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 2wqy_1_D DATA FIRST_RESID 3 DATA SEQUENCE SKAASLHWTS ERAVSALLLG LLPAAYLYPG PAVDYSLAAA LTLHGHWGLG DATA SEQUENCE QVITDYVHGD TPIKVANTGL YVLSAITFTG LCYFNYYDVG ICKAVAMLWS DATA SEQUENCE I 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.596 174.600 -0.006 0.000 1.055 3 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 3 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 4 K N 1.579 121.979 120.400 0.000 0.000 2.618 4 K HA 0.594 4.925 4.320 0.018 0.000 0.207 4 K C 1.476 178.084 176.600 0.012 0.000 1.058 4 K CA 0.432 56.720 56.287 0.002 0.000 1.086 4 K CB 0.932 33.436 32.500 0.006 0.000 0.827 4 K HN 0.394 nan 8.250 nan 0.000 0.481 5 A N 1.464 124.289 122.820 0.009 0.000 1.948 5 A HA -0.201 4.130 4.320 0.018 0.000 0.220 5 A C 2.320 179.919 177.584 0.024 0.000 1.177 5 A CA 2.192 54.239 52.037 0.016 0.000 0.636 5 A CB -0.368 18.632 19.000 0.000 0.000 0.815 5 A HN 0.376 nan 8.150 nan 0.000 0.449 6 A N 0.281 123.105 122.820 0.006 0.000 1.858 6 A HA -0.097 4.233 4.320 0.018 0.000 0.216 6 A C 2.539 180.161 177.584 0.063 0.000 1.190 6 A CA 2.485 54.530 52.037 0.013 0.000 0.617 6 A CB -1.091 17.895 19.000 -0.023 0.000 0.827 6 A HN 1.001 nan 8.150 nan 0.000 0.443 7 S N -0.069 115.651 115.700 0.034 0.000 2.402 7 S HA -0.066 4.414 4.470 0.018 0.000 0.229 7 S C 1.887 176.572 174.600 0.142 0.000 1.021 7 S CA 1.340 59.577 58.200 0.062 0.000 0.974 7 S CB -0.690 62.507 63.200 -0.005 0.000 0.800 7 S HN 0.399 nan 8.310 nan 0.000 0.484 8 L N 0.753 122.030 121.223 0.090 0.000 2.017 8 L HA -0.138 4.213 4.340 0.018 0.000 0.208 8 L C 2.878 179.773 176.870 0.042 0.000 1.073 8 L CA 2.048 56.931 54.840 0.072 0.000 0.745 8 L CB -0.623 41.468 42.059 0.053 0.000 0.894 8 L HN 0.418 nan 8.230 nan 0.000 0.432 9 H N -1.455 117.575 119.070 -0.067 0.000 2.319 9 H HA -0.297 4.267 4.556 0.015 0.000 0.299 9 H C 1.942 177.137 175.328 -0.222 0.000 1.092 9 H CA 2.293 58.202 56.048 -0.232 0.000 1.302 9 H CB -0.313 29.297 29.762 -0.253 0.000 1.373 9 H HN 0.410 nan 8.280 nan 0.000 0.497 10 W N 1.129 122.330 121.300 -0.165 0.000 2.321 10 W HA -0.223 4.449 4.660 0.019 0.000 0.306 10 W C 2.300 178.705 176.519 -0.190 0.000 1.217 10 W CA 2.547 59.788 57.345 -0.172 0.000 1.257 10 W CB -0.589 28.827 29.460 -0.074 0.000 1.145 10 W HN 0.121 nan 8.180 nan 0.000 0.509 11 T N -0.080 114.538 114.554 0.106 0.000 2.746 11 T HA -0.211 4.150 4.350 0.018 0.000 0.267 11 T C 1.909 176.488 174.700 -0.202 0.000 1.039 11 T CA 1.937 64.013 62.100 -0.040 0.000 1.142 11 T CB -0.732 68.203 68.868 0.111 0.000 0.866 11 T HN 0.111 nan 8.240 nan 0.000 0.444 12 S N 1.349 116.915 115.700 -0.224 0.000 2.359 12 S HA -0.158 4.322 4.470 0.018 0.000 0.224 12 S C 2.079 176.562 174.600 -0.195 0.000 1.035 12 S CA 1.253 59.335 58.200 -0.197 0.000 1.018 12 S CB -0.347 62.683 63.200 -0.284 0.000 0.876 12 S HN 0.603 nan 8.310 nan 0.000 0.448 13 E N 0.465 120.362 120.200 -0.506 0.000 2.118 13 E HA -0.173 4.187 4.350 0.018 0.000 0.195 13 E C 2.390 178.890 176.600 -0.166 0.000 0.992 13 E CA 1.014 57.236 56.400 -0.297 0.000 0.804 13 E CB -0.075 29.328 29.700 -0.495 0.000 0.741 13 E HN 0.211 nan 8.360 nan 0.000 0.458 14 R N 0.455 120.742 120.500 -0.355 0.000 2.073 14 R HA -0.028 4.323 4.340 0.018 0.000 0.229 14 R C 2.169 178.387 176.300 -0.136 0.000 1.120 14 R CA 1.284 57.201 56.100 -0.305 0.000 0.967 14 R CB -0.605 29.385 30.300 -0.517 0.000 0.862 14 R HN 0.162 nan 8.270 nan 0.000 0.436 15 A N 0.126 122.882 122.820 -0.106 0.000 1.865 15 A HA -0.169 4.162 4.320 0.018 0.000 0.217 15 A C 2.297 179.887 177.584 0.011 0.000 1.191 15 A CA 1.950 53.966 52.037 -0.035 0.000 0.623 15 A CB -0.956 18.038 19.000 -0.010 0.000 0.826 15 A HN 0.132 nan 8.150 nan 0.000 0.444 16 V N -0.127 119.834 119.914 0.078 0.000 2.392 16 V HA -0.238 3.892 4.120 0.018 0.000 0.249 16 V C 2.807 178.933 176.094 0.054 0.000 1.059 16 V CA 2.333 64.695 62.300 0.103 0.000 1.051 16 V CB -0.762 31.196 31.823 0.224 0.000 0.658 16 V HN 0.579 nan 8.190 nan 0.000 0.455 17 S N -0.113 115.632 115.700 0.076 0.000 2.368 17 S HA -0.181 4.300 4.470 0.018 0.000 0.225 17 S C 2.216 176.769 174.600 -0.078 0.000 1.030 17 S CA 1.423 59.610 58.200 -0.021 0.000 0.999 17 S CB -0.449 62.783 63.200 0.054 0.000 0.844 17 S HN 0.672 nan 8.310 nan 0.000 0.459 18 A N 1.475 124.266 122.820 -0.048 0.000 1.877 18 A HA -0.076 4.255 4.320 0.018 0.000 0.216 18 A C 2.119 179.677 177.584 -0.044 0.000 1.186 18 A CA 1.568 53.578 52.037 -0.046 0.000 0.620 18 A CB -0.901 18.077 19.000 -0.037 0.000 0.822 18 A HN 0.423 nan 8.150 nan 0.000 0.443 19 L N -0.067 121.135 121.223 -0.034 0.000 1.978 19 L HA -0.221 4.130 4.340 0.018 0.000 0.218 19 L C 2.388 179.230 176.870 -0.046 0.000 1.075 19 L CA 2.108 56.931 54.840 -0.029 0.000 0.767 19 L CB -0.560 41.490 42.059 -0.016 0.000 0.890 19 L HN 0.442 nan 8.230 nan 0.000 0.434 20 L N -1.326 119.847 121.223 -0.082 0.000 2.021 20 L HA -0.294 4.056 4.340 0.018 0.000 0.215 20 L C 2.588 179.404 176.870 -0.089 0.000 1.074 20 L CA 1.566 56.339 54.840 -0.112 0.000 0.760 20 L CB -0.711 41.210 42.059 -0.231 0.000 0.889 20 L HN 0.424 nan 8.230 nan 0.000 0.433 21 L N 0.247 121.417 121.223 -0.089 0.000 2.013 21 L HA -0.156 4.195 4.340 0.018 0.000 0.212 21 L C 2.396 179.244 176.870 -0.037 0.000 1.073 21 L CA 2.342 57.144 54.840 -0.064 0.000 0.753 21 L CB -1.237 40.789 42.059 -0.055 0.000 0.890 21 L HN 0.191 nan 8.230 nan 0.000 0.432 22 G N -1.092 107.693 108.800 -0.026 0.000 2.443 22 G HA2 -0.201 3.770 3.960 0.018 0.000 0.219 22 G HA3 -0.201 3.770 3.960 0.018 0.000 0.219 22 G C 1.611 176.517 174.900 0.009 0.000 1.131 22 G CA 0.803 45.900 45.100 -0.004 0.000 0.775 22 G HN 0.433 nan 8.290 nan 0.000 0.547 23 L N 0.030 121.252 121.223 -0.002 0.000 2.275 23 L HA 0.068 4.419 4.340 0.018 0.000 0.215 23 L C 2.757 179.638 176.870 0.018 0.000 1.119 23 L CA 0.081 54.929 54.840 0.013 0.000 0.790 23 L CB -0.248 41.811 42.059 0.001 0.000 0.919 23 L HN 0.216 nan 8.230 nan 0.000 0.443 24 L N 0.028 121.248 121.223 -0.004 0.000 1.976 24 L HA -0.169 4.182 4.340 0.018 0.000 0.209 24 L C 0.022 176.908 176.870 0.026 0.000 1.071 24 L CA 1.686 56.519 54.840 -0.012 0.000 0.746 24 L CB -1.951 40.082 42.059 -0.044 0.000 0.890 24 L HN 0.225 nan 8.230 nan 0.000 0.432 25 P HA -0.149 nan 4.420 nan 0.000 0.215 25 P C 1.467 178.860 177.300 0.155 0.000 1.153 25 P CA 1.696 64.844 63.100 0.081 0.000 0.853 25 P CB -0.031 31.707 31.700 0.063 0.000 0.788 26 A N 0.193 123.104 122.820 0.151 0.000 1.908 26 A HA -0.155 4.176 4.320 0.018 0.000 0.218 26 A C 2.335 180.040 177.584 0.201 0.000 1.181 26 A CA 2.184 54.360 52.037 0.232 0.000 0.627 26 A CB -1.648 17.440 19.000 0.148 0.000 0.818 26 A HN 0.202 nan 8.150 nan 0.000 0.445 27 A N -1.937 120.956 122.820 0.122 0.000 1.972 27 A HA -0.092 4.238 4.320 0.018 0.000 0.219 27 A C 2.115 179.748 177.584 0.080 0.000 1.169 27 A CA 1.667 53.755 52.037 0.084 0.000 0.635 27 A CB -0.645 18.384 19.000 0.049 0.000 0.810 27 A HN 0.730 nan 8.150 nan 0.000 0.446 28 Y N 0.040 120.318 120.300 -0.038 0.000 2.286 28 Y HA 0.078 4.638 4.550 0.016 0.000 0.293 28 Y C 1.810 177.629 175.900 -0.133 0.000 1.124 28 Y CA 1.411 59.464 58.100 -0.078 0.000 1.178 28 Y CB -0.019 38.394 38.460 -0.079 0.000 1.010 28 Y HN 0.183 nan 8.280 nan 0.000 0.536 29 L N -1.437 119.693 121.223 -0.155 0.000 2.307 29 L HA -0.021 4.330 4.340 0.018 0.000 0.211 29 L C -0.221 176.084 176.870 -0.942 0.000 1.099 29 L CA 0.646 55.136 54.840 -0.583 0.000 0.816 29 L CB -0.063 41.643 42.059 -0.589 0.000 0.952 29 L HN 0.138 nan 8.230 nan 0.000 0.455 30 Y N -1.171 119.101 120.300 -0.048 0.000 2.477 30 Y HA 0.368 4.928 4.550 0.017 0.000 0.340 30 Y C -2.333 173.547 175.900 -0.034 0.000 0.987 30 Y CA -2.595 55.481 58.100 -0.040 0.000 1.127 30 Y CB -0.359 38.090 38.460 -0.017 0.000 1.139 30 Y HN -0.059 nan 8.280 nan 0.000 0.637 31 P HA 0.325 nan 4.420 nan 0.000 0.271 31 P C 0.641 177.961 177.300 0.033 0.000 1.233 31 P CA 0.792 63.899 63.100 0.012 0.000 0.795 31 P CB 0.784 32.462 31.700 -0.036 0.000 0.936 32 G N 0.025 108.835 108.800 0.018 0.000 2.355 32 G HA2 -0.033 3.937 3.960 0.018 0.000 0.619 32 G HA3 -0.033 3.937 3.960 0.018 0.000 0.619 32 G C -2.489 172.428 174.900 0.028 0.000 1.337 32 G CA -0.398 44.714 45.100 0.019 0.000 0.993 32 G HN 0.296 nan 8.290 nan 0.000 0.599 33 P HA -0.221 nan 4.420 nan 0.000 0.217 33 P C 2.116 179.558 177.300 0.237 0.000 1.162 33 P CA 3.243 66.436 63.100 0.157 0.000 0.901 33 P CB -0.239 31.586 31.700 0.208 0.000 0.793 34 A N -0.054 122.860 122.820 0.157 0.000 1.849 34 A HA -0.193 4.138 4.320 0.018 0.000 0.217 34 A C 2.622 180.281 177.584 0.125 0.000 1.202 34 A CA 2.826 54.944 52.037 0.135 0.000 0.629 34 A CB -1.741 17.299 19.000 0.067 0.000 0.834 34 A HN 0.107 nan 8.150 nan 0.000 0.447 35 V N 0.321 120.285 119.914 0.084 0.000 2.343 35 V HA -0.276 3.854 4.120 0.018 0.000 0.247 35 V C 2.170 178.288 176.094 0.040 0.000 1.051 35 V CA 2.524 64.863 62.300 0.064 0.000 1.036 35 V CB -1.101 30.762 31.823 0.066 0.000 0.654 35 V HN 0.594 nan 8.190 nan 0.000 0.451 36 D N -1.113 119.282 120.400 -0.008 0.000 2.123 36 D HA -0.198 4.452 4.640 0.018 0.000 0.196 36 D C 1.994 178.183 176.300 -0.185 0.000 0.992 36 D CA 1.588 55.512 54.000 -0.126 0.000 0.833 36 D CB -0.211 40.440 40.800 -0.249 0.000 0.954 36 D HN 0.564 nan 8.370 nan 0.000 0.455 37 Y N 0.170 120.503 120.300 0.055 0.000 2.337 37 Y HA 0.026 4.585 4.550 0.015 0.000 0.293 37 Y C 2.599 178.558 175.900 0.098 0.000 1.123 37 Y CA 0.556 58.700 58.100 0.072 0.000 1.201 37 Y CB -0.205 38.292 38.460 0.060 0.000 1.011 37 Y HN -0.120 nan 8.280 nan 0.000 0.545 38 S N 0.182 115.999 115.700 0.195 0.000 2.356 38 S HA -0.158 4.323 4.470 0.018 0.000 0.223 38 S C 2.102 176.759 174.600 0.095 0.000 1.032 38 S CA 1.157 59.433 58.200 0.127 0.000 1.005 38 S CB -0.595 62.653 63.200 0.081 0.000 0.867 38 S HN 0.341 nan 8.310 nan 0.000 0.449 39 L N 1.154 122.416 121.223 0.066 0.000 2.042 39 L HA -0.177 4.174 4.340 0.018 0.000 0.210 39 L C 2.791 179.704 176.870 0.072 0.000 1.076 39 L CA 1.236 56.100 54.840 0.040 0.000 0.749 39 L CB -0.703 41.364 42.059 0.013 0.000 0.893 39 L HN 0.333 nan 8.230 nan 0.000 0.432 40 A N -0.113 122.772 122.820 0.108 0.000 1.908 40 A HA -0.221 4.110 4.320 0.018 0.000 0.218 40 A C 2.485 180.277 177.584 0.347 0.000 1.181 40 A CA 1.981 54.132 52.037 0.189 0.000 0.627 40 A CB -0.683 18.405 19.000 0.148 0.000 0.818 40 A HN 0.441 nan 8.150 nan 0.000 0.445 41 A N -0.402 122.609 122.820 0.319 0.000 1.854 41 A HA 0.271 4.601 4.320 0.018 0.000 0.214 41 A C 2.534 180.094 177.584 -0.040 0.000 1.192 41 A CA 1.906 54.004 52.037 0.102 0.000 0.611 41 A CB -1.082 17.956 19.000 0.065 0.000 0.832 41 A HN 1.032 nan 8.150 nan 0.000 0.442 42 A N -0.182 122.637 122.820 -0.001 0.000 1.877 42 A HA -0.039 4.291 4.320 0.018 0.000 0.216 42 A C 2.172 179.750 177.584 -0.010 0.000 1.186 42 A CA 1.487 53.506 52.037 -0.030 0.000 0.620 42 A CB -0.683 18.305 19.000 -0.021 0.000 0.822 42 A HN 0.457 nan 8.150 nan 0.000 0.443 43 L N -0.664 120.569 121.223 0.017 0.000 2.083 43 L HA -0.175 4.175 4.340 0.018 0.000 0.209 43 L C 2.768 179.663 176.870 0.042 0.000 1.083 43 L CA 1.771 56.633 54.840 0.037 0.000 0.752 43 L CB -0.791 41.289 42.059 0.035 0.000 0.899 43 L HN 0.378 nan 8.230 nan 0.000 0.433 44 T N -0.150 114.416 114.554 0.019 0.000 2.770 44 T HA -0.149 4.211 4.350 0.018 0.000 0.263 44 T C 1.788 176.411 174.700 -0.127 0.000 1.039 44 T CA 1.007 63.091 62.100 -0.025 0.000 1.142 44 T CB -0.187 68.670 68.868 -0.018 0.000 0.868 44 T HN 0.074 nan 8.240 nan 0.000 0.435 45 L N 0.833 121.913 121.223 -0.239 0.000 1.994 45 L HA -0.048 4.302 4.340 0.018 0.000 0.208 45 L C 2.320 178.973 176.870 -0.361 0.000 1.071 45 L CA 2.021 56.578 54.840 -0.472 0.000 0.745 45 L CB -0.977 40.736 42.059 -0.576 0.000 0.892 45 L HN 0.351 nan 8.230 nan 0.000 0.431 46 H N -1.015 117.938 119.070 -0.195 0.000 2.352 46 H HA -0.105 4.460 4.556 0.016 0.000 0.299 46 H C 2.020 177.366 175.328 0.029 0.000 1.097 46 H CA 2.026 58.064 56.048 -0.016 0.000 1.311 46 H CB -0.499 29.262 29.762 -0.002 0.000 1.377 46 H HN 0.410 nan 8.280 nan 0.000 0.504 47 G N -1.395 107.446 108.800 0.068 0.000 2.402 47 G HA2 -0.327 3.644 3.960 0.018 0.000 0.216 47 G HA3 -0.327 3.644 3.960 0.018 0.000 0.216 47 G C 1.612 176.529 174.900 0.029 0.000 1.162 47 G CA 1.019 46.140 45.100 0.034 0.000 0.777 47 G HN 0.556 nan 8.290 nan 0.000 0.539 48 H N -0.606 118.409 119.070 -0.093 0.000 2.321 48 H HA -0.088 4.469 4.556 0.003 0.000 0.300 48 H C 2.230 177.615 175.328 0.095 0.000 1.087 48 H CA 1.858 57.868 56.048 -0.063 0.000 1.319 48 H CB -0.249 29.392 29.762 -0.201 0.000 1.379 48 H HN 0.365 nan 8.280 nan 0.000 0.501 49 W N 0.647 121.905 121.300 -0.070 0.000 2.363 49 W HA 0.048 4.723 4.660 0.025 0.000 0.296 49 W C 2.739 179.175 176.519 -0.138 0.000 1.212 49 W CA 1.305 58.592 57.345 -0.097 0.000 1.260 49 W CB -1.234 28.208 29.460 -0.030 0.000 1.131 49 W HN 0.417 nan 8.180 nan 0.000 0.530 50 G N 0.410 109.233 108.800 0.039 0.000 2.421 50 G HA2 -0.212 3.759 3.960 0.018 0.000 0.216 50 G HA3 -0.212 3.759 3.960 0.018 0.000 0.216 50 G C 1.633 176.515 174.900 -0.030 0.000 1.171 50 G CA 0.870 45.934 45.100 -0.058 0.000 0.775 50 G HN 0.176 nan 8.290 nan 0.000 0.543 51 L N 0.913 122.122 121.223 -0.024 0.000 2.201 51 L HA 0.049 4.400 4.340 0.018 0.000 0.212 51 L C 3.115 179.960 176.870 -0.042 0.000 1.105 51 L CA 0.689 55.520 54.840 -0.015 0.000 0.775 51 L CB -0.544 41.519 42.059 0.005 0.000 0.913 51 L HN 0.331 nan 8.230 nan 0.000 0.440 52 G N -0.811 107.944 108.800 -0.074 0.000 2.418 52 G HA2 -0.232 3.739 3.960 0.018 0.000 0.217 52 G HA3 -0.232 3.739 3.960 0.018 0.000 0.217 52 G C 1.530 176.390 174.900 -0.067 0.000 1.158 52 G CA 0.216 45.264 45.100 -0.087 0.000 0.771 52 G HN 0.263 nan 8.290 nan 0.000 0.545 53 Q N 0.116 119.887 119.800 -0.048 0.000 2.167 53 Q HA -0.001 4.349 4.340 0.018 0.000 0.202 53 Q C 2.928 178.849 176.000 -0.131 0.000 0.970 53 Q CA 0.722 56.481 55.803 -0.073 0.000 0.855 53 Q CB -0.499 28.211 28.738 -0.046 0.000 0.911 53 Q HN 0.421 nan 8.270 nan 0.000 0.438 54 V N 1.054 120.906 119.914 -0.104 0.000 2.427 54 V HA -0.215 3.915 4.120 0.018 0.000 0.248 54 V C 2.267 178.272 176.094 -0.148 0.000 1.051 54 V CA 1.214 63.434 62.300 -0.134 0.000 1.048 54 V CB -0.419 31.412 31.823 0.014 0.000 0.666 54 V HN 0.258 nan 8.190 nan 0.000 0.456 55 I N -0.098 120.423 120.570 -0.083 0.000 2.202 55 I HA -0.218 3.963 4.170 0.018 0.000 0.242 55 I C 2.517 178.547 176.117 -0.144 0.000 1.091 55 I CA 1.782 63.039 61.300 -0.071 0.000 1.368 55 I CB -0.563 37.409 38.000 -0.046 0.000 1.058 55 I HN 0.303 nan 8.210 nan 0.000 0.410 56 T N 0.050 114.514 114.554 -0.150 0.000 2.759 56 T HA -0.177 4.183 4.350 0.018 0.000 0.269 56 T C 1.436 176.013 174.700 -0.205 0.000 1.042 56 T CA 1.468 63.475 62.100 -0.156 0.000 1.140 56 T CB -0.273 68.524 68.868 -0.118 0.000 0.864 56 T HN 0.295 nan 8.240 nan 0.000 0.455 57 D N 0.108 120.329 120.400 -0.298 0.000 2.103 57 D HA -0.018 4.633 4.640 0.018 0.000 0.199 57 D C 1.498 177.615 176.300 -0.306 0.000 0.978 57 D CA 1.158 54.924 54.000 -0.389 0.000 0.829 57 D CB -0.142 40.182 40.800 -0.794 0.000 0.981 57 D HN 0.465 nan 8.370 nan 0.000 0.464 58 Y N -0.168 120.059 120.300 -0.122 0.000 2.481 58 Y HA 0.240 4.797 4.550 0.013 0.000 0.258 58 Y C 0.689 176.391 175.900 -0.330 0.000 1.103 58 Y CA -0.360 57.668 58.100 -0.120 0.000 1.287 58 Y CB 0.132 38.574 38.460 -0.030 0.000 1.108 58 Y HN -0.289 nan 8.280 nan 0.000 0.529 59 V N 1.708 121.432 119.914 -0.315 0.000 2.407 59 V HA 0.303 4.434 4.120 0.018 0.000 0.278 59 V C -0.789 174.959 176.094 -0.576 0.000 1.037 59 V CA -0.711 61.414 62.300 -0.292 0.000 0.900 59 V CB 0.659 32.411 31.823 -0.118 0.000 0.983 59 V HN 0.236 nan 8.190 nan 0.000 0.459 60 H N 1.343 120.438 119.070 0.041 0.000 2.865 60 H HA 0.828 5.397 4.556 0.021 0.000 0.372 60 H C 0.252 175.591 175.328 0.019 0.000 1.173 60 H CA -0.185 55.878 56.048 0.025 0.000 1.147 60 H CB 2.037 31.815 29.762 0.026 0.000 1.805 60 H HN 1.087 nan 8.280 nan 0.000 0.553 61 G N 1.346 110.226 108.800 0.134 0.000 3.355 61 G HA2 -0.168 3.802 3.960 0.018 0.000 0.686 61 G HA3 -0.168 3.802 3.960 0.018 0.000 0.686 61 G C 0.050 174.976 174.900 0.042 0.000 1.097 61 G CA -0.243 44.901 45.100 0.074 0.000 0.881 61 G HN 0.671 nan 8.290 nan 0.000 0.550 62 D N 1.148 121.567 120.400 0.031 0.000 2.149 62 D HA -0.141 4.510 4.640 0.018 0.000 0.194 62 D C 2.446 178.753 176.300 0.012 0.000 1.001 62 D CA 2.136 56.146 54.000 0.017 0.000 0.849 62 D CB 0.076 40.884 40.800 0.012 0.000 0.939 62 D HN 0.520 nan 8.370 nan 0.000 0.449 63 T N 0.902 115.464 114.554 0.014 0.000 2.732 63 T HA -0.060 4.301 4.350 0.018 0.000 0.261 63 T C -0.850 173.858 174.700 0.012 0.000 1.040 63 T CA 1.069 63.176 62.100 0.012 0.000 1.145 63 T CB -0.920 67.955 68.868 0.013 0.000 0.866 63 T HN 0.090 nan 8.240 nan 0.000 0.427 64 P HA -0.038 nan 4.420 nan 0.000 0.216 64 P C 1.362 178.665 177.300 0.005 0.000 1.150 64 P CA 1.042 64.151 63.100 0.015 0.000 0.843 64 P CB -0.175 31.539 31.700 0.023 0.000 0.787 65 I N -0.850 119.719 120.570 -0.002 0.000 2.252 65 I HA -0.243 3.937 4.170 0.018 0.000 0.245 65 I C 2.194 178.308 176.117 -0.006 0.000 1.102 65 I CA 1.564 62.854 61.300 -0.016 0.000 1.385 65 I CB -0.499 37.487 38.000 -0.023 0.000 1.064 65 I HN -0.057 nan 8.210 nan 0.000 0.414 66 K N 0.401 120.800 120.400 -0.001 0.000 2.057 66 K HA -0.118 4.213 4.320 0.018 0.000 0.207 66 K C 2.084 178.690 176.600 0.010 0.000 1.049 66 K CA 1.190 57.478 56.287 0.000 0.000 0.931 66 K CB -0.241 32.258 32.500 -0.002 0.000 0.714 66 K HN 0.124 nan 8.250 nan 0.000 0.440 67 V N 1.553 121.475 119.914 0.013 0.000 2.287 67 V HA -0.289 3.842 4.120 0.018 0.000 0.248 67 V C 2.389 178.502 176.094 0.030 0.000 1.053 67 V CA 2.142 64.455 62.300 0.021 0.000 1.027 67 V CB -0.757 31.078 31.823 0.019 0.000 0.646 67 V HN 0.382 nan 8.190 nan 0.000 0.447 68 A N 0.273 123.108 122.820 0.025 0.000 1.908 68 A HA -0.281 4.050 4.320 0.018 0.000 0.218 68 A C 1.999 179.611 177.584 0.048 0.000 1.181 68 A CA 2.457 54.512 52.037 0.031 0.000 0.627 68 A CB -0.844 18.165 19.000 0.015 0.000 0.818 68 A HN 0.679 nan 8.150 nan 0.000 0.445 69 N N -1.076 117.650 118.700 0.042 0.000 2.331 69 N HA -0.053 4.698 4.740 0.018 0.000 0.180 69 N C 1.566 177.146 175.510 0.118 0.000 1.019 69 N CA 1.489 54.582 53.050 0.072 0.000 0.881 69 N CB -0.154 38.358 38.487 0.040 0.000 0.972 69 N HN 0.444 nan 8.380 nan 0.000 0.435 70 T N -0.646 113.956 114.554 0.081 0.000 2.737 70 T HA -0.055 4.306 4.350 0.018 0.000 0.265 70 T C 2.018 176.805 174.700 0.146 0.000 1.038 70 T CA 1.302 63.460 62.100 0.096 0.000 1.144 70 T CB -0.725 68.173 68.868 0.051 0.000 0.866 70 T HN 0.389 nan 8.240 nan 0.000 0.434 71 G N 1.774 110.638 108.800 0.107 0.000 2.459 71 G HA2 -0.191 3.780 3.960 0.018 0.000 0.217 71 G HA3 -0.191 3.780 3.960 0.018 0.000 0.217 71 G C 1.540 176.517 174.900 0.130 0.000 1.183 71 G CA 1.010 46.170 45.100 0.100 0.000 0.776 71 G HN 0.413 nan 8.290 nan 0.000 0.552 72 L N -0.537 120.777 121.223 0.152 0.000 2.013 72 L HA -0.125 4.226 4.340 0.018 0.000 0.212 72 L C 2.528 179.557 176.870 0.264 0.000 1.073 72 L CA 2.075 57.029 54.840 0.191 0.000 0.753 72 L CB -0.854 41.315 42.059 0.182 0.000 0.890 72 L HN 0.318 nan 8.230 nan 0.000 0.432 73 Y N -0.889 119.521 120.300 0.183 0.000 2.207 73 Y HA -0.255 4.312 4.550 0.028 0.000 0.287 73 Y C 2.356 178.264 175.900 0.014 0.000 1.156 73 Y CA 2.009 60.160 58.100 0.085 0.000 1.182 73 Y CB -0.304 38.200 38.460 0.074 0.000 0.979 73 Y HN 0.075 nan 8.280 nan 0.000 0.521 74 V N -0.495 119.500 119.914 0.136 0.000 2.358 74 V HA -0.258 3.872 4.120 0.018 0.000 0.246 74 V C 2.251 178.343 176.094 -0.004 0.000 1.047 74 V CA 1.619 63.953 62.300 0.056 0.000 1.035 74 V CB -0.755 31.118 31.823 0.083 0.000 0.658 74 V HN 0.419 nan 8.190 nan 0.000 0.452 75 L N 0.032 121.268 121.223 0.023 0.000 2.056 75 L HA -0.100 4.250 4.340 0.018 0.000 0.207 75 L C 2.502 179.361 176.870 -0.018 0.000 1.078 75 L CA 2.105 56.954 54.840 0.015 0.000 0.749 75 L CB -0.765 41.321 42.059 0.045 0.000 0.901 75 L HN 0.263 nan 8.230 nan 0.000 0.433 76 S N -0.110 115.555 115.700 -0.059 0.000 2.368 76 S HA -0.160 4.320 4.470 0.018 0.000 0.225 76 S C 2.086 176.594 174.600 -0.152 0.000 1.030 76 S CA 1.124 59.244 58.200 -0.133 0.000 0.999 76 S CB -0.630 62.376 63.200 -0.324 0.000 0.844 76 S HN 0.683 nan 8.310 nan 0.000 0.459 77 A N 1.750 124.434 122.820 -0.228 0.000 1.845 77 A HA -0.069 4.262 4.320 0.018 0.000 0.215 77 A C 2.076 179.648 177.584 -0.020 0.000 1.195 77 A CA 1.386 53.333 52.037 -0.149 0.000 0.616 77 A CB -0.858 18.028 19.000 -0.190 0.000 0.832 77 A HN 0.472 nan 8.150 nan 0.000 0.443 78 I N -0.282 120.271 120.570 -0.030 0.000 2.194 78 I HA -0.270 3.911 4.170 0.018 0.000 0.246 78 I C 2.597 178.714 176.117 0.001 0.000 1.093 78 I CA 1.855 63.147 61.300 -0.014 0.000 1.355 78 I CB -0.804 37.186 38.000 -0.016 0.000 1.046 78 I HN 0.291 nan 8.210 nan 0.000 0.413 79 T N 0.882 115.444 114.554 0.014 0.000 2.708 79 T HA -0.207 4.154 4.350 0.018 0.000 0.266 79 T C 1.698 176.444 174.700 0.078 0.000 1.037 79 T CA 1.481 63.601 62.100 0.033 0.000 1.146 79 T CB -0.465 68.423 68.868 0.033 0.000 0.865 79 T HN 0.260 nan 8.240 nan 0.000 0.435 80 F N 2.123 122.039 119.950 -0.057 0.000 2.171 80 F HA -0.128 4.400 4.527 0.001 0.000 0.300 80 F C 2.409 178.217 175.800 0.014 0.000 1.090 80 F CA 1.208 59.187 58.000 -0.034 0.000 1.293 80 F CB -0.969 37.985 39.000 -0.076 0.000 1.013 80 F HN 0.072 nan 8.300 nan 0.000 0.486 81 T N -0.185 114.333 114.554 -0.059 0.000 2.708 81 T HA -0.117 4.243 4.350 0.018 0.000 0.266 81 T C 2.205 176.873 174.700 -0.054 0.000 1.037 81 T CA 1.517 63.551 62.100 -0.110 0.000 1.146 81 T CB -1.222 67.629 68.868 -0.028 0.000 0.865 81 T HN 0.438 nan 8.240 nan 0.000 0.435 82 G N 1.418 110.207 108.800 -0.019 0.000 2.440 82 G HA2 -0.146 3.824 3.960 0.018 0.000 0.218 82 G HA3 -0.146 3.824 3.960 0.018 0.000 0.218 82 G C 1.508 176.483 174.900 0.125 0.000 1.154 82 G CA 0.546 45.672 45.100 0.044 0.000 0.767 82 G HN 0.439 nan 8.290 nan 0.000 0.552 83 L N -0.080 121.153 121.223 0.018 0.000 2.046 83 L HA -0.108 4.243 4.340 0.018 0.000 0.208 83 L C 3.048 179.931 176.870 0.021 0.000 1.077 83 L CA 0.786 55.636 54.840 0.018 0.000 0.747 83 L CB -0.588 41.454 42.059 -0.028 0.000 0.896 83 L HN 0.261 nan 8.230 nan 0.000 0.432 84 C N -1.250 117.981 119.300 -0.114 0.000 2.446 84 C HA -0.210 4.261 4.460 0.018 0.000 0.277 84 C C 2.756 177.830 174.990 0.140 0.000 1.275 84 C CA 0.392 59.388 59.018 -0.037 0.000 1.727 84 C CB -0.740 26.841 27.740 -0.265 0.000 2.010 84 C HN 0.528 nan 8.230 nan 0.000 0.486 85 Y N 0.543 120.874 120.300 0.051 0.000 2.128 85 Y HA -0.260 4.305 4.550 0.026 0.000 0.284 85 Y C 2.247 178.295 175.900 0.246 0.000 1.154 85 Y CA 2.083 60.293 58.100 0.182 0.000 1.149 85 Y CB -0.733 37.838 38.460 0.185 0.000 0.976 85 Y HN 0.340 nan 8.280 nan 0.000 0.505 86 F N 1.167 121.227 119.950 0.182 0.000 2.171 86 F HA -0.227 4.314 4.527 0.024 0.000 0.300 86 F C 2.035 177.798 175.800 -0.061 0.000 1.090 86 F CA 1.945 59.980 58.000 0.059 0.000 1.293 86 F CB -0.507 38.538 39.000 0.076 0.000 1.013 86 F HN 0.076 nan 8.300 nan 0.000 0.486 87 N N -0.869 117.841 118.700 0.017 0.000 2.244 87 N HA -0.201 4.550 4.740 0.018 0.000 0.183 87 N C 1.619 177.028 175.510 -0.169 0.000 1.016 87 N CA 1.238 54.159 53.050 -0.216 0.000 0.866 87 N CB -0.590 37.518 38.487 -0.632 0.000 0.980 87 N HN 0.425 nan 8.380 nan 0.000 0.430 88 Y N -0.049 120.112 120.300 -0.231 0.000 2.177 88 Y HA -0.069 4.491 4.550 0.017 0.000 0.291 88 Y C 1.309 176.889 175.900 -0.534 0.000 1.117 88 Y CA 1.320 59.204 58.100 -0.360 0.000 1.114 88 Y CB -0.315 37.838 38.460 -0.512 0.000 1.017 88 Y HN -0.066 nan 8.280 nan 0.000 0.505 89 Y N -0.057 120.074 120.300 -0.282 0.000 2.466 89 Y HA 0.125 4.683 4.550 0.014 0.000 0.272 89 Y C 0.791 176.446 175.900 -0.408 0.000 1.169 89 Y CA 0.191 58.054 58.100 -0.395 0.000 1.285 89 Y CB 0.059 38.206 38.460 -0.523 0.000 1.078 89 Y HN 0.076 nan 8.280 nan 0.000 0.523 90 D N -1.551 118.608 120.400 -0.401 0.000 2.758 90 D HA 0.162 4.813 4.640 0.018 0.000 0.262 90 D C 1.362 177.321 176.300 -0.568 0.000 1.113 90 D CA 0.175 53.855 54.000 -0.534 0.000 1.114 90 D CB 1.799 42.065 40.800 -0.890 0.000 1.363 90 D HN -0.120 nan 8.370 nan 0.000 0.617 91 V N -1.504 118.070 119.914 -0.566 0.000 2.720 91 V HA 0.264 4.394 4.120 0.018 0.000 0.256 91 V C 1.104 177.022 176.094 -0.294 0.000 1.082 91 V CA 1.258 63.356 62.300 -0.336 0.000 1.101 91 V CB -1.441 30.281 31.823 -0.167 0.000 0.693 91 V HN 0.851 nan 8.190 nan 0.000 0.479 92 G N -0.629 107.890 108.800 -0.467 0.000 2.692 92 G HA2 -0.151 3.820 3.960 0.018 0.000 0.686 92 G HA3 -0.151 3.820 3.960 0.018 0.000 0.686 92 G C -0.073 174.989 174.900 0.270 0.000 1.243 92 G CA -0.253 44.785 45.100 -0.104 0.000 0.782 92 G HN 0.283 nan 8.290 nan 0.000 0.625 93 I N 0.270 120.995 120.570 0.259 0.000 2.118 93 I HA -0.315 3.865 4.170 0.018 0.000 0.241 93 I C 3.155 179.331 176.117 0.099 0.000 1.070 93 I CA 2.403 63.806 61.300 0.172 0.000 1.327 93 I CB -0.684 37.339 38.000 0.038 0.000 1.034 93 I HN 0.703 nan 8.210 nan 0.000 0.405 94 C N 0.490 119.818 119.300 0.047 0.000 2.413 94 C HA -0.203 4.268 4.460 0.018 0.000 0.276 94 C C 2.864 177.880 174.990 0.043 0.000 1.236 94 C CA 1.091 60.126 59.018 0.029 0.000 1.735 94 C CB -0.931 26.815 27.740 0.010 0.000 2.031 94 C HN 0.427 nan 8.230 nan 0.000 0.474 95 K N 1.514 121.942 120.400 0.045 0.000 2.097 95 K HA 0.006 4.336 4.320 0.018 0.000 0.205 95 K C 2.042 178.700 176.600 0.096 0.000 1.050 95 K CA 1.683 57.998 56.287 0.046 0.000 0.938 95 K CB -0.590 31.914 32.500 0.007 0.000 0.718 95 K HN 0.387 nan 8.250 nan 0.000 0.442 96 A N -0.038 122.884 122.820 0.169 0.000 1.933 96 A HA -0.106 4.224 4.320 0.018 0.000 0.218 96 A C 2.262 179.940 177.584 0.158 0.000 1.175 96 A CA 1.826 53.998 52.037 0.226 0.000 0.628 96 A CB -0.681 18.551 19.000 0.386 0.000 0.814 96 A HN 0.117 nan 8.150 nan 0.000 0.444 97 V N -0.298 119.686 119.914 0.117 0.000 2.358 97 V HA -0.200 3.930 4.120 0.018 0.000 0.246 97 V C 3.033 179.223 176.094 0.159 0.000 1.047 97 V CA 1.800 64.162 62.300 0.104 0.000 1.035 97 V CB -1.211 30.615 31.823 0.006 0.000 0.658 97 V HN 0.608 nan 8.190 nan 0.000 0.452 98 A N -0.502 122.390 122.820 0.120 0.000 1.877 98 A HA -0.230 4.101 4.320 0.018 0.000 0.216 98 A C 2.265 179.953 177.584 0.175 0.000 1.186 98 A CA 2.183 54.306 52.037 0.143 0.000 0.620 98 A CB -0.484 18.563 19.000 0.079 0.000 0.822 98 A HN 0.472 nan 8.150 nan 0.000 0.443 99 M N -1.329 118.352 119.600 0.136 0.000 2.117 99 M HA -0.139 4.351 4.480 0.018 0.000 0.262 99 M C 2.221 178.601 176.300 0.134 0.000 1.065 99 M CA 1.596 56.965 55.300 0.115 0.000 1.114 99 M CB -0.405 32.253 32.600 0.097 0.000 1.361 99 M HN 0.476 nan 8.290 nan 0.000 0.408 100 L N -0.473 120.860 121.223 0.182 0.000 2.083 100 L HA -0.184 4.166 4.340 0.018 0.000 0.209 100 L C 1.897 178.881 176.870 0.189 0.000 1.083 100 L CA 1.794 56.747 54.840 0.188 0.000 0.752 100 L CB -0.557 41.658 42.059 0.260 0.000 0.899 100 L HN 0.416 nan 8.230 nan 0.000 0.433 101 W N -0.474 120.839 121.300 0.022 0.000 3.077 101 W HA -0.004 4.665 4.660 0.015 0.000 0.245 101 W C 2.093 178.623 176.519 0.018 0.000 1.316 101 W CA 0.766 58.123 57.345 0.020 0.000 1.537 101 W CB 0.064 29.540 29.460 0.027 0.000 1.131 101 W HN 0.512 nan 8.180 nan 0.000 0.695 102 S N -0.824 114.933 115.700 0.096 0.000 2.575 102 S HA 0.095 4.576 4.470 0.018 0.000 0.215 102 S C 0.711 175.295 174.600 -0.025 0.000 0.966 102 S CA -0.172 58.052 58.200 0.040 0.000 0.911 102 S CB -0.247 62.988 63.200 0.058 0.000 0.780 102 S HN -0.009 nan 8.310 nan 0.000 0.514 103 I N 0.000 120.529 120.570 -0.069 0.000 2.984 103 I HA 0.000 4.181 4.170 0.018 0.000 0.288 103 I CA 0.000 61.248 61.300 -0.086 0.000 1.566 103 I CB 0.000 37.942 38.000 -0.097 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494