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 3bj6_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXTHETDQ LYQAVQATRP LLRNITAAVE RGTLREGVTV GQRAILEGLS DATA SEQUENCE LTPGATAPQL GAALQXKRQY ISRILQEVQR AGLIERRTNP EHARSHRYWL DATA SEQUENCE TPRGEAIITA IRADEXAKLA LFSEGFSSVE LTAYHKVQLA LTRFFADLAK DATA SEQUENCE EA 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.606 174.600 0.010 0.000 1.055 -2 S CA 0.000 58.206 58.200 0.010 0.000 1.107 -2 S CB 0.000 63.208 63.200 0.014 0.000 0.593 -1 N N 3.072 121.779 118.700 0.011 0.000 2.741 -1 N HA 0.885 5.626 4.740 0.001 0.000 0.310 -1 N C 0.390 175.912 175.510 0.019 0.000 1.295 -1 N CA -0.489 52.568 53.050 0.012 0.000 0.893 -1 N CB 0.408 38.899 38.487 0.007 0.000 1.247 -1 N HN 0.603 nan 8.380 nan 0.000 0.596 3 H N 2.260 121.339 119.070 0.014 0.000 2.319 3 H HA 0.043 4.600 4.556 0.002 0.000 0.299 3 H C 1.829 177.174 175.328 0.028 0.000 1.092 3 H CA 2.552 58.613 56.048 0.022 0.000 1.302 3 H CB 0.031 29.804 29.762 0.018 0.000 1.373 3 H HN 0.446 nan 8.280 nan 0.000 0.497 4 E N -0.756 119.315 120.200 -0.215 0.000 2.106 4 E HA -0.131 4.220 4.350 0.001 0.000 0.192 4 E C 2.244 178.753 176.600 -0.152 0.000 0.984 4 E CA 1.616 57.870 56.400 -0.243 0.000 0.806 4 E CB -0.045 29.614 29.700 -0.067 0.000 0.750 4 E HN 0.777 nan 8.360 nan 0.000 0.458 5 T N -0.648 113.860 114.554 -0.077 0.000 2.942 5 T HA -0.090 4.261 4.350 0.001 0.000 0.265 5 T C 1.413 176.122 174.700 0.015 0.000 1.062 5 T CA 0.906 62.990 62.100 -0.025 0.000 1.139 5 T CB -0.071 68.787 68.868 -0.016 0.000 0.883 5 T HN -0.109 nan 8.240 nan 0.000 0.468 6 D N 1.356 121.748 120.400 -0.013 0.000 2.117 6 D HA -0.105 4.536 4.640 0.001 0.000 0.197 6 D C 2.200 178.527 176.300 0.046 0.000 0.987 6 D CA 1.219 55.245 54.000 0.043 0.000 0.829 6 D CB -0.400 40.416 40.800 0.027 0.000 0.961 6 D HN 0.596 nan 8.370 nan 0.000 0.460 7 Q N -0.186 119.564 119.800 -0.084 0.000 2.079 7 Q HA -0.140 4.201 4.340 0.001 0.000 0.200 7 Q C 2.174 178.170 176.000 -0.008 0.000 0.974 7 Q CA 0.805 56.562 55.803 -0.077 0.000 0.840 7 Q CB -0.129 28.480 28.738 -0.217 0.000 0.898 7 Q HN 0.169 nan 8.270 nan 0.000 0.430 8 L N 0.099 121.320 121.223 -0.003 0.000 2.046 8 L HA -0.173 4.168 4.340 0.001 0.000 0.208 8 L C 2.152 179.082 176.870 0.100 0.000 1.077 8 L CA 1.850 56.710 54.840 0.034 0.000 0.747 8 L CB -0.972 41.095 42.059 0.014 0.000 0.896 8 L HN 0.360 nan 8.230 nan 0.000 0.432 9 Y N 0.316 120.620 120.300 0.007 0.000 2.165 9 Y HA -0.338 4.213 4.550 0.002 0.000 0.286 9 Y C 2.800 178.712 175.900 0.020 0.000 1.155 9 Y CA 2.397 60.513 58.100 0.027 0.000 1.164 9 Y CB -0.414 38.058 38.460 0.021 0.000 0.978 9 Y HN 0.457 nan 8.280 nan 0.000 0.513 10 Q N -0.296 119.489 119.800 -0.025 0.000 2.084 10 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 10 Q C 2.364 178.303 176.000 -0.101 0.000 0.978 10 Q CA 1.613 57.356 55.803 -0.101 0.000 0.844 10 Q CB -0.360 28.376 28.738 -0.002 0.000 0.898 10 Q HN 0.592 nan 8.270 nan 0.000 0.426 11 A N -0.114 122.684 122.820 -0.037 0.000 1.877 11 A HA -0.155 4.166 4.320 0.001 0.000 0.216 11 A C 2.210 179.774 177.584 -0.034 0.000 1.186 11 A CA 1.626 53.659 52.037 -0.008 0.000 0.620 11 A CB -0.838 18.182 19.000 0.034 0.000 0.822 11 A HN 0.309 nan 8.150 nan 0.000 0.443 12 V N 0.000 119.886 119.914 -0.048 0.000 2.332 12 V HA -0.328 3.793 4.120 0.001 0.000 0.248 12 V C 2.602 178.596 176.094 -0.167 0.000 1.055 12 V CA 2.266 64.531 62.300 -0.057 0.000 1.038 12 V CB -0.929 30.914 31.823 0.034 0.000 0.651 12 V HN 0.639 nan 8.190 nan 0.000 0.450 13 Q N -0.451 119.165 119.800 -0.306 0.000 2.226 13 Q HA -0.135 4.206 4.340 0.001 0.000 0.204 13 Q C 2.246 178.145 176.000 -0.167 0.000 0.975 13 Q CA 1.451 57.066 55.803 -0.312 0.000 0.866 13 Q CB -0.311 28.163 28.738 -0.440 0.000 0.915 13 Q HN 0.697 nan 8.270 nan 0.000 0.440 14 A N 0.171 122.921 122.820 -0.116 0.000 2.168 14 A HA -0.086 4.235 4.320 0.001 0.000 0.215 14 A C 2.010 179.563 177.584 -0.052 0.000 1.152 14 A CA 1.071 53.069 52.037 -0.066 0.000 0.716 14 A CB -0.359 18.621 19.000 -0.033 0.000 0.794 14 A HN 0.268 nan 8.150 nan 0.000 0.465 15 T N -0.227 114.290 114.554 -0.060 0.000 2.720 15 T HA -0.216 4.135 4.350 0.001 0.000 0.268 15 T C 2.025 176.692 174.700 -0.054 0.000 1.037 15 T CA 1.653 63.724 62.100 -0.048 0.000 1.144 15 T CB -0.239 68.593 68.868 -0.060 0.000 0.864 15 T HN 0.645 nan 8.240 nan 0.000 0.444 16 R N 1.246 121.705 120.500 -0.068 0.000 2.070 16 R HA -0.081 4.259 4.340 0.001 0.000 0.232 16 R C -0.579 175.692 176.300 -0.048 0.000 1.138 16 R CA 1.600 57.663 56.100 -0.061 0.000 0.936 16 R CB -1.083 29.177 30.300 -0.067 0.000 0.839 16 R HN 0.315 nan 8.270 nan 0.000 0.429 17 P HA -0.160 nan 4.420 nan 0.000 0.218 17 P C 1.484 178.764 177.300 -0.035 0.000 1.149 17 P CA 0.882 63.961 63.100 -0.036 0.000 0.817 17 P CB -0.168 31.512 31.700 -0.033 0.000 0.785 18 L N -0.248 120.953 121.223 -0.036 0.000 2.012 18 L HA -0.147 4.194 4.340 0.001 0.000 0.210 18 L C 2.399 179.246 176.870 -0.038 0.000 1.073 18 L CA 1.717 56.535 54.840 -0.037 0.000 0.748 18 L CB -1.763 40.279 42.059 -0.029 0.000 0.891 18 L HN -0.144 nan 8.230 nan 0.000 0.431 19 L N -0.206 120.995 121.223 -0.036 0.000 2.046 19 L HA -0.203 4.138 4.340 0.001 0.000 0.208 19 L C 2.760 179.610 176.870 -0.034 0.000 1.077 19 L CA 1.934 56.753 54.840 -0.035 0.000 0.747 19 L CB -0.782 41.254 42.059 -0.039 0.000 0.896 19 L HN 0.369 nan 8.230 nan 0.000 0.432 20 R N -0.461 120.019 120.500 -0.034 0.000 2.091 20 R HA -0.196 4.145 4.340 0.001 0.000 0.238 20 R C 2.063 178.348 176.300 -0.025 0.000 1.136 20 R CA 2.210 58.293 56.100 -0.028 0.000 0.959 20 R CB -0.347 29.936 30.300 -0.027 0.000 0.856 20 R HN 0.613 nan 8.270 nan 0.000 0.437 21 N N -0.157 118.526 118.700 -0.028 0.000 2.171 21 N HA -0.094 4.647 4.740 0.001 0.000 0.184 21 N C 1.922 177.412 175.510 -0.032 0.000 1.021 21 N CA 1.152 54.185 53.050 -0.028 0.000 0.854 21 N CB -0.063 38.405 38.487 -0.032 0.000 0.994 21 N HN 0.174 nan 8.380 nan 0.000 0.426 22 I N 1.102 121.648 120.570 -0.040 0.000 2.118 22 I HA -0.304 3.867 4.170 0.001 0.000 0.241 22 I C 2.178 178.279 176.117 -0.026 0.000 1.070 22 I CA 1.256 62.532 61.300 -0.040 0.000 1.327 22 I CB -0.590 37.386 38.000 -0.041 0.000 1.034 22 I HN 0.180 nan 8.210 nan 0.000 0.405 23 T N 0.712 115.253 114.554 -0.022 0.000 2.684 23 T HA -0.195 4.155 4.350 0.001 0.000 0.267 23 T C 2.043 176.738 174.700 -0.008 0.000 1.036 23 T CA 1.556 63.648 62.100 -0.013 0.000 1.148 23 T CB -0.425 68.434 68.868 -0.015 0.000 0.863 23 T HN 0.499 nan 8.240 nan 0.000 0.436 24 A N 1.456 124.269 122.820 -0.011 0.000 1.902 24 A HA 0.121 4.442 4.320 0.001 0.000 0.217 24 A C 2.651 180.231 177.584 -0.006 0.000 1.181 24 A CA 1.943 53.976 52.037 -0.007 0.000 0.623 24 A CB -1.147 17.848 19.000 -0.008 0.000 0.818 24 A HN 0.518 nan 8.150 nan 0.000 0.443 25 A N -0.631 122.183 122.820 -0.011 0.000 1.877 25 A HA 0.003 4.324 4.320 0.001 0.000 0.216 25 A C 2.239 179.819 177.584 -0.007 0.000 1.186 25 A CA 1.760 53.790 52.037 -0.010 0.000 0.620 25 A CB -1.010 17.978 19.000 -0.020 0.000 0.822 25 A HN 0.394 nan 8.150 nan 0.000 0.443 26 V N 0.230 120.139 119.914 -0.008 0.000 2.287 26 V HA -0.309 3.812 4.120 0.001 0.000 0.248 26 V C 2.560 178.656 176.094 0.002 0.000 1.053 26 V CA 2.435 64.733 62.300 -0.003 0.000 1.027 26 V CB -0.751 31.071 31.823 -0.003 0.000 0.646 26 V HN 0.809 nan 8.190 nan 0.000 0.447 27 E N -0.007 120.195 120.200 0.003 0.000 2.118 27 E HA -0.258 4.093 4.350 0.001 0.000 0.195 27 E C 2.427 179.030 176.600 0.005 0.000 0.992 27 E CA 1.127 57.530 56.400 0.006 0.000 0.804 27 E CB -0.010 29.694 29.700 0.007 0.000 0.741 27 E HN 0.459 nan 8.360 nan 0.000 0.458 28 R N -0.244 120.259 120.500 0.004 0.000 2.091 28 R HA -0.112 4.229 4.340 0.001 0.000 0.238 28 R C 2.443 178.747 176.300 0.006 0.000 1.136 28 R CA 1.323 57.426 56.100 0.005 0.000 0.959 28 R CB -1.033 29.270 30.300 0.004 0.000 0.856 28 R HN 0.322 nan 8.270 nan 0.000 0.437 29 G N 0.807 109.611 108.800 0.006 0.000 2.394 29 G HA2 -0.250 3.710 3.960 0.001 0.000 0.215 29 G HA3 -0.250 3.710 3.960 0.001 0.000 0.215 29 G C 1.605 176.509 174.900 0.007 0.000 1.165 29 G CA 1.311 46.415 45.100 0.007 0.000 0.784 29 G HN 0.477 nan 8.290 nan 0.000 0.535 30 T N -0.116 114.442 114.554 0.007 0.000 2.821 30 T HA 0.043 4.394 4.350 0.001 0.000 0.267 30 T C 2.420 177.123 174.700 0.006 0.000 1.046 30 T CA 0.911 63.015 62.100 0.007 0.000 1.139 30 T CB -0.320 68.553 68.868 0.007 0.000 0.871 30 T HN 0.163 nan 8.240 nan 0.000 0.454 31 L N 0.040 121.267 121.223 0.005 0.000 2.201 31 L HA 0.085 4.426 4.340 0.001 0.000 0.212 31 L C 3.233 180.106 176.870 0.005 0.000 1.105 31 L CA 0.933 55.775 54.840 0.004 0.000 0.775 31 L CB -0.470 41.592 42.059 0.004 0.000 0.913 31 L HN 0.206 nan 8.230 nan 0.000 0.440 32 R N 0.014 120.517 120.500 0.006 0.000 2.127 32 R HA -0.124 4.216 4.340 0.001 0.000 0.238 32 R C 1.313 177.616 176.300 0.006 0.000 1.134 32 R CA 0.924 57.028 56.100 0.006 0.000 0.975 32 R CB 0.030 30.334 30.300 0.007 0.000 0.865 32 R HN 0.306 nan 8.270 nan 0.000 0.447 33 E N -0.788 119.416 120.200 0.006 0.000 2.444 33 E HA 0.095 4.445 4.350 0.001 0.000 0.191 33 E C 0.698 177.301 176.600 0.005 0.000 1.041 33 E CA 0.446 56.850 56.400 0.006 0.000 0.883 33 E CB 1.052 30.756 29.700 0.008 0.000 1.024 33 E HN 0.492 nan 8.360 nan 0.000 0.470 34 G N 1.192 109.994 108.800 0.004 0.000 2.136 34 G HA2 -0.275 3.685 3.960 0.001 0.000 0.242 34 G HA3 -0.275 3.685 3.960 0.001 0.000 0.242 34 G C 0.402 175.302 174.900 -0.000 0.000 0.989 34 G CA 0.538 45.639 45.100 0.002 0.000 0.682 34 G HN 0.311 nan 8.290 nan 0.000 0.522 35 V N -2.686 117.228 119.914 0.000 0.000 3.102 35 V HA 0.975 5.096 4.120 0.001 0.000 0.312 35 V C 0.463 176.556 176.094 -0.001 0.000 1.135 35 V CA 0.138 62.436 62.300 -0.003 0.000 1.022 35 V CB 1.670 33.490 31.823 -0.004 0.000 1.056 35 V HN 1.205 nan 8.190 nan 0.000 0.436 36 T N -0.629 113.923 114.554 -0.003 0.000 2.824 36 T HA 0.478 4.828 4.350 0.001 0.000 0.277 36 T C 1.076 175.784 174.700 0.013 0.000 0.975 36 T CA 0.164 62.267 62.100 0.005 0.000 0.966 36 T CB 1.364 70.234 68.868 0.003 0.000 1.054 36 T HN 0.759 nan 8.240 nan 0.000 0.533 37 V N 1.411 121.340 119.914 0.025 0.000 2.343 37 V HA 0.009 4.130 4.120 0.001 0.000 0.247 37 V C 2.921 179.048 176.094 0.056 0.000 1.051 37 V CA 2.255 64.576 62.300 0.035 0.000 1.036 37 V CB -1.624 30.221 31.823 0.036 0.000 0.654 37 V HN 1.102 nan 8.190 nan 0.000 0.451 38 G N -0.845 108.005 108.800 0.084 0.000 2.421 38 G HA2 -0.267 3.694 3.960 0.001 0.000 0.216 38 G HA3 -0.267 3.694 3.960 0.001 0.000 0.216 38 G C 1.501 176.409 174.900 0.013 0.000 1.171 38 G CA 0.828 46.000 45.100 0.120 0.000 0.775 38 G HN 0.544 nan 8.290 nan 0.000 0.543 39 Q N -0.367 119.419 119.800 -0.024 0.000 2.096 39 Q HA -0.075 4.265 4.340 0.001 0.000 0.204 39 Q C 2.608 178.598 176.000 -0.017 0.000 0.982 39 Q CA 1.219 56.998 55.803 -0.040 0.000 0.850 39 Q CB -0.249 28.466 28.738 -0.039 0.000 0.901 39 Q HN 0.444 nan 8.270 nan 0.000 0.422 40 R N 0.660 121.160 120.500 0.000 0.000 2.096 40 R HA -0.219 4.122 4.340 0.001 0.000 0.240 40 R C 2.136 178.442 176.300 0.010 0.000 1.139 40 R CA 1.528 57.632 56.100 0.006 0.000 0.952 40 R CB -0.364 29.943 30.300 0.012 0.000 0.854 40 R HN 0.279 nan 8.270 nan 0.000 0.436 41 A N 0.830 123.664 122.820 0.023 0.000 1.908 41 A HA -0.168 4.153 4.320 0.001 0.000 0.218 41 A C 2.077 179.669 177.584 0.012 0.000 1.181 41 A CA 1.494 53.549 52.037 0.030 0.000 0.627 41 A CB -0.425 18.616 19.000 0.070 0.000 0.818 41 A HN 0.322 nan 8.150 nan 0.000 0.445 42 I N -0.057 120.510 120.570 -0.005 0.000 2.252 42 I HA -0.197 3.974 4.170 0.001 0.000 0.245 42 I C 2.382 178.480 176.117 -0.031 0.000 1.102 42 I CA 1.009 62.288 61.300 -0.035 0.000 1.385 42 I CB -0.438 37.514 38.000 -0.081 0.000 1.064 42 I HN 0.281 nan 8.210 nan 0.000 0.414 43 L N -0.180 121.031 121.223 -0.020 0.000 2.046 43 L HA -0.241 4.100 4.340 0.001 0.000 0.208 43 L C 2.508 179.377 176.870 -0.001 0.000 1.077 43 L CA 1.694 56.530 54.840 -0.006 0.000 0.747 43 L CB -0.765 41.294 42.059 0.001 0.000 0.896 43 L HN 0.358 nan 8.230 nan 0.000 0.432 44 E N 0.509 120.709 120.200 0.001 0.000 2.051 44 E HA -0.185 4.166 4.350 0.001 0.000 0.192 44 E C 2.220 178.819 176.600 -0.002 0.000 0.991 44 E CA 1.197 57.599 56.400 0.004 0.000 0.799 44 E CB -0.194 29.510 29.700 0.007 0.000 0.748 44 E HN 0.425 nan 8.360 nan 0.000 0.449 45 G N 1.357 110.152 108.800 -0.008 0.000 2.469 45 G HA2 -0.258 3.702 3.960 0.001 0.000 0.219 45 G HA3 -0.258 3.702 3.960 0.001 0.000 0.219 45 G C 1.577 176.459 174.900 -0.030 0.000 1.150 45 G CA 0.926 46.016 45.100 -0.017 0.000 0.763 45 G HN 0.243 nan 8.290 nan 0.000 0.561 46 L N 0.495 121.698 121.223 -0.033 0.000 2.217 46 L HA 0.019 4.360 4.340 0.001 0.000 0.211 46 L C 3.034 179.887 176.870 -0.028 0.000 1.107 46 L CA 0.842 55.654 54.840 -0.047 0.000 0.783 46 L CB -0.224 41.818 42.059 -0.029 0.000 0.919 46 L HN 0.319 nan 8.230 nan 0.000 0.442 47 S N 0.245 115.943 115.700 -0.004 0.000 2.368 47 S HA -0.113 4.357 4.470 0.001 0.000 0.225 47 S C 1.953 176.555 174.600 0.003 0.000 1.030 47 S CA 1.196 59.403 58.200 0.011 0.000 0.999 47 S CB -0.068 63.141 63.200 0.016 0.000 0.844 47 S HN 0.314 nan 8.310 nan 0.000 0.459 48 L N 0.550 121.769 121.223 -0.007 0.000 2.072 48 L HA 0.058 4.399 4.340 0.001 0.000 0.205 48 L C 0.977 177.834 176.870 -0.021 0.000 1.079 48 L CA 1.240 56.075 54.840 -0.008 0.000 0.752 48 L CB -0.393 41.662 42.059 -0.007 0.000 0.906 48 L HN 0.433 nan 8.230 nan 0.000 0.436 49 T N -2.638 111.889 114.554 -0.046 0.000 3.226 49 T HA 0.414 4.765 4.350 0.001 0.000 0.378 49 T C -2.649 171.958 174.700 -0.156 0.000 1.380 49 T CA -1.901 60.153 62.100 -0.076 0.000 1.396 49 T CB 0.807 69.632 68.868 -0.071 0.000 1.044 49 T HN -0.228 nan 8.240 nan 0.000 0.586 50 P HA 0.339 nan 4.420 nan 0.000 0.265 50 P C 1.254 178.098 177.300 -0.761 0.000 1.193 50 P CA 1.085 63.964 63.100 -0.369 0.000 0.765 50 P CB 0.294 31.956 31.700 -0.064 0.000 0.823 51 G N 1.324 109.169 108.800 -1.591 0.000 2.159 51 G HA2 -0.165 3.796 3.960 0.001 0.000 0.256 51 G HA3 -0.165 3.796 3.960 0.001 0.000 0.256 51 G C 0.466 174.943 174.900 -0.705 0.000 0.977 51 G CA -0.032 43.985 45.100 -1.805 0.000 0.652 51 G HN 0.842 nan 8.290 nan 0.000 0.531 52 A N 0.359 122.935 122.820 -0.406 0.000 2.466 52 A HA 0.661 4.982 4.320 0.001 0.000 0.238 52 A C 1.146 178.712 177.584 -0.030 0.000 1.074 52 A CA 1.255 53.196 52.037 -0.160 0.000 0.774 52 A CB 0.150 19.093 19.000 -0.096 0.000 1.015 52 A HN 1.842 nan 8.150 nan 0.000 0.498 53 T N -1.285 113.281 114.554 0.019 0.000 2.874 53 T HA 0.526 4.877 4.350 0.001 0.000 0.281 53 T C 1.298 176.085 174.700 0.144 0.000 0.994 53 T CA -0.060 62.110 62.100 0.116 0.000 1.015 53 T CB 1.191 70.090 68.868 0.052 0.000 1.028 53 T HN 1.232 nan 8.240 nan 0.000 0.523 54 A N 1.358 124.303 122.820 0.208 0.000 1.877 54 A HA 0.098 4.419 4.320 0.001 0.000 0.216 54 A C -0.127 177.485 177.584 0.048 0.000 1.186 54 A CA 1.175 53.269 52.037 0.095 0.000 0.620 54 A CB -2.017 17.049 19.000 0.111 0.000 0.822 54 A HN 0.743 nan 8.150 nan 0.000 0.443 55 P HA -0.160 nan 4.420 nan 0.000 0.216 55 P C 1.453 178.762 177.300 0.014 0.000 1.150 55 P CA 1.400 64.516 63.100 0.026 0.000 0.837 55 P CB -0.117 31.595 31.700 0.020 0.000 0.786 56 Q N -0.752 119.055 119.800 0.011 0.000 2.050 56 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 56 Q C 2.214 178.211 176.000 -0.005 0.000 0.980 56 Q CA 1.201 57.003 55.803 -0.002 0.000 0.840 56 Q CB -0.747 27.983 28.738 -0.013 0.000 0.898 56 Q HN 0.265 nan 8.270 nan 0.000 0.424 57 L N -0.151 121.070 121.223 -0.003 0.000 2.012 57 L HA -0.188 4.153 4.340 0.001 0.000 0.210 57 L C 2.429 179.300 176.870 0.003 0.000 1.073 57 L CA 1.284 56.118 54.840 -0.010 0.000 0.748 57 L CB -0.974 41.070 42.059 -0.026 0.000 0.891 57 L HN 0.385 nan 8.230 nan 0.000 0.431 58 G N -0.481 108.326 108.800 0.011 0.000 2.476 58 G HA2 -0.322 3.639 3.960 0.001 0.000 0.218 58 G HA3 -0.322 3.639 3.960 0.001 0.000 0.218 58 G C 1.737 176.644 174.900 0.012 0.000 1.164 58 G CA 0.983 46.095 45.100 0.021 0.000 0.768 58 G HN 0.502 nan 8.290 nan 0.000 0.560 59 A N 1.054 123.877 122.820 0.005 0.000 1.902 59 A HA 0.249 4.570 4.320 0.001 0.000 0.217 59 A C 2.829 180.411 177.584 -0.003 0.000 1.181 59 A CA 2.434 54.470 52.037 -0.001 0.000 0.623 59 A CB -0.809 18.189 19.000 -0.004 0.000 0.818 59 A HN 0.871 nan 8.150 nan 0.000 0.443 60 A N -0.548 122.270 122.820 -0.004 0.000 1.930 60 A HA 0.069 4.390 4.320 0.001 0.000 0.217 60 A C 1.996 179.579 177.584 -0.002 0.000 1.175 60 A CA 1.404 53.438 52.037 -0.005 0.000 0.627 60 A CB -0.449 18.546 19.000 -0.009 0.000 0.815 60 A HN 0.462 nan 8.150 nan 0.000 0.443 61 L N -1.117 120.108 121.223 0.003 0.000 2.567 61 L HA 0.066 4.407 4.340 0.001 0.000 0.225 61 L C 0.439 177.309 176.870 -0.000 0.000 1.119 61 L CA -0.157 54.688 54.840 0.007 0.000 0.871 61 L CB -0.491 41.583 42.059 0.025 0.000 1.036 61 L HN 0.493 nan 8.230 nan 0.000 0.459 65 R N 0.784 121.318 120.500 0.056 0.000 2.120 65 R HA -0.176 4.164 4.340 0.001 0.000 0.234 65 R C 1.079 177.412 176.300 0.056 0.000 1.123 65 R CA 2.019 58.150 56.100 0.051 0.000 0.975 65 R CB -0.146 30.176 30.300 0.037 0.000 0.866 65 R HN 0.472 nan 8.270 nan 0.000 0.446 66 Q N -0.502 119.339 119.800 0.068 0.000 2.167 66 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 66 Q C 1.627 177.673 176.000 0.076 0.000 0.970 66 Q CA 1.555 57.394 55.803 0.061 0.000 0.855 66 Q CB -0.433 28.341 28.738 0.060 0.000 0.911 66 Q HN 0.482 nan 8.270 nan 0.000 0.438 67 Y N 0.509 120.800 120.300 -0.015 0.000 2.184 67 Y HA -0.137 4.411 4.550 -0.002 0.000 0.290 67 Y C 1.715 177.597 175.900 -0.030 0.000 1.129 67 Y CA 1.020 59.108 58.100 -0.021 0.000 1.144 67 Y CB 0.036 38.483 38.460 -0.020 0.000 0.995 67 Y HN 0.021 nan 8.280 nan 0.000 0.513 68 I N -0.590 120.002 120.570 0.036 0.000 2.163 68 I HA -0.318 3.853 4.170 0.001 0.000 0.243 68 I C 2.681 178.723 176.117 -0.126 0.000 1.085 68 I CA 1.909 63.176 61.300 -0.056 0.000 1.347 68 I CB -1.620 36.381 38.000 0.002 0.000 1.044 68 I HN 0.303 nan 8.210 nan 0.000 0.408 69 S N 0.685 116.341 115.700 -0.074 0.000 2.359 69 S HA -0.257 4.214 4.470 0.001 0.000 0.224 69 S C 2.308 176.844 174.600 -0.107 0.000 1.035 69 S CA 1.645 59.805 58.200 -0.067 0.000 1.018 69 S CB -0.226 62.965 63.200 -0.015 0.000 0.876 69 S HN 0.393 nan 8.310 nan 0.000 0.448 70 R N 0.109 120.528 120.500 -0.134 0.000 2.070 70 R HA -0.054 4.287 4.340 0.001 0.000 0.233 70 R C 2.154 178.334 176.300 -0.199 0.000 1.137 70 R CA 1.840 57.849 56.100 -0.152 0.000 0.945 70 R CB -0.398 29.799 30.300 -0.171 0.000 0.845 70 R HN 0.428 nan 8.270 nan 0.000 0.430 71 I N 1.486 121.877 120.570 -0.299 0.000 2.226 71 I HA -0.254 3.917 4.170 0.001 0.000 0.245 71 I C 2.413 178.409 176.117 -0.202 0.000 1.100 71 I CA 1.168 62.300 61.300 -0.281 0.000 1.374 71 I CB -1.202 36.584 38.000 -0.356 0.000 1.057 71 I HN 0.290 nan 8.210 nan 0.000 0.413 72 L N 0.071 121.162 121.223 -0.220 0.000 2.042 72 L HA -0.273 4.068 4.340 0.001 0.000 0.210 72 L C 2.697 179.468 176.870 -0.165 0.000 1.076 72 L CA 1.480 56.168 54.840 -0.253 0.000 0.749 72 L CB -0.579 41.244 42.059 -0.393 0.000 0.893 72 L HN 0.335 nan 8.230 nan 0.000 0.432 73 Q N -0.338 119.389 119.800 -0.121 0.000 2.084 73 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 73 Q C 2.116 178.080 176.000 -0.060 0.000 0.978 73 Q CA 1.544 57.306 55.803 -0.068 0.000 0.844 73 Q CB -0.091 28.615 28.738 -0.053 0.000 0.898 73 Q HN 0.553 nan 8.270 nan 0.000 0.426 74 E N 0.143 120.295 120.200 -0.079 0.000 2.051 74 E HA -0.182 4.169 4.350 0.001 0.000 0.192 74 E C 2.176 178.745 176.600 -0.051 0.000 0.991 74 E CA 1.762 58.123 56.400 -0.064 0.000 0.799 74 E CB -0.153 29.498 29.700 -0.082 0.000 0.748 74 E HN 0.354 nan 8.360 nan 0.000 0.449 75 V N -0.886 118.990 119.914 -0.063 0.000 2.667 75 V HA -0.207 3.913 4.120 0.001 0.000 0.252 75 V C 2.226 178.310 176.094 -0.016 0.000 1.065 75 V CA 1.764 64.040 62.300 -0.041 0.000 1.083 75 V CB -0.501 31.292 31.823 -0.050 0.000 0.692 75 V HN 0.161 nan 8.190 nan 0.000 0.468 76 Q N 0.668 120.458 119.800 -0.017 0.000 2.083 76 Q HA -0.183 4.158 4.340 0.001 0.000 0.198 76 Q C 2.583 178.593 176.000 0.016 0.000 0.969 76 Q CA 1.683 57.498 55.803 0.021 0.000 0.838 76 Q CB -0.169 28.594 28.738 0.042 0.000 0.900 76 Q HN 0.680 nan 8.270 nan 0.000 0.436 77 R N -0.302 120.198 120.500 0.000 0.000 2.127 77 R HA -0.115 4.226 4.340 0.001 0.000 0.238 77 R C 1.703 178.003 176.300 -0.000 0.000 1.134 77 R CA 1.306 57.406 56.100 -0.001 0.000 0.975 77 R CB -0.223 30.070 30.300 -0.010 0.000 0.865 77 R HN 0.280 nan 8.270 nan 0.000 0.447 78 A N -0.356 122.463 122.820 -0.003 0.000 2.238 78 A HA 0.195 4.516 4.320 0.001 0.000 0.208 78 A C 1.241 178.830 177.584 0.008 0.000 1.177 78 A CA 0.700 52.736 52.037 -0.000 0.000 0.804 78 A CB -0.201 18.796 19.000 -0.005 0.000 0.823 78 A HN 0.570 nan 8.150 nan 0.000 0.482 79 G N -1.070 107.738 108.800 0.015 0.000 2.160 79 G HA2 -0.241 3.720 3.960 0.001 0.000 0.244 79 G HA3 -0.241 3.720 3.960 0.001 0.000 0.244 79 G C 0.555 175.473 174.900 0.030 0.000 1.022 79 G CA 0.525 45.639 45.100 0.023 0.000 0.741 79 G HN 0.514 nan 8.290 nan 0.000 0.508 80 L N -0.670 120.571 121.223 0.030 0.000 2.556 80 L HA 0.466 4.807 4.340 0.001 0.000 0.226 80 L C 1.511 178.415 176.870 0.058 0.000 1.089 80 L CA 0.609 55.469 54.840 0.035 0.000 0.864 80 L CB -0.038 42.031 42.059 0.018 0.000 1.067 80 L HN 0.589 nan 8.230 nan 0.000 0.477 81 I N -2.197 118.417 120.570 0.074 0.000 3.042 81 I HA 0.576 4.747 4.170 0.001 0.000 0.310 81 I C -1.095 175.120 176.117 0.164 0.000 1.117 81 I CA -0.686 60.693 61.300 0.131 0.000 1.003 81 I CB 2.473 40.546 38.000 0.121 0.000 1.228 81 I HN -0.011 nan 8.210 nan 0.000 0.443 82 E N 2.886 123.228 120.200 0.237 0.000 2.393 82 E HA 0.495 4.846 4.350 0.001 0.000 0.273 82 E C -1.492 175.280 176.600 0.286 0.000 0.918 82 E CA -1.165 55.361 56.400 0.209 0.000 0.773 82 E CB 2.510 32.286 29.700 0.126 0.000 1.275 82 E HN 0.725 nan 8.360 nan 0.000 0.451 83 R N 1.765 122.361 120.500 0.160 0.000 2.346 83 R HA 0.406 4.747 4.340 0.001 0.000 0.311 83 R C -0.691 175.620 176.300 0.018 0.000 0.983 83 R CA -0.532 55.561 56.100 -0.012 0.000 0.880 83 R CB 1.107 31.318 30.300 -0.149 0.000 1.100 83 R HN 0.597 nan 8.270 nan 0.000 0.453 84 R N 1.151 121.701 120.500 0.083 0.000 2.732 84 R HA 0.263 4.604 4.340 0.001 0.000 0.278 84 R C -0.245 176.078 176.300 0.039 0.000 0.976 84 R CA -0.793 55.317 56.100 0.016 0.000 0.963 84 R CB 1.772 31.980 30.300 -0.153 0.000 1.150 84 R HN 0.724 nan 8.270 nan 0.000 0.478 85 T N -1.239 113.316 114.554 0.003 0.000 2.932 85 T HA 0.013 4.364 4.350 0.001 0.000 0.312 85 T C 0.196 174.931 174.700 0.058 0.000 1.071 85 T CA -0.485 61.629 62.100 0.023 0.000 1.128 85 T CB 0.444 69.313 68.868 0.003 0.000 0.984 85 T HN 0.679 nan 8.240 nan 0.000 0.549 86 N N 3.162 121.901 118.700 0.065 0.000 2.626 86 N HA 0.295 5.035 4.740 0.001 0.000 0.242 86 N C -1.678 173.864 175.510 0.053 0.000 1.005 86 N CA -2.331 50.764 53.050 0.076 0.000 0.905 86 N CB 1.225 39.759 38.487 0.078 0.000 1.128 86 N HN 0.465 nan 8.380 nan 0.000 0.512 87 P HA -0.035 nan 4.420 nan 0.000 0.233 87 P C 0.173 177.499 177.300 0.043 0.000 1.167 87 P CA 0.849 63.969 63.100 0.033 0.000 0.770 87 P CB 0.464 32.178 31.700 0.024 0.000 0.837 88 E N -1.044 119.194 120.200 0.063 0.000 2.086 88 E HA -0.050 4.301 4.350 0.001 0.000 0.190 88 E C 0.836 177.517 176.600 0.135 0.000 0.975 88 E CA 0.635 57.082 56.400 0.079 0.000 0.813 88 E CB -0.044 29.699 29.700 0.071 0.000 0.768 88 E HN 0.378 nan 8.360 nan 0.000 0.457 89 H N -1.064 118.008 119.070 0.003 0.000 3.021 89 H HA 0.351 4.908 4.556 0.001 0.000 0.293 89 H C 0.100 175.420 175.328 -0.014 0.000 1.244 89 H CA -0.144 55.898 56.048 -0.010 0.000 1.596 89 H CB 1.160 30.910 29.762 -0.021 0.000 1.720 89 H HN 0.107 nan 8.280 nan 0.000 0.537 90 A N 4.015 126.729 122.820 -0.176 0.000 1.940 90 A HA -0.201 4.120 4.320 0.001 0.000 0.219 90 A C 2.256 179.761 177.584 -0.132 0.000 1.176 90 A CA 1.555 53.531 52.037 -0.101 0.000 0.631 90 A CB -0.335 18.624 19.000 -0.067 0.000 0.814 90 A HN 0.709 nan 8.150 nan 0.000 0.446 91 R N 0.065 120.355 120.500 -0.351 0.000 2.152 91 R HA -0.015 4.325 4.340 0.001 0.000 0.232 91 R C 0.273 176.251 176.300 -0.537 0.000 1.117 91 R CA 1.093 56.960 56.100 -0.389 0.000 0.981 91 R CB -0.180 29.834 30.300 -0.478 0.000 0.870 91 R HN 0.373 nan 8.270 nan 0.000 0.451 92 S N 1.556 117.108 115.700 -0.245 0.000 3.869 92 S HA 0.099 4.570 4.470 0.001 0.000 0.241 92 S C -1.073 173.453 174.600 -0.124 0.000 1.363 92 S CA -0.542 57.596 58.200 -0.103 0.000 0.894 92 S CB -0.096 63.202 63.200 0.164 0.000 1.519 92 S HN 0.253 nan 8.310 nan 0.000 0.470 93 H N 2.588 121.651 119.070 -0.011 0.000 2.964 93 H HA 0.194 4.751 4.556 0.001 0.000 0.328 93 H C 0.651 175.818 175.328 -0.268 0.000 1.030 93 H CA 0.309 56.263 56.048 -0.157 0.000 1.445 93 H CB 0.307 29.955 29.762 -0.189 0.000 1.449 93 H HN 0.365 nan 8.280 nan 0.000 0.581 94 R N 2.526 122.906 120.500 -0.200 0.000 2.589 94 R HA 0.399 4.740 4.340 0.001 0.000 0.293 94 R C -0.830 175.251 176.300 -0.364 0.000 0.963 94 R CA -0.678 55.297 56.100 -0.209 0.000 0.905 94 R CB 1.294 31.599 30.300 0.008 0.000 1.144 94 R HN 0.501 nan 8.270 nan 0.000 0.459 95 Y N 0.733 120.964 120.300 -0.114 0.000 2.485 95 Y HA 0.467 5.019 4.550 0.004 0.000 0.345 95 Y C -0.242 175.570 175.900 -0.146 0.000 0.998 95 Y CA -0.593 57.525 58.100 0.030 0.000 1.059 95 Y CB 1.976 40.436 38.460 0.001 0.000 1.234 95 Y HN 0.333 nan 8.280 nan 0.000 0.461 96 W N 3.289 124.693 121.300 0.174 0.000 3.032 96 W HA 0.481 5.141 4.660 0.001 0.000 0.335 96 W C -1.078 175.495 176.519 0.089 0.000 1.154 96 W CA -1.176 56.230 57.345 0.102 0.000 1.204 96 W CB 1.940 31.435 29.460 0.057 0.000 1.416 96 W HN 0.313 nan 8.180 nan 0.000 0.521 97 L N 2.270 123.648 121.223 0.259 0.000 2.514 97 L HA 0.030 4.371 4.340 0.001 0.000 0.280 97 L C 1.333 178.306 176.870 0.172 0.000 1.223 97 L CA 0.721 55.663 54.840 0.170 0.000 0.864 97 L CB 0.249 42.378 42.059 0.116 0.000 1.118 97 L HN 0.372 nan 8.230 nan 0.000 0.494 98 T N -0.578 114.046 114.554 0.117 0.000 2.847 98 T HA 0.256 4.607 4.350 0.001 0.000 0.279 98 T C -1.878 172.861 174.700 0.064 0.000 0.984 98 T CA -1.783 60.367 62.100 0.083 0.000 0.988 98 T CB 1.203 70.108 68.868 0.062 0.000 1.040 98 T HN 0.339 nan 8.240 nan 0.000 0.528 99 P HA -0.103 nan 4.420 nan 0.000 0.216 99 P C 1.698 179.017 177.300 0.033 0.000 1.150 99 P CA 0.798 63.920 63.100 0.037 0.000 0.843 99 P CB 0.041 31.756 31.700 0.025 0.000 0.787 100 R N 0.158 120.675 120.500 0.030 0.000 2.073 100 R HA -0.061 4.280 4.340 0.001 0.000 0.234 100 R C 2.348 178.664 176.300 0.028 0.000 1.134 100 R CA 2.268 58.383 56.100 0.025 0.000 0.952 100 R CB -1.748 28.565 30.300 0.021 0.000 0.850 100 R HN 0.159 nan 8.270 nan 0.000 0.433 101 G N -0.137 108.684 108.800 0.035 0.000 2.440 101 G HA2 -0.324 3.637 3.960 0.001 0.000 0.218 101 G HA3 -0.324 3.637 3.960 0.001 0.000 0.218 101 G C 1.441 176.363 174.900 0.036 0.000 1.154 101 G CA 1.025 46.146 45.100 0.035 0.000 0.767 101 G HN 0.455 nan 8.290 nan 0.000 0.552 102 E N 0.844 121.070 120.200 0.044 0.000 2.051 102 E HA -0.007 4.344 4.350 0.001 0.000 0.192 102 E C 2.756 179.374 176.600 0.031 0.000 0.991 102 E CA 1.494 57.919 56.400 0.041 0.000 0.799 102 E CB -0.572 29.157 29.700 0.048 0.000 0.748 102 E HN 0.292 nan 8.360 nan 0.000 0.449 103 A N 0.476 123.313 122.820 0.027 0.000 1.883 103 A HA -0.194 4.127 4.320 0.001 0.000 0.217 103 A C 2.372 179.967 177.584 0.019 0.000 1.186 103 A CA 1.709 53.759 52.037 0.022 0.000 0.624 103 A CB -0.807 18.204 19.000 0.019 0.000 0.822 103 A HN 0.365 nan 8.150 nan 0.000 0.444 104 I N -1.109 119.472 120.570 0.018 0.000 2.142 104 I HA -0.235 3.936 4.170 0.001 0.000 0.240 104 I C 2.362 178.488 176.117 0.015 0.000 1.078 104 I CA 1.513 62.822 61.300 0.015 0.000 1.343 104 I CB -0.208 37.800 38.000 0.013 0.000 1.046 104 I HN 0.389 nan 8.210 nan 0.000 0.405 105 I N 0.395 120.975 120.570 0.017 0.000 2.394 105 I HA -0.232 3.939 4.170 0.001 0.000 0.251 105 I C 2.368 178.495 176.117 0.017 0.000 1.136 105 I CA 1.791 63.100 61.300 0.016 0.000 1.425 105 I CB -0.415 37.595 38.000 0.017 0.000 1.079 105 I HN 0.139 nan 8.210 nan 0.000 0.425 106 T N 0.796 115.362 114.554 0.019 0.000 2.708 106 T HA -0.155 4.196 4.350 0.001 0.000 0.266 106 T C 1.980 176.690 174.700 0.017 0.000 1.037 106 T CA 1.542 63.654 62.100 0.019 0.000 1.146 106 T CB -0.599 68.281 68.868 0.020 0.000 0.865 106 T HN 0.497 nan 8.240 nan 0.000 0.435 107 A N 1.029 123.859 122.820 0.016 0.000 1.877 107 A HA -0.007 4.314 4.320 0.001 0.000 0.216 107 A C 2.304 179.896 177.584 0.014 0.000 1.186 107 A CA 1.199 53.245 52.037 0.014 0.000 0.620 107 A CB -0.797 18.211 19.000 0.013 0.000 0.822 107 A HN 0.511 nan 8.150 nan 0.000 0.443 108 I N -0.839 119.739 120.570 0.013 0.000 2.163 108 I HA -0.270 3.901 4.170 0.001 0.000 0.243 108 I C 2.707 178.832 176.117 0.013 0.000 1.085 108 I CA 1.158 62.465 61.300 0.012 0.000 1.347 108 I CB -0.291 37.716 38.000 0.011 0.000 1.044 108 I HN 0.210 nan 8.210 nan 0.000 0.408 109 R N 0.839 121.347 120.500 0.014 0.000 2.096 109 R HA -0.078 4.263 4.340 0.001 0.000 0.235 109 R C 2.312 178.622 176.300 0.017 0.000 1.127 109 R CA 1.528 57.637 56.100 0.015 0.000 0.968 109 R CB -1.036 29.273 30.300 0.016 0.000 0.861 109 R HN 0.394 nan 8.270 nan 0.000 0.440 110 A N 1.234 124.064 122.820 0.017 0.000 1.902 110 A HA -0.213 4.108 4.320 0.001 0.000 0.217 110 A C 1.969 179.564 177.584 0.019 0.000 1.181 110 A CA 1.896 53.944 52.037 0.018 0.000 0.623 110 A CB -0.526 18.484 19.000 0.017 0.000 0.818 110 A HN 0.322 nan 8.150 nan 0.000 0.443 111 D N -0.153 120.258 120.400 0.017 0.000 2.097 111 D HA -0.079 4.562 4.640 0.001 0.000 0.197 111 D C 1.079 177.390 176.300 0.019 0.000 0.984 111 D CA 0.994 55.005 54.000 0.018 0.000 0.826 111 D CB -0.178 40.631 40.800 0.015 0.000 0.973 111 D HN 0.627 nan 8.370 nan 0.000 0.460 115 K N 0.716 121.144 120.400 0.047 0.000 2.057 115 K HA 0.128 4.449 4.320 0.001 0.000 0.206 115 K C 1.658 178.314 176.600 0.093 0.000 1.050 115 K CA 1.537 57.861 56.287 0.061 0.000 0.935 115 K CB -0.262 32.263 32.500 0.042 0.000 0.715 115 K HN 0.497 nan 8.250 nan 0.000 0.439 116 L N 0.536 121.804 121.223 0.075 0.000 2.083 116 L HA -0.194 4.147 4.340 0.001 0.000 0.209 116 L C 2.550 179.519 176.870 0.165 0.000 1.083 116 L CA 1.063 55.968 54.840 0.109 0.000 0.752 116 L CB -0.598 41.497 42.059 0.061 0.000 0.899 116 L HN 0.242 nan 8.230 nan 0.000 0.433 117 A N -0.033 122.854 122.820 0.111 0.000 1.930 117 A HA -0.201 4.120 4.320 0.001 0.000 0.217 117 A C 2.283 179.927 177.584 0.100 0.000 1.175 117 A CA 1.291 53.386 52.037 0.097 0.000 0.627 117 A CB -0.612 18.425 19.000 0.061 0.000 0.815 117 A HN 0.364 nan 8.150 nan 0.000 0.443 118 L N -1.705 119.580 121.223 0.102 0.000 2.012 118 L HA -0.172 4.169 4.340 0.001 0.000 0.210 118 L C 2.381 179.322 176.870 0.118 0.000 1.073 118 L CA 2.141 57.035 54.840 0.089 0.000 0.748 118 L CB -0.334 41.778 42.059 0.088 0.000 0.891 118 L HN 0.509 nan 8.230 nan 0.000 0.431 119 F N -0.246 119.736 119.950 0.053 0.000 2.102 119 F HA -0.249 4.280 4.527 0.002 0.000 0.298 119 F C 2.498 178.397 175.800 0.166 0.000 1.105 119 F CA 1.963 60.019 58.000 0.094 0.000 1.239 119 F CB -0.372 38.663 39.000 0.058 0.000 0.991 119 F HN -0.001 nan 8.300 nan 0.000 0.474 120 S N 0.105 115.915 115.700 0.183 0.000 2.419 120 S HA -0.200 4.271 4.470 0.001 0.000 0.233 120 S C 1.673 176.296 174.600 0.039 0.000 1.016 120 S CA 1.297 59.575 58.200 0.129 0.000 0.974 120 S CB -0.490 62.808 63.200 0.163 0.000 0.786 120 S HN 0.524 nan 8.310 nan 0.000 0.492 121 E N 0.600 120.796 120.200 -0.008 0.000 2.267 121 E HA -0.112 4.239 4.350 0.001 0.000 0.197 121 E C 1.989 178.504 176.600 -0.142 0.000 0.998 121 E CA 0.816 57.186 56.400 -0.051 0.000 0.830 121 E CB -0.262 29.414 29.700 -0.041 0.000 0.751 121 E HN 0.581 nan 8.360 nan 0.000 0.491 122 G N -0.370 108.274 108.800 -0.260 0.000 2.920 122 G HA2 0.032 3.992 3.960 0.001 0.000 0.208 122 G HA3 0.032 3.992 3.960 0.001 0.000 0.208 122 G C 0.069 174.429 174.900 -0.900 0.000 1.159 122 G CA 0.037 44.797 45.100 -0.567 0.000 0.784 122 G HN -0.009 nan 8.290 nan 0.000 0.535 123 F N -0.291 119.527 119.950 -0.219 0.000 2.613 123 F HA 0.485 5.012 4.527 0.001 0.000 0.314 123 F C 0.523 176.275 175.800 -0.080 0.000 1.075 123 F CA -1.239 56.673 58.000 -0.147 0.000 0.945 123 F CB 1.667 40.569 39.000 -0.164 0.000 1.310 123 F HN -0.040 nan 8.300 nan 0.000 0.467 124 S N -0.414 115.367 115.700 0.136 0.000 2.603 124 S HA 0.193 4.663 4.470 0.001 0.000 0.268 124 S C 1.028 175.690 174.600 0.104 0.000 1.317 124 S CA -0.026 58.224 58.200 0.083 0.000 1.012 124 S CB 1.270 64.507 63.200 0.063 0.000 0.926 124 S HN 0.781 nan 8.310 nan 0.000 0.539 125 S N 1.085 116.826 115.700 0.069 0.000 2.419 125 S HA -0.107 4.364 4.470 0.001 0.000 0.233 125 S C 1.663 176.303 174.600 0.066 0.000 1.016 125 S CA 0.939 59.177 58.200 0.064 0.000 0.974 125 S CB -0.999 62.226 63.200 0.041 0.000 0.786 125 S HN 0.575 nan 8.310 nan 0.000 0.492 126 V N 2.400 122.352 119.914 0.063 0.000 2.295 126 V HA -0.196 3.925 4.120 0.001 0.000 0.246 126 V C 2.770 178.913 176.094 0.082 0.000 1.049 126 V CA 2.227 64.564 62.300 0.062 0.000 1.024 126 V CB -0.855 30.998 31.823 0.051 0.000 0.648 126 V HN 0.551 nan 8.190 nan 0.000 0.447 127 E N -0.034 120.228 120.200 0.103 0.000 2.051 127 E HA -0.208 4.143 4.350 0.001 0.000 0.192 127 E C 2.206 178.870 176.600 0.107 0.000 0.991 127 E CA 1.395 57.867 56.400 0.120 0.000 0.799 127 E CB -0.226 29.588 29.700 0.190 0.000 0.748 127 E HN 0.511 nan 8.360 nan 0.000 0.449 128 L N 0.471 121.753 121.223 0.099 0.000 2.093 128 L HA -0.142 4.199 4.340 0.001 0.000 0.208 128 L C 2.544 179.515 176.870 0.168 0.000 1.085 128 L CA 1.043 55.949 54.840 0.111 0.000 0.755 128 L CB -0.490 41.626 42.059 0.095 0.000 0.904 128 L HN 0.143 nan 8.230 nan 0.000 0.435 129 T N -0.016 114.608 114.554 0.117 0.000 2.746 129 T HA -0.145 4.205 4.350 0.001 0.000 0.267 129 T C 2.064 176.845 174.700 0.136 0.000 1.039 129 T CA 1.302 63.466 62.100 0.107 0.000 1.142 129 T CB -0.187 68.717 68.868 0.059 0.000 0.866 129 T HN 0.439 nan 8.240 nan 0.000 0.444 130 A N 0.644 123.533 122.820 0.115 0.000 1.883 130 A HA -0.132 4.189 4.320 0.001 0.000 0.217 130 A C 2.072 179.718 177.584 0.104 0.000 1.186 130 A CA 1.735 53.828 52.037 0.093 0.000 0.624 130 A CB -1.115 17.935 19.000 0.084 0.000 0.822 130 A HN 0.595 nan 8.150 nan 0.000 0.444 131 Y N -0.010 120.307 120.300 0.029 0.000 2.128 131 Y HA -0.313 4.237 4.550 0.001 0.000 0.284 131 Y C 2.509 178.432 175.900 0.039 0.000 1.154 131 Y CA 2.467 60.575 58.100 0.013 0.000 1.149 131 Y CB -0.615 37.835 38.460 -0.017 0.000 0.976 131 Y HN 0.605 nan 8.280 nan 0.000 0.505 132 H N 0.653 119.709 119.070 -0.024 0.000 2.319 132 H HA -0.191 4.366 4.556 0.001 0.000 0.299 132 H C 2.322 177.567 175.328 -0.137 0.000 1.092 132 H CA 2.139 58.126 56.048 -0.101 0.000 1.302 132 H CB -0.188 29.586 29.762 0.020 0.000 1.373 132 H HN 0.401 nan 8.280 nan 0.000 0.497 133 K N 0.306 120.710 120.400 0.006 0.000 2.026 133 K HA -0.097 4.223 4.320 0.001 0.000 0.208 133 K C 2.285 178.795 176.600 -0.149 0.000 1.048 133 K CA 1.596 57.854 56.287 -0.047 0.000 0.929 133 K CB 0.024 32.541 32.500 0.029 0.000 0.713 133 K HN 0.140 nan 8.250 nan 0.000 0.439 134 V N 1.161 120.982 119.914 -0.155 0.000 2.358 134 V HA -0.223 3.898 4.120 0.001 0.000 0.246 134 V C 2.498 178.448 176.094 -0.240 0.000 1.047 134 V CA 1.972 64.169 62.300 -0.173 0.000 1.035 134 V CB -0.557 31.189 31.823 -0.129 0.000 0.658 134 V HN 0.432 nan 8.190 nan 0.000 0.452 135 Q N 0.340 119.905 119.800 -0.391 0.000 2.045 135 Q HA -0.218 4.123 4.340 0.001 0.000 0.206 135 Q C 2.067 177.907 176.000 -0.267 0.000 0.991 135 Q CA 2.205 57.765 55.803 -0.405 0.000 0.851 135 Q CB -0.422 27.931 28.738 -0.640 0.000 0.911 135 Q HN 0.595 nan 8.270 nan 0.000 0.418 136 L N -0.475 120.555 121.223 -0.320 0.000 2.093 136 L HA -0.086 4.255 4.340 0.001 0.000 0.208 136 L C 2.447 179.235 176.870 -0.137 0.000 1.085 136 L CA 0.907 55.604 54.840 -0.238 0.000 0.755 136 L CB -0.856 41.010 42.059 -0.321 0.000 0.904 136 L HN 0.361 nan 8.230 nan 0.000 0.435 137 A N 0.371 123.108 122.820 -0.139 0.000 1.902 137 A HA -0.162 4.159 4.320 0.001 0.000 0.217 137 A C 2.274 179.812 177.584 -0.077 0.000 1.181 137 A CA 1.289 53.268 52.037 -0.096 0.000 0.623 137 A CB -0.627 18.306 19.000 -0.112 0.000 0.818 137 A HN 0.329 nan 8.150 nan 0.000 0.443 138 L N -0.656 120.507 121.223 -0.099 0.000 2.046 138 L HA -0.187 4.154 4.340 0.001 0.000 0.208 138 L C 2.840 179.761 176.870 0.084 0.000 1.077 138 L CA 1.830 56.631 54.840 -0.064 0.000 0.747 138 L CB -0.926 41.150 42.059 0.028 0.000 0.896 138 L HN 0.375 nan 8.230 nan 0.000 0.432 139 T N -0.975 113.625 114.554 0.076 0.000 2.665 139 T HA -0.286 4.065 4.350 0.001 0.000 0.268 139 T C 2.025 176.777 174.700 0.087 0.000 1.035 139 T CA 1.618 63.781 62.100 0.105 0.000 1.151 139 T CB -0.226 68.653 68.868 0.019 0.000 0.862 139 T HN 0.179 nan 8.240 nan 0.000 0.438 140 R N -0.023 120.497 120.500 0.033 0.000 2.073 140 R HA -0.027 4.314 4.340 0.001 0.000 0.234 140 R C 2.094 178.403 176.300 0.016 0.000 1.134 140 R CA 1.366 57.477 56.100 0.018 0.000 0.952 140 R CB -0.666 29.637 30.300 0.006 0.000 0.850 140 R HN 0.413 nan 8.270 nan 0.000 0.433 141 F N -0.182 119.669 119.950 -0.164 0.000 2.095 141 F HA -0.202 4.326 4.527 0.001 0.000 0.298 141 F C 1.502 177.165 175.800 -0.228 0.000 1.104 141 F CA 1.544 59.386 58.000 -0.264 0.000 1.232 141 F CB -0.295 38.434 39.000 -0.453 0.000 0.987 141 F HN -0.034 nan 8.300 nan 0.000 0.475 142 F N 0.431 120.362 119.950 -0.032 0.000 2.206 142 F HA 0.041 4.569 4.527 0.002 0.000 0.298 142 F C 2.579 178.300 175.800 -0.132 0.000 1.090 142 F CA 0.876 58.805 58.000 -0.119 0.000 1.323 142 F CB -1.596 37.412 39.000 0.014 0.000 1.028 142 F HN 0.067 nan 8.300 nan 0.000 0.492 143 A N 0.234 123.105 122.820 0.085 0.000 1.892 143 A HA -0.226 4.094 4.320 0.001 0.000 0.218 143 A C 2.018 179.576 177.584 -0.043 0.000 1.188 143 A CA 2.277 54.325 52.037 0.017 0.000 0.631 143 A CB -0.894 18.113 19.000 0.012 0.000 0.822 143 A HN 0.278 nan 8.150 nan 0.000 0.447 144 D N -0.090 120.249 120.400 -0.101 0.000 2.117 144 D HA -0.089 4.552 4.640 0.001 0.000 0.198 144 D C 1.976 178.177 176.300 -0.164 0.000 0.982 144 D CA 0.946 54.866 54.000 -0.132 0.000 0.828 144 D CB -0.391 40.315 40.800 -0.157 0.000 0.967 144 D HN 0.453 nan 8.370 nan 0.000 0.464 145 L N 0.668 121.740 121.223 -0.252 0.000 2.042 145 L HA -0.175 4.166 4.340 0.001 0.000 0.210 145 L C 2.505 179.320 176.870 -0.091 0.000 1.076 145 L CA 1.236 55.952 54.840 -0.206 0.000 0.749 145 L CB -0.426 41.486 42.059 -0.244 0.000 0.893 145 L HN -0.007 nan 8.230 nan 0.000 0.432 146 A N -0.571 122.217 122.820 -0.052 0.000 1.933 146 A HA -0.175 4.146 4.320 0.001 0.000 0.218 146 A C 2.342 179.906 177.584 -0.034 0.000 1.175 146 A CA 1.395 53.416 52.037 -0.028 0.000 0.628 146 A CB -0.254 18.740 19.000 -0.011 0.000 0.814 146 A HN 0.201 nan 8.150 nan 0.000 0.444 147 K N -0.584 119.791 120.400 -0.041 0.000 2.167 147 K HA -0.035 4.286 4.320 0.001 0.000 0.203 147 K C 1.269 177.845 176.600 -0.039 0.000 1.052 147 K CA 1.442 57.707 56.287 -0.037 0.000 0.956 147 K CB 0.005 32.484 32.500 -0.035 0.000 0.735 147 K HN 0.693 nan 8.250 nan 0.000 0.451 148 E N -0.929 119.240 120.200 -0.052 0.000 2.485 148 E HA 0.174 4.525 4.350 0.001 0.000 0.213 148 E C 0.036 176.608 176.600 -0.047 0.000 0.923 148 E CA -0.221 56.149 56.400 -0.049 0.000 1.054 148 E CB 1.136 30.801 29.700 -0.059 0.000 1.077 148 E HN 0.089 nan 8.360 nan 0.000 0.509 149 A N 0.000 122.788 122.820 -0.053 0.000 2.254 149 A HA 0.000 4.321 4.320 0.001 0.000 0.244 149 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 149 A CB 0.000 18.965 19.000 -0.057 0.000 0.831 149 A HN 0.000 nan 8.150 nan 0.000 0.486