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 1wnw_1_A DATA FIRST_RESID 6 DATA SEQUENCE AGLAVELKQS TAQAHEKAEH STFMSDLLKG RLGVAEFTRL QEQAWLFYTA DATA SEQUENCE LEQAVDAVRA SGFAESLLDP ALNRAEVLAR DLDKLNGSSE WRSRITASPA DATA SEQUENCE VIDYVNRLEE IRDNVDGPAL VAHHYVRYLG NLSGGQVIAR MMQRHYGVDP DATA SEQUENCE EALGFYHFEG IAKLKVYKDE YREKLNNLEL SDEQREHLLK EATDAFVFNH DATA SEQUENCE QVFADLGK 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.580 177.584 -0.006 0.000 1.274 6 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 6 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 7 G N 0.245 109.040 108.800 -0.008 0.000 2.661 7 G HA2 0.351 4.322 3.960 0.017 0.000 0.272 7 G HA3 0.351 4.322 3.960 0.017 0.000 0.272 7 G C 1.025 175.914 174.900 -0.019 0.000 1.296 7 G CA 0.297 45.390 45.100 -0.013 0.000 0.998 7 G HN 1.479 nan 8.290 nan 0.000 0.553 8 L N 0.518 121.725 121.223 -0.027 0.000 2.046 8 L HA -0.016 4.334 4.340 0.017 0.000 0.208 8 L C 3.096 179.928 176.870 -0.063 0.000 1.077 8 L CA 2.769 57.583 54.840 -0.044 0.000 0.747 8 L CB -0.939 41.093 42.059 -0.046 0.000 0.896 8 L HN 0.593 nan 8.230 nan 0.000 0.432 9 A N -1.186 121.612 122.820 -0.036 0.000 1.883 9 A HA -0.192 4.138 4.320 0.017 0.000 0.217 9 A C 2.290 179.872 177.584 -0.003 0.000 1.186 9 A CA 2.232 54.264 52.037 -0.009 0.000 0.624 9 A CB -1.198 17.834 19.000 0.052 0.000 0.822 9 A HN 0.305 nan 8.150 nan 0.000 0.444 10 V N -0.161 119.755 119.914 0.003 0.000 2.407 10 V HA -0.249 3.881 4.120 0.017 0.000 0.248 10 V C 2.518 178.607 176.094 -0.007 0.000 1.055 10 V CA 2.366 64.671 62.300 0.009 0.000 1.049 10 V CB -0.617 31.211 31.823 0.008 0.000 0.662 10 V HN 0.801 nan 8.190 nan 0.000 0.455 11 E N -0.116 120.068 120.200 -0.027 0.000 2.107 11 E HA -0.159 4.201 4.350 0.017 0.000 0.191 11 E C 2.239 178.808 176.600 -0.052 0.000 0.982 11 E CA 0.889 57.270 56.400 -0.031 0.000 0.809 11 E CB -0.099 29.582 29.700 -0.031 0.000 0.756 11 E HN 0.546 nan 8.360 nan 0.000 0.459 12 L N 0.950 122.103 121.223 -0.116 0.000 1.989 12 L HA -0.248 4.102 4.340 0.017 0.000 0.211 12 L C 2.780 179.632 176.870 -0.029 0.000 1.071 12 L CA 1.807 56.521 54.840 -0.210 0.000 0.749 12 L CB -0.453 41.202 42.059 -0.673 0.000 0.890 12 L HN 0.140 nan 8.230 nan 0.000 0.431 13 K N -0.241 120.186 120.400 0.045 0.000 2.009 13 K HA -0.253 4.078 4.320 0.017 0.000 0.210 13 K C 2.163 178.796 176.600 0.056 0.000 1.049 13 K CA 1.765 58.130 56.287 0.129 0.000 0.929 13 K CB -0.080 32.490 32.500 0.116 0.000 0.714 13 K HN 0.330 nan 8.250 nan 0.000 0.440 14 Q N -0.275 119.539 119.800 0.023 0.000 2.084 14 Q HA -0.151 4.199 4.340 0.017 0.000 0.202 14 Q C 2.258 178.255 176.000 -0.005 0.000 0.978 14 Q CA 1.704 57.511 55.803 0.006 0.000 0.844 14 Q CB -0.131 28.608 28.738 0.001 0.000 0.898 14 Q HN 0.276 nan 8.270 nan 0.000 0.426 15 S N -0.080 115.617 115.700 -0.005 0.000 2.423 15 S HA -0.098 4.383 4.470 0.017 0.000 0.231 15 S C 1.799 176.382 174.600 -0.028 0.000 1.014 15 S CA 1.542 59.734 58.200 -0.013 0.000 0.965 15 S CB -0.060 63.134 63.200 -0.010 0.000 0.785 15 S HN 0.603 nan 8.310 nan 0.000 0.495 16 T N -2.065 112.473 114.554 -0.027 0.000 3.044 16 T HA 0.571 4.931 4.350 0.017 0.000 0.260 16 T C 1.554 176.121 174.700 -0.221 0.000 1.019 16 T CA 0.444 62.455 62.100 -0.148 0.000 0.921 16 T CB 0.305 69.146 68.868 -0.045 0.000 1.053 16 T HN 0.256 nan 8.240 nan 0.000 0.533 17 A N 1.980 124.749 122.820 -0.084 0.000 1.908 17 A HA -0.158 4.172 4.320 0.017 0.000 0.218 17 A C 2.398 179.951 177.584 -0.051 0.000 1.181 17 A CA 1.857 53.868 52.037 -0.044 0.000 0.627 17 A CB -0.832 18.163 19.000 -0.009 0.000 0.818 17 A HN 0.612 nan 8.150 nan 0.000 0.445 18 Q N -0.575 119.180 119.800 -0.075 0.000 2.084 18 Q HA -0.106 4.245 4.340 0.017 0.000 0.202 18 Q C 2.137 178.072 176.000 -0.108 0.000 0.978 18 Q CA 1.685 57.451 55.803 -0.063 0.000 0.844 18 Q CB -0.368 28.335 28.738 -0.060 0.000 0.898 18 Q HN 0.588 nan 8.270 nan 0.000 0.426 19 A N 0.429 123.109 122.820 -0.235 0.000 1.933 19 A HA -0.231 4.100 4.320 0.017 0.000 0.218 19 A C 2.034 179.400 177.584 -0.363 0.000 1.175 19 A CA 1.535 53.375 52.037 -0.329 0.000 0.628 19 A CB -1.006 17.704 19.000 -0.483 0.000 0.814 19 A HN 0.647 nan 8.150 nan 0.000 0.444 20 H N -0.433 118.312 119.070 -0.541 0.000 2.353 20 H HA -0.090 4.478 4.556 0.020 0.000 0.300 20 H C 1.679 177.021 175.328 0.023 0.000 1.090 20 H CA 1.749 57.681 56.048 -0.193 0.000 1.327 20 H CB 0.139 29.847 29.762 -0.089 0.000 1.383 20 H HN 0.366 nan 8.280 nan 0.000 0.508 21 E N 0.972 121.216 120.200 0.073 0.000 2.106 21 E HA -0.082 4.278 4.350 0.017 0.000 0.192 21 E C 2.283 178.988 176.600 0.175 0.000 0.984 21 E CA 0.559 57.035 56.400 0.126 0.000 0.806 21 E CB -0.075 29.716 29.700 0.152 0.000 0.750 21 E HN 0.481 nan 8.360 nan 0.000 0.458 22 K N 0.282 120.753 120.400 0.118 0.000 2.148 22 K HA -0.003 4.327 4.320 0.017 0.000 0.204 22 K C 2.042 178.783 176.600 0.235 0.000 1.050 22 K CA 0.951 57.342 56.287 0.173 0.000 0.942 22 K CB -0.039 32.500 32.500 0.066 0.000 0.724 22 K HN 0.036 nan 8.250 nan 0.000 0.446 23 A N 1.673 124.601 122.820 0.179 0.000 1.933 23 A HA -0.186 4.144 4.320 0.017 0.000 0.218 23 A C 1.769 179.468 177.584 0.191 0.000 1.175 23 A CA 1.356 53.562 52.037 0.282 0.000 0.628 23 A CB -0.297 18.859 19.000 0.259 0.000 0.814 23 A HN 0.295 nan 8.150 nan 0.000 0.444 24 E N -1.152 119.037 120.200 -0.019 0.000 2.268 24 E HA -0.172 4.188 4.350 0.017 0.000 0.195 24 E C 0.697 177.187 176.600 -0.183 0.000 0.995 24 E CA 1.136 57.446 56.400 -0.150 0.000 0.836 24 E CB -0.164 29.359 29.700 -0.294 0.000 0.763 24 E HN 0.883 nan 8.360 nan 0.000 0.491 25 H N -0.458 118.654 119.070 0.069 0.000 2.505 25 H HA 0.110 4.675 4.556 0.015 0.000 0.286 25 H C 0.279 175.656 175.328 0.081 0.000 1.072 25 H CA -0.263 55.819 56.048 0.058 0.000 1.141 25 H CB 0.533 30.329 29.762 0.056 0.000 1.550 25 H HN -0.026 nan 8.280 nan 0.000 0.547 26 S N -0.548 115.273 115.700 0.202 0.000 2.573 26 S HA -0.036 4.444 4.470 0.017 0.000 0.277 26 S C 1.475 176.120 174.600 0.075 0.000 1.346 26 S CA -0.061 58.243 58.200 0.174 0.000 1.034 26 S CB 1.441 64.781 63.200 0.234 0.000 0.879 26 S HN 0.238 nan 8.310 nan 0.000 0.528 27 T N 1.817 116.420 114.554 0.082 0.000 2.746 27 T HA -0.096 4.264 4.350 0.017 0.000 0.267 27 T C 1.181 175.889 174.700 0.013 0.000 1.039 27 T CA 1.765 63.895 62.100 0.049 0.000 1.142 27 T CB -0.628 68.278 68.868 0.063 0.000 0.866 27 T HN 0.641 nan 8.240 nan 0.000 0.444 28 F N 1.439 121.329 119.950 -0.100 0.000 2.069 28 F HA -0.118 4.416 4.527 0.012 0.000 0.298 28 F C 2.301 177.953 175.800 -0.247 0.000 1.113 28 F CA 1.525 59.435 58.000 -0.150 0.000 1.214 28 F CB -0.365 38.549 39.000 -0.143 0.000 0.978 28 F HN 0.032 nan 8.300 nan 0.000 0.474 29 M N -0.255 119.129 119.600 -0.359 0.000 2.156 29 M HA -0.085 4.405 4.480 0.017 0.000 0.264 29 M C 2.497 178.624 176.300 -0.289 0.000 1.067 29 M CA 1.924 56.938 55.300 -0.477 0.000 1.131 29 M CB -0.938 31.251 32.600 -0.684 0.000 1.368 29 M HN 0.210 nan 8.290 nan 0.000 0.416 30 S N 0.055 115.645 115.700 -0.183 0.000 2.353 30 S HA -0.194 4.286 4.470 0.017 0.000 0.222 30 S C 1.681 176.197 174.600 -0.140 0.000 1.035 30 S CA 2.044 60.178 58.200 -0.111 0.000 1.025 30 S CB -0.604 62.581 63.200 -0.024 0.000 0.902 30 S HN 0.576 nan 8.310 nan 0.000 0.440 31 D N 0.829 121.127 120.400 -0.169 0.000 2.123 31 D HA -0.081 4.569 4.640 0.017 0.000 0.196 31 D C 1.887 178.053 176.300 -0.223 0.000 0.992 31 D CA 0.953 54.844 54.000 -0.183 0.000 0.833 31 D CB -0.568 40.124 40.800 -0.180 0.000 0.954 31 D HN 0.341 nan 8.370 nan 0.000 0.455 32 L N 0.434 121.453 121.223 -0.340 0.000 1.994 32 L HA -0.102 4.248 4.340 0.017 0.000 0.208 32 L C 2.157 178.977 176.870 -0.082 0.000 1.071 32 L CA 1.489 56.185 54.840 -0.239 0.000 0.745 32 L CB -0.524 41.293 42.059 -0.404 0.000 0.892 32 L HN 0.052 nan 8.230 nan 0.000 0.431 33 L N -0.256 120.895 121.223 -0.120 0.000 2.201 33 L HA -0.170 4.180 4.340 0.017 0.000 0.212 33 L C 2.296 179.112 176.870 -0.090 0.000 1.105 33 L CA 1.466 56.268 54.840 -0.063 0.000 0.775 33 L CB -0.617 41.410 42.059 -0.053 0.000 0.913 33 L HN 0.431 nan 8.230 nan 0.000 0.440 34 K N 0.034 120.321 120.400 -0.189 0.000 2.444 34 K HA 0.139 4.469 4.320 0.017 0.000 0.193 34 K C 1.160 177.344 176.600 -0.694 0.000 1.024 34 K CA 0.742 56.880 56.287 -0.248 0.000 1.077 34 K CB 0.352 32.779 32.500 -0.121 0.000 0.833 34 K HN 0.160 nan 8.250 nan 0.000 0.517 35 G N 1.933 110.203 108.800 -0.883 0.000 2.175 35 G HA2 -0.280 3.690 3.960 0.017 0.000 0.244 35 G HA3 -0.280 3.690 3.960 0.017 0.000 0.244 35 G C 0.784 175.565 174.900 -0.199 0.000 0.982 35 G CA 0.211 44.770 45.100 -0.901 0.000 0.641 35 G HN 0.392 nan 8.290 nan 0.000 0.527 36 R N -0.469 119.951 120.500 -0.133 0.000 2.236 36 R HA 0.335 4.686 4.340 0.017 0.000 0.208 36 R C 1.859 178.138 176.300 -0.035 0.000 1.036 36 R CA 0.745 56.805 56.100 -0.068 0.000 1.001 36 R CB -0.018 30.230 30.300 -0.087 0.000 0.896 36 R HN 0.483 nan 8.270 nan 0.000 0.464 37 L N -1.504 119.708 121.223 -0.019 0.000 2.644 37 L HA 0.551 4.902 4.340 0.017 0.000 0.187 37 L C 0.853 177.551 176.870 -0.286 0.000 1.767 37 L CA -0.500 54.256 54.840 -0.140 0.000 3.065 37 L CB 0.093 42.008 42.059 -0.240 0.000 2.923 37 L HN 0.141 nan 8.230 nan 0.000 0.799 38 G N -1.750 106.619 108.800 -0.718 0.000 2.349 38 G HA2 0.327 4.297 3.960 0.017 0.000 0.294 38 G HA3 0.327 4.297 3.960 0.017 0.000 0.294 38 G C -0.173 174.259 174.900 -0.780 0.000 1.380 38 G CA -0.296 44.259 45.100 -0.908 0.000 0.811 38 G HN 0.064 nan 8.290 nan 0.000 0.519 39 V N 0.897 120.532 119.914 -0.465 0.000 2.490 39 V HA -0.081 4.050 4.120 0.017 0.000 0.250 39 V C 3.181 179.252 176.094 -0.040 0.000 1.061 39 V CA 3.083 65.293 62.300 -0.149 0.000 1.064 39 V CB -0.982 30.827 31.823 -0.025 0.000 0.670 39 V HN 1.040 nan 8.190 nan 0.000 0.461 40 A N 0.178 122.949 122.820 -0.082 0.000 1.877 40 A HA -0.236 4.094 4.320 0.017 0.000 0.216 40 A C 2.163 179.739 177.584 -0.012 0.000 1.186 40 A CA 1.987 53.999 52.037 -0.041 0.000 0.620 40 A CB -0.459 18.517 19.000 -0.040 0.000 0.822 40 A HN 0.545 nan 8.150 nan 0.000 0.443 41 E N -1.061 119.130 120.200 -0.014 0.000 2.072 41 E HA -0.121 4.239 4.350 0.017 0.000 0.191 41 E C 1.631 178.350 176.600 0.198 0.000 0.985 41 E CA 1.194 57.657 56.400 0.105 0.000 0.801 41 E CB -0.402 29.334 29.700 0.060 0.000 0.750 41 E HN 0.628 nan 8.360 nan 0.000 0.452 42 F N 1.445 121.369 119.950 -0.044 0.000 2.120 42 F HA -0.261 4.276 4.527 0.016 0.000 0.300 42 F C 2.024 177.818 175.800 -0.011 0.000 1.095 42 F CA 1.759 59.763 58.000 0.006 0.000 1.249 42 F CB -0.630 38.348 39.000 -0.036 0.000 0.995 42 F HN -0.051 nan 8.300 nan 0.000 0.480 43 T N 1.015 115.473 114.554 -0.160 0.000 2.821 43 T HA -0.132 4.228 4.350 0.017 0.000 0.267 43 T C 2.049 176.585 174.700 -0.273 0.000 1.046 43 T CA 1.128 63.050 62.100 -0.297 0.000 1.139 43 T CB -0.167 68.606 68.868 -0.159 0.000 0.871 43 T HN 0.131 nan 8.240 nan 0.000 0.454 44 R N 0.910 121.332 120.500 -0.130 0.000 2.096 44 R HA 0.053 4.403 4.340 0.017 0.000 0.235 44 R C 2.381 178.602 176.300 -0.131 0.000 1.127 44 R CA 0.752 56.792 56.100 -0.099 0.000 0.968 44 R CB -1.278 29.008 30.300 -0.024 0.000 0.861 44 R HN 0.358 nan 8.270 nan 0.000 0.440 45 L N 1.586 122.746 121.223 -0.104 0.000 2.017 45 L HA -0.147 4.203 4.340 0.017 0.000 0.208 45 L C 2.047 178.762 176.870 -0.257 0.000 1.073 45 L CA 1.829 56.615 54.840 -0.091 0.000 0.745 45 L CB -0.495 41.633 42.059 0.114 0.000 0.894 45 L HN 0.016 nan 8.230 nan 0.000 0.432 46 Q N 0.029 119.538 119.800 -0.484 0.000 2.167 46 Q HA -0.194 4.156 4.340 0.017 0.000 0.202 46 Q C 2.134 177.864 176.000 -0.449 0.000 0.970 46 Q CA 1.673 57.114 55.803 -0.603 0.000 0.855 46 Q CB -0.240 28.017 28.738 -0.802 0.000 0.911 46 Q HN 0.700 nan 8.270 nan 0.000 0.438 47 E N 0.253 120.235 120.200 -0.363 0.000 2.051 47 E HA -0.174 4.186 4.350 0.017 0.000 0.192 47 E C 2.093 178.647 176.600 -0.077 0.000 0.991 47 E CA 0.782 57.044 56.400 -0.229 0.000 0.799 47 E CB 0.123 29.716 29.700 -0.179 0.000 0.748 47 E HN 0.263 nan 8.360 nan 0.000 0.449 48 Q N 0.160 119.893 119.800 -0.111 0.000 2.084 48 Q HA -0.120 4.230 4.340 0.017 0.000 0.202 48 Q C 2.246 178.020 176.000 -0.378 0.000 0.978 48 Q CA 1.443 57.202 55.803 -0.073 0.000 0.844 48 Q CB -0.490 28.270 28.738 0.038 0.000 0.898 48 Q HN 0.269 nan 8.270 nan 0.000 0.426 49 A N 0.010 122.452 122.820 -0.630 0.000 1.940 49 A HA -0.193 4.137 4.320 0.017 0.000 0.219 49 A C 1.897 179.075 177.584 -0.677 0.000 1.176 49 A CA 1.363 52.668 52.037 -1.219 0.000 0.631 49 A CB -1.086 17.471 19.000 -0.738 0.000 0.814 49 A HN 0.550 nan 8.150 nan 0.000 0.446 50 W N 0.708 121.717 121.300 -0.486 0.000 2.338 50 W HA -0.181 4.486 4.660 0.013 0.000 0.304 50 W C 1.738 178.164 176.519 -0.154 0.000 1.212 50 W CA 1.982 59.174 57.345 -0.254 0.000 1.264 50 W CB -0.315 29.025 29.460 -0.200 0.000 1.142 50 W HN 0.275 nan 8.180 nan 0.000 0.512 51 L N 0.012 121.156 121.223 -0.132 0.000 1.989 51 L HA -0.235 4.116 4.340 0.017 0.000 0.211 51 L C 2.615 179.325 176.870 -0.268 0.000 1.071 51 L CA 2.101 56.807 54.840 -0.223 0.000 0.749 51 L CB -1.458 40.608 42.059 0.011 0.000 0.890 51 L HN 0.170 nan 8.230 nan 0.000 0.431 52 F N -2.429 117.374 119.950 -0.245 0.000 2.293 52 F HA -0.070 4.464 4.527 0.011 0.000 0.297 52 F C 2.170 177.687 175.800 -0.471 0.000 1.089 52 F CA 0.390 58.123 58.000 -0.445 0.000 1.377 52 F CB -1.305 37.334 39.000 -0.603 0.000 1.051 52 F HN -0.108 nan 8.300 nan 0.000 0.511 53 Y N 1.508 121.638 120.300 -0.282 0.000 2.293 53 Y HA -0.128 4.431 4.550 0.015 0.000 0.291 53 Y C 2.634 178.397 175.900 -0.229 0.000 1.137 53 Y CA 1.896 59.888 58.100 -0.180 0.000 1.202 53 Y CB -0.873 37.500 38.460 -0.145 0.000 0.990 53 Y HN 0.110 nan 8.280 nan 0.000 0.537 54 T N -0.213 114.170 114.554 -0.285 0.000 2.652 54 T HA -0.270 4.090 4.350 0.017 0.000 0.267 54 T C 2.229 176.791 174.700 -0.229 0.000 1.039 54 T CA 1.510 63.392 62.100 -0.364 0.000 1.153 54 T CB -0.663 67.764 68.868 -0.736 0.000 0.863 54 T HN 0.448 nan 8.240 nan 0.000 0.428 55 A N 1.301 123.970 122.820 -0.252 0.000 1.877 55 A HA -0.038 4.292 4.320 0.017 0.000 0.216 55 A C 2.261 179.732 177.584 -0.189 0.000 1.186 55 A CA 1.497 53.404 52.037 -0.217 0.000 0.620 55 A CB -0.912 17.929 19.000 -0.265 0.000 0.822 55 A HN 0.415 nan 8.150 nan 0.000 0.443 56 L N 0.210 121.305 121.223 -0.213 0.000 2.042 56 L HA -0.185 4.165 4.340 0.017 0.000 0.210 56 L C 2.015 178.891 176.870 0.010 0.000 1.076 56 L CA 2.590 57.340 54.840 -0.149 0.000 0.749 56 L CB -0.684 41.254 42.059 -0.202 0.000 0.893 56 L HN 0.537 nan 8.230 nan 0.000 0.432 57 E N -1.281 118.948 120.200 0.048 0.000 2.358 57 E HA -0.173 4.187 4.350 0.017 0.000 0.195 57 E C 2.086 178.718 176.600 0.053 0.000 1.010 57 E CA 0.671 57.139 56.400 0.113 0.000 0.856 57 E CB -0.025 29.765 29.700 0.149 0.000 0.795 57 E HN 0.671 nan 8.360 nan 0.000 0.504 58 Q N 0.202 120.000 119.800 -0.004 0.000 2.123 58 Q HA -0.079 4.272 4.340 0.017 0.000 0.199 58 Q C 2.205 178.203 176.000 -0.003 0.000 0.966 58 Q CA 1.250 57.045 55.803 -0.014 0.000 0.845 58 Q CB -0.048 28.661 28.738 -0.048 0.000 0.907 58 Q HN 0.222 nan 8.270 nan 0.000 0.439 59 A N 0.354 123.166 122.820 -0.013 0.000 1.929 59 A HA -0.092 4.239 4.320 0.017 0.000 0.216 59 A C 2.323 179.935 177.584 0.046 0.000 1.176 59 A CA 0.957 52.990 52.037 -0.006 0.000 0.628 59 A CB -0.548 18.425 19.000 -0.045 0.000 0.816 59 A HN 0.184 nan 8.150 nan 0.000 0.444 60 V N 0.793 120.765 119.914 0.097 0.000 2.295 60 V HA -0.265 3.865 4.120 0.017 0.000 0.246 60 V C 2.193 178.342 176.094 0.092 0.000 1.049 60 V CA 2.359 64.744 62.300 0.142 0.000 1.024 60 V CB -0.860 31.108 31.823 0.241 0.000 0.648 60 V HN 0.480 nan 8.190 nan 0.000 0.447 61 D N 0.370 120.814 120.400 0.073 0.000 2.123 61 D HA -0.151 4.499 4.640 0.017 0.000 0.196 61 D C 2.209 178.534 176.300 0.041 0.000 0.992 61 D CA 1.755 55.787 54.000 0.053 0.000 0.833 61 D CB -0.370 40.454 40.800 0.041 0.000 0.954 61 D HN 0.451 nan 8.370 nan 0.000 0.455 62 A N 0.435 123.275 122.820 0.032 0.000 1.873 62 A HA -0.124 4.207 4.320 0.017 0.000 0.215 62 A C 2.553 180.156 177.584 0.032 0.000 1.186 62 A CA 1.310 53.360 52.037 0.022 0.000 0.616 62 A CB -0.784 18.220 19.000 0.007 0.000 0.823 62 A HN 0.142 nan 8.150 nan 0.000 0.442 63 V N 0.257 120.196 119.914 0.043 0.000 2.295 63 V HA -0.268 3.863 4.120 0.017 0.000 0.246 63 V C 2.670 178.823 176.094 0.098 0.000 1.049 63 V CA 2.305 64.644 62.300 0.065 0.000 1.024 63 V CB -0.849 31.017 31.823 0.071 0.000 0.648 63 V HN 0.654 nan 8.190 nan 0.000 0.447 64 R N 0.325 120.872 120.500 0.078 0.000 2.083 64 R HA -0.193 4.157 4.340 0.017 0.000 0.237 64 R C 2.279 178.611 176.300 0.053 0.000 1.137 64 R CA 1.811 57.947 56.100 0.061 0.000 0.951 64 R CB -0.472 29.856 30.300 0.046 0.000 0.851 64 R HN 0.488 nan 8.270 nan 0.000 0.434 65 A N 0.488 123.335 122.820 0.046 0.000 1.972 65 A HA -0.162 4.168 4.320 0.017 0.000 0.219 65 A C 2.097 179.705 177.584 0.041 0.000 1.169 65 A CA 1.846 53.905 52.037 0.036 0.000 0.635 65 A CB -0.553 18.464 19.000 0.028 0.000 0.810 65 A HN 0.620 nan 8.150 nan 0.000 0.446 66 S N -1.702 114.030 115.700 0.054 0.000 2.515 66 S HA 0.300 4.780 4.470 0.017 0.000 0.231 66 S C 1.477 176.126 174.600 0.081 0.000 0.987 66 S CA 1.267 59.503 58.200 0.061 0.000 0.936 66 S CB -0.440 62.796 63.200 0.060 0.000 0.766 66 S HN 1.975 nan 8.310 nan 0.000 0.528 67 G N 0.187 109.038 108.800 0.086 0.000 2.141 67 G HA2 -0.243 3.727 3.960 0.017 0.000 0.231 67 G HA3 -0.243 3.727 3.960 0.017 0.000 0.231 67 G C -0.208 174.750 174.900 0.097 0.000 0.984 67 G CA -0.004 45.137 45.100 0.068 0.000 0.660 67 G HN 0.612 nan 8.290 nan 0.000 0.525 68 F N 1.365 121.305 119.950 -0.017 0.000 2.420 68 F HA 0.528 5.065 4.527 0.017 0.000 0.352 68 F C 1.155 176.929 175.800 -0.043 0.000 1.108 68 F CA 0.471 58.458 58.000 -0.023 0.000 1.162 68 F CB 1.178 40.172 39.000 -0.010 0.000 1.118 68 F HN 1.334 nan 8.300 nan 0.000 0.510 69 A N 3.834 126.330 122.820 -0.540 0.000 2.832 69 A HA -0.297 4.033 4.320 0.017 0.000 0.280 69 A C 1.653 179.126 177.584 -0.186 0.000 1.464 69 A CA 1.413 53.213 52.037 -0.395 0.000 0.804 69 A CB -2.434 16.388 19.000 -0.297 0.000 1.020 69 A HN 0.930 nan 8.150 nan 0.000 0.563 70 E N 0.108 120.230 120.200 -0.131 0.000 2.070 70 E HA -0.274 4.087 4.350 0.017 0.000 0.197 70 E C 2.370 178.921 176.600 -0.082 0.000 1.004 70 E CA 1.918 58.275 56.400 -0.071 0.000 0.805 70 E CB -0.225 29.446 29.700 -0.048 0.000 0.744 70 E HN 1.235 nan 8.360 nan 0.000 0.451 71 S N 0.791 116.426 115.700 -0.108 0.000 2.402 71 S HA -0.128 4.353 4.470 0.017 0.000 0.229 71 S C 2.045 176.576 174.600 -0.115 0.000 1.021 71 S CA 0.602 58.745 58.200 -0.095 0.000 0.974 71 S CB -0.258 62.878 63.200 -0.107 0.000 0.800 71 S HN 0.144 nan 8.310 nan 0.000 0.484 72 L N 1.240 122.354 121.223 -0.182 0.000 2.046 72 L HA 0.219 4.569 4.340 0.017 0.000 0.208 72 L C 1.145 177.932 176.870 -0.139 0.000 1.077 72 L CA 1.496 56.191 54.840 -0.242 0.000 0.747 72 L CB -0.480 41.358 42.059 -0.367 0.000 0.896 72 L HN 0.370 nan 8.230 nan 0.000 0.432 73 L N 1.106 122.236 121.223 -0.154 0.000 2.533 73 L HA 0.097 4.448 4.340 0.017 0.000 0.239 73 L C -0.222 176.675 176.870 0.045 0.000 1.376 73 L CA -0.393 54.386 54.840 -0.102 0.000 1.240 73 L CB -1.015 40.983 42.059 -0.101 0.000 1.487 73 L HN 0.144 nan 8.230 nan 0.000 0.419 74 D N 2.263 122.730 120.400 0.112 0.000 2.382 74 D HA 0.072 4.722 4.640 0.017 0.000 0.259 74 D C -1.387 174.968 176.300 0.091 0.000 1.224 74 D CA -1.879 52.192 54.000 0.119 0.000 0.894 74 D CB 1.560 42.491 40.800 0.219 0.000 1.127 74 D HN 0.067 nan 8.370 nan 0.000 0.487 75 P HA -0.067 nan 4.420 nan 0.000 0.222 75 P C 0.967 178.300 177.300 0.055 0.000 1.147 75 P CA 0.904 64.040 63.100 0.060 0.000 0.790 75 P CB 0.117 31.850 31.700 0.055 0.000 0.780 76 A N -0.253 122.602 122.820 0.058 0.000 2.032 76 A HA -0.172 4.158 4.320 0.017 0.000 0.221 76 A C 2.048 179.672 177.584 0.068 0.000 1.165 76 A CA 1.312 53.381 52.037 0.053 0.000 0.645 76 A CB -1.607 17.419 19.000 0.043 0.000 0.807 76 A HN 0.191 nan 8.150 nan 0.000 0.453 77 L N -0.460 120.782 121.223 0.032 0.000 2.376 77 L HA -0.084 4.266 4.340 0.017 0.000 0.219 77 L C 0.378 177.299 176.870 0.086 0.000 1.133 77 L CA -0.055 54.805 54.840 0.034 0.000 0.816 77 L CB -0.835 41.031 42.059 -0.321 0.000 0.933 77 L HN 0.388 nan 8.230 nan 0.000 0.449 78 N N 0.874 119.613 118.700 0.065 0.000 2.217 78 N HA -0.100 4.650 4.740 0.017 0.000 0.268 78 N C 0.783 176.353 175.510 0.099 0.000 1.290 78 N CA -0.099 53.032 53.050 0.135 0.000 0.831 78 N CB 0.478 39.026 38.487 0.102 0.000 1.057 78 N HN 0.149 nan 8.380 nan 0.000 0.481 79 R N 2.002 122.574 120.500 0.119 0.000 2.344 79 R HA 0.124 4.475 4.340 0.017 0.000 0.209 79 R C 1.560 177.857 176.300 -0.006 0.000 0.886 79 R CA 0.168 56.221 56.100 -0.079 0.000 1.040 79 R CB -0.400 29.659 30.300 -0.401 0.000 1.114 79 R HN 0.600 nan 8.270 nan 0.000 0.547 80 A N 1.696 124.560 122.820 0.074 0.000 1.902 80 A HA -0.169 4.161 4.320 0.017 0.000 0.217 80 A C 2.304 180.046 177.584 0.263 0.000 1.181 80 A CA 2.187 54.288 52.037 0.107 0.000 0.623 80 A CB -0.482 18.507 19.000 -0.018 0.000 0.818 80 A HN 0.388 nan 8.150 nan 0.000 0.443 81 E N -0.682 119.628 120.200 0.182 0.000 2.107 81 E HA 0.032 4.393 4.350 0.017 0.000 0.191 81 E C 2.032 178.709 176.600 0.128 0.000 0.982 81 E CA 1.232 57.746 56.400 0.191 0.000 0.809 81 E CB -1.137 28.641 29.700 0.129 0.000 0.756 81 E HN 0.362 nan 8.360 nan 0.000 0.459 82 V N 0.905 120.857 119.914 0.064 0.000 2.287 82 V HA -0.273 3.857 4.120 0.017 0.000 0.248 82 V C 2.750 178.846 176.094 0.004 0.000 1.053 82 V CA 1.948 64.253 62.300 0.007 0.000 1.027 82 V CB -0.483 31.297 31.823 -0.072 0.000 0.646 82 V HN 0.555 nan 8.190 nan 0.000 0.447 83 L N -0.248 120.995 121.223 0.033 0.000 2.042 83 L HA -0.208 4.142 4.340 0.017 0.000 0.210 83 L C 2.665 179.472 176.870 -0.106 0.000 1.076 83 L CA 1.670 56.488 54.840 -0.037 0.000 0.749 83 L CB -0.657 41.404 42.059 0.003 0.000 0.893 83 L HN 0.393 nan 8.230 nan 0.000 0.432 84 A N -0.290 122.556 122.820 0.044 0.000 1.933 84 A HA -0.201 4.129 4.320 0.017 0.000 0.218 84 A C 2.341 179.939 177.584 0.022 0.000 1.175 84 A CA 1.374 53.404 52.037 -0.012 0.000 0.628 84 A CB -0.427 18.703 19.000 0.217 0.000 0.814 84 A HN 0.332 nan 8.150 nan 0.000 0.444 85 R N -0.411 120.106 120.500 0.028 0.000 2.092 85 R HA -0.102 4.249 4.340 0.017 0.000 0.231 85 R C 1.524 177.807 176.300 -0.029 0.000 1.119 85 R CA 1.362 57.476 56.100 0.022 0.000 0.970 85 R CB -0.387 29.931 30.300 0.031 0.000 0.864 85 R HN 0.467 nan 8.270 nan 0.000 0.440 86 D N 0.915 121.268 120.400 -0.079 0.000 2.123 86 D HA -0.153 4.498 4.640 0.017 0.000 0.196 86 D C 1.952 178.130 176.300 -0.203 0.000 0.992 86 D CA 1.104 55.040 54.000 -0.107 0.000 0.833 86 D CB -0.155 40.571 40.800 -0.123 0.000 0.954 86 D HN 0.178 nan 8.370 nan 0.000 0.455 87 L N 0.702 121.689 121.223 -0.393 0.000 2.156 87 L HA -0.132 4.218 4.340 0.017 0.000 0.208 87 L C 1.856 178.469 176.870 -0.429 0.000 1.095 87 L CA 0.787 55.200 54.840 -0.713 0.000 0.770 87 L CB -0.184 40.911 42.059 -1.607 0.000 0.914 87 L HN -0.099 nan 8.230 nan 0.000 0.439 88 D N 0.352 120.717 120.400 -0.058 0.000 2.144 88 D HA -0.166 4.485 4.640 0.017 0.000 0.199 88 D C 2.162 178.485 176.300 0.038 0.000 0.984 88 D CA 1.195 55.286 54.000 0.152 0.000 0.834 88 D CB 0.031 40.925 40.800 0.156 0.000 0.955 88 D HN 0.283 nan 8.370 nan 0.000 0.465 89 K N 0.124 120.518 120.400 -0.010 0.000 2.031 89 K HA 0.006 4.336 4.320 0.017 0.000 0.205 89 K C 2.353 178.943 176.600 -0.017 0.000 1.049 89 K CA 0.505 56.790 56.287 -0.003 0.000 0.939 89 K CB -0.160 32.343 32.500 0.006 0.000 0.717 89 K HN 0.098 nan 8.250 nan 0.000 0.438 90 L N 1.272 122.459 121.223 -0.060 0.000 2.083 90 L HA -0.195 4.155 4.340 0.017 0.000 0.209 90 L C 1.817 178.654 176.870 -0.057 0.000 1.083 90 L CA 1.012 55.819 54.840 -0.055 0.000 0.752 90 L CB -0.323 41.674 42.059 -0.103 0.000 0.899 90 L HN 0.247 nan 8.230 nan 0.000 0.433 91 N N -0.606 118.049 118.700 -0.075 0.000 2.325 91 N HA 0.036 4.786 4.740 0.017 0.000 0.182 91 N C 1.389 176.917 175.510 0.030 0.000 1.088 91 N CA 1.009 54.047 53.050 -0.020 0.000 0.879 91 N CB 0.966 39.459 38.487 0.010 0.000 0.983 91 N HN 0.391 nan 8.380 nan 0.000 0.471 92 G N 0.984 109.802 108.800 0.030 0.000 2.159 92 G HA2 -0.260 3.711 3.960 0.017 0.000 0.256 92 G HA3 -0.260 3.711 3.960 0.017 0.000 0.256 92 G C -0.003 174.924 174.900 0.045 0.000 0.977 92 G CA 0.739 45.858 45.100 0.033 0.000 0.652 92 G HN 0.730 nan 8.290 nan 0.000 0.531 93 S N -2.260 113.490 115.700 0.082 0.000 2.645 93 S HA 0.604 5.084 4.470 0.017 0.000 0.268 93 S C 0.719 175.389 174.600 0.116 0.000 1.110 93 S CA 0.682 58.923 58.200 0.067 0.000 0.823 93 S CB 0.636 63.853 63.200 0.029 0.000 1.091 93 S HN 1.673 nan 8.310 nan 0.000 0.466 94 S N -0.682 115.003 115.700 -0.026 0.000 2.701 94 S HA 0.259 4.740 4.470 0.017 0.000 0.220 94 S C 1.446 175.767 174.600 -0.465 0.000 0.954 94 S CA 0.812 58.853 58.200 -0.264 0.000 0.936 94 S CB -0.701 62.340 63.200 -0.263 0.000 0.777 94 S HN 1.221 nan 8.310 nan 0.000 0.518 95 E N 2.423 122.508 120.200 -0.191 0.000 2.274 95 E HA -0.035 4.325 4.350 0.017 0.000 0.194 95 E C 1.585 178.107 176.600 -0.130 0.000 0.996 95 E CA 0.959 57.266 56.400 -0.155 0.000 0.840 95 E CB -1.475 28.196 29.700 -0.049 0.000 0.772 95 E HN 0.989 nan 8.360 nan 0.000 0.491 96 W N 1.023 122.247 121.300 -0.127 0.000 2.325 96 W HA -0.272 4.397 4.660 0.015 0.000 0.299 96 W C 1.748 178.165 176.519 -0.171 0.000 1.215 96 W CA 1.106 58.362 57.345 -0.148 0.000 1.244 96 W CB -0.581 28.765 29.460 -0.191 0.000 1.140 96 W HN 0.263 nan 8.180 nan 0.000 0.523 97 R N 1.248 121.263 120.500 -0.808 0.000 2.120 97 R HA -0.133 4.217 4.340 0.017 0.000 0.234 97 R C 2.538 178.673 176.300 -0.276 0.000 1.123 97 R CA 2.232 57.878 56.100 -0.757 0.000 0.975 97 R CB -0.608 29.069 30.300 -1.038 0.000 0.866 97 R HN 0.309 nan 8.270 nan 0.000 0.446 98 S N -0.106 115.464 115.700 -0.215 0.000 2.535 98 S HA 0.042 4.523 4.470 0.017 0.000 0.214 98 S C 1.813 176.387 174.600 -0.042 0.000 0.980 98 S CA -0.158 57.979 58.200 -0.106 0.000 0.907 98 S CB 0.321 63.456 63.200 -0.109 0.000 0.790 98 S HN 0.265 nan 8.310 nan 0.000 0.510 99 R N 1.365 121.854 120.500 -0.018 0.000 2.175 99 R HA 0.323 4.673 4.340 0.017 0.000 0.202 99 R C 0.872 177.199 176.300 0.044 0.000 1.018 99 R CA 0.218 56.327 56.100 0.016 0.000 1.029 99 R CB -0.212 30.105 30.300 0.028 0.000 0.959 99 R HN 0.640 nan 8.270 nan 0.000 0.480 100 I N 0.368 120.985 120.570 0.078 0.000 2.696 100 I HA 0.281 4.461 4.170 0.017 0.000 0.284 100 I C -0.888 175.285 176.117 0.093 0.000 1.129 100 I CA -0.075 61.286 61.300 0.103 0.000 1.410 100 I CB 1.633 39.734 38.000 0.168 0.000 1.399 100 I HN -0.173 nan 8.210 nan 0.000 0.579 101 T N 4.713 119.314 114.554 0.078 0.000 2.886 101 T HA 0.625 4.985 4.350 0.017 0.000 0.292 101 T C -0.189 174.551 174.700 0.068 0.000 1.012 101 T CA -0.425 61.714 62.100 0.065 0.000 0.982 101 T CB 1.599 70.493 68.868 0.043 0.000 1.018 101 T HN 0.892 nan 8.240 nan 0.000 0.451 102 A N 2.927 125.788 122.820 0.068 0.000 2.488 102 A HA 0.538 4.868 4.320 0.017 0.000 0.249 102 A C 0.937 178.552 177.584 0.053 0.000 1.083 102 A CA -0.419 51.658 52.037 0.066 0.000 0.768 102 A CB -0.155 18.880 19.000 0.059 0.000 1.017 102 A HN 0.963 nan 8.150 nan 0.000 0.496 103 S N 2.931 118.663 115.700 0.054 0.000 2.584 103 S HA 0.252 4.732 4.470 0.017 0.000 0.270 103 S C -1.717 172.911 174.600 0.048 0.000 1.346 103 S CA -0.520 57.705 58.200 0.041 0.000 1.018 103 S CB 0.290 63.510 63.200 0.033 0.000 0.899 103 S HN 0.473 nan 8.310 nan 0.000 0.542 104 P HA -0.085 nan 4.420 nan 0.000 0.216 104 P C 1.537 178.875 177.300 0.062 0.000 1.150 104 P CA 1.961 65.089 63.100 0.045 0.000 0.843 104 P CB -0.291 31.431 31.700 0.037 0.000 0.787 105 A N -0.703 122.155 122.820 0.063 0.000 1.933 105 A HA -0.142 4.188 4.320 0.017 0.000 0.218 105 A C 2.324 179.976 177.584 0.114 0.000 1.175 105 A CA 1.763 53.850 52.037 0.083 0.000 0.628 105 A CB -1.630 17.398 19.000 0.047 0.000 0.814 105 A HN 0.064 nan 8.150 nan 0.000 0.444 106 V N 0.130 120.112 119.914 0.114 0.000 2.453 106 V HA -0.221 3.909 4.120 0.017 0.000 0.247 106 V C 2.377 178.519 176.094 0.080 0.000 1.048 106 V CA 1.705 64.094 62.300 0.148 0.000 1.049 106 V CB -0.670 31.261 31.823 0.179 0.000 0.672 106 V HN 0.561 nan 8.190 nan 0.000 0.457 107 I N 0.231 120.836 120.570 0.058 0.000 2.127 107 I HA -0.277 3.903 4.170 0.017 0.000 0.241 107 I C 2.346 178.473 176.117 0.017 0.000 1.075 107 I CA 1.808 63.124 61.300 0.028 0.000 1.334 107 I CB -0.511 37.508 38.000 0.032 0.000 1.040 107 I HN 0.307 nan 8.210 nan 0.000 0.405 108 D N -0.065 120.372 120.400 0.063 0.000 2.123 108 D HA -0.233 4.417 4.640 0.017 0.000 0.196 108 D C 1.986 178.240 176.300 -0.078 0.000 0.992 108 D CA 1.372 55.426 54.000 0.091 0.000 0.833 108 D CB -0.363 40.583 40.800 0.245 0.000 0.954 108 D HN 0.302 nan 8.370 nan 0.000 0.455 109 Y N 1.571 121.665 120.300 -0.343 0.000 2.200 109 Y HA -0.142 4.417 4.550 0.015 0.000 0.290 109 Y C 2.273 177.851 175.900 -0.536 0.000 1.137 109 Y CA 0.454 58.088 58.100 -0.777 0.000 1.163 109 Y CB -0.634 37.499 38.460 -0.543 0.000 0.988 109 Y HN -0.205 nan 8.280 nan 0.000 0.518 110 V N 1.036 120.801 119.914 -0.248 0.000 2.332 110 V HA -0.340 3.790 4.120 0.017 0.000 0.248 110 V C 2.226 178.188 176.094 -0.221 0.000 1.055 110 V CA 2.118 64.259 62.300 -0.266 0.000 1.038 110 V CB -0.715 31.012 31.823 -0.160 0.000 0.651 110 V HN 0.390 nan 8.190 nan 0.000 0.450 111 N N 0.113 118.720 118.700 -0.155 0.000 2.120 111 N HA -0.187 4.564 4.740 0.017 0.000 0.188 111 N C 1.958 177.388 175.510 -0.134 0.000 1.024 111 N CA 1.431 54.417 53.050 -0.108 0.000 0.852 111 N CB -0.480 37.979 38.487 -0.048 0.000 1.003 111 N HN 0.350 nan 8.380 nan 0.000 0.424 112 R N 1.263 121.638 120.500 -0.209 0.000 2.073 112 R HA 0.077 4.427 4.340 0.017 0.000 0.234 112 R C 2.120 178.271 176.300 -0.248 0.000 1.134 112 R CA 1.036 57.013 56.100 -0.204 0.000 0.952 112 R CB -0.826 29.280 30.300 -0.324 0.000 0.850 112 R HN 0.225 nan 8.270 nan 0.000 0.433 113 L N 0.249 121.255 121.223 -0.363 0.000 2.079 113 L HA -0.154 4.196 4.340 0.017 0.000 0.210 113 L C 2.258 179.000 176.870 -0.213 0.000 1.081 113 L CA 1.784 56.410 54.840 -0.357 0.000 0.752 113 L CB -0.467 41.320 42.059 -0.452 0.000 0.896 113 L HN 0.328 nan 8.230 nan 0.000 0.433 114 E N -0.311 119.785 120.200 -0.173 0.000 2.152 114 E HA -0.236 4.124 4.350 0.017 0.000 0.192 114 E C 2.029 178.581 176.600 -0.080 0.000 0.983 114 E CA 0.822 57.155 56.400 -0.112 0.000 0.818 114 E CB 0.038 29.680 29.700 -0.097 0.000 0.758 114 E HN 0.479 nan 8.360 nan 0.000 0.467 115 E N 1.068 121.223 120.200 -0.076 0.000 2.072 115 E HA -0.178 4.183 4.350 0.017 0.000 0.191 115 E C 2.066 178.646 176.600 -0.035 0.000 0.985 115 E CA 0.742 57.117 56.400 -0.041 0.000 0.801 115 E CB 0.023 29.711 29.700 -0.019 0.000 0.750 115 E HN 0.203 nan 8.360 nan 0.000 0.452 116 I N 0.804 121.341 120.570 -0.055 0.000 2.226 116 I HA -0.276 3.904 4.170 0.017 0.000 0.245 116 I C 2.885 178.978 176.117 -0.039 0.000 1.100 116 I CA 1.084 62.361 61.300 -0.039 0.000 1.374 116 I CB -0.350 37.610 38.000 -0.067 0.000 1.057 116 I HN 0.139 nan 8.210 nan 0.000 0.413 117 R N 1.060 121.527 120.500 -0.055 0.000 2.080 117 R HA -0.226 4.124 4.340 0.017 0.000 0.236 117 R C 1.733 178.015 176.300 -0.030 0.000 1.137 117 R CA 2.352 58.428 56.100 -0.041 0.000 0.943 117 R CB -0.232 30.037 30.300 -0.053 0.000 0.846 117 R HN 0.286 nan 8.270 nan 0.000 0.431 118 D N -0.074 120.307 120.400 -0.032 0.000 2.234 118 D HA -0.060 4.590 4.640 0.017 0.000 0.205 118 D C 1.098 177.386 176.300 -0.020 0.000 0.962 118 D CA 0.730 54.716 54.000 -0.024 0.000 0.855 118 D CB -0.214 40.572 40.800 -0.024 0.000 0.951 118 D HN 0.263 nan 8.370 nan 0.000 0.500 119 N N 0.100 118.788 118.700 -0.020 0.000 2.412 119 N HA -0.035 4.715 4.740 0.017 0.000 0.184 119 N C 0.256 175.749 175.510 -0.028 0.000 1.101 119 N CA 0.103 53.142 53.050 -0.019 0.000 0.881 119 N CB 0.590 39.071 38.487 -0.010 0.000 0.969 119 N HN -0.150 nan 8.380 nan 0.000 0.459 120 V N 1.362 121.258 119.914 -0.030 0.000 5.691 120 V HA -0.235 3.895 4.120 0.017 0.000 0.288 120 V C 0.011 176.057 176.094 -0.080 0.000 0.615 120 V CA 0.600 62.876 62.300 -0.040 0.000 0.619 120 V CB -1.750 30.055 31.823 -0.029 0.000 0.296 120 V HN 0.324 nan 8.190 nan 0.000 0.834 121 D N 1.390 121.750 120.400 -0.067 0.000 2.470 121 D HA 0.407 5.057 4.640 0.017 0.000 0.226 121 D C 1.402 177.600 176.300 -0.171 0.000 1.196 121 D CA 0.762 54.714 54.000 -0.081 0.000 0.979 121 D CB 1.026 41.846 40.800 0.034 0.000 1.059 121 D HN 0.389 nan 8.370 nan 0.000 0.515 122 G N 4.273 112.809 108.800 -0.441 0.000 2.459 122 G HA2 -0.212 3.758 3.960 0.017 0.000 0.217 122 G HA3 -0.212 3.758 3.960 0.017 0.000 0.217 122 G C -0.759 173.851 174.900 -0.483 0.000 1.183 122 G CA 0.362 44.985 45.100 -0.795 0.000 0.776 122 G HN 0.434 nan 8.290 nan 0.000 0.552 123 P HA -0.053 nan 4.420 nan 0.000 0.215 123 P C 2.202 179.507 177.300 0.009 0.000 1.153 123 P CA 2.071 65.164 63.100 -0.012 0.000 0.853 123 P CB -0.162 31.590 31.700 0.086 0.000 0.788 124 A N -0.134 122.664 122.820 -0.037 0.000 1.902 124 A HA -0.159 4.172 4.320 0.017 0.000 0.217 124 A C 2.150 179.827 177.584 0.154 0.000 1.181 124 A CA 1.204 53.212 52.037 -0.047 0.000 0.623 124 A CB -1.685 17.291 19.000 -0.039 0.000 0.818 124 A HN 0.136 nan 8.150 nan 0.000 0.443 125 L N 0.298 121.594 121.223 0.121 0.000 2.017 125 L HA -0.120 4.231 4.340 0.017 0.000 0.208 125 L C 2.390 179.425 176.870 0.275 0.000 1.073 125 L CA 2.089 57.040 54.840 0.185 0.000 0.745 125 L CB -0.897 41.228 42.059 0.110 0.000 0.894 125 L HN 0.256 nan 8.230 nan 0.000 0.432 126 V N 0.807 120.863 119.914 0.237 0.000 2.392 126 V HA -0.300 3.831 4.120 0.017 0.000 0.249 126 V C 3.027 179.312 176.094 0.319 0.000 1.059 126 V CA 1.597 64.058 62.300 0.269 0.000 1.051 126 V CB -1.153 30.818 31.823 0.247 0.000 0.658 126 V HN 0.608 nan 8.190 nan 0.000 0.455 127 A N -0.981 121.970 122.820 0.219 0.000 1.865 127 A HA -0.278 4.052 4.320 0.017 0.000 0.217 127 A C 2.138 179.832 177.584 0.184 0.000 1.191 127 A CA 2.018 54.152 52.037 0.161 0.000 0.623 127 A CB -0.828 18.168 19.000 -0.007 0.000 0.826 127 A HN 0.672 nan 8.150 nan 0.000 0.444 128 H N -2.078 117.120 119.070 0.214 0.000 2.423 128 H HA -0.105 4.461 4.556 0.016 0.000 0.297 128 H C 2.059 177.513 175.328 0.211 0.000 1.075 128 H CA 1.481 57.629 56.048 0.166 0.000 1.342 128 H CB -0.255 29.575 29.762 0.113 0.000 1.395 128 H HN 0.693 nan 8.280 nan 0.000 0.530 129 H N 0.276 119.567 119.070 0.367 0.000 2.326 129 H HA -0.175 4.392 4.556 0.018 0.000 0.301 129 H C 2.191 177.819 175.328 0.500 0.000 1.081 129 H CA 1.655 58.005 56.048 0.503 0.000 1.334 129 H CB -0.200 29.864 29.762 0.503 0.000 1.385 129 H HN 0.329 nan 8.280 nan 0.000 0.504 130 Y N 1.298 121.901 120.300 0.505 0.000 2.097 130 Y HA -0.235 4.326 4.550 0.017 0.000 0.282 130 Y C 2.547 178.550 175.900 0.172 0.000 1.152 130 Y CA 1.957 60.290 58.100 0.388 0.000 1.136 130 Y CB -0.732 37.933 38.460 0.341 0.000 0.975 130 Y HN -0.036 nan 8.280 nan 0.000 0.498 131 V N 1.298 121.189 119.914 -0.037 0.000 2.427 131 V HA -0.239 3.891 4.120 0.017 0.000 0.248 131 V C 2.528 178.455 176.094 -0.277 0.000 1.051 131 V CA 2.074 64.195 62.300 -0.298 0.000 1.048 131 V CB -0.533 31.097 31.823 -0.321 0.000 0.666 131 V HN 0.372 nan 8.190 nan 0.000 0.456 132 R N -1.051 119.330 120.500 -0.198 0.000 2.048 132 R HA -0.022 4.328 4.340 0.017 0.000 0.224 132 R C 2.290 178.482 176.300 -0.180 0.000 1.163 132 R CA 1.551 57.508 56.100 -0.239 0.000 0.956 132 R CB -0.686 29.316 30.300 -0.498 0.000 0.849 132 R HN 0.521 nan 8.270 nan 0.000 0.435 133 Y N 0.673 120.950 120.300 -0.038 0.000 2.243 133 Y HA -0.092 4.469 4.550 0.019 0.000 0.293 133 Y C 2.219 177.977 175.900 -0.237 0.000 1.124 133 Y CA 0.462 58.502 58.100 -0.100 0.000 1.159 133 Y CB -0.552 37.755 38.460 -0.256 0.000 1.008 133 Y HN -0.037 nan 8.280 nan 0.000 0.527 134 L N 0.169 121.249 121.223 -0.238 0.000 2.093 134 L HA -0.019 4.331 4.340 0.017 0.000 0.208 134 L C 2.358 179.122 176.870 -0.177 0.000 1.085 134 L CA 1.939 56.559 54.840 -0.368 0.000 0.755 134 L CB -1.187 40.597 42.059 -0.459 0.000 0.904 134 L HN 0.223 nan 8.230 nan 0.000 0.435 135 G N -0.592 108.132 108.800 -0.126 0.000 2.459 135 G HA2 -0.388 3.583 3.960 0.017 0.000 0.217 135 G HA3 -0.388 3.583 3.960 0.017 0.000 0.217 135 G C 1.569 176.548 174.900 0.133 0.000 1.183 135 G CA 0.917 46.035 45.100 0.030 0.000 0.776 135 G HN 0.462 nan 8.290 nan 0.000 0.552 136 N N 0.536 119.336 118.700 0.166 0.000 2.106 136 N HA 0.001 4.752 4.740 0.017 0.000 0.188 136 N C 2.347 178.023 175.510 0.276 0.000 1.029 136 N CA 0.851 54.065 53.050 0.275 0.000 0.848 136 N CB -0.418 38.221 38.487 0.253 0.000 1.007 136 N HN 0.332 nan 8.380 nan 0.000 0.423 137 L N -0.176 121.088 121.223 0.068 0.000 2.131 137 L HA -0.104 4.246 4.340 0.017 0.000 0.210 137 L C 2.116 178.977 176.870 -0.016 0.000 1.092 137 L CA 0.903 55.648 54.840 -0.158 0.000 0.759 137 L CB -0.163 41.669 42.059 -0.378 0.000 0.903 137 L HN 0.138 nan 8.230 nan 0.000 0.435 138 S N -1.266 114.445 115.700 0.018 0.000 2.412 138 S HA 0.088 4.568 4.470 0.017 0.000 0.223 138 S C 1.595 176.241 174.600 0.077 0.000 1.048 138 S CA 0.887 59.106 58.200 0.031 0.000 0.954 138 S CB 0.448 63.648 63.200 -0.000 0.000 0.840 138 S HN 0.509 nan 8.310 nan 0.000 0.503 139 G N 0.020 108.895 108.800 0.125 0.000 3.342 139 G HA2 0.361 4.331 3.960 0.017 0.000 0.252 139 G HA3 0.361 4.331 3.960 0.017 0.000 0.252 139 G C 1.087 176.096 174.900 0.181 0.000 1.011 139 G CA 0.415 45.603 45.100 0.148 0.000 0.869 139 G HN 0.475 nan 8.290 nan 0.000 0.514 140 G N 1.654 110.604 108.800 0.251 0.000 2.432 140 G HA2 -0.218 3.752 3.960 0.017 0.000 0.219 140 G HA3 -0.218 3.752 3.960 0.017 0.000 0.219 140 G C 1.774 176.752 174.900 0.131 0.000 1.135 140 G CA 1.415 46.723 45.100 0.346 0.000 0.767 140 G HN 0.492 nan 8.290 nan 0.000 0.550 141 Q N 0.857 120.735 119.800 0.130 0.000 2.234 141 Q HA -0.085 4.265 4.340 0.017 0.000 0.206 141 Q C 2.382 178.363 176.000 -0.031 0.000 0.980 141 Q CA 1.728 57.563 55.803 0.052 0.000 0.869 141 Q CB -1.083 27.703 28.738 0.080 0.000 0.912 141 Q HN 0.359 nan 8.270 nan 0.000 0.436 142 V N 1.454 121.362 119.914 -0.011 0.000 2.358 142 V HA -0.203 3.927 4.120 0.017 0.000 0.246 142 V C 2.565 178.602 176.094 -0.096 0.000 1.047 142 V CA 1.478 63.757 62.300 -0.035 0.000 1.035 142 V CB -0.502 31.328 31.823 0.011 0.000 0.658 142 V HN 0.228 nan 8.190 nan 0.000 0.452 143 I N 0.587 121.082 120.570 -0.124 0.000 2.226 143 I HA -0.224 3.956 4.170 0.017 0.000 0.245 143 I C 2.657 178.538 176.117 -0.394 0.000 1.100 143 I CA 1.484 62.665 61.300 -0.198 0.000 1.374 143 I CB -0.558 37.376 38.000 -0.109 0.000 1.057 143 I HN 0.283 nan 8.210 nan 0.000 0.413 144 A N 0.783 123.257 122.820 -0.576 0.000 1.898 144 A HA -0.242 4.088 4.320 0.017 0.000 0.216 144 A C 2.333 179.768 177.584 -0.248 0.000 1.181 144 A CA 1.814 53.551 52.037 -0.499 0.000 0.620 144 A CB -0.518 18.274 19.000 -0.346 0.000 0.819 144 A HN 0.296 nan 8.150 nan 0.000 0.442 145 R N -0.879 119.513 120.500 -0.179 0.000 2.081 145 R HA -0.080 4.270 4.340 0.017 0.000 0.235 145 R C 1.927 178.113 176.300 -0.191 0.000 1.131 145 R CA 1.979 57.993 56.100 -0.143 0.000 0.960 145 R CB -0.421 29.813 30.300 -0.110 0.000 0.856 145 R HN 0.394 nan 8.270 nan 0.000 0.436 146 M N -0.472 119.007 119.600 -0.201 0.000 2.254 146 M HA -0.035 4.455 4.480 0.017 0.000 0.265 146 M C 1.798 177.955 176.300 -0.238 0.000 1.066 146 M CA 1.268 56.436 55.300 -0.220 0.000 1.123 146 M CB -0.598 31.937 32.600 -0.109 0.000 1.388 146 M HN 0.172 nan 8.290 nan 0.000 0.425 147 M N -0.155 119.295 119.600 -0.250 0.000 2.175 147 M HA -0.151 4.339 4.480 0.017 0.000 0.264 147 M C 2.016 178.202 176.300 -0.190 0.000 1.063 147 M CA 1.499 56.641 55.300 -0.264 0.000 1.119 147 M CB -1.363 30.905 32.600 -0.552 0.000 1.377 147 M HN 0.366 nan 8.290 nan 0.000 0.415 148 Q N -0.533 119.161 119.800 -0.176 0.000 2.046 148 Q HA -0.112 4.238 4.340 0.017 0.000 0.200 148 Q C 2.348 178.267 176.000 -0.136 0.000 0.975 148 Q CA 1.029 56.761 55.803 -0.118 0.000 0.836 148 Q CB -0.076 28.609 28.738 -0.090 0.000 0.896 148 Q HN 0.396 nan 8.270 nan 0.000 0.428 149 R N -0.220 120.156 120.500 -0.205 0.000 2.062 149 R HA -0.042 4.308 4.340 0.017 0.000 0.229 149 R C 2.024 178.156 176.300 -0.279 0.000 1.128 149 R CA 1.207 57.157 56.100 -0.250 0.000 0.960 149 R CB -0.436 29.666 30.300 -0.330 0.000 0.855 149 R HN 0.436 nan 8.270 nan 0.000 0.432 150 H N -1.170 117.679 119.070 -0.369 0.000 2.415 150 H HA 0.029 4.597 4.556 0.020 0.000 0.297 150 H C 0.983 175.997 175.328 -0.524 0.000 1.048 150 H CA 1.066 56.788 56.048 -0.544 0.000 1.365 150 H CB 0.210 29.385 29.762 -0.978 0.000 1.421 150 H HN 0.302 nan 8.280 nan 0.000 0.533 151 Y N -1.307 119.004 120.300 0.019 0.000 2.500 151 Y HA 0.278 4.840 4.550 0.021 0.000 0.246 151 Y C 1.573 177.450 175.900 -0.040 0.000 1.146 151 Y CA 0.027 58.112 58.100 -0.026 0.000 1.230 151 Y CB 1.172 39.594 38.460 -0.064 0.000 1.214 151 Y HN 0.168 nan 8.280 nan 0.000 0.526 152 G N 1.432 110.259 108.800 0.046 0.000 2.198 152 G HA2 -0.285 3.685 3.960 0.017 0.000 0.260 152 G HA3 -0.285 3.685 3.960 0.017 0.000 0.260 152 G C -0.058 174.856 174.900 0.024 0.000 1.025 152 G CA 0.186 45.299 45.100 0.021 0.000 0.769 152 G HN 0.128 nan 8.290 nan 0.000 0.507 153 V N 0.961 120.883 119.914 0.013 0.000 2.585 153 V HA 0.135 4.265 4.120 0.017 0.000 0.296 153 V C 1.097 177.199 176.094 0.014 0.000 1.035 153 V CA -0.305 62.000 62.300 0.007 0.000 1.084 153 V CB 1.291 33.078 31.823 -0.060 0.000 0.953 153 V HN 0.458 nan 8.190 nan 0.000 0.483 154 D N 7.482 127.903 120.400 0.036 0.000 2.425 154 D HA 0.062 4.713 4.640 0.017 0.000 0.247 154 D C -1.352 174.990 176.300 0.070 0.000 1.147 154 D CA -1.315 52.712 54.000 0.043 0.000 0.879 154 D CB 1.902 42.729 40.800 0.044 0.000 1.179 154 D HN 0.300 nan 8.370 nan 0.000 0.456 155 P HA -0.127 nan 4.420 nan 0.000 0.223 155 P C 0.781 178.217 177.300 0.227 0.000 1.144 155 P CA 0.814 64.011 63.100 0.162 0.000 0.783 155 P CB 0.337 32.114 31.700 0.129 0.000 0.771 156 E N 0.018 120.300 120.200 0.136 0.000 2.265 156 E HA -0.071 4.289 4.350 0.017 0.000 0.196 156 E C 1.611 178.273 176.600 0.103 0.000 0.996 156 E CA 1.020 57.493 56.400 0.122 0.000 0.832 156 E CB -0.399 29.344 29.700 0.072 0.000 0.756 156 E HN 0.272 nan 8.360 nan 0.000 0.491 157 A N 0.420 123.299 122.820 0.098 0.000 2.379 157 A HA 0.215 4.546 4.320 0.017 0.000 0.236 157 A C 1.374 179.032 177.584 0.123 0.000 1.272 157 A CA -0.112 51.977 52.037 0.086 0.000 0.886 157 A CB -0.037 19.018 19.000 0.092 0.000 0.962 157 A HN 0.086 nan 8.150 nan 0.000 0.504 158 L N -1.190 120.090 121.223 0.096 0.000 3.066 158 L HA 0.219 4.570 4.340 0.017 0.000 0.265 158 L C 2.042 178.664 176.870 -0.413 0.000 1.232 158 L CA 0.175 55.054 54.840 0.065 0.000 1.031 158 L CB 0.370 42.517 42.059 0.147 0.000 1.379 158 L HN 0.409 nan 8.230 nan 0.000 0.563 159 G N 0.747 109.385 108.800 -0.269 0.000 2.503 159 G HA2 -0.371 3.599 3.960 0.017 0.000 0.221 159 G HA3 -0.371 3.599 3.960 0.017 0.000 0.221 159 G C 1.365 176.037 174.900 -0.380 0.000 1.131 159 G CA 0.813 45.744 45.100 -0.281 0.000 0.756 159 G HN 0.426 nan 8.290 nan 0.000 0.572 160 F N 0.664 120.317 119.950 -0.495 0.000 2.147 160 F HA -0.164 4.376 4.527 0.022 0.000 0.301 160 F C 2.046 177.343 175.800 -0.840 0.000 1.084 160 F CA 1.399 58.986 58.000 -0.688 0.000 1.268 160 F CB -0.122 38.410 39.000 -0.780 0.000 1.009 160 F HN 0.259 nan 8.300 nan 0.000 0.486 161 Y N -1.585 118.457 120.300 -0.430 0.000 2.466 161 Y HA 0.066 4.624 4.550 0.015 0.000 0.272 161 Y C 1.727 177.472 175.900 -0.258 0.000 1.169 161 Y CA 0.507 58.388 58.100 -0.365 0.000 1.285 161 Y CB -0.582 37.838 38.460 -0.068 0.000 1.078 161 Y HN 0.230 nan 8.280 nan 0.000 0.523 162 H N -1.746 117.200 119.070 -0.207 0.000 2.548 162 H HA 0.053 4.620 4.556 0.018 0.000 0.265 162 H C 0.046 175.342 175.328 -0.054 0.000 0.969 162 H CA -0.399 55.598 56.048 -0.086 0.000 1.155 162 H CB -0.099 29.641 29.762 -0.037 0.000 1.394 162 H HN 0.115 nan 8.280 nan 0.000 0.570 163 F N 2.815 122.762 119.950 -0.006 0.000 2.455 163 F HA -0.262 4.276 4.527 0.017 0.000 0.162 163 F C 0.796 176.568 175.800 -0.047 0.000 1.075 163 F CA 0.436 58.390 58.000 -0.077 0.000 0.794 163 F CB -1.374 37.534 39.000 -0.154 0.000 0.629 163 F HN 0.371 nan 8.300 nan 0.000 0.825 164 E N 1.306 121.549 120.200 0.071 0.000 2.694 164 E HA 0.201 4.561 4.350 0.017 0.000 0.250 164 E C 1.370 178.000 176.600 0.050 0.000 0.963 164 E CA 0.956 57.389 56.400 0.054 0.000 0.949 164 E CB 0.053 29.775 29.700 0.037 0.000 0.911 164 E HN 0.764 nan 8.360 nan 0.000 0.500 165 G N 4.029 112.852 108.800 0.038 0.000 2.218 165 G HA2 -0.220 3.750 3.960 0.017 0.000 0.216 165 G HA3 -0.220 3.750 3.960 0.017 0.000 0.216 165 G C 0.132 175.041 174.900 0.014 0.000 0.994 165 G CA -0.029 45.088 45.100 0.028 0.000 0.637 165 G HN 0.539 nan 8.290 nan 0.000 0.505 166 I N 1.434 122.000 120.570 -0.006 0.000 2.355 166 I HA 0.597 4.778 4.170 0.017 0.000 0.288 166 I C 1.349 177.462 176.117 -0.008 0.000 0.999 166 I CA -0.253 61.014 61.300 -0.054 0.000 1.163 166 I CB 1.696 39.533 38.000 -0.271 0.000 1.316 166 I HN 0.129 nan 8.210 nan 0.000 0.454 167 A N 6.473 129.306 122.820 0.021 0.000 1.831 167 A HA 0.097 4.427 4.320 0.017 0.000 0.213 167 A C 1.044 178.648 177.584 0.033 0.000 1.223 167 A CA 0.865 52.919 52.037 0.028 0.000 0.604 167 A CB -0.026 18.994 19.000 0.032 0.000 0.878 167 A HN 0.634 nan 8.150 nan 0.000 0.450 168 K N 1.116 121.547 120.400 0.052 0.000 2.184 168 K HA 0.421 4.752 4.320 0.017 0.000 0.259 168 K C 0.175 176.824 176.600 0.081 0.000 1.119 168 K CA -0.220 56.103 56.287 0.060 0.000 0.991 168 K CB 0.572 33.110 32.500 0.063 0.000 1.522 168 K HN 0.357 nan 8.250 nan 0.000 0.405 169 L N 1.796 123.051 121.223 0.053 0.000 2.131 169 L HA -0.204 4.146 4.340 0.017 0.000 0.210 169 L C 2.323 179.241 176.870 0.080 0.000 1.092 169 L CA 1.396 56.261 54.840 0.043 0.000 0.759 169 L CB -0.274 41.788 42.059 0.006 0.000 0.903 169 L HN 0.488 nan 8.230 nan 0.000 0.435 170 K N -0.179 120.262 120.400 0.068 0.000 2.025 170 K HA -0.115 4.215 4.320 0.017 0.000 0.207 170 K C 2.050 178.695 176.600 0.073 0.000 1.049 170 K CA 1.114 57.438 56.287 0.062 0.000 0.933 170 K CB -0.002 32.526 32.500 0.047 0.000 0.714 170 K HN 0.028 nan 8.250 nan 0.000 0.438 171 V N 0.494 120.454 119.914 0.077 0.000 2.407 171 V HA -0.263 3.867 4.120 0.017 0.000 0.248 171 V C 1.951 178.101 176.094 0.092 0.000 1.055 171 V CA 1.725 64.067 62.300 0.071 0.000 1.049 171 V CB -0.557 31.305 31.823 0.065 0.000 0.662 171 V HN 0.347 nan 8.190 nan 0.000 0.455 172 Y N 1.188 121.494 120.300 0.009 0.000 2.165 172 Y HA -0.288 4.272 4.550 0.017 0.000 0.286 172 Y C 2.682 178.606 175.900 0.039 0.000 1.155 172 Y CA 2.408 60.514 58.100 0.011 0.000 1.164 172 Y CB -0.120 38.320 38.460 -0.034 0.000 0.978 172 Y HN 0.175 nan 8.280 nan 0.000 0.513 173 K N 0.047 120.560 120.400 0.188 0.000 2.032 173 K HA -0.222 4.109 4.320 0.017 0.000 0.209 173 K C 1.597 178.258 176.600 0.102 0.000 1.048 173 K CA 2.073 58.433 56.287 0.123 0.000 0.927 173 K CB -0.329 32.217 32.500 0.076 0.000 0.712 173 K HN 0.282 nan 8.250 nan 0.000 0.441 174 D N 0.999 121.439 120.400 0.066 0.000 2.123 174 D HA -0.169 4.481 4.640 0.017 0.000 0.196 174 D C 1.791 178.103 176.300 0.019 0.000 0.992 174 D CA 1.371 55.398 54.000 0.046 0.000 0.833 174 D CB -0.137 40.681 40.800 0.030 0.000 0.954 174 D HN 0.448 nan 8.370 nan 0.000 0.455 175 E N -0.686 119.494 120.200 -0.033 0.000 2.150 175 E HA -0.172 4.189 4.350 0.017 0.000 0.193 175 E C 1.941 178.477 176.600 -0.107 0.000 0.985 175 E CA 0.369 56.709 56.400 -0.100 0.000 0.814 175 E CB -0.125 29.468 29.700 -0.178 0.000 0.752 175 E HN 0.357 nan 8.360 nan 0.000 0.466 176 Y N 1.838 122.011 120.300 -0.212 0.000 2.145 176 Y HA -0.187 4.374 4.550 0.017 0.000 0.286 176 Y C 2.156 178.043 175.900 -0.022 0.000 1.145 176 Y CA 1.626 59.647 58.100 -0.132 0.000 1.148 176 Y CB 0.038 38.468 38.460 -0.049 0.000 0.981 176 Y HN -0.176 nan 8.280 nan 0.000 0.507 177 R N 0.076 120.715 120.500 0.231 0.000 2.105 177 R HA -0.157 4.193 4.340 0.017 0.000 0.239 177 R C 2.075 178.385 176.300 0.018 0.000 1.135 177 R CA 1.542 57.731 56.100 0.148 0.000 0.967 177 R CB -0.265 30.121 30.300 0.144 0.000 0.861 177 R HN 0.411 nan 8.270 nan 0.000 0.442 178 E N 0.957 121.148 120.200 -0.015 0.000 2.106 178 E HA -0.169 4.191 4.350 0.017 0.000 0.192 178 E C 1.779 178.323 176.600 -0.092 0.000 0.984 178 E CA 1.154 57.526 56.400 -0.048 0.000 0.806 178 E CB 0.017 29.689 29.700 -0.047 0.000 0.750 178 E HN 0.372 nan 8.360 nan 0.000 0.458 179 K N 0.657 120.969 120.400 -0.146 0.000 2.057 179 K HA -0.071 4.260 4.320 0.017 0.000 0.207 179 K C 2.380 178.860 176.600 -0.200 0.000 1.049 179 K CA 0.843 57.010 56.287 -0.201 0.000 0.931 179 K CB -0.202 32.127 32.500 -0.286 0.000 0.714 179 K HN 0.049 nan 8.250 nan 0.000 0.440 180 L N 1.307 122.414 121.223 -0.194 0.000 2.012 180 L HA -0.230 4.120 4.340 0.017 0.000 0.210 180 L C 1.902 178.719 176.870 -0.088 0.000 1.073 180 L CA 1.066 55.827 54.840 -0.132 0.000 0.748 180 L CB -0.581 41.442 42.059 -0.060 0.000 0.891 180 L HN 0.244 nan 8.230 nan 0.000 0.431 181 N N 0.359 119.019 118.700 -0.067 0.000 2.289 181 N HA -0.165 4.585 4.740 0.017 0.000 0.184 181 N C 1.263 176.736 175.510 -0.061 0.000 1.016 181 N CA 1.261 54.281 53.050 -0.051 0.000 0.872 181 N CB -0.498 37.968 38.487 -0.035 0.000 0.973 181 N HN 0.492 nan 8.380 nan 0.000 0.433 182 N N -0.259 118.391 118.700 -0.084 0.000 2.336 182 N HA 0.143 4.893 4.740 0.017 0.000 0.189 182 N C -0.293 175.152 175.510 -0.108 0.000 1.113 182 N CA -0.223 52.775 53.050 -0.087 0.000 0.858 182 N CB 0.450 38.882 38.487 -0.091 0.000 0.970 182 N HN 0.090 nan 8.380 nan 0.000 0.471 183 L N 1.545 122.693 121.223 -0.125 0.000 2.453 183 L HA 0.060 4.410 4.340 0.017 0.000 0.272 183 L C 0.447 177.254 176.870 -0.106 0.000 1.182 183 L CA 0.063 54.804 54.840 -0.164 0.000 0.858 183 L CB 0.502 42.459 42.059 -0.170 0.000 1.120 183 L HN 0.084 nan 8.230 nan 0.000 0.474 184 E N 5.506 125.635 120.200 -0.119 0.000 1.941 184 E HA 0.342 4.702 4.350 0.017 0.000 0.275 184 E C -0.672 175.936 176.600 0.013 0.000 1.113 184 E CA 0.035 56.404 56.400 -0.050 0.000 0.878 184 E CB 0.539 30.208 29.700 -0.051 0.000 1.070 184 E HN 0.380 nan 8.360 nan 0.000 0.399 185 L N 1.364 122.608 121.223 0.034 0.000 2.342 185 L HA 0.373 4.723 4.340 0.017 0.000 0.271 185 L C 0.789 177.692 176.870 0.055 0.000 1.008 185 L CA -0.946 53.943 54.840 0.082 0.000 0.818 185 L CB 1.793 43.908 42.059 0.093 0.000 1.296 185 L HN 0.311 nan 8.230 nan 0.000 0.427 186 S N -0.834 114.903 115.700 0.063 0.000 2.655 186 S HA 0.157 4.637 4.470 0.017 0.000 0.265 186 S C 0.424 175.047 174.600 0.039 0.000 1.240 186 S CA -0.517 57.708 58.200 0.042 0.000 0.986 186 S CB 1.291 64.514 63.200 0.038 0.000 0.985 186 S HN 0.631 nan 8.310 nan 0.000 0.562 187 D N 0.524 120.941 120.400 0.028 0.000 2.144 187 D HA -0.052 4.598 4.640 0.017 0.000 0.199 187 D C 1.918 178.238 176.300 0.033 0.000 0.984 187 D CA 1.189 55.205 54.000 0.026 0.000 0.834 187 D CB -0.095 40.715 40.800 0.017 0.000 0.955 187 D HN 0.590 nan 8.370 nan 0.000 0.465 188 E N 0.358 120.576 120.200 0.029 0.000 2.106 188 E HA -0.123 4.237 4.350 0.017 0.000 0.192 188 E C 2.105 178.739 176.600 0.057 0.000 0.984 188 E CA 0.605 57.021 56.400 0.027 0.000 0.806 188 E CB -0.195 29.506 29.700 0.002 0.000 0.750 188 E HN 0.497 nan 8.360 nan 0.000 0.458 189 Q N 0.184 120.024 119.800 0.066 0.000 2.167 189 Q HA -0.092 4.258 4.340 0.017 0.000 0.202 189 Q C 2.271 178.349 176.000 0.132 0.000 0.970 189 Q CA 0.906 56.776 55.803 0.111 0.000 0.855 189 Q CB -0.039 28.769 28.738 0.116 0.000 0.911 189 Q HN 0.094 nan 8.270 nan 0.000 0.438 190 R N 0.411 120.966 120.500 0.091 0.000 2.073 190 R HA -0.131 4.219 4.340 0.017 0.000 0.229 190 R C 1.927 178.267 176.300 0.066 0.000 1.120 190 R CA 1.005 57.146 56.100 0.069 0.000 0.967 190 R CB 0.180 30.506 30.300 0.043 0.000 0.862 190 R HN 0.024 nan 8.270 nan 0.000 0.436 191 E N -0.193 120.050 120.200 0.072 0.000 2.106 191 E HA -0.195 4.165 4.350 0.017 0.000 0.192 191 E C 1.610 178.277 176.600 0.111 0.000 0.984 191 E CA 1.346 57.787 56.400 0.069 0.000 0.806 191 E CB -0.250 29.485 29.700 0.058 0.000 0.750 191 E HN 0.399 nan 8.360 nan 0.000 0.458 192 H N -0.024 119.058 119.070 0.021 0.000 2.357 192 H HA 0.005 4.572 4.556 0.017 0.000 0.301 192 H C 2.126 177.477 175.328 0.038 0.000 1.082 192 H CA 1.676 57.740 56.048 0.027 0.000 1.342 192 H CB -0.356 29.418 29.762 0.020 0.000 1.389 192 H HN 0.221 nan 8.280 nan 0.000 0.511 193 L N -0.525 120.710 121.223 0.020 0.000 2.027 193 L HA -0.118 4.232 4.340 0.017 0.000 0.206 193 L C 2.120 178.968 176.870 -0.037 0.000 1.074 193 L CA 1.189 56.004 54.840 -0.042 0.000 0.745 193 L CB -0.237 41.843 42.059 0.035 0.000 0.898 193 L HN 0.308 nan 8.230 nan 0.000 0.433 194 L N -0.152 121.067 121.223 -0.007 0.000 2.017 194 L HA -0.252 4.098 4.340 0.017 0.000 0.208 194 L C 2.745 179.613 176.870 -0.004 0.000 1.073 194 L CA 1.390 56.225 54.840 -0.008 0.000 0.745 194 L CB -0.662 41.397 42.059 -0.001 0.000 0.894 194 L HN 0.285 nan 8.230 nan 0.000 0.432 195 K N 0.426 120.827 120.400 0.002 0.000 2.032 195 K HA -0.274 4.056 4.320 0.017 0.000 0.209 195 K C 2.045 178.635 176.600 -0.018 0.000 1.048 195 K CA 1.931 58.221 56.287 0.005 0.000 0.927 195 K CB 0.025 32.549 32.500 0.039 0.000 0.712 195 K HN 0.125 nan 8.250 nan 0.000 0.441 196 E N 0.214 120.372 120.200 -0.070 0.000 2.110 196 E HA -0.128 4.232 4.350 0.017 0.000 0.193 196 E C 1.601 178.135 176.600 -0.110 0.000 0.988 196 E CA 1.400 57.749 56.400 -0.084 0.000 0.804 196 E CB -0.148 29.457 29.700 -0.158 0.000 0.745 196 E HN 0.401 nan 8.360 nan 0.000 0.458 197 A N -0.600 122.191 122.820 -0.049 0.000 1.930 197 A HA -0.153 4.177 4.320 0.017 0.000 0.217 197 A C 2.418 180.087 177.584 0.142 0.000 1.175 197 A CA 1.883 53.945 52.037 0.041 0.000 0.627 197 A CB -0.945 18.129 19.000 0.123 0.000 0.815 197 A HN 0.319 nan 8.150 nan 0.000 0.443 198 T N 0.276 114.884 114.554 0.091 0.000 2.684 198 T HA -0.145 4.216 4.350 0.017 0.000 0.267 198 T C 1.515 176.236 174.700 0.033 0.000 1.036 198 T CA 1.781 63.931 62.100 0.082 0.000 1.148 198 T CB -0.435 68.442 68.868 0.016 0.000 0.863 198 T HN 0.472 nan 8.240 nan 0.000 0.436 199 D N 0.979 121.363 120.400 -0.028 0.000 2.144 199 D HA 0.025 4.676 4.640 0.017 0.000 0.199 199 D C 2.291 178.540 176.300 -0.085 0.000 0.984 199 D CA 1.062 54.993 54.000 -0.114 0.000 0.834 199 D CB -0.493 40.297 40.800 -0.016 0.000 0.955 199 D HN 0.390 nan 8.370 nan 0.000 0.465 200 A N 0.142 122.939 122.820 -0.037 0.000 1.883 200 A HA -0.195 4.135 4.320 0.017 0.000 0.217 200 A C 2.097 179.546 177.584 -0.224 0.000 1.186 200 A CA 1.135 53.103 52.037 -0.114 0.000 0.624 200 A CB -1.111 17.646 19.000 -0.406 0.000 0.822 200 A HN 0.201 nan 8.150 nan 0.000 0.444 201 F N -0.323 119.550 119.950 -0.128 0.000 2.216 201 F HA -0.140 4.396 4.527 0.015 0.000 0.300 201 F C 2.405 178.108 175.800 -0.162 0.000 1.085 201 F CA 1.381 59.308 58.000 -0.122 0.000 1.326 201 F CB -0.217 38.753 39.000 -0.049 0.000 1.027 201 F HN 0.036 nan 8.300 nan 0.000 0.497 202 V N -0.409 119.472 119.914 -0.055 0.000 2.295 202 V HA -0.326 3.804 4.120 0.017 0.000 0.246 202 V C 2.127 178.067 176.094 -0.256 0.000 1.049 202 V CA 1.897 64.086 62.300 -0.185 0.000 1.024 202 V CB -0.834 30.802 31.823 -0.312 0.000 0.648 202 V HN 0.220 nan 8.190 nan 0.000 0.447 203 F N 0.673 120.445 119.950 -0.296 0.000 2.095 203 F HA -0.250 4.285 4.527 0.013 0.000 0.298 203 F C 2.425 177.862 175.800 -0.605 0.000 1.104 203 F CA 2.229 59.918 58.000 -0.519 0.000 1.232 203 F CB -0.629 37.802 39.000 -0.949 0.000 0.987 203 F HN 0.216 nan 8.300 nan 0.000 0.475 204 N N -0.773 117.626 118.700 -0.502 0.000 2.166 204 N HA -0.259 4.492 4.740 0.017 0.000 0.186 204 N C 2.050 177.293 175.510 -0.443 0.000 1.019 204 N CA 1.304 54.007 53.050 -0.580 0.000 0.856 204 N CB -0.374 37.773 38.487 -0.567 0.000 0.993 204 N HN 0.305 nan 8.380 nan 0.000 0.426 205 H N -0.509 118.404 119.070 -0.262 0.000 2.353 205 H HA -0.111 4.460 4.556 0.025 0.000 0.300 205 H C 1.692 176.992 175.328 -0.046 0.000 1.090 205 H CA 1.682 57.677 56.048 -0.088 0.000 1.327 205 H CB 0.137 29.895 29.762 -0.007 0.000 1.383 205 H HN 0.299 nan 8.280 nan 0.000 0.508 206 Q N 0.586 120.357 119.800 -0.049 0.000 2.172 206 Q HA -0.054 4.297 4.340 0.017 0.000 0.200 206 Q C 2.542 178.497 176.000 -0.075 0.000 0.964 206 Q CA 1.222 56.992 55.803 -0.055 0.000 0.855 206 Q CB -0.242 28.500 28.738 0.006 0.000 0.918 206 Q HN 0.302 nan 8.270 nan 0.000 0.444 207 V N 0.212 120.055 119.914 -0.118 0.000 2.287 207 V HA -0.245 3.885 4.120 0.017 0.000 0.248 207 V C 1.854 177.937 176.094 -0.018 0.000 1.053 207 V CA 1.749 64.005 62.300 -0.073 0.000 1.027 207 V CB -0.691 31.068 31.823 -0.107 0.000 0.646 207 V HN 0.295 nan 8.190 nan 0.000 0.447 208 F N 0.730 120.605 119.950 -0.125 0.000 2.186 208 F HA -0.030 4.503 4.527 0.009 0.000 0.299 208 F C 2.431 178.123 175.800 -0.180 0.000 1.090 208 F CA 0.744 58.653 58.000 -0.152 0.000 1.307 208 F CB -1.438 37.547 39.000 -0.025 0.000 1.019 208 F HN 0.111 nan 8.300 nan 0.000 0.489 209 A N 0.081 122.894 122.820 -0.012 0.000 1.877 209 A HA -0.196 4.135 4.320 0.017 0.000 0.216 209 A C 2.000 179.566 177.584 -0.030 0.000 1.186 209 A CA 2.100 54.101 52.037 -0.060 0.000 0.620 209 A CB -0.872 18.050 19.000 -0.131 0.000 0.822 209 A HN 0.258 nan 8.150 nan 0.000 0.443 210 D N -0.122 120.255 120.400 -0.038 0.000 2.144 210 D HA -0.079 4.571 4.640 0.017 0.000 0.200 210 D C 1.867 178.121 176.300 -0.077 0.000 0.978 210 D CA 0.799 54.777 54.000 -0.035 0.000 0.833 210 D CB -0.327 40.463 40.800 -0.017 0.000 0.961 210 D HN 0.435 nan 8.370 nan 0.000 0.470 211 L N 0.282 121.399 121.223 -0.176 0.000 2.083 211 L HA -0.075 4.276 4.340 0.017 0.000 0.209 211 L C 2.395 179.132 176.870 -0.221 0.000 1.083 211 L CA 1.388 55.996 54.840 -0.386 0.000 0.752 211 L CB -0.443 41.001 42.059 -1.025 0.000 0.899 211 L HN 0.106 nan 8.230 nan 0.000 0.433 212 G N -0.623 108.143 108.800 -0.057 0.000 2.534 212 G HA2 -0.091 3.879 3.960 0.017 0.000 0.217 212 G HA3 -0.091 3.879 3.960 0.017 0.000 0.217 212 G C 0.908 175.856 174.900 0.080 0.000 1.128 212 G CA -0.064 45.122 45.100 0.143 0.000 0.784 212 G HN 0.244 nan 8.290 nan 0.000 0.542 213 K N 0.000 120.419 120.400 0.031 0.000 2.780 213 K HA 0.000 4.330 4.320 0.017 0.000 0.191 213 K CA 0.000 56.304 56.287 0.029 0.000 0.838 213 K CB 0.000 32.509 32.500 0.015 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543