 nan 8.180 nan 0.000 0.598 216 G N 0.220 109.028 108.800 0.012 0.000 2.351 216 G HA2 0.280 4.239 3.960 -0.000 0.000 0.279 216 G HA3 0.280 4.239 3.960 -0.000 0.000 0.279 216 G C -1.244 173.776 174.900 0.200 0.000 1.297 216 G CA -0.246 44.755 45.100 -0.165 0.000 0.886 216 G HN 0.842 nan 8.290 nan 0.000 0.493 217 S N 0.018 115.946 115.700 0.379 0.000 2.575 217 S HA 0.301 4.771 4.470 -0.000 0.000 0.295 217 S C 2.012 176.736 174.600 0.207 0.000 1.267 217 S CA 0.942 59.377 58.200 0.391 0.000 1.074 217 S CB 0.447 63.813 63.200 0.276 0.000 0.829 217 S HN 1.943 nan 8.310 nan 0.000 0.497 218 S N 3.289 119.103 115.700 0.189 0.000 2.440 218 S HA -0.120 4.350 4.470 -0.000 0.000 0.238 218 S C 1.671 176.320 174.600 0.082 0.000 1.010 218 S CA 1.510 59.777 58.200 0.112 0.000 0.972 218 S CB -0.603 62.654 63.200 0.094 0.000 0.774 218 S HN 0.865 nan 8.310 nan 0.000 0.501 219 T N -1.158 113.450 114.554 0.090 0.000 3.069 219 T HA 0.174 4.524 4.350 -0.000 0.000 0.252 219 T C 0.604 175.338 174.700 0.056 0.000 1.053 219 T CA 0.528 62.666 62.100 0.063 0.000 0.964 219 T CB -1.181 67.722 68.868 0.058 0.000 1.005 219 T HN 0.641 nan 8.240 nan 0.000 0.532 220 c N 2.266 120.907 118.600 0.069 0.000 4.454 220 c HA -0.126 4.444 4.570 -0.000 0.000 0.301 220 c C 0.747 174.865 174.090 0.046 0.000 1.366 220 c CA 0.218 56.579 56.329 0.053 0.000 2.016 220 c CB -3.486 39.044 42.510 0.034 0.000 1.253 220 c HN 0.767 nan 8.230 nan 0.000 0.770 221 S N 0.957 116.691 115.700 0.057 0.000 2.525 221 S HA 0.297 4.766 4.470 -0.000 0.000 0.285 221 S C 1.497 176.111 174.600 0.023 0.000 1.283 221 S CA 0.729 58.953 58.200 0.039 0.000 1.072 221 S CB 0.733 63.958 63.200 0.040 0.000 0.867 221 S HN 1.009 nan 8.310 nan 0.000 0.492 222 T N 1.417 115.980 114.554 0.015 0.000 3.160 222 T HA -0.002 4.348 4.350 -0.000 0.000 0.257 222 T C 1.281 175.977 174.700 -0.007 0.000 1.147 222 T CA 0.731 62.835 62.100 0.006 0.000 1.064 222 T CB -0.358 68.516 68.868 0.009 0.000 0.949 222 T HN 0.621 nan 8.240 nan 0.000 0.526 223 S N -0.473 115.223 115.700 -0.007 0.000 2.539 223 S HA 0.248 4.718 4.470 -0.000 0.000 0.221 223 S C 0.378 174.943 174.600 -0.058 0.000 0.987 223 S CA -0.633 57.564 58.200 -0.005 0.000 0.929 223 S CB 0.089 63.306 63.200 0.029 0.000 0.832 223 S HN 0.401 nan 8.310 nan 0.000 0.492 224 T N 5.075 119.561 114.554 -0.113 0.000 2.823 224 T HA 0.550 4.900 4.350 -0.000 0.000 0.279 224 T C -3.016 171.532 174.700 -0.253 0.000 0.998 224 T CA -1.632 60.306 62.100 -0.270 0.000 0.994 224 T CB 1.911 70.704 68.868 -0.125 0.000 0.960 224 T HN 0.122 nan 8.240 nan 0.000 0.448 225 P HA 0.283 nan 4.420 nan 0.000 0.275 225 P C 0.176 177.519 177.300 0.072 0.000 1.228 225 P CA -0.218 62.783 63.100 -0.164 0.000 0.786 225 P CB 0.708 32.252 31.700 -0.259 0.000 0.927 226 G N 1.215 110.027 108.800 0.019 0.000 2.537 226 G HA2 0.467 4.427 3.960 -0.000 0.000 0.273 226 G HA3 0.467 4.427 3.960 -0.000 0.000 0.273 226 G C -0.819 173.880 174.900 -0.335 0.000 1.189 226 G CA -0.485 44.522 45.100 -0.156 0.000 0.881 226 G HN 0.367 nan 8.290 nan 0.000 0.535 227 V N 1.002 120.397 119.914 -0.865 0.000 2.487 227 V HA 0.433 4.552 4.120 -0.000 0.000 0.298 227 V C -1.139 174.427 176.094 -0.880 0.000 1.028 227 V CA -0.696 61.028 62.300 -0.961 0.000 0.860 227 V CB 0.804 31.444 31.823 -1.972 0.000 0.991 227 V HN 0.611 nan 8.190 nan 0.000 0.427 228 Y N 1.728 121.852 120.300 -0.294 0.000 2.509 228 Y HA 0.752 5.302 4.550 -0.000 0.000 0.341 228 Y C 0.573 176.425 175.900 -0.080 0.000 1.038 228 Y CA -1.004 57.008 58.100 -0.147 0.000 1.089 228 Y CB 1.676 40.079 38.460 -0.094 0.000 1.241 228 Y HN 0.710 nan 8.280 nan 0.000 0.468 229 A N 2.423 125.306 122.820 0.105 0.000 2.454 229 A HA 0.303 4.623 4.320 -0.000 0.000 0.260 229 A C 0.276 177.912 177.584 0.087 0.000 1.106 229 A CA -0.552 51.532 52.037 0.078 0.000 0.780 229 A CB -0.050 18.986 19.000 0.060 0.000 1.044 229 A HN 0.808 nan 8.150 nan 0.000 0.498 230 R N 3.520 124.059 120.500 0.065 0.000 2.309 230 R HA 0.244 4.584 4.340 -0.000 0.000 0.331 230 R C 0.379 176.712 176.300 0.055 0.000 1.116 230 R CA -0.293 55.841 56.100 0.056 0.000 0.970 230 R CB 0.100 30.427 30.300 0.046 0.000 1.024 230 R HN 0.569 nan 8.270 nan 0.000 0.472 231 V N 3.254 123.205 119.914 0.061 0.000 2.568 231 V HA -0.231 3.889 4.120 -0.000 0.000 0.253 231 V C 2.229 178.362 176.094 0.066 0.000 1.072 231 V CA 2.131 64.474 62.300 0.071 0.000 1.084 231 V CB -0.425 31.440 31.823 0.070 0.000 0.676 231 V HN 0.802 nan 8.190 nan 0.000 0.469 232 T N -0.336 114.249 114.554 0.051 0.000 2.915 232 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 232 T C 1.679 176.409 174.700 0.050 0.000 1.071 232 T CA 1.437 63.565 62.100 0.046 0.000 1.132 232 T CB -0.142 68.746 68.868 0.034 0.000 0.878 232 T HN 0.574 nan 8.240 nan 0.000 0.479 233 A N -0.335 122.515 122.820 0.049 0.000 2.238 233 A HA 0.424 4.744 4.320 -0.000 0.000 0.210 233 A C 1.723 179.341 177.584 0.058 0.000 1.179 233 A CA 0.270 52.334 52.037 0.045 0.000 0.827 233 A CB 0.000 19.020 19.000 0.033 0.000 0.856 233 A HN 0.538 nan 8.150 nan 0.000 0.488 234 L N -1.849 119.423 121.223 0.082 0.000 2.781 234 L HA 0.159 4.498 4.340 -0.000 0.000 0.245 234 L C 1.917 178.915 176.870 0.214 0.000 1.118 234 L CA 0.087 55.005 54.840 0.130 0.000 0.918 234 L CB 0.440 42.559 42.059 0.100 0.000 1.246 234 L HN 0.158 nan 8.230 nan 0.000 0.526 235 V N 0.869 120.871 119.914 0.146 0.000 2.594 235 V HA -0.273 3.847 4.120 -0.000 0.000 0.253 235 V C 1.775 177.942 176.094 0.121 0.000 1.069 235 V CA 2.316 64.692 62.300 0.128 0.000 1.082 235 V CB -0.335 31.536 31.823 0.081 0.000 0.680 235 V HN 0.566 nan 8.190 nan 0.000 0.469 236 N N -1.487 117.291 118.700 0.130 0.000 2.309 236 N HA -0.191 4.549 4.740 -0.000 0.000 0.182 236 N C 1.486 177.084 175.510 0.147 0.000 1.018 236 N CA 1.441 54.557 53.050 0.109 0.000 0.876 236 N CB -0.247 38.298 38.487 0.096 0.000 0.972 236 N HN 0.779 nan 8.380 nan 0.000 0.434 237 W N 1.181 122.488 121.300 0.011 0.000 2.453 237 W HA -0.007 4.653 4.660 0.000 0.000 0.289 237 W C 1.613 178.138 176.519 0.010 0.000 1.215 237 W CA 0.493 57.844 57.345 0.011 0.000 1.297 237 W CB -0.331 29.136 29.460 0.012 0.000 1.113 237 W HN -0.260 nan 8.180 nan 0.000 0.551 238 V N 1.103 121.030 119.914 0.022 0.000 2.287 238 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 238 V C 2.353 178.313 176.094 -0.224 0.000 1.053 238 V CA 2.428 64.605 62.300 -0.205 0.000 1.027 238 V CB -1.248 30.589 31.823 0.023 0.000 0.646 238 V HN 0.162 nan 8.190 nan 0.000 0.447 239 Q N -0.487 119.255 119.800 -0.097 0.000 2.096 239 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 239 Q C 2.262 178.191 176.000 -0.117 0.000 0.982 239 Q CA 2.083 57.839 55.803 -0.079 0.000 0.850 239 Q CB -0.356 28.367 28.738 -0.025 0.000 0.901 239 Q HN 0.634 nan 8.270 nan 0.000 0.422 240 Q N -1.110 118.605 119.800 -0.140 0.000 2.020 240 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 240 Q C 2.004 177.870 176.000 -0.224 0.000 0.982 240 Q CA 2.140 57.856 55.803 -0.144 0.000 0.838 240 Q CB -0.412 28.262 28.738 -0.105 0.000 0.899 240 Q HN 0.406 nan 8.270 nan 0.000 0.423 241 T N 0.477 114.781 114.554 -0.416 0.000 2.684 241 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 241 T C 1.457 175.998 174.700 -0.265 0.000 1.036 241 T CA 1.168 63.006 62.100 -0.438 0.000 1.148 241 T CB -0.275 68.114 68.868 -0.799 0.000 0.863 241 T HN 0.095 nan 8.240 nan 0.000 0.436 242 L N 0.779 121.862 121.223 -0.232 0.000 2.265 242 L HA 0.106 4.446 4.340 -0.000 0.000 0.215 242 L C 2.552 179.361 176.870 -0.102 0.000 1.117 242 L CA 1.094 55.848 54.840 -0.143 0.000 0.782 242 L CB -0.882 41.108 42.059 -0.114 0.000 0.914 242 L HN 0.255 nan 8.230 nan 0.000 0.441 243 A N -1.450 121.310 122.820 -0.101 0.000 1.984 243 A HA 0.215 4.535 4.320 -0.000 0.000 0.214 243 A C 2.347 179.893 177.584 -0.062 0.000 1.173 243 A CA 0.958 52.953 52.037 -0.069 0.000 0.673 243 A CB -0.426 18.539 19.000 -0.058 0.000 0.830 243 A HN 0.299 nan 8.150 nan 0.000 0.453 244 A N -0.428 122.345 122.820 -0.077 0.000 2.072 244 A HA 0.165 4.485 4.320 -0.000 0.000 0.216 244 A C 0.955 178.507 177.584 -0.055 0.000 1.156 244 A CA 0.292 52.293 52.037 -0.060 0.000 0.701 244 A CB -0.090 18.872 19.000 -0.063 0.000 0.816 244 A HN 0.527 nan 8.150 nan 0.000 0.458 245 N N 0.000 118.659 118.700 -0.068 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.016 53.050 -0.056 0.000 0.885 245 N CB 0.000 38.447 38.487 -0.066 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667