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 2z3i_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLSQEESTLI ERATATINSI PISEDYSVAS AALSSDGRIF TGVNVYHFTG DATA SEQUENCE GPCAQLVVLG TAAAAAAGNL TCIVAIGNEN RGILSPCGRC RQVLLDLHPG DATA SEQUENCE IKAIVKDSDG QPTAVGIREL LPSGYVWEG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 L N 2.044 123.269 121.223 0.002 0.000 2.302 3 L HA 0.341 4.681 4.340 0.000 0.000 0.285 3 L C 1.164 178.034 176.870 0.001 0.000 1.090 3 L CA 0.143 54.984 54.840 0.002 0.000 0.866 3 L CB -0.005 42.055 42.059 0.002 0.000 1.244 3 L HN 0.669 nan 8.230 nan 0.000 0.435 4 S N 2.435 118.135 115.700 0.001 0.000 2.617 4 S HA 0.101 4.571 4.470 0.000 0.000 0.259 4 S C 0.928 175.527 174.600 -0.001 0.000 1.301 4 S CA -0.277 57.923 58.200 0.000 0.000 0.984 4 S CB 1.508 64.708 63.200 0.001 0.000 0.954 4 S HN 0.553 nan 8.310 nan 0.000 0.572 5 Q N 0.909 120.708 119.800 -0.003 0.000 2.049 5 Q HA -0.112 4.229 4.340 0.000 0.000 0.198 5 Q C 2.124 178.120 176.000 -0.006 0.000 0.971 5 Q CA 2.070 57.870 55.803 -0.005 0.000 0.833 5 Q CB -0.439 28.296 28.738 -0.006 0.000 0.896 5 Q HN 0.862 nan 8.270 nan 0.000 0.434 6 E N 0.434 120.630 120.200 -0.006 0.000 2.085 6 E HA -0.239 4.111 4.350 0.000 0.000 0.194 6 E C 1.798 178.395 176.600 -0.006 0.000 0.994 6 E CA 1.496 57.891 56.400 -0.008 0.000 0.801 6 E CB -0.506 29.190 29.700 -0.006 0.000 0.743 6 E HN 0.566 nan 8.360 nan 0.000 0.453 7 E N 0.928 121.126 120.200 -0.003 0.000 2.058 7 E HA -0.173 4.177 4.350 0.000 0.000 0.194 7 E C 2.215 178.814 176.600 -0.002 0.000 0.997 7 E CA 1.584 57.983 56.400 -0.001 0.000 0.801 7 E CB -0.132 29.569 29.700 0.001 0.000 0.746 7 E HN 0.236 nan 8.360 nan 0.000 0.450 8 S N -0.279 115.419 115.700 -0.003 0.000 2.368 8 S HA -0.145 4.325 4.470 0.000 0.000 0.224 8 S C 2.053 176.650 174.600 -0.006 0.000 1.029 8 S CA 1.749 59.947 58.200 -0.003 0.000 0.988 8 S CB -0.292 62.906 63.200 -0.003 0.000 0.838 8 S HN 0.215 nan 8.310 nan 0.000 0.462 9 T N 2.790 117.339 114.554 -0.009 0.000 2.746 9 T HA -0.034 4.316 4.350 0.000 0.000 0.267 9 T C 1.660 176.352 174.700 -0.014 0.000 1.039 9 T CA 1.248 63.340 62.100 -0.014 0.000 1.142 9 T CB -0.423 68.433 68.868 -0.020 0.000 0.866 9 T HN 0.186 nan 8.240 nan 0.000 0.444 10 L N 0.813 122.029 121.223 -0.011 0.000 2.012 10 L HA 0.006 4.346 4.340 0.000 0.000 0.210 10 L C 2.307 179.175 176.870 -0.003 0.000 1.073 10 L CA 1.400 56.235 54.840 -0.008 0.000 0.748 10 L CB -0.992 41.065 42.059 -0.002 0.000 0.891 10 L HN 0.309 nan 8.230 nan 0.000 0.431 11 I N -0.806 119.763 120.570 -0.001 0.000 2.163 11 I HA -0.334 3.836 4.170 0.000 0.000 0.243 11 I C 2.365 178.482 176.117 0.000 0.000 1.085 11 I CA 1.337 62.638 61.300 0.002 0.000 1.347 11 I CB -0.369 37.633 38.000 0.003 0.000 1.044 11 I HN 0.348 nan 8.210 nan 0.000 0.408 12 E N 0.368 120.566 120.200 -0.003 0.000 2.058 12 E HA -0.223 4.127 4.350 0.000 0.000 0.194 12 E C 2.385 178.981 176.600 -0.006 0.000 0.997 12 E CA 0.954 57.351 56.400 -0.005 0.000 0.801 12 E CB -0.091 29.604 29.700 -0.008 0.000 0.746 12 E HN 0.335 nan 8.360 nan 0.000 0.450 13 R N 0.306 120.800 120.500 -0.010 0.000 2.081 13 R HA -0.047 4.293 4.340 0.000 0.000 0.235 13 R C 2.230 178.527 176.300 -0.005 0.000 1.131 13 R CA 1.272 57.364 56.100 -0.013 0.000 0.960 13 R CB -0.748 29.538 30.300 -0.024 0.000 0.856 13 R HN 0.177 nan 8.270 nan 0.000 0.436 14 A N 0.252 123.073 122.820 0.001 0.000 1.930 14 A HA -0.097 4.223 4.320 0.000 0.000 0.217 14 A C 2.239 179.830 177.584 0.011 0.000 1.175 14 A CA 1.812 53.854 52.037 0.009 0.000 0.627 14 A CB -0.684 18.325 19.000 0.014 0.000 0.815 14 A HN 0.301 nan 8.150 nan 0.000 0.443 15 T N 0.509 115.068 114.554 0.008 0.000 2.708 15 T HA -0.064 4.286 4.350 0.000 0.000 0.266 15 T C 2.228 176.933 174.700 0.007 0.000 1.037 15 T CA 1.676 63.781 62.100 0.009 0.000 1.146 15 T CB -0.475 68.397 68.868 0.006 0.000 0.865 15 T HN 0.587 nan 8.240 nan 0.000 0.435 16 A N 1.288 124.110 122.820 0.003 0.000 1.933 16 A HA -0.126 4.194 4.320 0.000 0.000 0.218 16 A C 2.555 180.140 177.584 0.002 0.000 1.175 16 A CA 2.061 54.099 52.037 0.001 0.000 0.628 16 A CB -1.246 17.751 19.000 -0.004 0.000 0.814 16 A HN 0.483 nan 8.150 nan 0.000 0.444 17 T N -0.012 114.544 114.554 0.003 0.000 2.674 17 T HA -0.146 4.204 4.350 0.000 0.000 0.265 17 T C 1.841 176.548 174.700 0.012 0.000 1.039 17 T CA 1.628 63.731 62.100 0.005 0.000 1.150 17 T CB -0.331 68.541 68.868 0.006 0.000 0.864 17 T HN 0.354 nan 8.240 nan 0.000 0.427 18 I N 2.130 122.711 120.570 0.018 0.000 2.315 18 I HA -0.094 4.076 4.170 0.000 0.000 0.248 18 I C 1.730 177.862 176.117 0.025 0.000 1.117 18 I CA 1.162 62.478 61.300 0.028 0.000 1.404 18 I CB -0.507 37.513 38.000 0.033 0.000 1.071 18 I HN 0.065 nan 8.210 nan 0.000 0.419 19 N N 0.252 118.962 118.700 0.017 0.000 2.364 19 N HA -0.133 4.607 4.740 0.000 0.000 0.183 19 N C 1.975 177.493 175.510 0.013 0.000 1.022 19 N CA 1.415 54.473 53.050 0.014 0.000 0.883 19 N CB -0.492 38.001 38.487 0.010 0.000 0.965 19 N HN 0.561 nan 8.380 nan 0.000 0.438 20 S N 0.008 115.714 115.700 0.011 0.000 2.496 20 S HA 0.049 4.519 4.470 0.000 0.000 0.224 20 S C 0.956 175.562 174.600 0.010 0.000 0.996 20 S CA -0.310 57.894 58.200 0.007 0.000 0.927 20 S CB -0.506 62.695 63.200 0.001 0.000 0.774 20 S HN 0.401 nan 8.310 nan 0.000 0.524 21 I N -1.012 119.569 120.570 0.017 0.000 2.707 21 I HA 0.659 4.829 4.170 0.000 0.000 0.309 21 I C -2.964 173.176 176.117 0.038 0.000 1.001 21 I CA -3.019 58.295 61.300 0.024 0.000 1.129 21 I CB 0.512 38.526 38.000 0.024 0.000 1.308 21 I HN -0.230 nan 8.210 nan 0.000 0.466 22 P HA 0.211 nan 4.420 nan 0.000 0.265 22 P C -0.391 176.948 177.300 0.064 0.000 1.193 22 P CA 0.064 63.194 63.100 0.051 0.000 0.765 22 P CB 0.349 32.084 31.700 0.058 0.000 0.823 23 I N 1.600 122.196 120.570 0.044 0.000 2.752 23 I HA 0.059 4.229 4.170 0.000 0.000 0.289 23 I C 0.893 177.033 176.117 0.039 0.000 1.197 23 I CA 1.072 62.394 61.300 0.038 0.000 1.432 23 I CB 0.036 38.047 38.000 0.020 0.000 1.359 23 I HN 0.314 nan 8.210 nan 0.000 0.571 24 S N 4.535 120.258 115.700 0.038 0.000 2.533 24 S HA 0.271 4.741 4.470 0.000 0.000 0.271 24 S C 0.199 174.775 174.600 -0.040 0.000 1.143 24 S CA -0.718 57.488 58.200 0.010 0.000 0.891 24 S CB 1.668 64.914 63.200 0.077 0.000 1.105 24 S HN 0.691 nan 8.310 nan 0.000 0.468 25 E N 1.482 121.622 120.200 -0.100 0.000 2.435 25 E HA -0.015 4.335 4.350 0.000 0.000 0.195 25 E C 0.283 176.759 176.600 -0.205 0.000 1.029 25 E CA 0.418 56.728 56.400 -0.150 0.000 0.865 25 E CB 0.190 29.782 29.700 -0.179 0.000 0.833 25 E HN 0.575 nan 8.360 nan 0.000 0.510 26 D N -0.318 119.918 120.400 -0.273 0.000 2.183 26 D HA -0.052 4.588 4.640 0.000 0.000 0.205 26 D C -0.044 176.045 176.300 -0.351 0.000 0.962 26 D CA 0.969 54.724 54.000 -0.408 0.000 0.849 26 D CB 0.275 40.570 40.800 -0.842 0.000 0.978 26 D HN 0.231 nan 8.370 nan 0.000 0.488 27 Y N 0.285 120.623 120.300 0.064 0.000 2.749 27 Y HA 0.254 4.804 4.550 0.000 0.000 0.343 27 Y C 0.682 176.606 175.900 0.040 0.000 1.015 27 Y CA -0.640 57.494 58.100 0.057 0.000 1.270 27 Y CB 1.243 39.729 38.460 0.043 0.000 1.097 27 Y HN -0.179 nan 8.280 nan 0.000 0.571 28 S N -0.435 115.357 115.700 0.153 0.000 2.733 28 S HA 0.381 4.851 4.470 0.000 0.000 0.247 28 S C -0.294 174.353 174.600 0.079 0.000 1.043 28 S CA -0.218 58.034 58.200 0.087 0.000 1.066 28 S CB 0.361 63.586 63.200 0.042 0.000 1.045 28 S HN 0.173 nan 8.310 nan 0.000 0.586 29 V N 1.443 121.414 119.914 0.095 0.000 2.808 29 V HA 0.845 4.965 4.120 0.000 0.000 0.308 29 V C -0.286 175.851 176.094 0.071 0.000 1.099 29 V CA -0.563 61.781 62.300 0.073 0.000 0.920 29 V CB 1.460 33.325 31.823 0.071 0.000 1.014 29 V HN 0.513 nan 8.190 nan 0.000 0.425 30 A N 2.599 125.450 122.820 0.052 0.000 2.330 30 A HA 0.968 5.288 4.320 0.000 0.000 0.329 30 A C -0.236 177.370 177.584 0.037 0.000 1.135 30 A CA -0.490 51.572 52.037 0.043 0.000 0.817 30 A CB 1.930 20.949 19.000 0.032 0.000 1.269 30 A HN 0.945 nan 8.150 nan 0.000 0.469 31 S N -0.848 114.873 115.700 0.035 0.000 2.570 31 S HA 0.804 5.274 4.470 0.000 0.000 0.286 31 S C -0.804 173.816 174.600 0.034 0.000 1.099 31 S CA 0.139 58.359 58.200 0.033 0.000 0.913 31 S CB 1.621 64.842 63.200 0.034 0.000 1.085 31 S HN 2.086 nan 8.310 nan 0.000 0.480 32 A N 1.674 124.513 122.820 0.030 0.000 2.449 32 A HA 0.936 5.256 4.320 0.000 0.000 0.302 32 A C -0.631 176.975 177.584 0.036 0.000 1.048 32 A CA -0.367 51.691 52.037 0.034 0.000 0.708 32 A CB 1.437 20.445 19.000 0.013 0.000 1.274 32 A HN 1.466 nan 8.150 nan 0.000 0.410 33 A N 1.018 123.877 122.820 0.065 0.000 2.435 33 A HA 0.767 5.087 4.320 0.000 0.000 0.304 33 A C -1.347 176.286 177.584 0.083 0.000 1.064 33 A CA -0.500 51.572 52.037 0.058 0.000 0.727 33 A CB 1.331 20.356 19.000 0.042 0.000 1.284 33 A HN 1.708 nan 8.150 nan 0.000 0.415 34 L N 1.993 123.243 121.223 0.045 0.000 2.307 34 L HA 0.673 5.013 4.340 0.000 0.000 0.284 34 L C 0.538 177.449 176.870 0.067 0.000 1.023 34 L CA 0.172 55.038 54.840 0.043 0.000 0.810 34 L CB 1.555 43.620 42.059 0.011 0.000 1.231 34 L HN 0.840 nan 8.230 nan 0.000 0.423 35 S N 2.333 118.107 115.700 0.122 0.000 2.672 35 S HA 0.344 4.814 4.470 0.000 0.000 0.276 35 S C 1.098 175.740 174.600 0.070 0.000 1.207 35 S CA -0.084 58.188 58.200 0.120 0.000 1.002 35 S CB 1.352 64.700 63.200 0.248 0.000 0.998 35 S HN 0.680 nan 8.310 nan 0.000 0.542 36 S N 1.245 116.981 115.700 0.060 0.000 2.380 36 S HA -0.173 4.297 4.470 0.000 0.000 0.229 36 S C 1.331 175.956 174.600 0.042 0.000 1.043 36 S CA 2.012 60.239 58.200 0.045 0.000 1.038 36 S CB -0.776 62.452 63.200 0.047 0.000 0.872 36 S HN 0.974 nan 8.310 nan 0.000 0.456 37 D N -0.797 119.635 120.400 0.054 0.000 2.340 37 D HA 0.250 4.890 4.640 0.000 0.000 0.220 37 D C 1.114 177.431 176.300 0.029 0.000 1.039 37 D CA 0.814 54.840 54.000 0.043 0.000 0.866 37 D CB -0.443 40.389 40.800 0.053 0.000 0.913 37 D HN 0.409 nan 8.370 nan 0.000 0.523 38 G N -0.145 108.671 108.800 0.025 0.000 2.176 38 G HA2 -0.288 3.672 3.960 0.000 0.000 0.232 38 G HA3 -0.288 3.672 3.960 0.000 0.000 0.232 38 G C 0.240 175.115 174.900 -0.041 0.000 0.986 38 G CA -0.274 44.823 45.100 -0.004 0.000 0.643 38 G HN 0.434 nan 8.290 nan 0.000 0.522 39 R N -0.232 120.242 120.500 -0.044 0.000 2.531 39 R HA 0.715 5.055 4.340 0.000 0.000 0.273 39 R C 0.360 176.466 176.300 -0.323 0.000 1.070 39 R CA -0.105 55.867 56.100 -0.214 0.000 1.112 39 R CB 0.840 30.991 30.300 -0.248 0.000 1.049 39 R HN 0.302 nan 8.270 nan 0.000 0.508 40 I N 2.343 122.602 120.570 -0.519 0.000 2.474 40 I HA 0.369 4.539 4.170 0.000 0.000 0.294 40 I C -0.872 174.819 176.117 -0.710 0.000 1.005 40 I CA -0.535 60.523 61.300 -0.402 0.000 1.113 40 I CB 1.213 39.097 38.000 -0.194 0.000 1.289 40 I HN 0.348 nan 8.210 nan 0.000 0.436 41 F N 2.737 122.674 119.950 -0.022 0.000 2.551 41 F HA 0.588 5.115 4.527 0.000 0.000 0.316 41 F C 0.421 176.210 175.800 -0.019 0.000 1.089 41 F CA -0.605 57.383 58.000 -0.020 0.000 0.915 41 F CB 2.336 41.322 39.000 -0.022 0.000 1.186 41 F HN 0.374 nan 8.300 nan 0.000 0.456 42 T N -0.731 113.906 114.554 0.138 0.000 2.926 42 T HA 0.988 5.338 4.350 0.000 0.000 0.289 42 T C -0.368 174.374 174.700 0.070 0.000 1.054 42 T CA -0.912 61.231 62.100 0.073 0.000 1.015 42 T CB 2.045 70.928 68.868 0.026 0.000 1.167 42 T HN 1.029 nan 8.240 nan 0.000 0.526 43 G N -0.492 108.335 108.800 0.044 0.000 2.523 43 G HA2 0.610 4.570 3.960 0.000 0.000 0.291 43 G HA3 0.610 4.570 3.960 0.000 0.000 0.291 43 G C -1.127 173.789 174.900 0.027 0.000 1.450 43 G CA -0.203 44.915 45.100 0.030 0.000 0.790 43 G HN 1.622 nan 8.290 nan 0.000 0.496 44 V N -1.337 118.589 119.914 0.021 0.000 3.074 44 V HA 0.807 4.927 4.120 0.000 0.000 0.314 44 V C 0.062 176.208 176.094 0.087 0.000 1.117 44 V CA -1.080 61.251 62.300 0.051 0.000 1.014 44 V CB 1.831 33.685 31.823 0.051 0.000 1.057 44 V HN 1.116 nan 8.190 nan 0.000 0.438 45 N N 0.915 119.695 118.700 0.134 0.000 2.381 45 N HA 0.336 5.076 4.740 0.000 0.000 0.254 45 N C -0.804 174.861 175.510 0.259 0.000 1.264 45 N CA -0.268 52.873 53.050 0.153 0.000 0.942 45 N CB 1.673 40.245 38.487 0.141 0.000 1.190 45 N HN 0.667 nan 8.380 nan 0.000 0.495 46 V N 1.301 121.343 119.914 0.212 0.000 2.398 46 V HA 0.130 4.250 4.120 0.000 0.000 0.282 46 V C -1.056 175.136 176.094 0.163 0.000 1.014 46 V CA -0.824 61.635 62.300 0.266 0.000 0.838 46 V CB 0.092 32.038 31.823 0.205 0.000 1.018 46 V HN 0.654 nan 8.190 nan 0.000 0.432 47 Y N 4.948 125.276 120.300 0.047 0.000 2.442 47 Y HA 0.429 4.979 4.550 0.000 0.000 0.330 47 Y C 0.169 176.131 175.900 0.104 0.000 1.129 47 Y CA 0.689 58.810 58.100 0.034 0.000 1.365 47 Y CB 0.203 38.649 38.460 -0.022 0.000 1.233 47 Y HN 0.702 nan 8.280 nan 0.000 0.529 48 H N 6.692 125.433 119.070 -0.548 0.000 3.112 48 H HA 0.028 4.584 4.556 0.000 0.000 0.347 48 H C -0.110 174.955 175.328 -0.438 0.000 1.188 48 H CA -0.502 55.362 56.048 -0.307 0.000 1.240 48 H CB 0.764 30.396 29.762 -0.216 0.000 1.920 48 H HN 0.716 nan 8.280 nan 0.000 0.535 49 F N 2.196 121.752 119.950 -0.656 0.000 2.333 49 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 49 F C 1.778 177.474 175.800 -0.173 0.000 1.083 49 F CA 1.314 59.103 58.000 -0.351 0.000 1.395 49 F CB -0.499 38.346 39.000 -0.258 0.000 1.056 49 F HN 0.370 nan 8.300 nan 0.000 0.529 50 T N -2.763 111.336 114.554 -0.760 0.000 3.148 50 T HA 0.431 4.781 4.350 0.000 0.000 0.253 50 T C 1.349 175.934 174.700 -0.191 0.000 1.134 50 T CA 0.296 62.152 62.100 -0.406 0.000 1.051 50 T CB -0.417 68.227 68.868 -0.375 0.000 0.959 50 T HN 1.038 nan 8.240 nan 0.000 0.525 51 G N 0.501 109.190 108.800 -0.185 0.000 2.309 51 G HA2 0.103 4.063 3.960 0.000 0.000 0.183 51 G HA3 0.103 4.063 3.960 0.000 0.000 0.183 51 G C 0.285 175.107 174.900 -0.131 0.000 1.063 51 G CA -0.485 44.525 45.100 -0.150 0.000 0.768 51 G HN 0.880 nan 8.290 nan 0.000 0.490 52 G N 0.775 109.495 108.800 -0.133 0.000 2.287 52 G HA2 0.423 4.383 3.960 0.000 0.000 0.235 52 G HA3 0.423 4.383 3.960 0.000 0.000 0.235 52 G C -1.147 173.710 174.900 -0.072 0.000 1.258 52 G CA 0.074 45.126 45.100 -0.081 0.000 0.884 52 G HN 0.351 nan 8.290 nan 0.000 0.518 53 P HA 0.108 nan 4.420 nan 0.000 0.268 53 P C 0.523 177.828 177.300 0.008 0.000 1.204 53 P CA -0.433 62.656 63.100 -0.019 0.000 0.768 53 P CB 0.607 32.303 31.700 -0.008 0.000 0.842 54 C N 2.393 121.697 119.300 0.006 0.000 2.745 54 C HA 0.175 4.635 4.460 0.000 0.000 0.387 54 C C 2.552 177.566 174.990 0.040 0.000 1.312 54 C CA 0.629 59.665 59.018 0.031 0.000 2.204 54 C CB -0.465 27.289 27.740 0.023 0.000 2.686 54 C HN 0.745 nan 8.230 nan 0.000 0.705 55 A N 0.692 123.544 122.820 0.053 0.000 1.940 55 A HA -0.216 4.104 4.320 0.000 0.000 0.219 55 A C 1.977 179.583 177.584 0.035 0.000 1.176 55 A CA 1.972 54.039 52.037 0.050 0.000 0.631 55 A CB -0.563 18.469 19.000 0.054 0.000 0.814 55 A HN 0.945 nan 8.150 nan 0.000 0.446 56 Q N -0.059 119.759 119.800 0.030 0.000 2.124 56 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 56 Q C 1.959 177.971 176.000 0.018 0.000 0.977 56 Q CA 1.412 57.230 55.803 0.024 0.000 0.850 56 Q CB -0.444 28.307 28.738 0.022 0.000 0.901 56 Q HN 0.714 nan 8.270 nan 0.000 0.429 57 L N -0.719 120.513 121.223 0.015 0.000 2.093 57 L HA -0.120 4.220 4.340 0.000 0.000 0.208 57 L C 2.099 178.970 176.870 0.003 0.000 1.085 57 L CA 0.601 55.445 54.840 0.006 0.000 0.755 57 L CB -0.506 41.550 42.059 -0.006 0.000 0.904 57 L HN 0.111 nan 8.230 nan 0.000 0.435 58 V N -0.463 119.457 119.914 0.009 0.000 2.343 58 V HA -0.231 3.889 4.120 0.000 0.000 0.247 58 V C 2.487 178.585 176.094 0.007 0.000 1.051 58 V CA 1.386 63.691 62.300 0.008 0.000 1.036 58 V CB -0.170 31.664 31.823 0.018 0.000 0.654 58 V HN 0.185 nan 8.190 nan 0.000 0.451 59 V N -0.115 119.810 119.914 0.017 0.000 2.343 59 V HA -0.255 3.865 4.120 0.000 0.000 0.247 59 V C 2.316 178.397 176.094 -0.021 0.000 1.051 59 V CA 1.876 64.191 62.300 0.025 0.000 1.036 59 V CB -0.514 31.334 31.823 0.042 0.000 0.654 59 V HN 0.450 nan 8.190 nan 0.000 0.451 60 L N 0.241 121.454 121.223 -0.016 0.000 2.046 60 L HA -0.116 4.224 4.340 0.000 0.000 0.208 60 L C 2.597 179.440 176.870 -0.045 0.000 1.077 60 L CA 1.915 56.746 54.840 -0.015 0.000 0.747 60 L CB -1.245 40.842 42.059 0.047 0.000 0.896 60 L HN 0.495 nan 8.230 nan 0.000 0.432 61 G N -0.954 107.822 108.800 -0.039 0.000 2.421 61 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 61 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 61 G C 1.582 176.435 174.900 -0.078 0.000 1.143 61 G CA 0.956 46.026 45.100 -0.050 0.000 0.784 61 G HN 0.259 nan 8.290 nan 0.000 0.541 62 T N 1.670 116.179 114.554 -0.074 0.000 2.746 62 T HA 0.012 4.362 4.350 0.000 0.000 0.267 62 T C 2.819 177.355 174.700 -0.272 0.000 1.039 62 T CA 1.467 63.524 62.100 -0.071 0.000 1.142 62 T CB -0.297 68.589 68.868 0.031 0.000 0.866 62 T HN 0.347 nan 8.240 nan 0.000 0.444 63 A N 1.431 123.963 122.820 -0.480 0.000 1.898 63 A HA 0.220 4.540 4.320 0.000 0.000 0.216 63 A C 2.643 179.892 177.584 -0.558 0.000 1.181 63 A CA 1.719 53.131 52.037 -1.042 0.000 0.620 63 A CB -1.095 17.437 19.000 -0.780 0.000 0.819 63 A HN 0.495 nan 8.150 nan 0.000 0.442 64 A N -0.153 122.507 122.820 -0.267 0.000 1.933 64 A HA 0.185 4.505 4.320 0.000 0.000 0.218 64 A C 2.424 179.937 177.584 -0.118 0.000 1.175 64 A CA 1.887 53.840 52.037 -0.141 0.000 0.628 64 A CB -0.892 18.065 19.000 -0.072 0.000 0.814 64 A HN 1.069 nan 8.150 nan 0.000 0.444 65 A N -0.543 122.207 122.820 -0.117 0.000 2.019 65 A HA 0.260 4.580 4.320 0.000 0.000 0.219 65 A C 2.041 179.596 177.584 -0.047 0.000 1.164 65 A CA 1.633 53.631 52.037 -0.064 0.000 0.644 65 A CB -0.547 18.428 19.000 -0.042 0.000 0.805 65 A HN 1.095 nan 8.150 nan 0.000 0.449 66 A N -1.654 121.112 122.820 -0.091 0.000 2.379 66 A HA 0.564 4.884 4.320 0.000 0.000 0.236 66 A C 1.227 178.804 177.584 -0.011 0.000 1.272 66 A CA 0.865 52.901 52.037 -0.002 0.000 0.886 66 A CB -1.002 18.085 19.000 0.145 0.000 0.962 66 A HN 1.907 nan 8.150 nan 0.000 0.504 67 A N -1.435 121.354 122.820 -0.052 0.000 2.640 67 A HA -0.091 4.229 4.320 0.000 0.000 0.300 67 A C 1.594 179.166 177.584 -0.019 0.000 1.499 67 A CA 1.238 53.257 52.037 -0.029 0.000 0.759 67 A CB -1.940 17.061 19.000 0.002 0.000 1.048 67 A HN 1.867 nan 8.150 nan 0.000 0.450 68 A N -0.793 121.970 122.820 -0.094 0.000 2.067 68 A HA 0.422 4.742 4.320 0.000 0.000 0.219 68 A C 2.613 180.212 177.584 0.025 0.000 1.158 68 A CA 1.930 53.943 52.037 -0.040 0.000 0.661 68 A CB -0.794 18.023 19.000 -0.305 0.000 0.801 68 A HN 2.921 nan 8.150 nan 0.000 0.452 69 G N -0.200 108.612 108.800 0.020 0.000 2.527 69 G HA2 -0.315 3.646 3.960 0.000 0.000 0.268 69 G HA3 -0.315 3.646 3.960 0.000 0.000 0.268 69 G C -0.150 174.829 174.900 0.132 0.000 1.175 69 G CA 0.041 45.179 45.100 0.063 0.000 0.962 69 G HN 0.757 nan 8.290 nan 0.000 0.560 70 N N 0.565 119.341 118.700 0.127 0.000 2.497 70 N HA 0.440 5.180 4.740 0.000 0.000 0.268 70 N C 0.059 175.605 175.510 0.060 0.000 1.171 70 N CA -0.213 52.947 53.050 0.184 0.000 0.948 70 N CB 0.642 39.206 38.487 0.129 0.000 1.069 70 N HN 0.472 nan 8.380 nan 0.000 0.460 71 L N 1.463 122.625 121.223 -0.102 0.000 2.309 71 L HA 0.290 4.630 4.340 0.000 0.000 0.282 71 L C 1.554 178.368 176.870 -0.093 0.000 1.036 71 L CA -0.436 54.275 54.840 -0.215 0.000 0.806 71 L CB 1.573 43.309 42.059 -0.538 0.000 1.220 71 L HN 0.734 nan 8.230 nan 0.000 0.429 72 T N -2.613 111.919 114.554 -0.036 0.000 3.015 72 T HA 0.103 4.453 4.350 0.000 0.000 0.250 72 T C 0.348 175.044 174.700 -0.007 0.000 1.057 72 T CA -0.177 61.919 62.100 -0.005 0.000 1.066 72 T CB 0.252 69.126 68.868 0.010 0.000 0.959 72 T HN 0.519 nan 8.240 nan 0.000 0.488 73 C N 0.096 119.387 119.300 -0.015 0.000 3.171 73 C HA 0.826 5.286 4.460 0.000 0.000 0.336 73 C C -1.774 173.211 174.990 -0.009 0.000 1.198 73 C CA -1.146 57.868 59.018 -0.007 0.000 1.319 73 C CB 1.051 28.792 27.740 0.001 0.000 1.682 73 C HN 0.686 nan 8.230 nan 0.000 0.497 74 I N 3.854 124.423 120.570 -0.003 0.000 2.827 74 I HA 0.813 4.983 4.170 0.000 0.000 0.298 74 I C -1.439 174.683 176.117 0.009 0.000 1.235 74 I CA -0.370 60.931 61.300 0.002 0.000 1.021 74 I CB 2.021 40.017 38.000 -0.006 0.000 1.259 74 I HN 0.603 nan 8.210 nan 0.000 0.427 75 V N 5.919 125.841 119.914 0.013 0.000 3.049 75 V HA 0.945 5.065 4.120 0.000 0.000 0.309 75 V C -1.153 174.953 176.094 0.019 0.000 1.148 75 V CA -0.128 62.181 62.300 0.015 0.000 0.990 75 V CB 2.086 33.916 31.823 0.012 0.000 1.039 75 V HN 0.908 nan 8.190 nan 0.000 0.430 76 A N 5.991 128.823 122.820 0.021 0.000 2.365 76 A HA 0.915 5.235 4.320 0.000 0.000 0.318 76 A C -1.307 176.292 177.584 0.024 0.000 1.091 76 A CA -0.605 51.448 52.037 0.025 0.000 0.763 76 A CB 1.333 20.350 19.000 0.029 0.000 1.248 76 A HN 0.645 nan 8.150 nan 0.000 0.442 77 I N 2.144 122.729 120.570 0.026 0.000 2.466 77 I HA 0.415 4.585 4.170 0.000 0.000 0.289 77 I C 0.792 176.926 176.117 0.029 0.000 1.026 77 I CA -0.216 61.099 61.300 0.024 0.000 1.078 77 I CB 1.159 39.171 38.000 0.019 0.000 1.249 77 I HN 0.784 nan 8.210 nan 0.000 0.429 78 G N 4.920 113.736 108.800 0.027 0.000 2.476 78 G HA2 0.289 4.249 3.960 0.000 0.000 0.269 78 G HA3 0.289 4.249 3.960 0.000 0.000 0.269 78 G C 0.237 175.153 174.900 0.026 0.000 1.195 78 G CA -0.415 44.703 45.100 0.029 0.000 0.843 78 G HN 0.742 nan 8.290 nan 0.000 0.545 79 N N -0.435 118.283 118.700 0.029 0.000 2.288 79 N HA 0.005 4.745 4.740 0.000 0.000 0.237 79 N C 0.272 175.793 175.510 0.017 0.000 1.311 79 N CA 0.210 53.275 53.050 0.026 0.000 0.909 79 N CB 0.026 38.531 38.487 0.031 0.000 1.167 79 N HN 0.768 nan 8.380 nan 0.000 0.476 80 E N -1.421 118.788 120.200 0.014 0.000 2.360 80 E HA -0.288 4.062 4.350 0.000 0.000 0.238 80 E C -0.749 175.856 176.600 0.009 0.000 1.186 80 E CA 0.553 56.959 56.400 0.010 0.000 0.719 80 E CB -1.701 28.003 29.700 0.006 0.000 1.236 80 E HN 0.672 nan 8.360 nan 0.000 0.386 81 N N -1.473 117.233 118.700 0.010 0.000 2.741 81 N HA -0.230 4.510 4.740 0.000 0.000 0.250 81 N C 0.659 176.175 175.510 0.009 0.000 1.115 81 N CA 1.528 54.584 53.050 0.009 0.000 0.724 81 N CB -0.854 37.636 38.487 0.006 0.000 1.090 81 N HN 0.484 nan 8.380 nan 0.000 0.558 82 R N 0.533 121.040 120.500 0.011 0.000 2.189 82 R HA 0.103 4.443 4.340 0.000 0.000 0.218 82 R C 1.625 177.932 176.300 0.012 0.000 1.074 82 R CA 0.975 57.082 56.100 0.011 0.000 0.991 82 R CB -0.067 30.241 30.300 0.013 0.000 0.883 82 R HN 0.459 nan 8.270 nan 0.000 0.457 83 G N 1.110 109.917 108.800 0.012 0.000 2.584 83 G HA2 -0.295 3.665 3.960 0.000 0.000 0.229 83 G HA3 -0.295 3.665 3.960 0.000 0.000 0.229 83 G C -0.167 174.742 174.900 0.014 0.000 1.320 83 G CA -0.554 44.553 45.100 0.012 0.000 0.891 83 G HN 0.153 nan 8.290 nan 0.000 0.573 84 I N 0.995 121.573 120.570 0.013 0.000 2.683 84 I HA 0.275 4.445 4.170 0.000 0.000 0.286 84 I C 0.725 176.852 176.117 0.016 0.000 1.175 84 I CA 0.318 61.627 61.300 0.015 0.000 1.429 84 I CB 0.249 38.257 38.000 0.013 0.000 1.371 84 I HN 0.374 nan 8.210 nan 0.000 0.569 85 L N 5.922 127.157 121.223 0.020 0.000 2.341 85 L HA 0.396 4.736 4.340 0.000 0.000 0.278 85 L C 0.168 177.051 176.870 0.021 0.000 1.005 85 L CA -0.597 54.256 54.840 0.022 0.000 0.818 85 L CB 1.672 43.747 42.059 0.026 0.000 1.259 85 L HN 0.529 nan 8.230 nan 0.000 0.418 86 S N 3.114 118.826 115.700 0.020 0.000 2.572 86 S HA 0.191 4.661 4.470 0.000 0.000 0.279 86 S C -2.126 172.487 174.600 0.022 0.000 1.341 86 S CA -0.790 57.422 58.200 0.020 0.000 1.043 86 S CB 0.215 63.426 63.200 0.019 0.000 0.887 86 S HN 0.415 nan 8.310 nan 0.000 0.516 87 P HA 0.106 nan 4.420 nan 0.000 0.266 87 P C 0.324 177.638 177.300 0.022 0.000 1.195 87 P CA -0.464 62.649 63.100 0.023 0.000 0.768 87 P CB -0.110 31.603 31.700 0.023 0.000 0.838 88 C N 0.884 120.196 119.300 0.021 0.000 2.639 88 C HA 0.490 4.950 4.460 0.000 0.000 0.360 88 C C 2.349 177.348 174.990 0.015 0.000 1.351 88 C CA 0.412 59.442 59.018 0.019 0.000 2.408 88 C CB -0.459 27.292 27.740 0.018 0.000 2.517 88 C HN 0.743 nan 8.230 nan 0.000 0.696 89 G N 0.266 109.074 108.800 0.013 0.000 2.440 89 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 89 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 89 G C 1.778 176.682 174.900 0.008 0.000 1.154 89 G CA 0.977 46.085 45.100 0.013 0.000 0.767 89 G HN 0.980 nan 8.290 nan 0.000 0.552 90 R N -0.401 120.098 120.500 -0.002 0.000 2.073 90 R HA -0.105 4.235 4.340 0.000 0.000 0.234 90 R C 2.616 178.913 176.300 -0.006 0.000 1.134 90 R CA 1.780 57.872 56.100 -0.013 0.000 0.952 90 R CB -0.764 29.519 30.300 -0.027 0.000 0.850 90 R HN 0.357 nan 8.270 nan 0.000 0.433 91 C N 0.421 119.723 119.300 0.002 0.000 2.401 91 C HA -0.077 4.383 4.460 0.000 0.000 0.276 91 C C 2.693 177.695 174.990 0.020 0.000 1.233 91 C CA 0.947 59.972 59.018 0.011 0.000 1.753 91 C CB -1.033 26.716 27.740 0.016 0.000 2.029 91 C HN 0.544 nan 8.230 nan 0.000 0.478 92 R N 0.068 120.582 120.500 0.023 0.000 2.081 92 R HA -0.165 4.175 4.340 0.000 0.000 0.235 92 R C 2.269 178.592 176.300 0.039 0.000 1.131 92 R CA 1.524 57.643 56.100 0.032 0.000 0.960 92 R CB -0.384 29.935 30.300 0.031 0.000 0.856 92 R HN 0.481 nan 8.270 nan 0.000 0.436 93 Q N 0.687 120.508 119.800 0.034 0.000 2.046 93 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 93 Q C 1.994 178.013 176.000 0.030 0.000 0.975 93 Q CA 1.578 57.408 55.803 0.046 0.000 0.836 93 Q CB -0.096 28.665 28.738 0.038 0.000 0.896 93 Q HN 0.120 nan 8.270 nan 0.000 0.428 94 V N 0.566 120.484 119.914 0.006 0.000 2.343 94 V HA -0.270 3.850 4.120 0.000 0.000 0.247 94 V C 2.326 178.439 176.094 0.031 0.000 1.051 94 V CA 1.789 64.085 62.300 -0.006 0.000 1.036 94 V CB -0.674 31.139 31.823 -0.017 0.000 0.654 94 V HN 0.358 nan 8.190 nan 0.000 0.451 95 L N -0.793 120.463 121.223 0.054 0.000 2.046 95 L HA -0.187 4.153 4.340 0.000 0.000 0.208 95 L C 2.470 179.390 176.870 0.084 0.000 1.077 95 L CA 1.315 56.210 54.840 0.092 0.000 0.747 95 L CB -0.626 41.479 42.059 0.076 0.000 0.896 95 L HN 0.339 nan 8.230 nan 0.000 0.432 96 L N -0.214 121.046 121.223 0.062 0.000 2.046 96 L HA -0.226 4.114 4.340 0.000 0.000 0.208 96 L C 1.976 178.876 176.870 0.050 0.000 1.077 96 L CA 1.926 56.800 54.840 0.057 0.000 0.747 96 L CB -0.613 41.480 42.059 0.057 0.000 0.896 96 L HN 0.212 nan 8.230 nan 0.000 0.432 97 D N -1.001 119.430 120.400 0.051 0.000 2.194 97 D HA -0.045 4.595 4.640 0.000 0.000 0.204 97 D C 2.205 178.513 176.300 0.013 0.000 0.964 97 D CA 1.274 55.311 54.000 0.062 0.000 0.846 97 D CB 0.189 41.044 40.800 0.092 0.000 0.962 97 D HN 0.389 nan 8.370 nan 0.000 0.490 98 L N -1.040 120.159 121.223 -0.040 0.000 2.470 98 L HA 0.116 4.456 4.340 0.000 0.000 0.219 98 L C 0.224 176.838 176.870 -0.426 0.000 1.071 98 L CA 0.422 55.139 54.840 -0.204 0.000 0.850 98 L CB 0.307 42.239 42.059 -0.211 0.000 1.040 98 L HN -0.054 nan 8.230 nan 0.000 0.475 99 H N -0.595 118.485 119.070 0.015 0.000 2.511 99 H HA 0.151 4.707 4.556 0.000 0.000 0.228 99 H C -1.814 173.524 175.328 0.016 0.000 1.424 99 H CA -1.165 54.891 56.048 0.013 0.000 1.321 99 H CB 0.612 30.378 29.762 0.008 0.000 1.720 99 H HN -0.079 nan 8.280 nan 0.000 0.512 100 P HA -0.131 nan 4.420 nan 0.000 0.221 100 P C 1.602 178.939 177.300 0.062 0.000 1.145 100 P CA 1.198 64.333 63.100 0.059 0.000 0.795 100 P CB 0.259 31.978 31.700 0.032 0.000 0.775 101 G N -0.746 108.099 108.800 0.075 0.000 2.985 101 G HA2 0.033 3.993 3.960 0.000 0.000 0.209 101 G HA3 0.033 3.993 3.960 0.000 0.000 0.209 101 G C 0.650 175.583 174.900 0.055 0.000 1.165 101 G CA -0.257 44.878 45.100 0.059 0.000 0.776 101 G HN 0.284 nan 8.290 nan 0.000 0.541 102 I N 0.496 121.107 120.570 0.069 0.000 2.779 102 I HA 0.291 4.461 4.170 0.000 0.000 0.285 102 I C -0.155 175.981 176.117 0.031 0.000 1.134 102 I CA -0.365 60.960 61.300 0.042 0.000 1.398 102 I CB 0.858 38.883 38.000 0.040 0.000 1.404 102 I HN -0.068 nan 8.210 nan 0.000 0.587 103 K N 5.338 125.749 120.400 0.019 0.000 2.208 103 K HA 0.744 5.064 4.320 0.000 0.000 0.247 103 K C -1.185 175.423 176.600 0.014 0.000 0.953 103 K CA -0.854 55.444 56.287 0.017 0.000 0.837 103 K CB 1.921 34.429 32.500 0.014 0.000 1.131 103 K HN 0.606 nan 8.250 nan 0.000 0.431 104 A N 2.427 125.256 122.820 0.016 0.000 2.365 104 A HA 0.559 4.879 4.320 0.000 0.000 0.318 104 A C -0.509 177.083 177.584 0.013 0.000 1.091 104 A CA -0.837 51.209 52.037 0.014 0.000 0.763 104 A CB 0.473 19.484 19.000 0.018 0.000 1.248 104 A HN 0.706 nan 8.150 nan 0.000 0.442 105 I N 2.604 123.182 120.570 0.012 0.000 2.416 105 I HA 0.396 4.566 4.170 0.000 0.000 0.288 105 I C 0.145 176.270 176.117 0.013 0.000 1.051 105 I CA -0.127 61.180 61.300 0.011 0.000 1.375 105 I CB 0.986 38.992 38.000 0.009 0.000 1.407 105 I HN 0.562 nan 8.210 nan 0.000 0.516 106 V N 2.968 122.889 119.914 0.012 0.000 3.158 106 V HA 0.561 4.681 4.120 0.000 0.000 0.311 106 V C -0.615 175.486 176.094 0.011 0.000 1.181 106 V CA -1.244 61.063 62.300 0.013 0.000 1.054 106 V CB 1.932 33.763 31.823 0.014 0.000 1.085 106 V HN 0.549 nan 8.190 nan 0.000 0.446 107 K N 2.044 122.451 120.400 0.011 0.000 2.227 107 K HA 0.387 4.707 4.320 0.000 0.000 0.280 107 K C -0.539 176.066 176.600 0.009 0.000 1.041 107 K CA -0.451 55.842 56.287 0.010 0.000 0.905 107 K CB 0.868 33.374 32.500 0.009 0.000 1.068 107 K HN 0.991 nan 8.250 nan 0.000 0.470 108 D N 0.934 121.339 120.400 0.009 0.000 2.398 108 D HA -0.086 4.554 4.640 0.000 0.000 0.264 108 D C 0.956 177.261 176.300 0.008 0.000 1.263 108 D CA -0.344 53.661 54.000 0.008 0.000 1.037 108 D CB 0.293 41.098 40.800 0.008 0.000 1.101 108 D HN 0.365 nan 8.370 nan 0.000 0.551 109 S N -1.626 114.079 115.700 0.007 0.000 2.507 109 S HA -0.135 4.335 4.470 0.000 0.000 0.235 109 S C 0.536 175.139 174.600 0.006 0.000 0.988 109 S CA 0.731 58.935 58.200 0.007 0.000 0.944 109 S CB -0.321 62.883 63.200 0.007 0.000 0.762 109 S HN 0.477 nan 8.310 nan 0.000 0.526 110 D N 0.494 120.897 120.400 0.006 0.000 2.431 110 D HA 0.284 4.924 4.640 0.000 0.000 0.213 110 D C 1.280 177.583 176.300 0.005 0.000 1.130 110 D CA 0.578 54.581 54.000 0.005 0.000 0.834 110 D CB 0.482 41.285 40.800 0.005 0.000 0.985 110 D HN 0.567 nan 8.370 nan 0.000 0.504 111 G N 1.333 110.137 108.800 0.006 0.000 2.157 111 G HA2 -0.237 3.723 3.960 0.000 0.000 0.248 111 G HA3 -0.237 3.723 3.960 0.000 0.000 0.248 111 G C 0.271 175.175 174.900 0.006 0.000 0.979 111 G CA -0.213 44.891 45.100 0.006 0.000 0.650 111 G HN 0.161 nan 8.290 nan 0.000 0.529 112 Q N 0.439 120.243 119.800 0.006 0.000 2.243 112 Q HA 0.430 4.771 4.340 0.000 0.000 0.252 112 Q C -2.489 173.515 176.000 0.006 0.000 0.909 112 Q CA -2.029 53.777 55.803 0.006 0.000 0.922 112 Q CB 1.493 30.234 28.738 0.005 0.000 1.215 112 Q HN 0.200 nan 8.270 nan 0.000 0.427 113 P HA 0.059 nan 4.420 nan 0.000 0.267 113 P C -0.484 176.820 177.300 0.007 0.000 1.205 113 P CA 0.267 63.371 63.100 0.007 0.000 0.765 113 P CB 0.677 32.380 31.700 0.006 0.000 0.828 114 T N 1.694 116.253 114.554 0.008 0.000 2.916 114 T HA 0.678 5.028 4.350 0.000 0.000 0.305 114 T C -1.397 173.309 174.700 0.009 0.000 1.119 114 T CA -0.665 61.440 62.100 0.008 0.000 1.008 114 T CB 0.733 69.606 68.868 0.008 0.000 1.129 114 T HN 0.237 nan 8.240 nan 0.000 0.480 115 A N 3.551 126.377 122.820 0.009 0.000 2.260 115 A HA 0.725 5.045 4.320 0.000 0.000 0.308 115 A C -0.601 176.990 177.584 0.011 0.000 1.254 115 A CA -0.444 51.599 52.037 0.010 0.000 0.874 115 A CB 0.483 19.488 19.000 0.009 0.000 1.153 115 A HN 0.736 nan 8.150 nan 0.000 0.527 116 V N 2.426 122.347 119.914 0.013 0.000 2.540 116 V HA 0.581 4.701 4.120 0.000 0.000 0.302 116 V C 1.049 177.154 176.094 0.017 0.000 1.035 116 V CA -0.400 61.908 62.300 0.015 0.000 0.873 116 V CB 1.693 33.525 31.823 0.015 0.000 0.992 116 V HN 1.160 nan 8.190 nan 0.000 0.428 117 G N 2.423 111.234 108.800 0.018 0.000 2.321 117 G HA2 0.180 4.140 3.960 0.000 0.000 0.237 117 G HA3 0.180 4.140 3.960 0.000 0.000 0.237 117 G C 0.853 175.768 174.900 0.025 0.000 1.282 117 G CA -0.010 45.103 45.100 0.022 0.000 0.886 117 G HN 0.781 nan 8.290 nan 0.000 0.528 118 I N 1.952 122.540 120.570 0.030 0.000 2.264 118 I HA -0.167 4.003 4.170 0.000 0.000 0.248 118 I C 2.715 178.852 176.117 0.033 0.000 1.111 118 I CA 1.412 62.733 61.300 0.034 0.000 1.382 118 I CB -0.130 37.897 38.000 0.044 0.000 1.060 118 I HN 0.644 nan 8.210 nan 0.000 0.418 119 R N 0.065 120.584 120.500 0.031 0.000 2.117 119 R HA -0.215 4.125 4.340 0.000 0.000 0.243 119 R C 2.021 178.337 176.300 0.026 0.000 1.143 119 R CA 1.718 57.835 56.100 0.028 0.000 0.968 119 R CB -0.229 30.085 30.300 0.024 0.000 0.863 119 R HN 0.354 nan 8.270 nan 0.000 0.444 120 E N 0.174 120.388 120.200 0.023 0.000 2.268 120 E HA -0.100 4.250 4.350 0.000 0.000 0.195 120 E C 1.546 178.159 176.600 0.022 0.000 0.995 120 E CA 0.765 57.178 56.400 0.021 0.000 0.836 120 E CB 0.054 29.765 29.700 0.018 0.000 0.763 120 E HN 0.321 nan 8.360 nan 0.000 0.491 121 L N -0.558 120.680 121.223 0.025 0.000 2.492 121 L HA 0.105 4.445 4.340 0.000 0.000 0.223 121 L C 0.541 177.428 176.870 0.029 0.000 1.132 121 L CA 0.288 55.144 54.840 0.025 0.000 0.850 121 L CB 0.253 42.328 42.059 0.025 0.000 0.966 121 L HN 0.032 nan 8.230 nan 0.000 0.454 122 L N 1.622 122.864 121.223 0.033 0.000 2.529 122 L HA 0.330 4.670 4.340 0.000 0.000 0.246 122 L C -2.258 174.635 176.870 0.039 0.000 1.394 122 L CA -1.583 53.280 54.840 0.039 0.000 0.906 122 L CB 1.129 43.217 42.059 0.049 0.000 1.170 122 L HN -0.124 nan 8.230 nan 0.000 0.501 123 P HA 0.043 nan 4.420 nan 0.000 0.267 123 P C 0.307 177.629 177.300 0.037 0.000 1.200 123 P CA 0.412 63.531 63.100 0.030 0.000 0.772 123 P CB 0.834 32.549 31.700 0.025 0.000 0.855 124 S N -0.522 115.198 115.700 0.034 0.000 3.559 124 S HA -0.147 4.323 4.470 0.000 0.000 0.369 124 S C 0.932 175.568 174.600 0.060 0.000 0.987 124 S CA 0.754 58.978 58.200 0.041 0.000 1.187 124 S CB -2.060 61.163 63.200 0.039 0.000 0.914 124 S HN 1.008 nan 8.310 nan 0.000 0.480 125 G N 0.237 109.072 108.800 0.058 0.000 2.441 125 G HA2 0.360 4.320 3.960 0.000 0.000 0.243 125 G HA3 0.360 4.320 3.960 0.000 0.000 0.243 125 G C -0.336 174.632 174.900 0.113 0.000 1.281 125 G CA -0.525 44.626 45.100 0.086 0.000 0.854 125 G HN 0.530 nan 8.290 nan 0.000 0.560 126 Y N 2.766 123.090 120.300 0.041 0.000 2.544 126 Y HA 0.316 4.866 4.550 0.000 0.000 0.330 126 Y C -0.028 175.918 175.900 0.077 0.000 1.136 126 Y CA -0.069 58.065 58.100 0.056 0.000 1.417 126 Y CB 0.682 39.178 38.460 0.061 0.000 1.229 126 Y HN 0.274 nan 8.280 nan 0.000 0.532 127 V N 8.081 127.685 119.914 -0.518 0.000 2.347 127 V HA 0.046 4.166 4.120 0.000 0.000 0.280 127 V C -0.508 175.264 176.094 -0.537 0.000 1.021 127 V CA -1.028 61.058 62.300 -0.357 0.000 0.847 127 V CB 0.514 32.232 31.823 -0.176 0.000 0.990 127 V HN 0.846 nan 8.190 nan 0.000 0.444 128 W N 4.647 125.695 121.300 -0.420 0.000 2.210 128 W HA 0.322 4.982 4.660 0.000 0.000 0.330 128 W C 0.984 177.405 176.519 -0.163 0.000 1.334 128 W CA -0.127 57.076 57.345 -0.237 0.000 1.227 128 W CB 0.100 29.567 29.460 0.011 0.000 1.178 128 W HN 0.858 nan 8.180 nan 0.000 0.560 129 E N 3.396 123.186 120.200 -0.683 0.000 2.468 129 E HA -0.123 4.227 4.350 0.000 0.000 0.264 129 E C 0.546 176.945 176.600 -0.335 0.000 1.069 129 E CA 0.535 56.552 56.400 -0.638 0.000 0.768 129 E CB -1.506 27.722 29.700 -0.787 0.000 1.332 129 E HN 1.110 nan 8.360 nan 0.000 0.398 130 G N 0.000 108.638 108.800 -0.269 0.000 5.446 130 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 130 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 130 G CA 0.000 44.991 45.100 -0.182 0.000 0.502 130 G HN 0.000 nan 8.290 nan 0.000 0.925