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 1yph_1_F DATA FIRST_RESID 149 DATA SEQUENCE ANTPDRLQQA SLPLLSNTNc KKYWGTKIKD AMIcAGASGV SScMGDSGGP DATA SEQUENCE LVCKKNGAWT LVGIVSWGSS TcSTSTPGVY ARVTALVNWV QQTLAAN 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 149 A HA 0.000 nan 4.320 nan 0.000 0.244 149 A C 0.000 177.586 177.584 0.003 0.000 1.274 149 A CA 0.000 52.038 52.037 0.003 0.000 0.836 149 A CB 0.000 19.001 19.000 0.002 0.000 0.831 150 N N 1.028 119.730 118.700 0.003 0.000 2.251 150 N HA 0.114 4.922 4.740 0.114 0.000 0.217 150 N C 0.011 175.523 175.510 0.003 0.000 1.124 150 N CA 0.849 53.901 53.050 0.003 0.000 0.843 150 N CB 0.623 39.113 38.487 0.005 0.000 1.024 150 N HN 0.833 nan 8.380 nan 0.000 0.501 151 T N 0.494 115.049 114.554 0.002 0.000 2.761 151 T HA 0.309 4.727 4.350 0.114 0.000 0.296 151 T C -2.377 172.323 174.700 -0.000 0.000 0.934 151 T CA -1.403 60.698 62.100 0.001 0.000 1.091 151 T CB 1.411 70.279 68.868 0.001 0.000 0.896 151 T HN -0.001 nan 8.240 nan 0.000 0.515 152 P HA 0.340 nan 4.420 nan 0.000 0.279 152 P C 0.022 177.320 177.300 -0.003 0.000 1.239 152 P CA -0.390 62.708 63.100 -0.003 0.000 0.789 152 P CB 1.175 32.873 31.700 -0.004 0.000 0.933 153 D N 1.270 121.668 120.400 -0.004 0.000 2.213 153 D HA 0.018 4.726 4.640 0.114 0.000 0.205 153 D C 0.652 176.949 176.300 -0.006 0.000 0.961 153 D CA 1.027 55.025 54.000 -0.004 0.000 0.853 153 D CB 0.451 41.249 40.800 -0.003 0.000 0.967 153 D HN 0.372 nan 8.370 nan 0.000 0.496 154 R N 0.272 120.768 120.500 -0.007 0.000 2.668 154 R HA 0.356 4.765 4.340 0.114 0.000 0.279 154 R C -0.427 175.866 176.300 -0.013 0.000 0.976 154 R CA -1.160 54.934 56.100 -0.010 0.000 0.978 154 R CB 1.690 31.984 30.300 -0.010 0.000 1.133 154 R HN -0.051 nan 8.270 nan 0.000 0.484 155 L N 2.542 123.755 121.223 -0.017 0.000 2.601 155 L HA -0.078 4.330 4.340 0.114 0.000 0.277 155 L C -0.269 176.586 176.870 -0.025 0.000 1.219 155 L CA 1.104 55.930 54.840 -0.022 0.000 0.915 155 L CB 0.283 42.325 42.059 -0.029 0.000 1.160 155 L HN 0.406 nan 8.230 nan 0.000 0.494 156 Q N 4.640 124.426 119.800 -0.024 0.000 2.204 156 Q HA 0.484 4.892 4.340 0.114 0.000 0.254 156 Q C -0.965 175.014 176.000 -0.035 0.000 0.981 156 Q CA -0.567 55.222 55.803 -0.024 0.000 0.897 156 Q CB 1.909 30.639 28.738 -0.014 0.000 1.273 156 Q HN 0.776 nan 8.270 nan 0.000 0.464 157 Q N -1.157 118.622 119.800 -0.036 0.000 2.456 157 Q HA 0.878 5.286 4.340 0.114 0.000 0.284 157 Q C -1.835 174.145 176.000 -0.032 0.000 1.061 157 Q CA -1.153 54.620 55.803 -0.050 0.000 0.799 157 Q CB 2.230 30.922 28.738 -0.077 0.000 1.445 157 Q HN 0.554 nan 8.270 nan 0.000 0.411 158 A N 0.995 123.795 122.820 -0.032 0.000 2.566 158 A HA 0.662 5.050 4.320 0.114 0.000 0.297 158 A C -1.162 176.412 177.584 -0.016 0.000 1.059 158 A CA -0.689 51.338 52.037 -0.015 0.000 0.691 158 A CB 2.198 21.197 19.000 -0.002 0.000 1.282 158 A HN 0.601 nan 8.150 nan 0.000 0.401 159 S N 0.872 116.572 115.700 -0.001 0.000 2.562 159 S HA 0.779 5.317 4.470 0.114 0.000 0.275 159 S C -0.252 174.352 174.600 0.007 0.000 1.281 159 S CA -0.315 57.893 58.200 0.013 0.000 1.045 159 S CB 0.509 63.728 63.200 0.033 0.000 0.962 159 S HN 1.308 nan 8.310 nan 0.000 0.503 160 L N 0.290 121.513 121.223 0.000 0.000 2.653 160 L HA 0.750 5.158 4.340 0.114 0.000 0.257 160 L C -3.106 173.754 176.870 -0.018 0.000 0.969 160 L CA -1.912 52.923 54.840 -0.008 0.000 0.869 160 L CB 1.681 43.732 42.059 -0.014 0.000 1.439 160 L HN 0.359 nan 8.230 nan 0.000 0.414 161 P HA 0.450 nan 4.420 nan 0.000 0.288 161 P C -0.812 176.470 177.300 -0.030 0.000 1.267 161 P CA -0.499 62.593 63.100 -0.014 0.000 0.815 161 P CB 1.750 33.451 31.700 0.001 0.000 0.989 162 L N 2.150 123.353 121.223 -0.033 0.000 2.439 162 L HA 0.283 4.691 4.340 0.114 0.000 0.269 162 L C 0.728 177.596 176.870 -0.003 0.000 1.179 162 L CA -0.355 54.464 54.840 -0.035 0.000 0.828 162 L CB -0.089 41.949 42.059 -0.033 0.000 1.106 162 L HN 0.228 nan 8.230 nan 0.000 0.467 163 L N 1.249 122.477 121.223 0.009 0.000 2.313 163 L HA 0.451 4.859 4.340 0.114 0.000 0.268 163 L C 0.399 177.295 176.870 0.043 0.000 1.010 163 L CA -0.673 54.190 54.840 0.038 0.000 0.814 163 L CB 2.078 44.170 42.059 0.056 0.000 1.304 163 L HN 0.713 nan 8.230 nan 0.000 0.441 164 S N -0.460 115.273 115.700 0.056 0.000 2.592 164 S HA 0.143 4.681 4.470 0.114 0.000 0.271 164 S C 0.551 175.195 174.600 0.074 0.000 1.326 164 S CA -0.606 57.626 58.200 0.054 0.000 1.024 164 S CB 1.095 64.325 63.200 0.050 0.000 0.921 164 S HN 0.585 nan 8.310 nan 0.000 0.527 165 N N 1.467 120.208 118.700 0.068 0.000 2.244 165 N HA -0.042 4.767 4.740 0.114 0.000 0.183 165 N C 1.660 177.229 175.510 0.098 0.000 1.016 165 N CA 1.575 54.676 53.050 0.085 0.000 0.866 165 N CB -0.954 37.576 38.487 0.072 0.000 0.980 165 N HN 0.771 nan 8.380 nan 0.000 0.430 166 T N 1.080 115.681 114.554 0.078 0.000 2.684 166 T HA -0.080 4.338 4.350 0.114 0.000 0.267 166 T C 1.526 176.280 174.700 0.090 0.000 1.036 166 T CA 1.097 63.242 62.100 0.074 0.000 1.148 166 T CB -0.233 68.666 68.868 0.052 0.000 0.863 166 T HN 0.267 nan 8.240 nan 0.000 0.436 167 N N 0.511 119.272 118.700 0.101 0.000 2.188 167 N HA -0.056 4.752 4.740 0.114 0.000 0.184 167 N C 2.116 177.771 175.510 0.241 0.000 1.018 167 N CA 0.631 53.761 53.050 0.133 0.000 0.858 167 N CB -0.901 37.665 38.487 0.131 0.000 0.989 167 N HN 0.369 nan 8.380 nan 0.000 0.426 168 c N 1.681 120.425 118.600 0.241 0.000 2.429 168 c HA -0.026 4.612 4.570 0.114 0.000 0.277 168 c C 2.239 176.546 174.090 0.360 0.000 1.262 168 c CA 0.762 57.282 56.329 0.318 0.000 1.733 168 c CB -0.755 41.882 42.510 0.211 0.000 2.010 168 c HN 0.401 nan 8.230 nan 0.000 0.483 169 K N 0.191 120.740 120.400 0.247 0.000 2.442 169 K HA -0.083 4.305 4.320 0.114 0.000 0.198 169 K C 1.896 178.591 176.600 0.159 0.000 1.042 169 K CA 0.916 57.335 56.287 0.221 0.000 0.958 169 K CB -0.075 32.515 32.500 0.151 0.000 0.766 169 K HN 0.565 nan 8.250 nan 0.000 0.474 170 K N -0.405 120.055 120.400 0.100 0.000 2.439 170 K HA -0.089 4.299 4.320 0.114 0.000 0.197 170 K C 0.913 177.432 176.600 -0.136 0.000 1.041 170 K CA 1.012 57.270 56.287 -0.048 0.000 0.970 170 K CB 0.181 32.582 32.500 -0.164 0.000 0.773 170 K HN 0.265 nan 8.250 nan 0.000 0.479 171 Y N -2.853 117.410 120.300 -0.062 0.000 2.581 171 Y HA 0.056 4.675 4.550 0.115 0.000 0.271 171 Y C 1.206 176.910 175.900 -0.326 0.000 1.100 171 Y CA -0.128 57.819 58.100 -0.255 0.000 1.281 171 Y CB 0.401 38.634 38.460 -0.379 0.000 1.237 171 Y HN 0.041 nan 8.280 nan 0.000 0.514 172 W N -0.260 121.185 121.300 0.241 0.000 2.714 172 W HA 0.453 5.181 4.660 0.113 0.000 0.353 172 W C 1.355 177.978 176.519 0.173 0.000 0.999 172 W CA 0.385 57.864 57.345 0.223 0.000 1.629 172 W CB 0.610 30.237 29.460 0.278 0.000 1.106 172 W HN 0.169 nan 8.180 nan 0.000 0.545 173 G N 1.505 110.496 108.800 0.318 0.000 2.574 173 G HA2 -0.469 3.560 3.960 0.114 0.000 0.286 173 G HA3 -0.469 3.560 3.960 0.114 0.000 0.286 173 G C 0.966 175.989 174.900 0.204 0.000 1.212 173 G CA 1.451 46.676 45.100 0.209 0.000 0.979 173 G HN 0.318 nan 8.290 nan 0.000 0.557 174 T N -1.192 113.451 114.554 0.147 0.000 3.163 174 T HA 0.179 4.597 4.350 0.114 0.000 0.260 174 T C 1.811 176.580 174.700 0.114 0.000 1.156 174 T CA 1.662 63.829 62.100 0.111 0.000 1.072 174 T CB -0.035 68.874 68.868 0.069 0.000 0.937 174 T HN 0.670 nan 8.240 nan 0.000 0.528 175 K N 0.428 120.927 120.400 0.164 0.000 2.283 175 K HA 0.102 4.490 4.320 0.114 0.000 0.202 175 K C 0.304 177.031 176.600 0.212 0.000 1.048 175 K CA 0.414 56.776 56.287 0.126 0.000 0.948 175 K CB -0.026 32.557 32.500 0.138 0.000 0.742 175 K HN 0.381 nan 8.250 nan 0.000 0.458 176 I N 2.639 123.353 120.570 0.240 0.000 2.337 176 I HA 0.077 4.315 4.170 0.114 0.000 0.291 176 I C 0.208 176.404 176.117 0.132 0.000 1.046 176 I CA -0.187 61.237 61.300 0.206 0.000 1.324 176 I CB 0.657 38.777 38.000 0.199 0.000 1.409 176 I HN -0.059 nan 8.210 nan 0.000 0.494 177 K N 4.588 125.056 120.400 0.113 0.000 2.211 177 K HA 0.312 4.700 4.320 0.114 0.000 0.237 177 K C 0.468 177.104 176.600 0.061 0.000 1.002 177 K CA -0.777 55.553 56.287 0.072 0.000 0.885 177 K CB 1.139 33.671 32.500 0.053 0.000 1.136 177 K HN 0.273 nan 8.250 nan 0.000 0.448 178 D N 0.854 121.281 120.400 0.044 0.000 2.218 178 D HA -0.090 4.619 4.640 0.114 0.000 0.204 178 D C 0.959 177.280 176.300 0.036 0.000 0.976 178 D CA 1.063 55.086 54.000 0.039 0.000 0.853 178 D CB 0.069 40.888 40.800 0.030 0.000 0.939 178 D HN 0.582 nan 8.370 nan 0.000 0.481 179 A N -0.282 122.557 122.820 0.032 0.000 2.327 179 A HA 0.218 4.606 4.320 0.114 0.000 0.228 179 A C 0.627 178.235 177.584 0.039 0.000 1.275 179 A CA -0.004 52.050 52.037 0.027 0.000 0.875 179 A CB -0.397 18.608 19.000 0.008 0.000 0.925 179 A HN 0.091 nan 8.150 nan 0.000 0.493 180 M N -0.471 119.158 119.600 0.048 0.000 2.598 180 M HA 0.609 5.157 4.480 0.114 0.000 0.317 180 M C -0.759 175.564 176.300 0.038 0.000 1.179 180 M CA -0.391 54.936 55.300 0.045 0.000 0.936 180 M CB 2.350 34.983 32.600 0.054 0.000 1.713 180 M HN 0.233 nan 8.290 nan 0.000 0.460 181 I N 0.805 121.399 120.570 0.040 0.000 2.582 181 I HA 0.519 4.757 4.170 0.114 0.000 0.292 181 I C -1.395 174.762 176.117 0.067 0.000 1.066 181 I CA -0.470 60.855 61.300 0.043 0.000 1.053 181 I CB 1.415 39.432 38.000 0.029 0.000 1.241 181 I HN 0.761 nan 8.210 nan 0.000 0.421 182 c N 5.834 124.462 118.600 0.048 0.000 2.365 182 c HA 0.986 5.624 4.570 0.114 0.000 0.349 182 c C 0.220 174.343 174.090 0.055 0.000 1.191 182 c CA -0.281 56.088 56.329 0.066 0.000 2.114 182 c CB 0.795 43.324 42.510 0.031 0.000 2.367 182 c HN 0.843 nan 8.230 nan 0.000 0.530 183 A N 1.334 124.215 122.820 0.103 0.000 2.574 183 A HA 0.926 5.314 4.320 0.114 0.000 0.297 183 A C -0.073 177.541 177.584 0.049 0.000 1.062 183 A CA 0.459 52.500 52.037 0.006 0.000 0.686 183 A CB 0.970 19.846 19.000 -0.206 0.000 1.285 183 A HN 2.495 nan 8.150 nan 0.000 0.403 184 G N 0.228 109.026 108.800 -0.003 0.000 2.464 184 G HA2 0.488 4.516 3.960 0.114 0.000 0.216 184 G HA3 0.488 4.516 3.960 0.114 0.000 0.216 184 G C 0.841 175.712 174.900 -0.048 0.000 1.186 184 G CA 1.515 46.612 45.100 -0.006 0.000 1.010 184 G HN 2.669 nan 8.290 nan 0.000 0.585 185 A N -1.993 120.781 122.820 -0.076 0.000 2.860 185 A HA 0.111 4.499 4.320 0.114 0.000 0.267 185 A C 1.657 179.233 177.584 -0.013 0.000 1.421 185 A CA 2.700 54.679 52.037 -0.096 0.000 0.831 185 A CB -2.138 16.717 19.000 -0.243 0.000 1.041 185 A HN 2.635 nan 8.150 nan 0.000 0.623 186 S N -2.664 113.035 115.700 -0.003 0.000 2.629 186 S HA 0.511 5.049 4.470 0.114 0.000 0.236 186 S C 1.724 176.331 174.600 0.012 0.000 1.010 186 S CA 1.058 59.265 58.200 0.011 0.000 0.981 186 S CB 0.590 63.796 63.200 0.009 0.000 0.919 186 S HN 2.457 nan 8.310 nan 0.000 0.514 187 G N 0.645 109.451 108.800 0.009 0.000 2.192 187 G HA2 -0.152 3.876 3.960 0.114 0.000 0.193 187 G HA3 -0.152 3.876 3.960 0.114 0.000 0.193 187 G C -0.012 174.894 174.900 0.010 0.000 0.999 187 G CA -0.042 45.065 45.100 0.011 0.000 0.659 187 G HN 1.551 nan 8.290 nan 0.000 0.503 188 V N -2.442 117.478 119.914 0.010 0.000 3.074 188 V HA 0.985 5.173 4.120 0.114 0.000 0.314 188 V C -0.249 175.855 176.094 0.017 0.000 1.117 188 V CA -0.138 62.170 62.300 0.013 0.000 1.014 188 V CB 1.953 33.784 31.823 0.014 0.000 1.057 188 V HN 1.300 nan 8.190 nan 0.000 0.438 189 S N 0.976 116.689 115.700 0.021 0.000 2.537 189 S HA 0.645 5.183 4.470 0.114 0.000 0.270 189 S C -0.405 174.211 174.600 0.027 0.000 1.142 189 S CA -0.343 57.873 58.200 0.026 0.000 0.870 189 S CB 2.043 65.254 63.200 0.019 0.000 1.112 189 S HN 1.214 nan 8.310 nan 0.000 0.466 190 S N 1.690 117.407 115.700 0.029 0.000 2.593 190 S HA 0.594 5.133 4.470 0.114 0.000 0.269 190 S C -0.165 174.432 174.600 -0.005 0.000 1.334 190 S CA -0.358 57.849 58.200 0.011 0.000 1.015 190 S CB 0.844 64.038 63.200 -0.011 0.000 0.912 190 S HN 0.822 nan 8.310 nan 0.000 0.541 191 c N 1.611 120.208 118.600 -0.005 0.000 3.332 191 c HA 0.534 5.172 4.570 0.114 0.000 0.329 191 c C -1.056 173.034 174.090 -0.001 0.000 1.434 191 c CA -0.954 55.376 56.329 0.001 0.000 1.314 191 c CB 0.834 43.349 42.510 0.009 0.000 1.664 191 c HN 0.877 nan 8.230 nan 0.000 0.457 192 M N 2.584 122.187 119.600 0.005 0.000 2.338 192 M HA 0.352 4.900 4.480 0.114 0.000 0.360 192 M C 1.272 177.573 176.300 0.001 0.000 1.547 192 M CA 2.105 57.407 55.300 0.004 0.000 1.001 192 M CB -0.375 32.230 32.600 0.008 0.000 2.008 192 M HN 1.127 nan 8.290 nan 0.000 0.464 193 G N 1.559 110.358 108.800 -0.001 0.000 2.238 193 G HA2 -0.203 3.825 3.960 0.114 0.000 0.217 193 G HA3 -0.203 3.825 3.960 0.114 0.000 0.217 193 G C 0.743 175.641 174.900 -0.002 0.000 0.996 193 G CA 0.047 45.146 45.100 -0.001 0.000 0.632 193 G HN 0.630 nan 8.290 nan 0.000 0.503 194 D N 1.177 121.575 120.400 -0.005 0.000 2.277 194 D HA 0.135 4.843 4.640 0.114 0.000 0.208 194 D C 1.492 177.789 176.300 -0.005 0.000 0.962 194 D CA 0.885 54.884 54.000 -0.003 0.000 0.865 194 D CB -0.060 40.740 40.800 -0.001 0.000 0.939 194 D HN 0.378 nan 8.370 nan 0.000 0.510 195 S N -0.591 115.100 115.700 -0.015 0.000 2.599 195 S HA 0.228 4.766 4.470 0.114 0.000 0.303 195 S C 1.592 176.192 174.600 -0.000 0.000 1.267 195 S CA 0.881 59.070 58.200 -0.017 0.000 1.055 195 S CB 0.800 63.994 63.200 -0.010 0.000 0.790 195 S HN 0.494 nan 8.310 nan 0.000 0.500 196 G N 2.160 110.964 108.800 0.006 0.000 2.268 196 G HA2 -0.205 3.824 3.960 0.114 0.000 0.240 196 G HA3 -0.205 3.824 3.960 0.114 0.000 0.240 196 G C 0.470 175.390 174.900 0.033 0.000 1.010 196 G CA 0.122 45.235 45.100 0.022 0.000 0.618 196 G HN 1.140 nan 8.290 nan 0.000 0.516 197 G N 0.993 109.813 108.800 0.032 0.000 2.588 197 G HA2 0.631 4.659 3.960 0.114 0.000 0.278 197 G HA3 0.631 4.659 3.960 0.114 0.000 0.278 197 G C -2.073 172.863 174.900 0.059 0.000 1.307 197 G CA -0.192 44.928 45.100 0.034 0.000 1.016 197 G HN 0.423 nan 8.290 nan 0.000 0.503 198 P HA 0.344 nan 4.420 nan 0.000 0.284 198 P C -1.195 176.116 177.300 0.020 0.000 1.258 198 P CA -0.566 62.551 63.100 0.030 0.000 0.824 198 P CB 2.042 33.734 31.700 -0.012 0.000 1.038 199 L N 4.338 125.554 121.223 -0.013 0.000 2.316 199 L HA 0.419 4.827 4.340 0.114 0.000 0.280 199 L C -0.683 176.151 176.870 -0.059 0.000 1.006 199 L CA -0.770 53.992 54.840 -0.131 0.000 0.836 199 L CB 1.067 42.880 42.059 -0.409 0.000 1.221 199 L HN 0.213 nan 8.230 nan 0.000 0.418 200 V N 1.603 121.508 119.914 -0.016 0.000 2.715 200 V HA 0.793 4.981 4.120 0.114 0.000 0.310 200 V C -0.401 175.863 176.094 0.284 0.000 1.054 200 V CA -0.665 61.712 62.300 0.128 0.000 0.928 200 V CB 1.354 33.255 31.823 0.130 0.000 1.007 200 V HN 0.825 nan 8.190 nan 0.000 0.437 201 C N 2.972 122.454 119.300 0.304 0.000 2.626 201 C HA 0.670 5.198 4.460 0.114 0.000 0.310 201 C C -0.051 174.958 174.990 0.032 0.000 1.191 201 C CA -0.833 58.310 59.018 0.208 0.000 1.517 201 C CB 1.377 29.152 27.740 0.059 0.000 2.102 201 C HN 1.081 nan 8.230 nan 0.000 0.479 202 K N 2.396 122.600 120.400 -0.325 0.000 2.297 202 K HA 0.394 4.782 4.320 0.114 0.000 0.286 202 K C -0.436 175.974 176.600 -0.317 0.000 1.053 202 K CA 0.260 56.152 56.287 -0.658 0.000 0.940 202 K CB 0.348 32.202 32.500 -1.075 0.000 1.019 202 K HN 0.724 nan 8.250 nan 0.000 0.475 203 K N 4.138 124.388 120.400 -0.251 0.000 2.601 203 K HA 0.204 4.592 4.320 0.114 0.000 0.249 203 K C -1.014 175.505 176.600 -0.135 0.000 0.966 203 K CA -0.524 55.675 56.287 -0.147 0.000 0.827 203 K CB 0.751 33.201 32.500 -0.084 0.000 1.178 203 K HN 0.755 nan 8.250 nan 0.000 0.437 204 N N 2.899 121.530 118.700 -0.115 0.000 2.735 204 N HA -0.196 4.612 4.740 0.114 0.000 0.248 204 N C 0.441 175.888 175.510 -0.106 0.000 1.083 204 N CA 1.632 54.627 53.050 -0.091 0.000 0.703 204 N CB -1.243 37.207 38.487 -0.062 0.000 1.005 204 N HN 1.134 nan 8.380 nan 0.000 0.550 205 G N -2.478 106.229 108.800 -0.155 0.000 2.179 205 G HA2 -0.012 4.016 3.960 0.114 0.000 0.260 205 G HA3 -0.012 4.016 3.960 0.114 0.000 0.260 205 G C 0.104 174.886 174.900 -0.197 0.000 0.977 205 G CA 0.801 45.804 45.100 -0.162 0.000 0.641 205 G HN 1.313 nan 8.290 nan 0.000 0.533 206 A N -1.198 121.484 122.820 -0.229 0.000 2.515 206 A HA 0.748 5.137 4.320 0.114 0.000 0.296 206 A C -0.838 176.600 177.584 -0.243 0.000 1.094 206 A CA -0.746 51.186 52.037 -0.175 0.000 0.718 206 A CB 0.975 19.949 19.000 -0.044 0.000 1.307 206 A HN 0.687 nan 8.150 nan 0.000 0.408 207 W N 0.789 122.083 121.300 -0.009 0.000 2.351 207 W HA 0.557 5.215 4.660 -0.004 0.000 0.311 207 W C 0.047 176.560 176.519 -0.010 0.000 1.168 207 W CA 0.292 57.630 57.345 -0.012 0.000 1.200 207 W CB 1.900 31.353 29.460 -0.011 0.000 1.221 207 W HN 0.565 nan 8.180 nan 0.000 0.519 208 T N 4.121 118.801 114.554 0.210 0.000 2.829 208 T HA 0.307 4.726 4.350 0.114 0.000 0.280 208 T C -0.991 173.782 174.700 0.121 0.000 0.999 208 T CA -0.782 61.392 62.100 0.122 0.000 0.983 208 T CB 1.154 70.056 68.868 0.058 0.000 0.968 208 T HN 0.181 nan 8.240 nan 0.000 0.446 209 L N 4.942 126.217 121.223 0.087 0.000 2.407 209 L HA 0.268 4.676 4.340 0.114 0.000 0.282 209 L C 0.745 177.645 176.870 0.049 0.000 1.110 209 L CA 0.509 55.389 54.840 0.066 0.000 0.863 209 L CB 0.092 42.187 42.059 0.059 0.000 1.207 209 L HN 0.585 nan 8.230 nan 0.000 0.454 210 V N 4.181 124.113 119.914 0.031 0.000 2.949 210 V HA 0.419 4.607 4.120 0.114 0.000 0.245 210 V C 1.050 177.145 176.094 0.003 0.000 1.086 210 V CA 0.785 63.092 62.300 0.011 0.000 1.097 210 V CB 0.047 31.864 31.823 -0.009 0.000 0.762 210 V HN 0.833 nan 8.190 nan 0.000 0.470 211 G N -0.579 108.216 108.800 -0.008 0.000 2.672 211 G HA2 0.716 4.744 3.960 0.114 0.000 0.292 211 G HA3 0.716 4.744 3.960 0.114 0.000 0.292 211 G C -1.590 173.379 174.900 0.114 0.000 1.375 211 G CA -0.570 44.557 45.100 0.045 0.000 0.890 211 G HN 0.051 nan 8.290 nan 0.000 0.476 212 I N 0.942 121.619 120.570 0.180 0.000 2.406 212 I HA 0.239 4.477 4.170 0.114 0.000 0.290 212 I C 0.095 176.318 176.117 0.177 0.000 0.999 212 I CA -1.019 60.373 61.300 0.153 0.000 1.124 212 I CB 2.235 40.289 38.000 0.091 0.000 1.289 212 I HN 0.115 nan 8.210 nan 0.000 0.441 213 V N 5.371 125.374 119.914 0.148 0.000 2.509 213 V HA -0.058 4.130 4.120 0.114 0.000 0.297 213 V C 0.908 176.911 176.094 -0.151 0.000 1.014 213 V CA 0.825 63.068 62.300 -0.096 0.000 1.127 213 V CB 0.757 32.557 31.823 -0.039 0.000 0.925 213 V HN 0.980 nan 8.190 nan 0.000 0.480 214 S N 5.116 120.633 115.700 -0.304 0.000 2.979 214 S HA 0.330 4.869 4.470 0.114 0.000 0.243 214 S C -0.125 174.468 174.600 -0.011 0.000 1.036 214 S CA 0.028 58.158 58.200 -0.116 0.000 0.846 214 S CB 0.561 63.721 63.200 -0.067 0.000 0.806 214 S HN 0.887 nan 8.310 nan 0.000 0.568 215 W N -0.440 120.670 121.300 -0.317 0.000 3.057 215 W HA 0.592 5.321 4.660 0.115 0.000 0.328 215 W C -0.441 175.879 176.519 -0.332 0.000 1.232 215 W CA -0.504 56.668 57.345 -0.288 0.000 1.187 215 W CB 0.178 29.465 29.460 -0.288 0.000 1.417 215 W HN 0.463 nan 8.180 nan 0.000 0.569 216 G N 0.302 109.086 108.800 -0.026 0.000 2.500 216 G HA2 0.377 4.406 3.960 0.114 0.000 0.299 216 G HA3 0.377 4.406 3.960 0.114 0.000 0.299 216 G C -1.081 173.991 174.900 0.287 0.000 1.242 216 G CA -0.245 44.819 45.100 -0.059 0.000 0.859 216 G HN 0.813 nan 8.290 nan 0.000 0.481 217 S N -0.112 115.812 115.700 0.374 0.000 2.558 217 S HA 0.225 4.763 4.470 0.114 0.000 0.293 217 S C 2.061 176.801 174.600 0.232 0.000 1.292 217 S CA 0.861 59.280 58.200 0.365 0.000 1.063 217 S CB 0.494 63.806 63.200 0.187 0.000 0.831 217 S HN 1.663 nan 8.310 nan 0.000 0.499 218 S N 3.211 119.053 115.700 0.237 0.000 2.392 218 S HA -0.174 4.364 4.470 0.114 0.000 0.232 218 S C 1.448 176.105 174.600 0.095 0.000 1.041 218 S CA 1.713 60.003 58.200 0.150 0.000 1.026 218 S CB -1.120 62.156 63.200 0.126 0.000 0.845 218 S HN 1.059 nan 8.310 nan 0.000 0.465 219 T N -3.514 111.091 114.554 0.085 0.000 3.182 219 T HA 0.407 4.825 4.350 0.114 0.000 0.277 219 T C 0.478 175.207 174.700 0.048 0.000 1.013 219 T CA 0.076 62.209 62.100 0.056 0.000 0.900 219 T CB -1.077 67.818 68.868 0.044 0.000 1.098 219 T HN 0.541 nan 8.240 nan 0.000 0.543 220 c N 1.470 120.106 118.600 0.059 0.000 4.365 220 c HA -0.153 4.485 4.570 0.114 0.000 0.299 220 c C 1.037 175.148 174.090 0.036 0.000 1.409 220 c CA 0.284 56.639 56.329 0.044 0.000 2.007 220 c CB -3.347 39.180 42.510 0.029 0.000 1.264 220 c HN 0.905 nan 8.230 nan 0.000 0.777 221 S N 0.864 116.588 115.700 0.040 0.000 2.549 221 S HA 0.330 4.868 4.470 0.114 0.000 0.286 221 S C 1.450 176.058 174.600 0.014 0.000 1.314 221 S CA 0.712 58.926 58.200 0.024 0.000 1.062 221 S CB 0.820 64.031 63.200 0.018 0.000 0.865 221 S HN 0.974 nan 8.310 nan 0.000 0.498 222 T N 1.353 115.913 114.554 0.010 0.000 3.129 222 T HA 0.121 4.539 4.350 0.114 0.000 0.251 222 T C 1.039 175.738 174.700 -0.002 0.000 1.117 222 T CA 0.411 62.514 62.100 0.005 0.000 1.034 222 T CB -0.096 68.777 68.868 0.009 0.000 0.968 222 T HN 0.446 nan 8.240 nan 0.000 0.526 223 S N 0.777 116.477 115.700 0.000 0.000 2.540 223 S HA 0.218 4.757 4.470 0.114 0.000 0.218 223 S C 0.395 174.983 174.600 -0.021 0.000 0.977 223 S CA -0.469 57.739 58.200 0.013 0.000 0.918 223 S CB 0.318 63.542 63.200 0.041 0.000 0.806 223 S HN 0.494 nan 8.310 nan 0.000 0.496 224 T N 4.652 119.147 114.554 -0.099 0.000 2.855 224 T HA 0.455 4.873 4.350 0.114 0.000 0.281 224 T C -2.908 171.633 174.700 -0.265 0.000 1.007 224 T CA -1.753 60.195 62.100 -0.254 0.000 1.009 224 T CB 1.747 70.538 68.868 -0.129 0.000 0.983 224 T HN -0.064 nan 8.240 nan 0.000 0.455 225 P HA 0.279 nan 4.420 nan 0.000 0.271 225 P C 0.152 177.468 177.300 0.025 0.000 1.216 225 P CA -0.268 62.702 63.100 -0.217 0.000 0.776 225 P CB 0.383 31.909 31.700 -0.289 0.000 0.881 226 G N 1.531 110.323 108.800 -0.014 0.000 2.476 226 G HA2 0.466 4.494 3.960 0.114 0.000 0.269 226 G HA3 0.466 4.494 3.960 0.114 0.000 0.269 226 G C -0.839 173.867 174.900 -0.323 0.000 1.195 226 G CA -0.397 44.605 45.100 -0.164 0.000 0.843 226 G HN 0.356 nan 8.290 nan 0.000 0.545 227 V N 1.446 120.865 119.914 -0.825 0.000 2.495 227 V HA 0.476 4.664 4.120 0.114 0.000 0.298 227 V C -1.101 174.458 176.094 -0.891 0.000 1.031 227 V CA -0.711 61.035 62.300 -0.922 0.000 0.871 227 V CB 0.990 31.696 31.823 -1.863 0.000 0.988 227 V HN 0.642 nan 8.190 nan 0.000 0.432 228 Y N 1.548 121.659 120.300 -0.314 0.000 2.499 228 Y HA 0.729 5.350 4.550 0.117 0.000 0.347 228 Y C 0.528 176.370 175.900 -0.096 0.000 0.987 228 Y CA -0.870 57.132 58.100 -0.164 0.000 1.044 228 Y CB 1.877 40.272 38.460 -0.107 0.000 1.245 228 Y HN 0.745 nan 8.280 nan 0.000 0.461 229 A N 2.827 125.698 122.820 0.085 0.000 2.488 229 A HA 0.266 4.655 4.320 0.114 0.000 0.249 229 A C 0.272 177.904 177.584 0.080 0.000 1.083 229 A CA -0.436 51.641 52.037 0.067 0.000 0.768 229 A CB -0.024 19.007 19.000 0.051 0.000 1.017 229 A HN 0.809 nan 8.150 nan 0.000 0.496 230 R N 3.527 124.062 120.500 0.058 0.000 2.272 230 R HA 0.287 4.695 4.340 0.114 0.000 0.334 230 R C 0.331 176.662 176.300 0.052 0.000 1.117 230 R CA -0.358 55.773 56.100 0.051 0.000 0.966 230 R CB 0.209 30.534 30.300 0.041 0.000 1.049 230 R HN 0.541 nan 8.270 nan 0.000 0.477 231 V N 3.252 123.200 119.914 0.057 0.000 2.490 231 V HA -0.257 3.932 4.120 0.114 0.000 0.250 231 V C 2.351 178.485 176.094 0.066 0.000 1.061 231 V CA 2.329 64.670 62.300 0.068 0.000 1.064 231 V CB -0.616 31.247 31.823 0.068 0.000 0.670 231 V HN 0.939 nan 8.190 nan 0.000 0.461 232 T N -0.837 113.747 114.554 0.050 0.000 2.803 232 T HA -0.153 4.265 4.350 0.114 0.000 0.269 232 T C 1.763 176.494 174.700 0.053 0.000 1.052 232 T CA 1.450 63.579 62.100 0.047 0.000 1.136 232 T CB -0.418 68.471 68.868 0.035 0.000 0.864 232 T HN 0.497 nan 8.240 nan 0.000 0.467 233 A N 0.517 123.367 122.820 0.050 0.000 2.169 233 A HA 0.488 4.876 4.320 0.114 0.000 0.212 233 A C 2.024 179.643 177.584 0.058 0.000 1.153 233 A CA 0.407 52.472 52.037 0.046 0.000 0.756 233 A CB -0.379 18.640 19.000 0.032 0.000 0.813 233 A HN 0.576 nan 8.150 nan 0.000 0.471 234 L N -1.918 119.355 121.223 0.084 0.000 2.966 234 L HA 0.180 4.588 4.340 0.114 0.000 0.262 234 L C 1.749 178.759 176.870 0.234 0.000 1.165 234 L CA 0.032 54.952 54.840 0.133 0.000 0.978 234 L CB 0.750 42.863 42.059 0.091 0.000 1.337 234 L HN 0.153 nan 8.230 nan 0.000 0.563 235 V N 0.479 120.488 119.914 0.158 0.000 2.871 235 V HA -0.100 4.088 4.120 0.114 0.000 0.256 235 V C 1.998 178.165 176.094 0.122 0.000 1.082 235 V CA 1.421 63.805 62.300 0.139 0.000 1.105 235 V CB -0.154 31.721 31.823 0.087 0.000 0.713 235 V HN 0.471 nan 8.190 nan 0.000 0.473 236 N N -0.352 118.426 118.700 0.129 0.000 2.142 236 N HA -0.207 4.601 4.740 0.114 0.000 0.186 236 N C 1.366 176.954 175.510 0.129 0.000 1.023 236 N CA 1.899 55.011 53.050 0.103 0.000 0.852 236 N CB -0.509 38.035 38.487 0.095 0.000 0.998 236 N HN 0.797 nan 8.380 nan 0.000 0.424 237 W N 1.846 123.153 121.300 0.010 0.000 2.358 237 W HA -0.135 4.592 4.660 0.110 0.000 0.303 237 W C 1.862 178.387 176.519 0.010 0.000 1.208 237 W CA 1.028 58.379 57.345 0.010 0.000 1.274 237 W CB -0.429 29.038 29.460 0.010 0.000 1.138 237 W HN -0.224 nan 8.180 nan 0.000 0.515 238 V N 1.353 121.280 119.914 0.023 0.000 2.255 238 V HA -0.381 3.807 4.120 0.114 0.000 0.247 238 V C 2.634 178.575 176.094 -0.255 0.000 1.051 238 V CA 2.343 64.496 62.300 -0.245 0.000 1.018 238 V CB -1.133 30.698 31.823 0.014 0.000 0.641 238 V HN 0.245 nan 8.190 nan 0.000 0.445 239 Q N -0.356 119.377 119.800 -0.113 0.000 2.084 239 Q HA -0.234 4.174 4.340 0.114 0.000 0.202 239 Q C 2.280 178.205 176.000 -0.125 0.000 0.978 239 Q CA 1.715 57.462 55.803 -0.093 0.000 0.844 239 Q CB -0.389 28.329 28.738 -0.034 0.000 0.898 239 Q HN 0.731 nan 8.270 nan 0.000 0.426 240 Q N -0.409 119.307 119.800 -0.140 0.000 2.124 240 Q HA -0.103 4.305 4.340 0.114 0.000 0.202 240 Q C 2.077 177.947 176.000 -0.216 0.000 0.977 240 Q CA 1.731 57.450 55.803 -0.140 0.000 0.850 240 Q CB -0.085 28.594 28.738 -0.098 0.000 0.901 240 Q HN 0.338 nan 8.270 nan 0.000 0.429 241 T N 0.942 115.257 114.554 -0.398 0.000 2.737 241 T HA -0.103 4.315 4.350 0.114 0.000 0.265 241 T C 1.687 176.232 174.700 -0.258 0.000 1.038 241 T CA 0.819 62.666 62.100 -0.422 0.000 1.144 241 T CB -0.144 68.257 68.868 -0.779 0.000 0.866 241 T HN 0.037 nan 8.240 nan 0.000 0.434 242 L N 1.227 122.311 121.223 -0.232 0.000 2.046 242 L HA 0.051 4.459 4.340 0.114 0.000 0.208 242 L C 2.776 179.584 176.870 -0.103 0.000 1.077 242 L CA 1.504 56.259 54.840 -0.143 0.000 0.747 242 L CB -1.097 40.893 42.059 -0.116 0.000 0.896 242 L HN 0.243 nan 8.230 nan 0.000 0.432 243 A N -1.013 121.748 122.820 -0.097 0.000 1.969 243 A HA -0.043 4.345 4.320 0.114 0.000 0.218 243 A C 2.320 179.868 177.584 -0.061 0.000 1.169 243 A CA 1.541 53.538 52.037 -0.066 0.000 0.635 243 A CB -0.676 18.290 19.000 -0.057 0.000 0.810 243 A HN 0.367 nan 8.150 nan 0.000 0.445 244 A N -1.123 121.652 122.820 -0.075 0.000 2.218 244 A HA 0.202 4.590 4.320 0.114 0.000 0.209 244 A C 0.875 178.426 177.584 -0.054 0.000 1.168 244 A CA 0.041 52.043 52.037 -0.058 0.000 0.804 244 A CB -0.067 18.895 19.000 -0.062 0.000 0.834 244 A HN 0.514 nan 8.150 nan 0.000 0.482 245 N N 0.000 118.661 118.700 -0.065 0.000 1.763 245 N HA 0.000 4.808 4.740 0.114 0.000 0.220 245 N CA 0.000 53.018 53.050 -0.054 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