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 2z3g_1_B DATA FIRST_RESID 2 DATA SEQUENCE PLSQEESTLI ERATATINSI PISEDYSVAS AALSSDGRIF TGVNVYHFTG DATA SEQUENCE GPCAELVVLG TAAAAAAGNL TCIVAIGNEN RGILSPCGRC RQVLLDLHPG DATA SEQUENCE IKAIVKDSDG QPTAVGIREL LPSGYVW 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 0.004 0.000 1.155 2 P CA 0.000 63.102 63.100 0.004 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 L N 1.717 122.942 121.223 0.003 0.000 2.439 3 L HA 0.439 4.779 4.340 0.000 0.000 0.269 3 L C 1.017 177.889 176.870 0.002 0.000 1.179 3 L CA 0.393 55.235 54.840 0.003 0.000 0.828 3 L CB 0.532 42.593 42.059 0.003 0.000 1.106 3 L HN 0.600 nan 8.230 nan 0.000 0.467 4 S N 2.640 118.341 115.700 0.002 0.000 2.584 4 S HA 0.020 4.490 4.470 0.000 0.000 0.270 4 S C 0.905 175.505 174.600 -0.001 0.000 1.346 4 S CA 0.120 58.321 58.200 0.001 0.000 1.018 4 S CB 0.468 63.669 63.200 0.001 0.000 0.899 4 S HN 0.739 nan 8.310 nan 0.000 0.542 5 Q N 0.588 120.386 119.800 -0.002 0.000 2.112 5 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 5 Q C 2.013 178.009 176.000 -0.007 0.000 0.987 5 Q CA 2.063 57.864 55.803 -0.005 0.000 0.858 5 Q CB -0.205 28.530 28.738 -0.005 0.000 0.905 5 Q HN 0.949 nan 8.270 nan 0.000 0.420 6 E N -0.185 120.011 120.200 -0.007 0.000 2.106 6 E HA -0.187 4.163 4.350 0.000 0.000 0.192 6 E C 1.759 178.354 176.600 -0.008 0.000 0.984 6 E CA 1.022 57.416 56.400 -0.010 0.000 0.806 6 E CB 0.160 29.855 29.700 -0.008 0.000 0.750 6 E HN 0.403 nan 8.360 nan 0.000 0.458 7 E N -0.102 120.096 120.200 -0.004 0.000 2.077 7 E HA -0.140 4.210 4.350 0.000 0.000 0.193 7 E C 2.158 178.756 176.600 -0.003 0.000 0.989 7 E CA 1.090 57.489 56.400 -0.002 0.000 0.800 7 E CB 0.032 29.733 29.700 0.002 0.000 0.746 7 E HN 0.042 nan 8.360 nan 0.000 0.452 8 S N 0.304 116.002 115.700 -0.003 0.000 2.383 8 S HA -0.185 4.285 4.470 0.000 0.000 0.229 8 S C 2.258 176.854 174.600 -0.006 0.000 1.030 8 S CA 1.703 59.901 58.200 -0.003 0.000 1.002 8 S CB -0.517 62.681 63.200 -0.003 0.000 0.829 8 S HN 0.545 nan 8.310 nan 0.000 0.467 9 T N 1.060 115.607 114.554 -0.011 0.000 2.833 9 T HA 0.029 4.379 4.350 0.000 0.000 0.269 9 T C 1.707 176.397 174.700 -0.017 0.000 1.054 9 T CA 0.823 62.913 62.100 -0.016 0.000 1.135 9 T CB -0.627 68.227 68.868 -0.023 0.000 0.869 9 T HN 0.293 nan 8.240 nan 0.000 0.466 10 L N 0.096 121.311 121.223 -0.013 0.000 2.046 10 L HA 0.019 4.359 4.340 0.000 0.000 0.208 10 L C 2.803 179.671 176.870 -0.003 0.000 1.077 10 L CA 1.385 56.220 54.840 -0.008 0.000 0.747 10 L CB -0.602 41.456 42.059 -0.002 0.000 0.896 10 L HN 0.258 nan 8.230 nan 0.000 0.432 11 I N -0.153 120.416 120.570 -0.001 0.000 2.179 11 I HA -0.293 3.877 4.170 0.000 0.000 0.242 11 I C 2.488 178.605 176.117 0.000 0.000 1.088 11 I CA 1.416 62.717 61.300 0.002 0.000 1.357 11 I CB -0.314 37.688 38.000 0.003 0.000 1.051 11 I HN 0.292 nan 8.210 nan 0.000 0.409 12 E N 0.308 120.505 120.200 -0.004 0.000 2.058 12 E HA -0.293 4.057 4.350 0.000 0.000 0.194 12 E C 2.236 178.832 176.600 -0.007 0.000 0.997 12 E CA 1.231 57.627 56.400 -0.006 0.000 0.801 12 E CB -0.160 29.534 29.700 -0.010 0.000 0.746 12 E HN 0.243 nan 8.360 nan 0.000 0.450 13 R N 1.101 121.594 120.500 -0.011 0.000 2.066 13 R HA -0.072 4.268 4.340 0.000 0.000 0.232 13 R C 2.066 178.362 176.300 -0.005 0.000 1.131 13 R CA 1.710 57.802 56.100 -0.014 0.000 0.955 13 R CB -0.694 29.591 30.300 -0.025 0.000 0.851 13 R HN 0.160 nan 8.270 nan 0.000 0.432 14 A N -0.873 121.948 122.820 0.001 0.000 1.930 14 A HA -0.109 4.211 4.320 0.000 0.000 0.217 14 A C 2.164 179.754 177.584 0.011 0.000 1.175 14 A CA 1.983 54.026 52.037 0.010 0.000 0.627 14 A CB -0.941 18.069 19.000 0.015 0.000 0.815 14 A HN 0.480 nan 8.150 nan 0.000 0.443 15 T N 0.376 114.935 114.554 0.008 0.000 2.746 15 T HA -0.018 4.332 4.350 0.000 0.000 0.267 15 T C 2.247 176.951 174.700 0.007 0.000 1.039 15 T CA 1.535 63.640 62.100 0.008 0.000 1.142 15 T CB -0.469 68.403 68.868 0.006 0.000 0.866 15 T HN 0.594 nan 8.240 nan 0.000 0.444 16 A N 1.435 124.256 122.820 0.002 0.000 1.908 16 A HA -0.155 4.165 4.320 0.000 0.000 0.218 16 A C 2.562 180.147 177.584 0.002 0.000 1.181 16 A CA 2.189 54.226 52.037 0.000 0.000 0.627 16 A CB -1.328 17.669 19.000 -0.005 0.000 0.818 16 A HN 0.478 nan 8.150 nan 0.000 0.445 17 T N -0.160 114.396 114.554 0.003 0.000 2.674 17 T HA -0.134 4.216 4.350 0.000 0.000 0.265 17 T C 1.808 176.514 174.700 0.011 0.000 1.039 17 T CA 1.591 63.694 62.100 0.004 0.000 1.150 17 T CB -0.322 68.549 68.868 0.006 0.000 0.864 17 T HN 0.336 nan 8.240 nan 0.000 0.427 18 I N 1.800 122.381 120.570 0.018 0.000 2.493 18 I HA -0.028 4.142 4.170 0.000 0.000 0.254 18 I C 1.277 177.408 176.117 0.023 0.000 1.160 18 I CA 1.103 62.419 61.300 0.027 0.000 1.445 18 I CB -0.460 37.559 38.000 0.032 0.000 1.086 18 I HN 0.116 nan 8.210 nan 0.000 0.433 19 N N -0.895 117.814 118.700 0.016 0.000 2.383 19 N HA 0.063 4.803 4.740 0.000 0.000 0.192 19 N C 0.877 176.393 175.510 0.011 0.000 1.141 19 N CA 0.334 53.392 53.050 0.013 0.000 0.851 19 N CB 0.228 38.721 38.487 0.010 0.000 0.976 19 N HN 0.098 nan 8.380 nan 0.000 0.465 20 S N 0.150 115.856 115.700 0.010 0.000 2.650 20 S HA 0.272 4.742 4.470 0.000 0.000 0.240 20 S C 0.185 174.789 174.600 0.006 0.000 1.007 20 S CA -0.490 57.713 58.200 0.005 0.000 0.984 20 S CB 0.060 63.260 63.200 -0.000 0.000 0.910 20 S HN 0.336 nan 8.310 nan 0.000 0.509 21 I N -1.491 119.088 120.570 0.015 0.000 2.785 21 I HA 0.689 4.859 4.170 0.000 0.000 0.302 21 I C -3.100 173.039 176.117 0.037 0.000 1.069 21 I CA -2.880 58.433 61.300 0.021 0.000 1.045 21 I CB 1.179 39.191 38.000 0.020 0.000 1.236 21 I HN -0.251 nan 8.210 nan 0.000 0.429 22 P HA 0.256 nan 4.420 nan 0.000 0.267 22 P C -0.469 176.869 177.300 0.064 0.000 1.200 22 P CA 0.059 63.190 63.100 0.051 0.000 0.772 22 P CB 0.422 32.157 31.700 0.060 0.000 0.855 23 I N 1.433 122.030 120.570 0.045 0.000 2.662 23 I HA 0.082 4.252 4.170 0.000 0.000 0.285 23 I C 0.885 177.027 176.117 0.042 0.000 1.161 23 I CA 0.963 62.286 61.300 0.040 0.000 1.415 23 I CB 0.015 38.028 38.000 0.022 0.000 1.385 23 I HN 0.283 nan 8.210 nan 0.000 0.552 24 S N 4.667 120.394 115.700 0.044 0.000 2.541 24 S HA 0.304 4.774 4.470 0.000 0.000 0.271 24 S C 0.366 174.947 174.600 -0.033 0.000 1.133 24 S CA -0.723 57.490 58.200 0.022 0.000 0.876 24 S CB 1.669 64.926 63.200 0.096 0.000 1.105 24 S HN 0.680 nan 8.310 nan 0.000 0.470 25 E N 1.364 121.508 120.200 -0.092 0.000 2.371 25 E HA -0.029 4.321 4.350 0.000 0.000 0.194 25 E C 0.205 176.681 176.600 -0.206 0.000 1.012 25 E CA 0.543 56.854 56.400 -0.148 0.000 0.860 25 E CB 0.164 29.764 29.700 -0.168 0.000 0.811 25 E HN 0.576 nan 8.360 nan 0.000 0.502 26 D N -0.480 119.757 120.400 -0.271 0.000 2.277 26 D HA -0.020 4.620 4.640 0.000 0.000 0.209 26 D C -0.074 176.007 176.300 -0.366 0.000 0.970 26 D CA 0.785 54.536 54.000 -0.414 0.000 0.874 26 D CB 0.337 40.649 40.800 -0.812 0.000 0.982 26 D HN 0.209 nan 8.370 nan 0.000 0.504 27 Y N 0.459 120.797 120.300 0.063 0.000 2.646 27 Y HA 0.247 4.797 4.550 0.000 0.000 0.334 27 Y C 0.753 176.678 175.900 0.041 0.000 1.004 27 Y CA -0.631 57.503 58.100 0.058 0.000 1.301 27 Y CB 1.327 39.815 38.460 0.046 0.000 1.093 27 Y HN -0.177 nan 8.280 nan 0.000 0.530 28 S N -0.379 115.416 115.700 0.160 0.000 2.687 28 S HA 0.345 4.815 4.470 0.000 0.000 0.247 28 S C -0.293 174.356 174.600 0.082 0.000 1.050 28 S CA -0.191 58.063 58.200 0.092 0.000 1.063 28 S CB 0.400 63.627 63.200 0.046 0.000 1.039 28 S HN 0.171 nan 8.310 nan 0.000 0.580 29 V N 1.603 121.576 119.914 0.098 0.000 2.760 29 V HA 0.858 4.978 4.120 0.000 0.000 0.309 29 V C -0.255 175.884 176.094 0.074 0.000 1.077 29 V CA -0.572 61.774 62.300 0.076 0.000 0.910 29 V CB 1.443 33.310 31.823 0.074 0.000 1.008 29 V HN 0.522 nan 8.190 nan 0.000 0.424 30 A N 2.653 125.506 122.820 0.055 0.000 2.320 30 A HA 0.963 5.283 4.320 0.000 0.000 0.334 30 A C -0.232 177.376 177.584 0.040 0.000 1.147 30 A CA -0.479 51.585 52.037 0.045 0.000 0.820 30 A CB 1.894 20.914 19.000 0.034 0.000 1.218 30 A HN 0.939 nan 8.150 nan 0.000 0.482 31 S N -0.728 114.996 115.700 0.039 0.000 2.595 31 S HA 0.820 5.290 4.470 0.000 0.000 0.281 31 S C -0.898 173.724 174.600 0.037 0.000 1.117 31 S CA 0.156 58.378 58.200 0.037 0.000 0.873 31 S CB 1.669 64.894 63.200 0.041 0.000 1.108 31 S HN 2.161 nan 8.310 nan 0.000 0.477 32 A N 1.514 124.353 122.820 0.033 0.000 2.486 32 A HA 0.933 5.253 4.320 0.000 0.000 0.300 32 A C -0.692 176.915 177.584 0.037 0.000 1.048 32 A CA -0.291 51.767 52.037 0.035 0.000 0.696 32 A CB 1.395 20.402 19.000 0.013 0.000 1.278 32 A HN 1.508 nan 8.150 nan 0.000 0.405 33 A N 1.449 124.308 122.820 0.064 0.000 2.454 33 A HA 0.803 5.123 4.320 0.000 0.000 0.302 33 A C -1.071 176.563 177.584 0.083 0.000 1.079 33 A CA -0.492 51.580 52.037 0.058 0.000 0.731 33 A CB 1.035 20.058 19.000 0.038 0.000 1.299 33 A HN 0.869 nan 8.150 nan 0.000 0.413 34 L N 1.930 123.181 121.223 0.046 0.000 2.307 34 L HA 0.489 4.829 4.340 0.000 0.000 0.282 34 L C 0.799 177.715 176.870 0.077 0.000 1.051 34 L CA -0.388 54.479 54.840 0.046 0.000 0.804 34 L CB 1.872 43.938 42.059 0.012 0.000 1.197 34 L HN 0.899 nan 8.230 nan 0.000 0.431 35 S N -0.026 115.756 115.700 0.137 0.000 2.687 35 S HA 0.200 4.670 4.470 0.000 0.000 0.283 35 S C 1.130 175.775 174.600 0.074 0.000 1.170 35 S CA -0.162 58.116 58.200 0.130 0.000 1.008 35 S CB 1.676 65.035 63.200 0.266 0.000 1.026 35 S HN 0.715 nan 8.310 nan 0.000 0.541 36 S N 0.529 116.265 115.700 0.059 0.000 2.402 36 S HA -0.253 4.218 4.470 0.000 0.000 0.233 36 S C 1.039 175.662 174.600 0.039 0.000 1.030 36 S CA 1.616 59.842 58.200 0.042 0.000 1.003 36 S CB -1.265 61.960 63.200 0.041 0.000 0.813 36 S HN 0.944 nan 8.310 nan 0.000 0.477 37 D N 0.081 120.512 120.400 0.052 0.000 2.363 37 D HA 0.339 4.979 4.640 0.000 0.000 0.226 37 D C 1.432 177.746 176.300 0.024 0.000 1.020 37 D CA 0.580 54.605 54.000 0.041 0.000 0.892 37 D CB -0.586 40.246 40.800 0.054 0.000 0.900 37 D HN 0.611 nan 8.370 nan 0.000 0.531 38 G N -0.045 108.768 108.800 0.021 0.000 2.175 38 G HA2 -0.323 3.637 3.960 0.000 0.000 0.244 38 G HA3 -0.323 3.637 3.960 0.000 0.000 0.244 38 G C 0.326 175.197 174.900 -0.048 0.000 0.982 38 G CA -0.200 44.895 45.100 -0.009 0.000 0.641 38 G HN 0.394 nan 8.290 nan 0.000 0.527 39 R N -0.178 120.289 120.500 -0.055 0.000 2.594 39 R HA 0.581 4.921 4.340 0.000 0.000 0.272 39 R C 0.365 176.449 176.300 -0.359 0.000 1.074 39 R CA 0.123 56.085 56.100 -0.231 0.000 1.105 39 R CB 0.545 30.692 30.300 -0.255 0.000 1.008 39 R HN 0.330 nan 8.270 nan 0.000 0.472 40 I N 2.740 122.976 120.570 -0.557 0.000 2.441 40 I HA 0.348 4.518 4.170 0.000 0.000 0.295 40 I C -0.795 174.860 176.117 -0.770 0.000 0.994 40 I CA -0.568 60.470 61.300 -0.437 0.000 1.144 40 I CB 1.237 39.105 38.000 -0.220 0.000 1.314 40 I HN 0.343 nan 8.210 nan 0.000 0.445 41 F N 2.748 122.685 119.950 -0.022 0.000 2.540 41 F HA 0.539 5.066 4.527 0.000 0.000 0.317 41 F C 0.504 176.294 175.800 -0.017 0.000 1.104 41 F CA -0.636 57.353 58.000 -0.019 0.000 0.913 41 F CB 2.260 41.247 39.000 -0.021 0.000 1.170 41 F HN 0.388 nan 8.300 nan 0.000 0.450 42 T N -0.684 113.953 114.554 0.137 0.000 2.927 42 T HA 0.990 5.341 4.350 0.000 0.000 0.286 42 T C -0.291 174.454 174.700 0.074 0.000 1.040 42 T CA -0.902 61.243 62.100 0.075 0.000 1.010 42 T CB 2.005 70.891 68.868 0.030 0.000 1.177 42 T HN 1.036 nan 8.240 nan 0.000 0.546 43 G N -0.741 108.088 108.800 0.049 0.000 2.579 43 G HA2 0.543 4.503 3.960 0.000 0.000 0.292 43 G HA3 0.543 4.503 3.960 0.000 0.000 0.292 43 G C -2.010 172.911 174.900 0.036 0.000 1.484 43 G CA -0.610 44.514 45.100 0.039 0.000 0.813 43 G HN 0.860 nan 8.290 nan 0.000 0.515 44 V N 1.537 121.471 119.914 0.033 0.000 2.914 44 V HA 0.505 4.625 4.120 0.000 0.000 0.314 44 V C 0.032 176.184 176.094 0.097 0.000 1.084 44 V CA -1.198 61.137 62.300 0.058 0.000 0.963 44 V CB 2.018 33.862 31.823 0.035 0.000 1.025 44 V HN 1.019 nan 8.190 nan 0.000 0.432 45 N N 2.508 121.291 118.700 0.139 0.000 2.371 45 N HA 0.198 4.938 4.740 0.000 0.000 0.243 45 N C -0.896 174.775 175.510 0.267 0.000 1.287 45 N CA -0.108 53.040 53.050 0.162 0.000 0.911 45 N CB 1.555 40.132 38.487 0.150 0.000 1.142 45 N HN 0.314 nan 8.380 nan 0.000 0.451 46 V N 1.583 121.629 119.914 0.220 0.000 2.385 46 V HA 0.115 4.235 4.120 0.000 0.000 0.277 46 V C -0.875 175.320 176.094 0.168 0.000 1.012 46 V CA -0.844 61.617 62.300 0.267 0.000 0.832 46 V CB -0.266 31.682 31.823 0.209 0.000 1.028 46 V HN 0.655 nan 8.190 nan 0.000 0.436 47 Y N 4.767 125.091 120.300 0.041 0.000 2.526 47 Y HA 0.371 4.921 4.550 0.000 0.000 0.330 47 Y C 0.196 176.152 175.900 0.093 0.000 1.156 47 Y CA 0.807 58.926 58.100 0.032 0.000 1.419 47 Y CB 0.158 38.603 38.460 -0.025 0.000 1.250 47 Y HN 0.695 nan 8.280 nan 0.000 0.540 48 H N 6.715 125.464 119.070 -0.534 0.000 3.112 48 H HA 0.038 4.594 4.556 0.000 0.000 0.347 48 H C -0.074 174.968 175.328 -0.477 0.000 1.188 48 H CA -0.489 55.358 56.048 -0.336 0.000 1.240 48 H CB 0.787 30.410 29.762 -0.231 0.000 1.920 48 H HN 0.708 nan 8.280 nan 0.000 0.535 49 F N 1.963 121.573 119.950 -0.566 0.000 2.333 49 F HA -0.091 4.436 4.527 0.000 0.000 0.300 49 F C 1.826 177.562 175.800 -0.106 0.000 1.083 49 F CA 1.281 59.102 58.000 -0.297 0.000 1.395 49 F CB -0.621 38.252 39.000 -0.212 0.000 1.056 49 F HN 0.382 nan 8.300 nan 0.000 0.529 50 T N -2.675 111.512 114.554 -0.610 0.000 3.160 50 T HA 0.394 4.744 4.350 0.000 0.000 0.257 50 T C 1.388 175.989 174.700 -0.166 0.000 1.147 50 T CA 0.337 62.224 62.100 -0.355 0.000 1.064 50 T CB -0.591 68.051 68.868 -0.377 0.000 0.949 50 T HN 1.081 nan 8.240 nan 0.000 0.526 51 G N 0.515 109.220 108.800 -0.159 0.000 2.288 51 G HA2 0.081 4.042 3.960 0.000 0.000 0.205 51 G HA3 0.081 4.042 3.960 0.000 0.000 0.205 51 G C 0.289 175.120 174.900 -0.115 0.000 1.071 51 G CA -0.457 44.567 45.100 -0.128 0.000 0.788 51 G HN 0.911 nan 8.290 nan 0.000 0.491 52 G N 0.680 109.406 108.800 -0.123 0.000 2.368 52 G HA2 0.439 4.399 3.960 0.000 0.000 0.233 52 G HA3 0.439 4.399 3.960 0.000 0.000 0.233 52 G C -1.128 173.743 174.900 -0.048 0.000 1.267 52 G CA 0.087 45.145 45.100 -0.071 0.000 0.873 52 G HN 0.382 nan 8.290 nan 0.000 0.539 53 P HA 0.145 nan 4.420 nan 0.000 0.271 53 P C 0.411 177.730 177.300 0.032 0.000 1.216 53 P CA -0.458 62.645 63.100 0.005 0.000 0.776 53 P CB 0.689 32.397 31.700 0.013 0.000 0.881 54 C N 2.148 121.467 119.300 0.031 0.000 2.745 54 C HA 0.194 4.654 4.460 0.000 0.000 0.387 54 C C 2.562 177.586 174.990 0.057 0.000 1.312 54 C CA 0.548 59.597 59.018 0.053 0.000 2.204 54 C CB -0.504 27.263 27.740 0.046 0.000 2.686 54 C HN 0.747 nan 8.230 nan 0.000 0.705 55 A N 0.865 123.725 122.820 0.067 0.000 1.917 55 A HA -0.187 4.133 4.320 0.000 0.000 0.219 55 A C 1.909 179.523 177.584 0.049 0.000 1.182 55 A CA 2.134 54.208 52.037 0.062 0.000 0.633 55 A CB -0.575 18.463 19.000 0.063 0.000 0.819 55 A HN 0.945 nan 8.150 nan 0.000 0.448 56 E N 0.111 120.338 120.200 0.046 0.000 2.118 56 E HA -0.147 4.203 4.350 0.000 0.000 0.195 56 E C 1.875 178.499 176.600 0.039 0.000 0.992 56 E CA 1.276 57.700 56.400 0.041 0.000 0.804 56 E CB -0.321 29.403 29.700 0.040 0.000 0.741 56 E HN 0.675 nan 8.360 nan 0.000 0.458 57 L N -0.173 121.072 121.223 0.037 0.000 2.156 57 L HA -0.089 4.251 4.340 0.000 0.000 0.208 57 L C 2.201 179.086 176.870 0.025 0.000 1.095 57 L CA 0.485 55.344 54.840 0.031 0.000 0.770 57 L CB -0.364 41.709 42.059 0.023 0.000 0.914 57 L HN 0.074 nan 8.230 nan 0.000 0.439 58 V N -0.438 119.494 119.914 0.029 0.000 2.343 58 V HA -0.226 3.894 4.120 0.000 0.000 0.247 58 V C 2.523 178.632 176.094 0.026 0.000 1.051 58 V CA 1.315 63.630 62.300 0.026 0.000 1.036 58 V CB -0.220 31.622 31.823 0.033 0.000 0.654 58 V HN 0.183 nan 8.190 nan 0.000 0.451 59 V N -0.371 119.564 119.914 0.036 0.000 2.287 59 V HA -0.276 3.844 4.120 0.000 0.000 0.248 59 V C 2.390 178.487 176.094 0.005 0.000 1.053 59 V CA 1.920 64.247 62.300 0.044 0.000 1.027 59 V CB -0.586 31.270 31.823 0.054 0.000 0.646 59 V HN 0.402 nan 8.190 nan 0.000 0.447 60 L N 0.849 122.078 121.223 0.009 0.000 2.083 60 L HA -0.065 4.275 4.340 0.000 0.000 0.209 60 L C 2.477 179.335 176.870 -0.021 0.000 1.083 60 L CA 2.271 57.117 54.840 0.011 0.000 0.752 60 L CB -1.363 40.739 42.059 0.072 0.000 0.899 60 L HN 0.370 nan 8.230 nan 0.000 0.433 61 G N -2.524 106.265 108.800 -0.019 0.000 2.448 61 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 61 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 61 G C 1.543 176.408 174.900 -0.059 0.000 1.135 61 G CA 1.027 46.107 45.100 -0.033 0.000 0.784 61 G HN 0.357 nan 8.290 nan 0.000 0.543 62 T N 1.525 116.046 114.554 -0.054 0.000 2.812 62 T HA 0.111 4.461 4.350 0.000 0.000 0.264 62 T C 2.855 177.416 174.700 -0.232 0.000 1.042 62 T CA 1.224 63.295 62.100 -0.048 0.000 1.140 62 T CB -0.279 68.620 68.868 0.053 0.000 0.870 62 T HN 0.322 nan 8.240 nan 0.000 0.445 63 A N 1.648 124.202 122.820 -0.444 0.000 1.908 63 A HA 0.100 4.420 4.320 0.000 0.000 0.218 63 A C 2.636 179.896 177.584 -0.541 0.000 1.181 63 A CA 1.915 53.349 52.037 -1.004 0.000 0.627 63 A CB -1.147 17.419 19.000 -0.723 0.000 0.818 63 A HN 0.500 nan 8.150 nan 0.000 0.445 64 A N -0.222 122.444 122.820 -0.257 0.000 1.933 64 A HA 0.158 4.478 4.320 0.000 0.000 0.218 64 A C 2.439 179.949 177.584 -0.123 0.000 1.175 64 A CA 2.001 53.953 52.037 -0.141 0.000 0.628 64 A CB -0.935 18.021 19.000 -0.073 0.000 0.814 64 A HN 1.130 nan 8.150 nan 0.000 0.444 65 A N -0.724 122.026 122.820 -0.117 0.000 2.067 65 A HA 0.295 4.615 4.320 0.000 0.000 0.219 65 A C 2.009 179.561 177.584 -0.053 0.000 1.158 65 A CA 1.598 53.596 52.037 -0.065 0.000 0.661 65 A CB -0.517 18.461 19.000 -0.037 0.000 0.801 65 A HN 1.095 nan 8.150 nan 0.000 0.452 66 A N -1.792 120.965 122.820 -0.104 0.000 2.423 66 A HA 0.570 4.890 4.320 0.000 0.000 0.246 66 A C 1.233 178.795 177.584 -0.036 0.000 1.278 66 A CA 0.885 52.908 52.037 -0.024 0.000 0.903 66 A CB -0.869 18.196 19.000 0.108 0.000 0.997 66 A HN 1.897 nan 8.150 nan 0.000 0.510 67 A N -1.444 121.332 122.820 -0.073 0.000 2.745 67 A HA -0.092 4.228 4.320 0.000 0.000 0.296 67 A C 1.634 179.192 177.584 -0.043 0.000 1.500 67 A CA 1.274 53.283 52.037 -0.047 0.000 0.766 67 A CB -2.008 16.985 19.000 -0.011 0.000 1.030 67 A HN 1.880 nan 8.150 nan 0.000 0.489 68 A N -0.853 121.888 122.820 -0.133 0.000 2.015 68 A HA 0.418 4.738 4.320 0.000 0.000 0.219 68 A C 2.611 180.193 177.584 -0.005 0.000 1.163 68 A CA 2.052 54.033 52.037 -0.093 0.000 0.646 68 A CB -0.791 17.960 19.000 -0.414 0.000 0.806 68 A HN 2.945 nan 8.150 nan 0.000 0.448 69 G N 0.045 108.844 108.800 -0.002 0.000 2.539 69 G HA2 -0.325 3.636 3.960 0.000 0.000 0.256 69 G HA3 -0.325 3.636 3.960 0.000 0.000 0.256 69 G C -0.040 174.930 174.900 0.117 0.000 1.233 69 G CA 0.163 45.293 45.100 0.050 0.000 0.936 69 G HN 1.591 nan 8.290 nan 0.000 0.571 70 N N 0.126 118.899 118.700 0.123 0.000 2.513 70 N HA 0.457 5.197 4.740 0.000 0.000 0.268 70 N C 0.152 175.689 175.510 0.045 0.000 1.180 70 N CA -0.458 52.705 53.050 0.189 0.000 0.948 70 N CB 0.722 39.296 38.487 0.145 0.000 1.083 70 N HN 0.684 nan 8.380 nan 0.000 0.455 71 L N 1.589 122.724 121.223 -0.146 0.000 2.325 71 L HA 0.329 4.669 4.340 0.000 0.000 0.279 71 L C 1.368 178.183 176.870 -0.090 0.000 1.054 71 L CA -0.695 54.007 54.840 -0.230 0.000 0.804 71 L CB 1.706 43.441 42.059 -0.541 0.000 1.200 71 L HN 0.916 nan 8.230 nan 0.000 0.436 72 T N -2.784 111.749 114.554 -0.035 0.000 2.990 72 T HA 0.119 4.469 4.350 0.000 0.000 0.249 72 T C 0.322 175.020 174.700 -0.003 0.000 1.039 72 T CA -0.185 61.914 62.100 -0.003 0.000 1.036 72 T CB 0.263 69.137 68.868 0.010 0.000 0.994 72 T HN 0.519 nan 8.240 nan 0.000 0.489 73 C N 0.109 119.402 119.300 -0.011 0.000 3.171 73 C HA 0.826 5.286 4.460 0.000 0.000 0.336 73 C C -1.696 173.291 174.990 -0.005 0.000 1.198 73 C CA -1.129 57.888 59.018 -0.003 0.000 1.319 73 C CB 1.075 28.818 27.740 0.004 0.000 1.682 73 C HN 0.684 nan 8.230 nan 0.000 0.497 74 I N 3.564 124.136 120.570 0.002 0.000 2.894 74 I HA 0.839 5.009 4.170 0.000 0.000 0.302 74 I C -1.392 174.733 176.117 0.014 0.000 1.188 74 I CA -0.429 60.876 61.300 0.008 0.000 1.014 74 I CB 2.080 40.083 38.000 0.005 0.000 1.242 74 I HN 0.582 nan 8.210 nan 0.000 0.430 75 V N 5.542 125.467 119.914 0.018 0.000 3.049 75 V HA 0.918 5.038 4.120 0.000 0.000 0.309 75 V C -1.199 174.910 176.094 0.024 0.000 1.148 75 V CA -0.166 62.145 62.300 0.019 0.000 0.990 75 V CB 2.061 33.893 31.823 0.015 0.000 1.039 75 V HN 0.886 nan 8.190 nan 0.000 0.430 76 A N 6.314 129.150 122.820 0.026 0.000 2.355 76 A HA 0.907 5.227 4.320 0.000 0.000 0.317 76 A C -1.250 176.350 177.584 0.028 0.000 1.094 76 A CA -0.583 51.472 52.037 0.030 0.000 0.764 76 A CB 1.206 20.227 19.000 0.035 0.000 1.230 76 A HN 0.643 nan 8.150 nan 0.000 0.448 77 I N 2.399 122.987 120.570 0.029 0.000 2.447 77 I HA 0.402 4.572 4.170 0.000 0.000 0.287 77 I C 0.814 176.950 176.117 0.031 0.000 1.023 77 I CA -0.235 61.081 61.300 0.026 0.000 1.083 77 I CB 1.051 39.063 38.000 0.021 0.000 1.245 77 I HN 0.771 nan 8.210 nan 0.000 0.434 78 G N 5.231 114.048 108.800 0.029 0.000 2.476 78 G HA2 0.309 4.269 3.960 0.000 0.000 0.269 78 G HA3 0.309 4.269 3.960 0.000 0.000 0.269 78 G C 0.298 175.215 174.900 0.028 0.000 1.195 78 G CA -0.402 44.717 45.100 0.031 0.000 0.843 78 G HN 0.722 nan 8.290 nan 0.000 0.545 79 N N -0.269 118.450 118.700 0.031 0.000 2.290 79 N HA 0.034 4.774 4.740 0.000 0.000 0.269 79 N C 0.304 175.825 175.510 0.018 0.000 1.295 79 N CA -0.064 53.002 53.050 0.027 0.000 0.932 79 N CB 0.071 38.578 38.487 0.033 0.000 1.128 79 N HN 0.557 nan 8.380 nan 0.000 0.532 80 E N -2.136 118.073 120.200 0.015 0.000 2.539 80 E HA -0.285 4.065 4.350 0.000 0.000 0.253 80 E C -0.571 176.035 176.600 0.010 0.000 1.145 80 E CA 0.842 57.248 56.400 0.010 0.000 0.738 80 E CB -2.045 27.658 29.700 0.006 0.000 1.308 80 E HN 0.747 nan 8.360 nan 0.000 0.409 81 N N -0.741 117.966 118.700 0.011 0.000 2.721 81 N HA -0.242 4.498 4.740 0.000 0.000 0.249 81 N C 0.721 176.237 175.510 0.010 0.000 1.072 81 N CA 1.364 54.420 53.050 0.010 0.000 0.710 81 N CB -0.589 37.903 38.487 0.008 0.000 0.993 81 N HN 0.440 nan 8.380 nan 0.000 0.547 82 R N -0.339 120.168 120.500 0.012 0.000 2.235 82 R HA 0.132 4.472 4.340 0.000 0.000 0.213 82 R C 1.691 177.998 176.300 0.013 0.000 1.059 82 R CA 0.787 56.895 56.100 0.013 0.000 0.997 82 R CB -0.123 30.186 30.300 0.015 0.000 0.884 82 R HN 0.473 nan 8.270 nan 0.000 0.462 83 G N 1.355 110.164 108.800 0.014 0.000 2.525 83 G HA2 -0.315 3.645 3.960 0.000 0.000 0.248 83 G HA3 -0.315 3.645 3.960 0.000 0.000 0.248 83 G C -0.099 174.810 174.900 0.016 0.000 1.238 83 G CA -0.408 44.700 45.100 0.013 0.000 0.926 83 G HN 0.162 nan 8.290 nan 0.000 0.574 84 I N 1.407 121.986 120.570 0.015 0.000 2.471 84 I HA 0.360 4.530 4.170 0.000 0.000 0.286 84 I C 0.523 176.651 176.117 0.019 0.000 1.079 84 I CA 0.016 61.326 61.300 0.017 0.000 1.398 84 I CB 0.528 38.537 38.000 0.015 0.000 1.403 84 I HN 0.334 nan 8.210 nan 0.000 0.530 85 L N 5.914 127.151 121.223 0.023 0.000 2.313 85 L HA 0.384 4.724 4.340 0.000 0.000 0.283 85 L C 0.153 177.039 176.870 0.026 0.000 1.013 85 L CA -0.515 54.340 54.840 0.025 0.000 0.816 85 L CB 1.558 43.635 42.059 0.030 0.000 1.236 85 L HN 0.526 nan 8.230 nan 0.000 0.419 86 S N 3.841 119.556 115.700 0.024 0.000 2.549 86 S HA 0.194 4.664 4.470 0.000 0.000 0.283 86 S C -2.054 172.563 174.600 0.029 0.000 1.320 86 S CA -0.811 57.404 58.200 0.025 0.000 1.058 86 S CB 0.287 63.501 63.200 0.023 0.000 0.882 86 S HN 0.419 nan 8.310 nan 0.000 0.498 87 P HA 0.078 nan 4.420 nan 0.000 0.265 87 P C 0.440 177.759 177.300 0.033 0.000 1.193 87 P CA -0.419 62.700 63.100 0.033 0.000 0.765 87 P CB -0.119 31.601 31.700 0.034 0.000 0.823 88 C N 1.121 120.441 119.300 0.034 0.000 2.705 88 C HA 0.419 4.879 4.460 0.000 0.000 0.348 88 C C 2.378 177.386 174.990 0.030 0.000 1.386 88 C CA 0.397 59.434 59.018 0.032 0.000 2.361 88 C CB -0.712 27.048 27.740 0.034 0.000 2.486 88 C HN 0.748 nan 8.230 nan 0.000 0.728 89 G N 0.229 109.045 108.800 0.026 0.000 2.440 89 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 89 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 89 G C 1.771 176.686 174.900 0.025 0.000 1.154 89 G CA 1.030 46.145 45.100 0.025 0.000 0.767 89 G HN 0.975 nan 8.290 nan 0.000 0.552 90 R N -0.535 119.977 120.500 0.020 0.000 2.073 90 R HA -0.079 4.261 4.340 0.000 0.000 0.234 90 R C 2.610 178.926 176.300 0.028 0.000 1.134 90 R CA 1.750 57.861 56.100 0.018 0.000 0.952 90 R CB -0.695 29.610 30.300 0.008 0.000 0.850 90 R HN 0.356 nan 8.270 nan 0.000 0.433 91 C N 0.340 119.659 119.300 0.031 0.000 2.429 91 C HA -0.015 4.445 4.460 0.000 0.000 0.277 91 C C 2.600 177.617 174.990 0.044 0.000 1.262 91 C CA 0.744 59.785 59.018 0.037 0.000 1.733 91 C CB -0.973 26.790 27.740 0.038 0.000 2.010 91 C HN 0.544 nan 8.230 nan 0.000 0.483 92 R N 0.326 120.851 120.500 0.042 0.000 2.096 92 R HA -0.222 4.118 4.340 0.000 0.000 0.240 92 R C 2.249 178.582 176.300 0.055 0.000 1.139 92 R CA 1.863 57.992 56.100 0.047 0.000 0.952 92 R CB -0.423 29.902 30.300 0.043 0.000 0.854 92 R HN 0.487 nan 8.270 nan 0.000 0.436 93 Q N 0.506 120.341 119.800 0.057 0.000 2.046 93 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 93 Q C 2.015 178.056 176.000 0.067 0.000 0.975 93 Q CA 1.512 57.359 55.803 0.073 0.000 0.836 93 Q CB 0.005 28.789 28.738 0.077 0.000 0.896 93 Q HN 0.146 nan 8.270 nan 0.000 0.428 94 V N 0.389 120.336 119.914 0.055 0.000 2.358 94 V HA -0.248 3.872 4.120 0.000 0.000 0.246 94 V C 2.273 178.403 176.094 0.061 0.000 1.047 94 V CA 1.634 63.963 62.300 0.049 0.000 1.035 94 V CB -0.627 31.221 31.823 0.041 0.000 0.658 94 V HN 0.347 nan 8.190 nan 0.000 0.452 95 L N -0.706 120.563 121.223 0.076 0.000 2.017 95 L HA -0.196 4.144 4.340 0.000 0.000 0.208 95 L C 2.481 179.408 176.870 0.095 0.000 1.073 95 L CA 1.366 56.270 54.840 0.107 0.000 0.745 95 L CB -0.660 41.451 42.059 0.088 0.000 0.894 95 L HN 0.338 nan 8.230 nan 0.000 0.432 96 L N -0.102 121.163 121.223 0.070 0.000 2.046 96 L HA -0.230 4.110 4.340 0.000 0.000 0.208 96 L C 1.959 178.851 176.870 0.038 0.000 1.077 96 L CA 1.941 56.815 54.840 0.057 0.000 0.747 96 L CB -0.719 41.373 42.059 0.055 0.000 0.896 96 L HN 0.209 nan 8.230 nan 0.000 0.432 97 D N -0.845 119.574 120.400 0.033 0.000 2.149 97 D HA -0.084 4.556 4.640 0.000 0.000 0.201 97 D C 2.240 178.512 176.300 -0.046 0.000 0.972 97 D CA 1.401 55.406 54.000 0.008 0.000 0.835 97 D CB 0.033 40.851 40.800 0.030 0.000 0.966 97 D HN 0.378 nan 8.370 nan 0.000 0.476 98 L N -0.715 120.460 121.223 -0.081 0.000 2.463 98 L HA 0.081 4.421 4.340 0.000 0.000 0.219 98 L C 0.398 176.946 176.870 -0.538 0.000 1.088 98 L CA 0.541 55.222 54.840 -0.264 0.000 0.849 98 L CB 0.354 42.263 42.059 -0.250 0.000 1.012 98 L HN 0.052 nan 8.230 nan 0.000 0.468 99 H N -0.233 118.841 119.070 0.006 0.000 2.439 99 H HA 0.197 4.753 4.556 0.000 0.000 0.228 99 H C -1.830 173.505 175.328 0.011 0.000 1.423 99 H CA -1.329 54.723 56.048 0.006 0.000 1.386 99 H CB 0.750 30.517 29.762 0.007 0.000 1.641 99 H HN -0.004 nan 8.280 nan 0.000 0.508 100 P HA -0.099 nan 4.420 nan 0.000 0.221 100 P C 1.583 178.916 177.300 0.056 0.000 1.145 100 P CA 0.992 64.123 63.100 0.051 0.000 0.795 100 P CB 0.070 31.783 31.700 0.023 0.000 0.775 101 G N -0.617 108.224 108.800 0.067 0.000 2.920 101 G HA2 0.016 3.976 3.960 0.000 0.000 0.208 101 G HA3 0.016 3.976 3.960 0.000 0.000 0.208 101 G C 0.666 175.598 174.900 0.054 0.000 1.159 101 G CA -0.283 44.849 45.100 0.054 0.000 0.784 101 G HN 0.285 nan 8.290 nan 0.000 0.535 102 I N 0.551 121.163 120.570 0.071 0.000 2.779 102 I HA 0.231 4.401 4.170 0.000 0.000 0.285 102 I C -0.066 176.072 176.117 0.035 0.000 1.134 102 I CA -0.219 61.110 61.300 0.048 0.000 1.398 102 I CB 0.775 38.807 38.000 0.055 0.000 1.404 102 I HN -0.055 nan 8.210 nan 0.000 0.587 103 K N 5.421 125.835 120.400 0.023 0.000 2.156 103 K HA 0.700 5.020 4.320 0.000 0.000 0.250 103 K C -1.016 175.596 176.600 0.019 0.000 0.955 103 K CA -0.806 55.493 56.287 0.021 0.000 0.855 103 K CB 1.831 34.341 32.500 0.016 0.000 1.101 103 K HN 0.619 nan 8.250 nan 0.000 0.434 104 A N 2.669 125.501 122.820 0.021 0.000 2.330 104 A HA 0.513 4.833 4.320 0.000 0.000 0.327 104 A C -0.425 177.170 177.584 0.017 0.000 1.155 104 A CA -0.801 51.248 52.037 0.020 0.000 0.803 104 A CB 0.318 19.333 19.000 0.024 0.000 1.208 104 A HN 0.709 nan 8.150 nan 0.000 0.477 105 I N 3.029 123.609 120.570 0.016 0.000 2.396 105 I HA 0.367 4.537 4.170 0.000 0.000 0.289 105 I C 0.238 176.365 176.117 0.016 0.000 1.056 105 I CA -0.095 61.214 61.300 0.014 0.000 1.365 105 I CB 0.935 38.942 38.000 0.012 0.000 1.407 105 I HN 0.563 nan 8.210 nan 0.000 0.509 106 V N 3.159 123.082 119.914 0.015 0.000 3.155 106 V HA 0.581 4.701 4.120 0.000 0.000 0.313 106 V C -0.547 175.555 176.094 0.013 0.000 1.162 106 V CA -1.233 61.076 62.300 0.015 0.000 1.048 106 V CB 1.885 33.717 31.823 0.016 0.000 1.092 106 V HN 0.554 nan 8.190 nan 0.000 0.447 107 K N 1.866 122.273 120.400 0.013 0.000 2.234 107 K HA 0.416 4.736 4.320 0.000 0.000 0.282 107 K C -0.547 176.059 176.600 0.010 0.000 1.039 107 K CA -0.417 55.877 56.287 0.011 0.000 0.928 107 K CB 0.782 33.288 32.500 0.011 0.000 1.039 107 K HN 0.978 nan 8.250 nan 0.000 0.470 108 D N 0.741 121.147 120.400 0.009 0.000 2.414 108 D HA 0.017 4.657 4.640 0.000 0.000 0.259 108 D C 0.476 176.780 176.300 0.008 0.000 1.269 108 D CA -0.414 53.592 54.000 0.009 0.000 1.028 108 D CB 0.312 41.117 40.800 0.008 0.000 1.093 108 D HN 0.236 nan 8.370 nan 0.000 0.545 109 S N -1.020 114.685 115.700 0.007 0.000 2.400 109 S HA -0.160 4.310 4.470 0.000 0.000 0.232 109 S C 0.647 175.251 174.600 0.006 0.000 1.025 109 S CA 1.520 59.724 58.200 0.007 0.000 0.993 109 S CB -0.415 62.789 63.200 0.006 0.000 0.808 109 S HN 0.525 nan 8.310 nan 0.000 0.478 110 D N -0.089 120.314 120.400 0.006 0.000 2.342 110 D HA 0.359 4.999 4.640 0.000 0.000 0.221 110 D C 1.191 177.495 176.300 0.006 0.000 1.101 110 D CA 0.510 54.513 54.000 0.005 0.000 0.837 110 D CB 0.028 40.831 40.800 0.005 0.000 0.938 110 D HN 0.367 nan 8.370 nan 0.000 0.508 111 G N 0.522 109.325 108.800 0.006 0.000 2.143 111 G HA2 -0.276 3.685 3.960 0.000 0.000 0.248 111 G HA3 -0.276 3.685 3.960 0.000 0.000 0.248 111 G C 0.150 175.054 174.900 0.007 0.000 0.991 111 G CA -0.108 44.997 45.100 0.007 0.000 0.689 111 G HN 0.183 nan 8.290 nan 0.000 0.522 112 Q N -0.024 119.779 119.800 0.007 0.000 2.235 112 Q HA 0.500 4.840 4.340 0.000 0.000 0.256 112 Q C -2.462 173.542 176.000 0.007 0.000 0.951 112 Q CA -2.321 53.486 55.803 0.006 0.000 0.890 112 Q CB 1.366 30.107 28.738 0.005 0.000 1.279 112 Q HN 0.182 nan 8.270 nan 0.000 0.444 113 P HA 0.096 nan 4.420 nan 0.000 0.268 113 P C -0.531 176.773 177.300 0.007 0.000 1.204 113 P CA 0.204 63.309 63.100 0.008 0.000 0.768 113 P CB 0.665 32.369 31.700 0.007 0.000 0.842 114 T N 1.528 116.087 114.554 0.009 0.000 2.956 114 T HA 0.654 5.004 4.350 0.000 0.000 0.312 114 T C -1.448 173.258 174.700 0.010 0.000 1.151 114 T CA -0.599 61.506 62.100 0.009 0.000 1.024 114 T CB 0.643 69.516 68.868 0.009 0.000 1.140 114 T HN 0.258 nan 8.240 nan 0.000 0.473 115 A N 3.438 126.264 122.820 0.010 0.000 2.260 115 A HA 0.719 5.039 4.320 0.000 0.000 0.308 115 A C 0.107 177.699 177.584 0.012 0.000 1.254 115 A CA -0.528 51.515 52.037 0.011 0.000 0.874 115 A CB 0.079 19.085 19.000 0.010 0.000 1.153 115 A HN 1.285 nan 8.150 nan 0.000 0.527 116 V N 1.040 120.962 119.914 0.014 0.000 2.628 116 V HA 0.896 5.016 4.120 0.000 0.000 0.306 116 V C 0.507 176.612 176.094 0.019 0.000 1.045 116 V CA -0.257 62.053 62.300 0.016 0.000 0.905 116 V CB 1.145 32.978 31.823 0.016 0.000 0.997 116 V HN 1.218 nan 8.190 nan 0.000 0.436 117 G N 2.169 110.980 108.800 0.019 0.000 2.380 117 G HA2 0.300 4.261 3.960 0.000 0.000 0.242 117 G HA3 0.300 4.261 3.960 0.000 0.000 0.242 117 G C 0.479 175.395 174.900 0.026 0.000 1.298 117 G CA 0.079 45.192 45.100 0.022 0.000 0.878 117 G HN 1.041 nan 8.290 nan 0.000 0.542 118 I N 1.741 122.330 120.570 0.031 0.000 2.264 118 I HA -0.158 4.012 4.170 0.000 0.000 0.248 118 I C 2.700 178.837 176.117 0.034 0.000 1.111 118 I CA 1.296 62.617 61.300 0.036 0.000 1.382 118 I CB -0.107 37.921 38.000 0.047 0.000 1.060 118 I HN 0.616 nan 8.210 nan 0.000 0.418 119 R N 0.179 120.697 120.500 0.030 0.000 2.127 119 R HA -0.147 4.193 4.340 0.000 0.000 0.238 119 R C 1.923 178.237 176.300 0.024 0.000 1.134 119 R CA 1.273 57.389 56.100 0.027 0.000 0.975 119 R CB -0.366 29.947 30.300 0.022 0.000 0.865 119 R HN 0.412 nan 8.270 nan 0.000 0.447 120 E N 0.647 120.861 120.200 0.022 0.000 2.268 120 E HA -0.117 4.233 4.350 0.000 0.000 0.195 120 E C 1.770 178.383 176.600 0.022 0.000 0.995 120 E CA 0.815 57.227 56.400 0.020 0.000 0.836 120 E CB 0.055 29.765 29.700 0.017 0.000 0.763 120 E HN 0.408 nan 8.360 nan 0.000 0.491 121 L N -0.178 121.061 121.223 0.026 0.000 2.558 121 L HA 0.106 4.446 4.340 0.000 0.000 0.225 121 L C 0.843 177.731 176.870 0.031 0.000 1.128 121 L CA 0.194 55.050 54.840 0.027 0.000 0.868 121 L CB 0.221 42.297 42.059 0.029 0.000 1.006 121 L HN -0.071 nan 8.230 nan 0.000 0.454 122 L N 1.593 122.836 121.223 0.033 0.000 2.529 122 L HA 0.332 4.672 4.340 0.000 0.000 0.246 122 L C -2.225 174.666 176.870 0.034 0.000 1.394 122 L CA -1.458 53.405 54.840 0.039 0.000 0.906 122 L CB 1.015 43.105 42.059 0.051 0.000 1.170 122 L HN -0.101 nan 8.230 nan 0.000 0.501 123 P HA 0.101 nan 4.420 nan 0.000 0.272 123 P C 0.282 177.597 177.300 0.024 0.000 1.230 123 P CA 0.182 63.295 63.100 0.022 0.000 0.788 123 P CB 0.889 32.599 31.700 0.017 0.000 0.949 124 S N -1.143 114.568 115.700 0.018 0.000 3.559 124 S HA -0.138 4.332 4.470 0.000 0.000 0.369 124 S C 0.964 175.583 174.600 0.030 0.000 0.987 124 S CA 0.698 58.908 58.200 0.016 0.000 1.187 124 S CB -2.063 61.146 63.200 0.015 0.000 0.914 124 S HN 1.035 nan 8.310 nan 0.000 0.480 125 G N 0.382 109.200 108.800 0.029 0.000 2.484 125 G HA2 0.264 4.224 3.960 0.000 0.000 0.235 125 G HA3 0.264 4.224 3.960 0.000 0.000 0.235 125 G C -0.274 174.667 174.900 0.069 0.000 1.282 125 G CA -0.367 44.765 45.100 0.053 0.000 0.857 125 G HN 0.577 nan 8.290 nan 0.000 0.571 126 Y N 2.631 122.936 120.300 0.009 0.000 2.650 126 Y HA 0.383 4.933 4.550 0.000 0.000 0.342 126 Y C -0.353 175.567 175.900 0.033 0.000 1.110 126 Y CA -0.242 57.866 58.100 0.014 0.000 1.438 126 Y CB 0.405 38.882 38.460 0.029 0.000 1.181 126 Y HN 0.257 nan 8.280 nan 0.000 0.526 127 V N 7.951 127.534 119.914 -0.551 0.000 2.612 127 V HA 0.092 4.212 4.120 0.000 0.000 0.301 127 V C -0.292 175.553 176.094 -0.415 0.000 1.059 127 V CA -1.518 60.487 62.300 -0.492 0.000 0.886 127 V CB 0.898 32.604 31.823 -0.195 0.000 1.007 127 V HN 0.876 nan 8.190 nan 0.000 0.426 128 W N 0.000 120.986 121.300 -0.523 0.000 2.388 128 W HA 0.000 4.660 4.660 0.000 0.000 0.303 128 W CA 0.000 57.195 57.345 -0.250 0.000 1.226 128 W CB 0.000 29.374 29.460 -0.144 0.000 1.126 128 W HN 0.000 nan 8.180 nan 0.000 0.535