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_Q 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 0.000 174.597 174.600 -0.005 0.000 1.055 3 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 3 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 4 K N 1.374 121.775 120.400 0.001 0.000 2.514 4 K HA 0.541 4.861 4.320 0.001 0.000 0.207 4 K C 1.619 178.226 176.600 0.013 0.000 1.035 4 K CA 0.394 56.682 56.287 0.003 0.000 1.113 4 K CB 0.726 33.230 32.500 0.007 0.000 0.846 4 K HN 0.385 nan 8.250 nan 0.000 0.491 5 A N 1.465 124.290 122.820 0.009 0.000 1.948 5 A HA -0.205 4.116 4.320 0.001 0.000 0.220 5 A C 2.323 179.921 177.584 0.024 0.000 1.177 5 A CA 2.169 54.216 52.037 0.016 0.000 0.636 5 A CB -0.366 18.634 19.000 0.000 0.000 0.815 5 A HN 0.378 nan 8.150 nan 0.000 0.449 6 A N 0.272 123.095 122.820 0.006 0.000 1.858 6 A HA -0.094 4.227 4.320 0.001 0.000 0.216 6 A C 2.537 180.161 177.584 0.067 0.000 1.190 6 A CA 2.460 54.505 52.037 0.014 0.000 0.617 6 A CB -1.074 17.913 19.000 -0.021 0.000 0.827 6 A HN 0.991 nan 8.150 nan 0.000 0.443 7 S N -0.061 115.662 115.700 0.038 0.000 2.402 7 S HA -0.061 4.409 4.470 0.001 0.000 0.229 7 S C 1.887 176.576 174.600 0.147 0.000 1.021 7 S CA 1.320 59.562 58.200 0.071 0.000 0.974 7 S CB -0.692 62.510 63.200 0.002 0.000 0.800 7 S HN 0.399 nan 8.310 nan 0.000 0.484 8 L N 0.774 122.052 121.223 0.091 0.000 2.017 8 L HA -0.145 4.196 4.340 0.001 0.000 0.208 8 L C 2.878 179.770 176.870 0.036 0.000 1.073 8 L CA 2.064 56.945 54.840 0.069 0.000 0.745 8 L CB -0.632 41.457 42.059 0.051 0.000 0.894 8 L HN 0.418 nan 8.230 nan 0.000 0.432 9 H N -1.445 117.582 119.070 -0.072 0.000 2.319 9 H HA -0.299 4.258 4.556 0.001 0.000 0.299 9 H C 1.941 177.130 175.328 -0.233 0.000 1.092 9 H CA 2.317 58.221 56.048 -0.240 0.000 1.302 9 H CB -0.319 29.288 29.762 -0.259 0.000 1.373 9 H HN 0.411 nan 8.280 nan 0.000 0.497 10 W N 1.126 122.329 121.300 -0.162 0.000 2.321 10 W HA -0.221 4.439 4.660 0.000 0.000 0.306 10 W C 2.302 178.708 176.519 -0.187 0.000 1.217 10 W CA 2.542 59.786 57.345 -0.168 0.000 1.257 10 W CB -0.592 28.825 29.460 -0.072 0.000 1.145 10 W HN 0.122 nan 8.180 nan 0.000 0.509 11 T N -0.103 114.500 114.554 0.082 0.000 2.746 11 T HA -0.207 4.143 4.350 0.001 0.000 0.267 11 T C 1.911 176.483 174.700 -0.212 0.000 1.039 11 T CA 1.912 63.975 62.100 -0.061 0.000 1.142 11 T CB -0.705 68.224 68.868 0.102 0.000 0.866 11 T HN 0.110 nan 8.240 nan 0.000 0.444 12 S N 1.330 116.889 115.700 -0.235 0.000 2.359 12 S HA -0.148 4.322 4.470 0.001 0.000 0.224 12 S C 2.080 176.563 174.600 -0.196 0.000 1.035 12 S CA 1.206 59.285 58.200 -0.202 0.000 1.018 12 S CB -0.331 62.692 63.200 -0.295 0.000 0.876 12 S HN 0.602 nan 8.310 nan 0.000 0.448 13 E N 0.494 120.390 120.200 -0.507 0.000 2.085 13 E HA -0.175 4.175 4.350 0.001 0.000 0.194 13 E C 2.385 178.887 176.600 -0.163 0.000 0.994 13 E CA 1.020 57.246 56.400 -0.290 0.000 0.801 13 E CB -0.075 29.332 29.700 -0.489 0.000 0.743 13 E HN 0.208 nan 8.360 nan 0.000 0.453 14 R N 0.448 120.733 120.500 -0.357 0.000 2.073 14 R HA -0.028 4.312 4.340 0.001 0.000 0.229 14 R C 2.164 178.382 176.300 -0.136 0.000 1.120 14 R CA 1.280 57.198 56.100 -0.304 0.000 0.967 14 R CB -0.603 29.387 30.300 -0.516 0.000 0.862 14 R HN 0.162 nan 8.270 nan 0.000 0.436 15 A N 0.136 122.892 122.820 -0.107 0.000 1.865 15 A HA -0.168 4.152 4.320 0.001 0.000 0.217 15 A C 2.296 179.886 177.584 0.010 0.000 1.191 15 A CA 1.948 53.964 52.037 -0.035 0.000 0.623 15 A CB -0.969 18.024 19.000 -0.012 0.000 0.826 15 A HN 0.129 nan 8.150 nan 0.000 0.444 16 V N -0.084 119.877 119.914 0.077 0.000 2.392 16 V HA -0.245 3.875 4.120 0.001 0.000 0.249 16 V C 2.809 178.935 176.094 0.053 0.000 1.059 16 V CA 2.352 64.714 62.300 0.102 0.000 1.051 16 V CB -0.774 31.181 31.823 0.221 0.000 0.658 16 V HN 0.580 nan 8.190 nan 0.000 0.455 17 S N -0.140 115.604 115.700 0.075 0.000 2.368 17 S HA -0.174 4.297 4.470 0.001 0.000 0.225 17 S C 2.219 176.773 174.600 -0.077 0.000 1.030 17 S CA 1.406 59.594 58.200 -0.020 0.000 0.999 17 S CB -0.452 62.781 63.200 0.054 0.000 0.844 17 S HN 0.672 nan 8.310 nan 0.000 0.459 18 A N 1.507 124.299 122.820 -0.048 0.000 1.877 18 A HA -0.081 4.240 4.320 0.001 0.000 0.216 18 A C 2.122 179.679 177.584 -0.044 0.000 1.186 18 A CA 1.584 53.594 52.037 -0.046 0.000 0.620 18 A CB -0.910 18.067 19.000 -0.037 0.000 0.822 18 A HN 0.422 nan 8.150 nan 0.000 0.443 19 L N -0.077 121.125 121.223 -0.035 0.000 1.978 19 L HA -0.221 4.120 4.340 0.001 0.000 0.218 19 L C 2.388 179.230 176.870 -0.047 0.000 1.075 19 L CA 2.114 56.937 54.840 -0.029 0.000 0.767 19 L CB -0.563 41.486 42.059 -0.017 0.000 0.890 19 L HN 0.443 nan 8.230 nan 0.000 0.434 20 L N -1.322 119.851 121.223 -0.083 0.000 2.021 20 L HA -0.296 4.045 4.340 0.001 0.000 0.215 20 L C 2.589 179.406 176.870 -0.090 0.000 1.074 20 L CA 1.580 56.353 54.840 -0.113 0.000 0.760 20 L CB -0.709 41.211 42.059 -0.232 0.000 0.889 20 L HN 0.426 nan 8.230 nan 0.000 0.433 21 L N 0.243 121.413 121.223 -0.089 0.000 2.013 21 L HA -0.156 4.185 4.340 0.001 0.000 0.212 21 L C 2.397 179.244 176.870 -0.037 0.000 1.073 21 L CA 2.343 57.145 54.840 -0.064 0.000 0.753 21 L CB -1.240 40.786 42.059 -0.055 0.000 0.890 21 L HN 0.192 nan 8.230 nan 0.000 0.432 22 G N -1.097 107.688 108.800 -0.026 0.000 2.443 22 G HA2 -0.201 3.759 3.960 0.001 0.000 0.219 22 G HA3 -0.201 3.759 3.960 0.001 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 -0.005 0.000 0.775 22 G HN 0.433 nan 8.290 nan 0.000 0.547 23 L N 0.022 121.243 121.223 -0.003 0.000 2.275 23 L HA 0.072 4.412 4.340 0.001 0.000 0.215 23 L C 2.756 179.636 176.870 0.017 0.000 1.119 23 L CA 0.081 54.928 54.840 0.012 0.000 0.790 23 L CB -0.244 41.815 42.059 -0.000 0.000 0.919 23 L HN 0.216 nan 8.230 nan 0.000 0.443 24 L N 0.023 121.243 121.223 -0.005 0.000 1.976 24 L HA -0.168 4.173 4.340 0.001 0.000 0.209 24 L C 0.018 176.903 176.870 0.025 0.000 1.071 24 L CA 1.676 56.509 54.840 -0.012 0.000 0.746 24 L CB -1.947 40.085 42.059 -0.044 0.000 0.890 24 L HN 0.225 nan 8.230 nan 0.000 0.432 25 P HA -0.148 nan 4.420 nan 0.000 0.215 25 P C 1.472 178.865 177.300 0.154 0.000 1.153 25 P CA 1.693 64.841 63.100 0.080 0.000 0.853 25 P CB -0.030 31.708 31.700 0.063 0.000 0.788 26 A N 0.197 123.107 122.820 0.150 0.000 1.908 26 A HA -0.157 4.164 4.320 0.001 0.000 0.218 26 A C 2.334 180.039 177.584 0.201 0.000 1.181 26 A CA 2.190 54.366 52.037 0.231 0.000 0.627 26 A CB -1.650 17.438 19.000 0.146 0.000 0.818 26 A HN 0.202 nan 8.150 nan 0.000 0.445 27 A N -1.939 120.954 122.820 0.121 0.000 1.972 27 A HA -0.093 4.228 4.320 0.001 0.000 0.219 27 A C 2.115 179.748 177.584 0.081 0.000 1.169 27 A CA 1.669 53.756 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 0.731 nan 8.150 nan 0.000 0.446 28 Y N 0.039 120.316 120.300 -0.038 0.000 2.286 28 Y HA 0.077 4.628 4.550 0.001 0.000 0.293 28 Y C 1.814 177.634 175.900 -0.133 0.000 1.124 28 Y CA 1.412 59.465 58.100 -0.077 0.000 1.178 28 Y CB -0.021 38.392 38.460 -0.079 0.000 1.010 28 Y HN 0.183 nan 8.280 nan 0.000 0.536 29 L N -1.435 119.696 121.223 -0.154 0.000 2.307 29 L HA -0.023 4.317 4.340 0.001 0.000 0.211 29 L C -0.212 176.097 176.870 -0.935 0.000 1.099 29 L CA 0.657 55.149 54.840 -0.580 0.000 0.816 29 L CB -0.069 41.639 42.059 -0.586 0.000 0.952 29 L HN 0.139 nan 8.230 nan 0.000 0.455 30 Y N -1.173 119.099 120.300 -0.047 0.000 2.477 30 Y HA 0.369 4.919 4.550 0.001 0.000 0.340 30 Y C -2.330 173.550 175.900 -0.033 0.000 0.987 30 Y CA -2.598 55.478 58.100 -0.040 0.000 1.127 30 Y CB -0.360 38.090 38.460 -0.017 0.000 1.139 30 Y HN -0.057 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 0.790 63.898 63.100 0.013 0.000 0.795 31 P CB 0.783 32.462 31.700 -0.035 0.000 0.936 32 G N 0.010 108.821 108.800 0.018 0.000 2.355 32 G HA2 -0.035 3.925 3.960 0.001 0.000 0.619 32 G HA3 -0.035 3.925 3.960 0.001 0.000 0.619 32 G C -2.485 172.432 174.900 0.028 0.000 1.337 32 G CA -0.396 44.716 45.100 0.019 0.000 0.993 32 G HN 0.297 nan 8.290 nan 0.000 0.599 33 P HA -0.221 nan 4.420 nan 0.000 0.217 33 P C 2.113 179.557 177.300 0.238 0.000 1.162 33 P CA 3.243 66.437 63.100 0.157 0.000 0.901 33 P CB -0.238 31.588 31.700 0.209 0.000 0.793 34 A N -0.058 122.857 122.820 0.158 0.000 1.849 34 A HA -0.191 4.130 4.320 0.001 0.000 0.217 34 A C 2.621 180.279 177.584 0.124 0.000 1.202 34 A CA 2.812 54.930 52.037 0.135 0.000 0.629 34 A CB -1.737 17.303 19.000 0.067 0.000 0.834 34 A HN 0.108 nan 8.150 nan 0.000 0.447 35 V N 0.323 120.286 119.914 0.083 0.000 2.343 35 V HA -0.274 3.846 4.120 0.001 0.000 0.247 35 V C 2.166 178.282 176.094 0.038 0.000 1.051 35 V CA 2.514 64.852 62.300 0.063 0.000 1.036 35 V CB -1.100 30.763 31.823 0.066 0.000 0.654 35 V HN 0.592 nan 8.190 nan 0.000 0.451 36 D N -1.098 119.296 120.400 -0.010 0.000 2.123 36 D HA -0.199 4.442 4.640 0.001 0.000 0.196 36 D C 1.991 178.177 176.300 -0.190 0.000 0.992 36 D CA 1.588 55.511 54.000 -0.129 0.000 0.833 36 D CB -0.209 40.440 40.800 -0.251 0.000 0.954 36 D HN 0.564 nan 8.370 nan 0.000 0.455 37 Y N 0.150 120.483 120.300 0.055 0.000 2.365 37 Y HA 0.031 4.582 4.550 0.001 0.000 0.293 37 Y C 2.594 178.553 175.900 0.099 0.000 1.119 37 Y CA 0.544 58.689 58.100 0.074 0.000 1.203 37 Y CB -0.192 38.305 38.460 0.062 0.000 1.026 37 Y HN -0.119 nan 8.280 nan 0.000 0.549 38 S N 0.177 115.993 115.700 0.194 0.000 2.355 38 S HA -0.155 4.316 4.470 0.001 0.000 0.222 38 S C 2.103 176.759 174.600 0.093 0.000 1.031 38 S CA 1.144 59.419 58.200 0.126 0.000 0.993 38 S CB -0.596 62.652 63.200 0.080 0.000 0.859 38 S HN 0.338 nan 8.310 nan 0.000 0.453 39 L N 1.178 122.440 121.223 0.065 0.000 2.042 39 L HA -0.182 4.159 4.340 0.001 0.000 0.210 39 L C 2.797 179.710 176.870 0.071 0.000 1.076 39 L CA 1.250 56.113 54.840 0.039 0.000 0.749 39 L CB -0.714 41.352 42.059 0.013 0.000 0.893 39 L HN 0.333 nan 8.230 nan 0.000 0.432 40 A N -0.111 122.774 122.820 0.108 0.000 1.908 40 A HA -0.228 4.093 4.320 0.001 0.000 0.218 40 A C 2.483 180.275 177.584 0.346 0.000 1.181 40 A CA 2.013 54.164 52.037 0.190 0.000 0.627 40 A CB -0.694 18.396 19.000 0.150 0.000 0.818 40 A HN 0.444 nan 8.150 nan 0.000 0.445 41 A N -0.433 122.577 122.820 0.316 0.000 1.872 41 A HA 0.274 4.594 4.320 0.001 0.000 0.214 41 A C 2.533 180.091 177.584 -0.043 0.000 1.187 41 A CA 1.900 53.993 52.037 0.094 0.000 0.614 41 A CB -1.072 17.962 19.000 0.056 0.000 0.826 41 A HN 1.032 nan 8.150 nan 0.000 0.442 42 A N -0.180 122.638 122.820 -0.004 0.000 1.877 42 A HA -0.034 4.286 4.320 0.001 0.000 0.216 42 A C 2.172 179.748 177.584 -0.013 0.000 1.186 42 A CA 1.476 53.493 52.037 -0.032 0.000 0.620 42 A CB -0.679 18.307 19.000 -0.023 0.000 0.822 42 A HN 0.455 nan 8.150 nan 0.000 0.443 43 L N -0.650 120.582 121.223 0.015 0.000 2.083 43 L HA -0.177 4.163 4.340 0.001 0.000 0.209 43 L C 2.773 179.668 176.870 0.041 0.000 1.083 43 L CA 1.779 56.641 54.840 0.035 0.000 0.752 43 L CB -0.799 41.280 42.059 0.034 0.000 0.899 43 L HN 0.378 nan 8.230 nan 0.000 0.433 44 T N -0.135 114.430 114.554 0.017 0.000 2.770 44 T HA -0.154 4.196 4.350 0.001 0.000 0.263 44 T C 1.790 176.412 174.700 -0.130 0.000 1.039 44 T CA 1.032 63.116 62.100 -0.027 0.000 1.142 44 T CB -0.194 68.662 68.868 -0.019 0.000 0.868 44 T HN 0.077 nan 8.240 nan 0.000 0.435 45 L N 0.803 121.881 121.223 -0.242 0.000 1.994 45 L HA -0.046 4.294 4.340 0.001 0.000 0.208 45 L C 2.317 178.962 176.870 -0.374 0.000 1.071 45 L CA 2.012 56.565 54.840 -0.478 0.000 0.745 45 L CB -0.959 40.752 42.059 -0.580 0.000 0.892 45 L HN 0.351 nan 8.230 nan 0.000 0.431 46 H N -1.018 117.929 119.070 -0.204 0.000 2.352 46 H HA -0.098 4.458 4.556 0.000 0.000 0.299 46 H C 2.028 177.369 175.328 0.022 0.000 1.097 46 H CA 2.018 58.051 56.048 -0.025 0.000 1.311 46 H CB -0.512 29.246 29.762 -0.007 0.000 1.377 46 H HN 0.403 nan 8.280 nan 0.000 0.504 47 G N -1.306 107.531 108.800 0.062 0.000 2.402 47 G HA2 -0.339 3.621 3.960 0.001 0.000 0.216 47 G HA3 -0.339 3.621 3.960 0.001 0.000 0.216 47 G C 1.614 176.528 174.900 0.024 0.000 1.162 47 G CA 1.061 46.179 45.100 0.030 0.000 0.777 47 G HN 0.555 nan 8.290 nan 0.000 0.539 48 H N -0.563 118.448 119.070 -0.099 0.000 2.290 48 H HA -0.099 4.457 4.556 0.001 0.000 0.298 48 H C 2.246 177.626 175.328 0.086 0.000 1.087 48 H CA 1.937 57.943 56.048 -0.069 0.000 1.291 48 H CB -0.262 29.375 29.762 -0.208 0.000 1.369 48 H HN 0.375 nan 8.280 nan 0.000 0.492 49 W N 0.631 121.890 121.300 -0.069 0.000 2.363 49 W HA 0.042 4.702 4.660 0.000 0.000 0.296 49 W C 2.752 179.188 176.519 -0.139 0.000 1.212 49 W CA 1.303 58.589 57.345 -0.098 0.000 1.260 49 W CB -1.241 28.201 29.460 -0.030 0.000 1.131 49 W HN 0.416 nan 8.180 nan 0.000 0.530 50 G N 0.453 109.276 108.800 0.038 0.000 2.421 50 G HA2 -0.219 3.741 3.960 0.001 0.000 0.216 50 G HA3 -0.219 3.741 3.960 0.001 0.000 0.216 50 G C 1.638 176.520 174.900 -0.030 0.000 1.171 50 G CA 0.930 45.995 45.100 -0.058 0.000 0.775 50 G HN 0.177 nan 8.290 nan 0.000 0.543 51 L N 0.931 122.140 121.223 -0.025 0.000 2.201 51 L HA 0.033 4.374 4.340 0.001 0.000 0.212 51 L C 3.132 179.977 176.870 -0.042 0.000 1.105 51 L CA 0.724 55.555 54.840 -0.015 0.000 0.775 51 L CB -0.591 41.471 42.059 0.005 0.000 0.913 51 L HN 0.334 nan 8.230 nan 0.000 0.440 52 G N -0.798 107.957 108.800 -0.075 0.000 2.418 52 G HA2 -0.240 3.720 3.960 0.001 0.000 0.217 52 G HA3 -0.240 3.720 3.960 0.001 0.000 0.217 52 G C 1.529 176.389 174.900 -0.066 0.000 1.158 52 G CA 0.246 45.293 45.100 -0.087 0.000 0.771 52 G HN 0.268 nan 8.290 nan 0.000 0.545 53 Q N 0.096 119.867 119.800 -0.047 0.000 2.167 53 Q HA -0.002 4.338 4.340 0.001 0.000 0.202 53 Q C 2.933 178.854 176.000 -0.132 0.000 0.970 53 Q CA 0.724 56.483 55.803 -0.072 0.000 0.855 53 Q CB -0.503 28.208 28.738 -0.045 0.000 0.911 53 Q HN 0.424 nan 8.270 nan 0.000 0.438 54 V N 1.037 120.888 119.914 -0.105 0.000 2.427 54 V HA -0.215 3.905 4.120 0.001 0.000 0.248 54 V C 2.265 178.269 176.094 -0.149 0.000 1.051 54 V CA 1.209 63.429 62.300 -0.134 0.000 1.048 54 V CB -0.418 31.414 31.823 0.014 0.000 0.666 54 V HN 0.259 nan 8.190 nan 0.000 0.456 55 I N -0.107 120.412 120.570 -0.084 0.000 2.202 55 I HA -0.217 3.953 4.170 0.001 0.000 0.242 55 I C 2.522 178.552 176.117 -0.145 0.000 1.091 55 I CA 1.781 63.038 61.300 -0.072 0.000 1.368 55 I CB -0.563 37.409 38.000 -0.047 0.000 1.058 55 I HN 0.303 nan 8.210 nan 0.000 0.410 56 T N 0.071 114.534 114.554 -0.152 0.000 2.759 56 T HA -0.179 4.171 4.350 0.001 0.000 0.269 56 T C 1.441 176.017 174.700 -0.207 0.000 1.042 56 T CA 1.490 63.496 62.100 -0.157 0.000 1.140 56 T CB -0.278 68.518 68.868 -0.119 0.000 0.864 56 T HN 0.295 nan 8.240 nan 0.000 0.455 57 D N 0.132 120.352 120.400 -0.300 0.000 2.103 57 D HA -0.023 4.617 4.640 0.001 0.000 0.199 57 D C 1.524 177.639 176.300 -0.309 0.000 0.978 57 D CA 1.177 54.942 54.000 -0.392 0.000 0.829 57 D CB -0.158 40.164 40.800 -0.796 0.000 0.981 57 D HN 0.467 nan 8.370 nan 0.000 0.464 58 Y N -0.149 120.079 120.300 -0.121 0.000 2.481 58 Y HA 0.237 4.787 4.550 0.001 0.000 0.258 58 Y C 0.696 176.399 175.900 -0.328 0.000 1.103 58 Y CA -0.360 57.669 58.100 -0.119 0.000 1.287 58 Y CB 0.105 38.548 38.460 -0.030 0.000 1.108 58 Y HN -0.287 nan 8.280 nan 0.000 0.529 59 V N 1.690 121.416 119.914 -0.314 0.000 2.407 59 V HA 0.298 4.419 4.120 0.001 0.000 0.278 59 V C -0.782 174.967 176.094 -0.575 0.000 1.037 59 V CA -0.710 61.415 62.300 -0.292 0.000 0.900 59 V CB 0.650 32.403 31.823 -0.118 0.000 0.983 59 V HN 0.237 nan 8.190 nan 0.000 0.459 60 H N 1.341 120.435 119.070 0.041 0.000 2.865 60 H HA 0.825 5.381 4.556 0.000 0.000 0.372 60 H C 0.251 175.591 175.328 0.019 0.000 1.173 60 H CA -0.178 55.886 56.048 0.025 0.000 1.147 60 H CB 2.046 31.824 29.762 0.026 0.000 1.805 60 H HN 1.088 nan 8.280 nan 0.000 0.553 61 G N 1.391 110.272 108.800 0.134 0.000 3.355 61 G HA2 -0.168 3.793 3.960 0.001 0.000 0.686 61 G HA3 -0.168 3.793 3.960 0.001 0.000 0.686 61 G C 0.054 174.979 174.900 0.043 0.000 1.097 61 G CA -0.248 44.897 45.100 0.074 0.000 0.881 61 G HN 0.671 nan 8.290 nan 0.000 0.550 62 D N 1.160 121.578 120.400 0.031 0.000 2.149 62 D HA -0.144 4.496 4.640 0.001 0.000 0.194 62 D C 2.445 178.752 176.300 0.012 0.000 1.001 62 D CA 2.146 56.156 54.000 0.017 0.000 0.849 62 D CB 0.072 40.879 40.800 0.012 0.000 0.939 62 D HN 0.522 nan 8.370 nan 0.000 0.449 63 T N 0.890 115.453 114.554 0.015 0.000 2.732 63 T HA -0.060 4.290 4.350 0.001 0.000 0.261 63 T C -0.849 173.859 174.700 0.013 0.000 1.040 63 T CA 1.078 63.185 62.100 0.012 0.000 1.145 63 T CB -0.925 67.951 68.868 0.013 0.000 0.866 63 T HN 0.090 nan 8.240 nan 0.000 0.427 64 P HA -0.036 nan 4.420 nan 0.000 0.216 64 P C 1.351 178.654 177.300 0.006 0.000 1.150 64 P CA 1.039 64.148 63.100 0.015 0.000 0.843 64 P CB -0.172 31.542 31.700 0.023 0.000 0.787 65 I N -0.879 119.690 120.570 -0.002 0.000 2.252 65 I HA -0.235 3.935 4.170 0.001 0.000 0.245 65 I C 2.189 178.303 176.117 -0.005 0.000 1.102 65 I CA 1.534 62.825 61.300 -0.015 0.000 1.385 65 I CB -0.483 37.503 38.000 -0.023 0.000 1.064 65 I HN -0.060 nan 8.210 nan 0.000 0.414 66 K N 0.408 120.808 120.400 -0.001 0.000 2.057 66 K HA -0.116 4.205 4.320 0.001 0.000 0.207 66 K C 2.084 178.691 176.600 0.010 0.000 1.049 66 K CA 1.183 57.471 56.287 0.001 0.000 0.931 66 K CB -0.234 32.265 32.500 -0.002 0.000 0.714 66 K HN 0.122 nan 8.250 nan 0.000 0.440 67 V N 1.568 121.490 119.914 0.013 0.000 2.255 67 V HA -0.290 3.831 4.120 0.001 0.000 0.247 67 V C 2.392 178.505 176.094 0.031 0.000 1.051 67 V CA 2.147 64.460 62.300 0.021 0.000 1.018 67 V CB -0.766 31.069 31.823 0.020 0.000 0.641 67 V HN 0.382 nan 8.190 nan 0.000 0.445 68 A N 0.262 123.097 122.820 0.025 0.000 1.908 68 A HA -0.282 4.038 4.320 0.001 0.000 0.218 68 A C 1.998 179.611 177.584 0.048 0.000 1.181 68 A CA 2.469 54.524 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 0.680 nan 8.150 nan 0.000 0.445 69 N N -1.107 117.619 118.700 0.043 0.000 2.331 69 N HA -0.050 4.691 4.740 0.001 0.000 0.180 69 N C 1.564 177.145 175.510 0.119 0.000 1.019 69 N CA 1.470 54.563 53.050 0.072 0.000 0.881 69 N CB -0.145 38.367 38.487 0.041 0.000 0.972 69 N HN 0.443 nan 8.380 nan 0.000 0.435 70 T N -0.659 113.944 114.554 0.082 0.000 2.737 70 T HA -0.055 4.296 4.350 0.001 0.000 0.265 70 T C 2.017 176.805 174.700 0.146 0.000 1.038 70 T CA 1.304 63.462 62.100 0.097 0.000 1.144 70 T CB -0.721 68.178 68.868 0.052 0.000 0.866 70 T HN 0.387 nan 8.240 nan 0.000 0.434 71 G N 1.757 110.622 108.800 0.107 0.000 2.446 71 G HA2 -0.188 3.772 3.960 0.001 0.000 0.217 71 G HA3 -0.188 3.772 3.960 0.001 0.000 0.217 71 G C 1.540 176.518 174.900 0.130 0.000 1.168 71 G CA 0.991 46.151 45.100 0.101 0.000 0.771 71 G HN 0.411 nan 8.290 nan 0.000 0.551 72 L N -0.533 120.781 121.223 0.153 0.000 2.013 72 L HA -0.121 4.219 4.340 0.001 0.000 0.212 72 L C 2.526 179.554 176.870 0.264 0.000 1.073 72 L CA 2.052 57.007 54.840 0.192 0.000 0.753 72 L CB -0.848 41.321 42.059 0.184 0.000 0.890 72 L HN 0.318 nan 8.230 nan 0.000 0.432 73 Y N -0.899 119.512 120.300 0.184 0.000 2.207 73 Y HA -0.254 4.296 4.550 0.001 0.000 0.287 73 Y C 2.355 178.264 175.900 0.015 0.000 1.156 73 Y CA 2.003 60.155 58.100 0.087 0.000 1.182 73 Y CB -0.298 38.208 38.460 0.075 0.000 0.979 73 Y HN 0.074 nan 8.280 nan 0.000 0.521 74 V N -0.491 119.504 119.914 0.135 0.000 2.358 74 V HA -0.257 3.863 4.120 0.001 0.000 0.246 74 V C 2.247 178.339 176.094 -0.004 0.000 1.047 74 V CA 1.622 63.956 62.300 0.056 0.000 1.035 74 V CB -0.743 31.131 31.823 0.084 0.000 0.658 74 V HN 0.421 nan 8.190 nan 0.000 0.452 75 L N 0.001 121.237 121.223 0.022 0.000 2.056 75 L HA -0.094 4.246 4.340 0.001 0.000 0.207 75 L C 2.493 179.352 176.870 -0.019 0.000 1.078 75 L CA 2.086 56.934 54.840 0.014 0.000 0.749 75 L CB -0.741 41.345 42.059 0.045 0.000 0.901 75 L HN 0.259 nan 8.230 nan 0.000 0.433 76 S N -0.113 115.551 115.700 -0.060 0.000 2.368 76 S HA -0.150 4.320 4.470 0.001 0.000 0.225 76 S C 2.085 176.593 174.600 -0.153 0.000 1.030 76 S CA 1.101 59.221 58.200 -0.133 0.000 0.999 76 S CB -0.612 62.393 63.200 -0.326 0.000 0.844 76 S HN 0.682 nan 8.310 nan 0.000 0.459 77 A N 1.765 124.448 122.820 -0.228 0.000 1.845 77 A HA -0.067 4.254 4.320 0.001 0.000 0.215 77 A C 2.073 179.644 177.584 -0.021 0.000 1.195 77 A CA 1.375 53.324 52.037 -0.148 0.000 0.616 77 A CB -0.857 18.031 19.000 -0.187 0.000 0.832 77 A HN 0.471 nan 8.150 nan 0.000 0.443 78 I N -0.276 120.276 120.570 -0.030 0.000 2.194 78 I HA -0.270 3.900 4.170 0.001 0.000 0.246 78 I C 2.597 178.714 176.117 -0.000 0.000 1.093 78 I CA 1.850 63.141 61.300 -0.015 0.000 1.355 78 I CB -0.797 37.193 38.000 -0.017 0.000 1.046 78 I HN 0.291 nan 8.210 nan 0.000 0.413 79 T N 0.885 115.447 114.554 0.013 0.000 2.674 79 T HA -0.207 4.143 4.350 0.001 0.000 0.265 79 T C 1.699 176.444 174.700 0.075 0.000 1.039 79 T CA 1.489 63.608 62.100 0.031 0.000 1.150 79 T CB -0.469 68.419 68.868 0.032 0.000 0.864 79 T HN 0.261 nan 8.240 nan 0.000 0.427 80 F N 2.129 122.045 119.950 -0.057 0.000 2.171 80 F HA -0.133 4.395 4.527 0.000 0.000 0.300 80 F C 2.413 178.222 175.800 0.014 0.000 1.090 80 F CA 1.231 59.210 58.000 -0.035 0.000 1.293 80 F CB -0.986 37.968 39.000 -0.077 0.000 1.013 80 F HN 0.073 nan 8.300 nan 0.000 0.486 81 T N -0.170 114.344 114.554 -0.067 0.000 2.708 81 T HA -0.123 4.227 4.350 0.001 0.000 0.266 81 T C 2.202 176.868 174.700 -0.057 0.000 1.037 81 T CA 1.540 63.571 62.100 -0.115 0.000 1.146 81 T CB -1.233 67.617 68.868 -0.031 0.000 0.865 81 T HN 0.441 nan 8.240 nan 0.000 0.435 82 G N 1.388 110.175 108.800 -0.022 0.000 2.440 82 G HA2 -0.145 3.816 3.960 0.001 0.000 0.218 82 G HA3 -0.145 3.816 3.960 0.001 0.000 0.218 82 G C 1.509 176.483 174.900 0.124 0.000 1.154 82 G CA 0.541 45.666 45.100 0.043 0.000 0.767 82 G HN 0.440 nan 8.290 nan 0.000 0.552 83 L N -0.090 121.142 121.223 0.016 0.000 2.046 83 L HA -0.103 4.237 4.340 0.001 0.000 0.208 83 L C 3.040 179.923 176.870 0.021 0.000 1.077 83 L CA 0.759 55.609 54.840 0.017 0.000 0.747 83 L CB -0.576 41.466 42.059 -0.028 0.000 0.896 83 L HN 0.260 nan 8.230 nan 0.000 0.432 84 C N -1.248 117.983 119.300 -0.115 0.000 2.446 84 C HA -0.208 4.252 4.460 0.001 0.000 0.277 84 C C 2.756 177.831 174.990 0.141 0.000 1.275 84 C CA 0.378 59.374 59.018 -0.036 0.000 1.727 84 C CB -0.730 26.851 27.740 -0.264 0.000 2.010 84 C HN 0.528 nan 8.230 nan 0.000 0.486 85 Y N 0.531 120.861 120.300 0.050 0.000 2.128 85 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 85 Y C 2.241 178.287 175.900 0.244 0.000 1.154 85 Y CA 2.083 60.292 58.100 0.181 0.000 1.149 85 Y CB -0.722 37.848 38.460 0.185 0.000 0.976 85 Y HN 0.341 nan 8.280 nan 0.000 0.505 86 F N 1.139 121.198 119.950 0.181 0.000 2.171 86 F HA -0.220 4.307 4.527 0.001 0.000 0.300 86 F C 2.030 177.794 175.800 -0.060 0.000 1.090 86 F CA 1.918 59.954 58.000 0.060 0.000 1.293 86 F CB -0.499 38.546 39.000 0.076 0.000 1.013 86 F HN 0.073 nan 8.300 nan 0.000 0.486 87 N N -0.873 117.837 118.700 0.016 0.000 2.244 87 N HA -0.198 4.542 4.740 0.001 0.000 0.183 87 N C 1.618 177.029 175.510 -0.166 0.000 1.016 87 N CA 1.219 54.142 53.050 -0.213 0.000 0.866 87 N CB -0.584 37.530 38.487 -0.622 0.000 0.980 87 N HN 0.422 nan 8.380 nan 0.000 0.430 88 Y N -0.040 120.123 120.300 -0.229 0.000 2.177 88 Y HA -0.070 4.480 4.550 0.001 0.000 0.291 88 Y C 1.306 176.887 175.900 -0.533 0.000 1.117 88 Y CA 1.327 59.211 58.100 -0.359 0.000 1.114 88 Y CB -0.313 37.839 38.460 -0.514 0.000 1.017 88 Y HN -0.066 nan 8.280 nan 0.000 0.505 89 Y N -0.063 120.067 120.300 -0.282 0.000 2.466 89 Y HA 0.126 4.677 4.550 0.000 0.000 0.272 89 Y C 0.786 176.440 175.900 -0.409 0.000 1.169 89 Y CA 0.181 58.043 58.100 -0.397 0.000 1.285 89 Y CB 0.062 38.207 38.460 -0.525 0.000 1.078 89 Y HN 0.073 nan 8.280 nan 0.000 0.523 90 D N -1.542 118.617 120.400 -0.402 0.000 2.758 90 D HA 0.162 4.803 4.640 0.001 0.000 0.262 90 D C 1.362 177.321 176.300 -0.569 0.000 1.113 90 D CA 0.168 53.847 54.000 -0.534 0.000 1.114 90 D CB 1.832 42.096 40.800 -0.893 0.000 1.363 90 D HN -0.118 nan 8.370 nan 0.000 0.617 91 V N -1.482 118.094 119.914 -0.564 0.000 2.720 91 V HA 0.252 4.373 4.120 0.001 0.000 0.256 91 V C 1.100 177.017 176.094 -0.296 0.000 1.082 91 V CA 1.260 63.358 62.300 -0.337 0.000 1.101 91 V CB -1.462 30.261 31.823 -0.167 0.000 0.693 91 V HN 0.851 nan 8.190 nan 0.000 0.479 92 G N -0.633 107.885 108.800 -0.470 0.000 2.692 92 G HA2 -0.153 3.807 3.960 0.001 0.000 0.686 92 G HA3 -0.153 3.807 3.960 0.001 0.000 0.686 92 G C -0.071 174.989 174.900 0.267 0.000 1.243 92 G CA -0.252 44.784 45.100 -0.107 0.000 0.782 92 G HN 0.290 nan 8.290 nan 0.000 0.625 93 I N 0.294 121.020 120.570 0.262 0.000 2.118 93 I HA -0.321 3.849 4.170 0.001 0.000 0.241 93 I C 3.159 179.336 176.117 0.100 0.000 1.070 93 I CA 2.420 63.824 61.300 0.173 0.000 1.327 93 I CB -0.694 37.329 38.000 0.038 0.000 1.034 93 I HN 0.704 nan 8.210 nan 0.000 0.405 94 C N 0.480 119.808 119.300 0.047 0.000 2.398 94 C HA -0.203 4.257 4.460 0.001 0.000 0.276 94 C C 2.864 177.880 174.990 0.043 0.000 1.222 94 C CA 1.101 60.136 59.018 0.029 0.000 1.746 94 C CB -0.935 26.811 27.740 0.010 0.000 2.039 94 C HN 0.429 nan 8.230 nan 0.000 0.470 95 K N 1.516 121.944 120.400 0.046 0.000 2.097 95 K HA 0.016 4.336 4.320 0.001 0.000 0.205 95 K C 2.047 178.705 176.600 0.096 0.000 1.050 95 K CA 1.669 57.983 56.287 0.046 0.000 0.938 95 K CB -0.592 31.913 32.500 0.007 0.000 0.718 95 K HN 0.382 nan 8.250 nan 0.000 0.442 96 A N -0.014 122.908 122.820 0.169 0.000 1.933 96 A HA -0.108 4.212 4.320 0.001 0.000 0.218 96 A C 2.260 179.938 177.584 0.157 0.000 1.175 96 A CA 1.839 54.012 52.037 0.226 0.000 0.628 96 A CB -0.690 18.543 19.000 0.388 0.000 0.814 96 A HN 0.117 nan 8.150 nan 0.000 0.444 97 V N -0.309 119.675 119.914 0.117 0.000 2.358 97 V HA -0.199 3.922 4.120 0.001 0.000 0.246 97 V C 3.031 179.221 176.094 0.159 0.000 1.047 97 V CA 1.800 64.162 62.300 0.104 0.000 1.035 97 V CB -1.215 30.612 31.823 0.006 0.000 0.658 97 V HN 0.609 nan 8.190 nan 0.000 0.452 98 A N -0.476 122.416 122.820 0.120 0.000 1.877 98 A HA -0.228 4.092 4.320 0.001 0.000 0.216 98 A C 2.267 179.955 177.584 0.174 0.000 1.186 98 A CA 2.183 54.305 52.037 0.142 0.000 0.620 98 A CB -0.484 18.563 19.000 0.079 0.000 0.822 98 A HN 0.469 nan 8.150 nan 0.000 0.443 99 M N -1.317 118.364 119.600 0.135 0.000 2.086 99 M HA -0.146 4.334 4.480 0.001 0.000 0.261 99 M C 2.230 178.611 176.300 0.135 0.000 1.067 99 M CA 1.641 57.010 55.300 0.115 0.000 1.116 99 M CB -0.433 32.224 32.600 0.095 0.000 1.348 99 M HN 0.474 nan 8.290 nan 0.000 0.407 100 L N -0.415 120.917 121.223 0.181 0.000 2.079 100 L HA -0.193 4.148 4.340 0.001 0.000 0.210 100 L C 1.904 178.887 176.870 0.187 0.000 1.081 100 L CA 1.813 56.764 54.840 0.186 0.000 0.752 100 L CB -0.571 41.644 42.059 0.258 0.000 0.896 100 L HN 0.418 nan 8.230 nan 0.000 0.433 101 W N -0.493 120.820 121.300 0.022 0.000 3.077 101 W HA -0.006 4.655 4.660 0.000 0.000 0.245 101 W C 2.102 178.632 176.519 0.018 0.000 1.316 101 W CA 0.768 58.126 57.345 0.020 0.000 1.537 101 W CB 0.054 29.530 29.460 0.026 0.000 1.131 101 W HN 0.515 nan 8.180 nan 0.000 0.695 102 S N -0.838 114.919 115.700 0.096 0.000 2.575 102 S HA 0.096 4.566 4.470 0.001 0.000 0.215 102 S C 0.712 175.297 174.600 -0.025 0.000 0.966 102 S CA -0.172 58.052 58.200 0.041 0.000 0.911 102 S CB -0.241 62.994 63.200 0.057 0.000 0.780 102 S HN -0.010 nan 8.310 nan 0.000 0.514 103 I N 0.000 120.529 120.570 -0.068 0.000 2.984 103 I HA 0.000 4.170 4.170 0.001 0.000 0.288 103 I CA 0.000 61.249 61.300 -0.086 0.000 1.566 103 I CB 0.000 37.942 38.000 -0.096 0.000 1.214 103 I HN 0.000 nan 8.210 nan 0.000 0.494