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 2hgi_1_H DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.258 176.300 -0.070 0.000 2.045 5 D CA 0.000 53.931 54.000 -0.115 0.000 0.868 5 D CB 0.000 40.760 40.800 -0.066 0.000 0.688 6 F N 1.502 121.459 119.950 0.012 0.000 2.439 6 F HA 0.212 4.739 4.527 -0.000 0.000 0.356 6 F C 0.865 176.676 175.800 0.017 0.000 1.161 6 F CA -0.188 57.822 58.000 0.017 0.000 1.151 6 F CB 0.681 39.692 39.000 0.018 0.000 1.222 6 F HN -0.004 nan 8.300 nan 0.000 0.558 7 E N 3.845 124.186 120.200 0.235 0.000 2.290 7 E HA 0.036 4.386 4.350 -0.000 0.000 0.277 7 E C -0.662 176.008 176.600 0.117 0.000 1.035 7 E CA -0.417 56.063 56.400 0.133 0.000 0.873 7 E CB 0.572 30.330 29.700 0.097 0.000 1.029 7 E HN 0.503 nan 8.360 nan 0.000 0.419 8 E N 3.842 124.090 120.200 0.079 0.000 2.081 8 E HA 0.264 4.614 4.350 -0.000 0.000 0.281 8 E C -0.785 175.839 176.600 0.040 0.000 0.986 8 E CA -0.676 55.755 56.400 0.050 0.000 0.796 8 E CB 1.019 30.743 29.700 0.040 0.000 1.085 8 E HN 0.017 nan 8.360 nan 0.000 0.398 9 K N 4.549 124.971 120.400 0.036 0.000 2.292 9 K HA 0.218 4.538 4.320 -0.000 0.000 0.270 9 K C -0.720 175.893 176.600 0.023 0.000 1.062 9 K CA -0.494 55.809 56.287 0.028 0.000 0.916 9 K CB 1.319 33.837 32.500 0.029 0.000 1.166 9 K HN 0.776 nan 8.250 nan 0.000 0.458 10 M N 6.762 126.372 119.600 0.016 0.000 2.069 10 M HA 0.174 4.654 4.480 -0.000 0.000 0.349 10 M C -0.731 175.571 176.300 0.004 0.000 1.194 10 M CA -0.158 55.150 55.300 0.013 0.000 1.081 10 M CB 0.226 32.832 32.600 0.010 0.000 1.500 10 M HN 0.439 nan 8.290 nan 0.000 0.438 11 I N 3.479 124.050 120.570 0.002 0.000 4.883 11 I HA 0.274 4.444 4.170 -0.000 0.000 0.180 11 I C 0.531 176.641 176.117 -0.013 0.000 1.223 11 I CA -0.640 60.653 61.300 -0.011 0.000 1.616 11 I CB 0.160 38.148 38.000 -0.021 0.000 1.401 11 I HN 0.559 nan 8.210 nan 0.000 0.487 12 L N 3.008 124.218 121.223 -0.022 0.000 2.931 12 L HA -0.189 4.151 4.340 -0.000 0.000 0.321 12 L C -1.182 175.684 176.870 -0.006 0.000 1.210 12 L CA 1.023 55.851 54.840 -0.020 0.000 0.856 12 L CB -0.448 41.594 42.059 -0.030 0.000 1.164 12 L HN 0.311 nan 8.230 nan 0.000 0.527 13 I N 5.445 126.005 120.570 -0.017 0.000 2.719 13 I HA 0.334 4.504 4.170 -0.000 0.000 0.275 13 I C 0.006 176.101 176.117 -0.036 0.000 1.228 13 I CA -0.250 61.036 61.300 -0.025 0.000 1.035 13 I CB 0.674 38.641 38.000 -0.054 0.000 1.286 13 I HN 0.576 nan 8.210 nan 0.000 0.531 14 R N 2.477 122.980 120.500 0.006 0.000 2.338 14 R HA 0.701 5.041 4.340 -0.000 0.000 0.317 14 R C -0.304 176.028 176.300 0.053 0.000 0.968 14 R CA -0.750 55.356 56.100 0.009 0.000 0.849 14 R CB 1.676 31.990 30.300 0.023 0.000 1.128 14 R HN 0.173 nan 8.270 nan 0.000 0.448 15 R N 2.215 122.712 120.500 -0.004 0.000 2.340 15 R HA 0.166 4.506 4.340 -0.000 0.000 0.300 15 R C -0.840 175.492 176.300 0.055 0.000 1.069 15 R CA 0.036 56.160 56.100 0.040 0.000 0.984 15 R CB 1.426 31.649 30.300 -0.129 0.000 1.003 15 R HN 0.918 nan 8.270 nan 0.000 0.459 16 T N 0.889 115.510 114.554 0.111 0.000 2.829 16 T HA 0.732 5.082 4.350 -0.000 0.000 0.280 16 T C -0.484 174.313 174.700 0.161 0.000 0.999 16 T CA -0.675 61.483 62.100 0.098 0.000 0.983 16 T CB 1.517 70.436 68.868 0.085 0.000 0.968 16 T HN 0.540 nan 8.240 nan 0.000 0.446 17 A N 3.723 126.661 122.820 0.197 0.000 2.293 17 A HA 0.792 5.112 4.320 -0.000 0.000 0.302 17 A C 0.233 177.942 177.584 0.208 0.000 1.119 17 A CA -0.926 51.319 52.037 0.346 0.000 0.823 17 A CB 0.750 19.925 19.000 0.291 0.000 1.097 17 A HN 0.913 nan 8.150 nan 0.000 0.491 18 R N 2.297 122.897 120.500 0.167 0.000 2.521 18 R HA 0.305 4.645 4.340 -0.000 0.000 0.295 18 R C -1.381 174.897 176.300 -0.036 0.000 1.183 18 R CA -0.635 55.489 56.100 0.040 0.000 0.957 18 R CB 0.871 31.180 30.300 0.016 0.000 1.171 18 R HN 0.731 nan 8.270 nan 0.000 0.494 19 M N 2.783 122.375 119.600 -0.014 0.000 2.146 19 M HA 0.301 4.781 4.480 -0.000 0.000 0.357 19 M C -0.759 175.516 176.300 -0.041 0.000 1.261 19 M CA 0.085 55.365 55.300 -0.033 0.000 1.106 19 M CB 1.183 33.781 32.600 -0.004 0.000 1.612 19 M HN 0.469 nan 8.290 nan 0.000 0.470 20 Q N 2.781 122.546 119.800 -0.058 0.000 2.295 20 Q HA 0.558 4.898 4.340 -0.000 0.000 0.268 20 Q C -1.252 174.721 176.000 -0.045 0.000 1.010 20 Q CA -0.434 55.340 55.803 -0.048 0.000 0.856 20 Q CB 1.987 30.691 28.738 -0.057 0.000 1.349 20 Q HN 0.894 nan 8.270 nan 0.000 0.412 21 A N 1.364 124.165 122.820 -0.032 0.000 2.617 21 A HA 0.214 4.534 4.320 -0.000 0.000 0.232 21 A C 1.366 178.931 177.584 -0.032 0.000 1.027 21 A CA 2.083 54.104 52.037 -0.027 0.000 0.806 21 A CB -0.651 18.336 19.000 -0.022 0.000 0.908 21 A HN 1.719 nan 8.150 nan 0.000 0.484 22 G N 1.149 109.933 108.800 -0.027 0.000 2.458 22 G HA2 0.157 4.117 3.960 -0.000 0.000 0.237 22 G HA3 0.157 4.117 3.960 -0.000 0.000 0.237 22 G C 1.453 176.331 174.900 -0.036 0.000 1.113 22 G CA 1.181 46.264 45.100 -0.029 0.000 0.655 22 G HN 2.917 nan 8.290 nan 0.000 0.513 23 G N -1.296 107.473 108.800 -0.051 0.000 2.490 23 G HA2 0.672 4.632 3.960 -0.000 0.000 0.308 23 G HA3 0.672 4.632 3.960 -0.000 0.000 0.308 23 G C -1.375 173.463 174.900 -0.103 0.000 1.286 23 G CA -0.270 44.789 45.100 -0.069 0.000 0.825 23 G HN 0.689 nan 8.290 nan 0.000 0.479 24 R N 0.131 120.537 120.500 -0.157 0.000 2.599 24 R HA 0.736 5.076 4.340 -0.000 0.000 0.295 24 R C -0.246 175.734 176.300 -0.534 0.000 0.963 24 R CA -0.898 55.044 56.100 -0.263 0.000 0.883 24 R CB 2.375 32.566 30.300 -0.181 0.000 1.171 24 R HN 0.606 nan 8.270 nan 0.000 0.450 25 R N 2.048 122.152 120.500 -0.659 0.000 2.869 25 R HA 0.628 4.968 4.340 -0.000 0.000 0.263 25 R C -0.738 175.033 176.300 -0.883 0.000 1.066 25 R CA -0.739 54.858 56.100 -0.837 0.000 0.960 25 R CB 1.146 31.242 30.300 -0.340 0.000 1.221 25 R HN 0.526 nan 8.270 nan 0.000 0.474 26 F N -1.662 118.275 119.950 -0.022 0.000 4.352 26 F HA 0.580 5.107 4.527 0.000 0.000 0.332 26 F C -0.897 174.815 175.800 -0.147 0.000 0.995 26 F CA -1.298 56.676 58.000 -0.044 0.000 0.821 26 F CB -0.036 38.974 39.000 0.017 0.000 1.876 26 F HN 0.755 nan 8.300 nan 0.000 0.496 27 R N -0.208 120.368 120.500 0.126 0.000 3.400 27 R HA 0.722 5.062 4.340 -0.000 0.000 0.267 27 R C -2.092 173.878 176.300 -0.550 0.000 0.924 27 R CA -0.881 54.901 56.100 -0.529 0.000 0.787 27 R CB 1.143 31.243 30.300 -0.334 0.000 1.658 27 R HN 0.834 nan 8.270 nan 0.000 0.443 28 F N -1.980 117.966 119.950 -0.006 0.000 2.817 28 F HA 0.835 5.362 4.527 0.000 0.000 0.317 28 F C -0.571 175.217 175.800 -0.020 0.000 1.168 28 F CA -0.984 56.999 58.000 -0.029 0.000 0.911 28 F CB 1.312 40.273 39.000 -0.064 0.000 1.337 28 F HN 0.747 nan 8.300 nan 0.000 0.464 29 G N -0.147 108.782 108.800 0.215 0.000 2.566 29 G HA2 0.748 4.708 3.960 -0.000 0.000 0.311 29 G HA3 0.748 4.708 3.960 -0.000 0.000 0.311 29 G C -1.895 173.078 174.900 0.122 0.000 1.322 29 G CA -0.801 44.374 45.100 0.126 0.000 0.969 29 G HN 0.986 nan 8.290 nan 0.000 0.490 30 A N 2.091 124.977 122.820 0.110 0.000 2.330 30 A HA 0.750 5.070 4.320 -0.000 0.000 0.327 30 A C -0.609 177.035 177.584 0.100 0.000 1.155 30 A CA -0.681 51.410 52.037 0.091 0.000 0.803 30 A CB 1.381 20.437 19.000 0.094 0.000 1.208 30 A HN 1.196 nan 8.150 nan 0.000 0.477 31 L N 3.751 125.013 121.223 0.064 0.000 2.294 31 L HA 0.774 5.114 4.340 -0.000 0.000 0.283 31 L C -1.693 175.200 176.870 0.039 0.000 1.015 31 L CA -0.489 54.378 54.840 0.046 0.000 0.831 31 L CB 1.099 43.138 42.059 -0.034 0.000 1.217 31 L HN 0.421 nan 8.230 nan 0.000 0.420 32 V N 5.246 125.203 119.914 0.072 0.000 2.709 32 V HA 0.494 4.614 4.120 -0.000 0.000 0.308 32 V C -0.197 175.939 176.094 0.069 0.000 1.062 32 V CA -0.584 61.754 62.300 0.063 0.000 0.901 32 V CB 2.294 34.157 31.823 0.067 0.000 1.003 32 V HN 0.537 nan 8.190 nan 0.000 0.425 33 V N 4.566 124.509 119.914 0.049 0.000 2.612 33 V HA 0.758 4.878 4.120 -0.000 0.000 0.301 33 V C -0.412 175.704 176.094 0.038 0.000 1.046 33 V CA -0.430 61.899 62.300 0.050 0.000 0.946 33 V CB 1.988 33.837 31.823 0.043 0.000 1.003 33 V HN 0.643 nan 8.190 nan 0.000 0.459 34 V N 1.684 121.621 119.914 0.038 0.000 2.932 34 V HA 1.003 5.123 4.120 -0.000 0.000 0.307 34 V C 0.116 176.296 176.094 0.144 0.000 1.147 34 V CA 0.003 62.327 62.300 0.040 0.000 0.951 34 V CB 1.721 33.462 31.823 -0.138 0.000 1.031 34 V HN 1.208 nan 8.190 nan 0.000 0.426 35 G N 1.932 110.891 108.800 0.266 0.000 2.451 35 G HA2 0.537 4.497 3.960 -0.000 0.000 0.292 35 G HA3 0.537 4.497 3.960 -0.000 0.000 0.292 35 G C -1.257 173.778 174.900 0.225 0.000 1.427 35 G CA 0.080 45.355 45.100 0.292 0.000 0.792 35 G HN 0.829 nan 8.290 nan 0.000 0.498 36 D N -1.459 119.007 120.400 0.110 0.000 2.491 36 D HA 0.182 4.822 4.640 -0.000 0.000 0.228 36 D C 1.042 177.356 176.300 0.022 0.000 1.183 36 D CA -0.572 53.439 54.000 0.019 0.000 0.827 36 D CB 0.111 40.869 40.800 -0.071 0.000 0.989 36 D HN 0.555 nan 8.370 nan 0.000 0.494 37 R N -0.595 119.932 120.500 0.045 0.000 3.826 37 R HA -0.236 4.104 4.340 -0.000 0.000 0.295 37 R C -0.508 175.804 176.300 0.020 0.000 1.200 37 R CA 0.893 57.012 56.100 0.032 0.000 0.818 37 R CB -1.810 28.506 30.300 0.026 0.000 1.216 37 R HN 0.506 nan 8.270 nan 0.000 0.513 38 Q N -1.097 118.714 119.800 0.019 0.000 3.662 38 Q HA 0.250 4.590 4.340 -0.000 0.000 0.237 38 Q C 0.685 176.695 176.000 0.017 0.000 0.895 38 Q CA 0.309 56.119 55.803 0.012 0.000 0.767 38 Q CB 1.636 30.374 28.738 -0.001 0.000 1.469 38 Q HN 0.403 nan 8.270 nan 0.000 0.424 39 G N 1.667 110.482 108.800 0.026 0.000 2.458 39 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.237 39 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.237 39 G C 0.412 175.338 174.900 0.044 0.000 1.113 39 G CA 0.143 45.262 45.100 0.031 0.000 0.655 39 G HN 0.396 nan 8.290 nan 0.000 0.513 40 R N 0.594 121.126 120.500 0.053 0.000 2.254 40 R HA 0.575 4.915 4.340 -0.000 0.000 0.318 40 R C -0.218 176.158 176.300 0.126 0.000 1.031 40 R CA 0.334 56.485 56.100 0.085 0.000 0.905 40 R CB 1.179 31.531 30.300 0.087 0.000 1.050 40 R HN 0.743 nan 8.270 nan 0.000 0.456 41 V N -0.082 119.904 119.914 0.121 0.000 3.264 41 V HA 0.880 5.000 4.120 -0.000 0.000 0.294 41 V C -0.377 175.775 176.094 0.097 0.000 1.429 41 V CA -0.844 61.531 62.300 0.124 0.000 1.053 41 V CB 1.734 33.611 31.823 0.090 0.000 1.128 41 V HN 0.888 nan 8.190 nan 0.000 0.452 42 G N -0.113 108.737 108.800 0.084 0.000 2.606 42 G HA2 0.811 4.771 3.960 -0.000 0.000 0.300 42 G HA3 0.811 4.771 3.960 -0.000 0.000 0.300 42 G C -2.100 172.855 174.900 0.091 0.000 1.360 42 G CA -0.312 44.834 45.100 0.077 0.000 0.783 42 G HN 1.428 nan 8.290 nan 0.000 0.484 43 L N -0.878 120.427 121.223 0.137 0.000 2.653 43 L HA 0.766 5.106 4.340 -0.000 0.000 0.257 43 L C -0.681 176.354 176.870 0.274 0.000 0.969 43 L CA -0.499 54.450 54.840 0.181 0.000 0.869 43 L CB 2.064 44.237 42.059 0.191 0.000 1.439 43 L HN 1.257 nan 8.230 nan 0.000 0.414 44 G N 1.709 110.673 108.800 0.274 0.000 2.659 44 G HA2 0.612 4.572 3.960 -0.000 0.000 0.296 44 G HA3 0.612 4.572 3.960 -0.000 0.000 0.296 44 G C -1.734 173.370 174.900 0.340 0.000 1.369 44 G CA -0.629 44.697 45.100 0.375 0.000 0.937 44 G HN 0.626 nan 8.290 nan 0.000 0.485 45 F N 0.763 120.649 119.950 -0.106 0.000 2.403 45 F HA 0.734 5.261 4.527 -0.000 0.000 0.355 45 F C 0.446 176.167 175.800 -0.131 0.000 1.119 45 F CA -1.345 56.586 58.000 -0.115 0.000 1.007 45 F CB 1.790 40.680 39.000 -0.183 0.000 1.194 45 F HN 0.604 nan 8.300 nan 0.000 0.443 46 G N 3.125 111.887 108.800 -0.063 0.000 2.367 46 G HA2 0.553 4.513 3.960 -0.000 0.000 0.314 46 G HA3 0.553 4.513 3.960 -0.000 0.000 0.314 46 G C -1.292 173.547 174.900 -0.102 0.000 1.130 46 G CA -1.002 44.057 45.100 -0.068 0.000 0.864 46 G HN 0.571 nan 8.290 nan 0.000 0.486 47 K N 0.638 120.943 120.400 -0.158 0.000 2.367 47 K HA 0.700 5.020 4.320 -0.000 0.000 0.263 47 K C -0.124 176.412 176.600 -0.106 0.000 1.000 47 K CA -0.146 56.063 56.287 -0.129 0.000 0.891 47 K CB 1.962 34.359 32.500 -0.172 0.000 1.117 47 K HN 0.695 nan 8.250 nan 0.000 0.443 48 A N 3.122 125.858 122.820 -0.140 0.000 2.566 48 A HA 0.646 4.966 4.320 -0.000 0.000 0.292 48 A C -2.228 175.102 177.584 -0.423 0.000 1.112 48 A CA -1.358 50.582 52.037 -0.162 0.000 0.707 48 A CB 1.211 20.189 19.000 -0.035 0.000 1.302 48 A HN 0.498 nan 8.150 nan 0.000 0.409 49 P HA 0.043 nan 4.420 nan 0.000 0.229 49 P C 0.000 177.040 177.300 -0.434 0.000 1.160 49 P CA 1.110 63.937 63.100 -0.454 0.000 0.777 49 P CB 0.532 32.138 31.700 -0.157 0.000 0.814 50 E N -1.313 118.868 120.200 -0.031 0.000 2.410 50 E HA 0.192 4.542 4.350 -0.000 0.000 0.269 50 E C 1.211 178.161 176.600 0.584 0.000 0.937 50 E CA -0.996 55.668 56.400 0.439 0.000 0.793 50 E CB 2.139 31.964 29.700 0.209 0.000 1.314 50 E HN -0.346 nan 8.360 nan 0.000 0.447 51 V N 1.572 121.690 119.914 0.341 0.000 2.227 51 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 51 V C -1.053 175.117 176.094 0.127 0.000 1.046 51 V CA 2.641 65.017 62.300 0.128 0.000 1.015 51 V CB -1.669 30.166 31.823 0.021 0.000 0.648 51 V HN 0.610 nan 8.190 nan 0.000 0.460 52 P HA -0.177 nan 4.420 nan 0.000 0.214 52 P C 1.904 179.255 177.300 0.084 0.000 1.169 52 P CA 1.671 64.812 63.100 0.069 0.000 0.908 52 P CB -0.215 31.516 31.700 0.053 0.000 0.791 53 L N -0.699 120.580 121.223 0.093 0.000 2.012 53 L HA -0.327 4.013 4.340 -0.000 0.000 0.236 53 L C 2.435 179.360 176.870 0.092 0.000 1.099 53 L CA 3.018 57.905 54.840 0.079 0.000 0.821 53 L CB -2.246 39.852 42.059 0.065 0.000 0.918 53 L HN 0.033 nan 8.230 nan 0.000 0.445 54 A N -0.515 122.382 122.820 0.128 0.000 1.940 54 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 54 A C 2.343 180.001 177.584 0.123 0.000 1.176 54 A CA 1.952 54.066 52.037 0.128 0.000 0.631 54 A CB -0.842 18.278 19.000 0.201 0.000 0.814 54 A HN 0.259 nan 8.150 nan 0.000 0.446 55 V N -0.028 119.953 119.914 0.112 0.000 2.271 55 V HA -0.395 3.725 4.120 -0.000 0.000 0.237 55 V C 2.530 178.671 176.094 0.078 0.000 1.007 55 V CA 2.541 64.891 62.300 0.083 0.000 1.007 55 V CB -1.207 30.651 31.823 0.059 0.000 0.656 55 V HN 0.691 nan 8.190 nan 0.000 0.482 56 Q N -0.176 119.659 119.800 0.057 0.000 2.368 56 Q HA -0.179 4.161 4.340 -0.000 0.000 0.210 56 Q C 1.995 178.034 176.000 0.065 0.000 0.982 56 Q CA 1.642 57.470 55.803 0.043 0.000 0.884 56 Q CB -0.514 28.233 28.738 0.015 0.000 0.933 56 Q HN 0.675 nan 8.270 nan 0.000 0.460 57 K N 0.974 121.425 120.400 0.084 0.000 1.977 57 K HA -0.235 4.085 4.320 -0.000 0.000 0.218 57 K C 2.025 178.723 176.600 0.163 0.000 1.051 57 K CA 1.642 57.982 56.287 0.089 0.000 0.953 57 K CB -0.433 32.156 32.500 0.147 0.000 0.727 57 K HN 0.204 nan 8.250 nan 0.000 0.445 58 A N 0.684 123.684 122.820 0.300 0.000 1.958 58 A HA -0.160 4.160 4.320 -0.000 0.000 0.221 58 A C 2.340 180.096 177.584 0.287 0.000 1.178 58 A CA 2.294 54.574 52.037 0.405 0.000 0.642 58 A CB -1.599 17.533 19.000 0.219 0.000 0.816 58 A HN 0.677 nan 8.150 nan 0.000 0.453 59 G N -1.209 107.679 108.800 0.146 0.000 2.628 59 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.217 59 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.217 59 G C 1.479 176.425 174.900 0.076 0.000 1.240 59 G CA 1.403 46.544 45.100 0.070 0.000 0.792 59 G HN 0.501 nan 8.290 nan 0.000 0.593 60 Y N 1.373 121.583 120.300 -0.150 0.000 2.062 60 Y HA -0.307 4.243 4.550 -0.000 0.000 0.273 60 Y C 2.725 178.499 175.900 -0.209 0.000 1.206 60 Y CA 1.737 59.691 58.100 -0.244 0.000 1.125 60 Y CB -1.155 37.058 38.460 -0.412 0.000 0.951 60 Y HN 0.369 nan 8.280 nan 0.000 0.501 61 Y N -0.451 119.926 120.300 0.127 0.000 2.097 61 Y HA -0.228 4.322 4.550 -0.000 0.000 0.282 61 Y C 2.869 178.817 175.900 0.080 0.000 1.152 61 Y CA 1.620 59.748 58.100 0.047 0.000 1.136 61 Y CB -1.512 36.980 38.460 0.054 0.000 0.975 61 Y HN 0.163 nan 8.280 nan 0.000 0.498 62 A N 0.370 123.325 122.820 0.225 0.000 1.954 62 A HA -0.348 3.972 4.320 -0.000 0.000 0.222 62 A C 2.222 179.821 177.584 0.024 0.000 1.199 62 A CA 2.563 54.660 52.037 0.100 0.000 0.657 62 A CB -0.659 18.349 19.000 0.012 0.000 0.823 62 A HN 0.325 nan 8.150 nan 0.000 0.463 63 R N -0.550 119.946 120.500 -0.008 0.000 2.070 63 R HA -0.046 4.294 4.340 -0.000 0.000 0.233 63 R C 2.342 178.691 176.300 0.082 0.000 1.137 63 R CA 1.417 57.503 56.100 -0.025 0.000 0.945 63 R CB -0.611 29.676 30.300 -0.023 0.000 0.845 63 R HN 0.545 nan 8.270 nan 0.000 0.430 64 R N 0.716 121.299 120.500 0.138 0.000 2.196 64 R HA -0.175 4.165 4.340 -0.000 0.000 0.227 64 R C 0.972 177.338 176.300 0.110 0.000 1.108 64 R CA 1.606 57.784 56.100 0.130 0.000 0.884 64 R CB -1.675 28.712 30.300 0.145 0.000 0.839 64 R HN 0.289 nan 8.270 nan 0.000 0.431 65 N N 1.635 120.411 118.700 0.127 0.000 2.744 65 N HA -0.038 4.702 4.740 -0.000 0.000 0.290 65 N C -0.768 174.787 175.510 0.076 0.000 1.206 65 N CA 0.147 53.251 53.050 0.090 0.000 1.119 65 N CB 0.034 38.581 38.487 0.101 0.000 1.449 65 N HN 0.018 nan 8.380 nan 0.000 0.514 66 M N 2.257 121.900 119.600 0.072 0.000 2.363 66 M HA 0.404 4.884 4.480 -0.000 0.000 0.343 66 M C -0.672 175.667 176.300 0.064 0.000 1.165 66 M CA -1.181 54.166 55.300 0.078 0.000 1.046 66 M CB 1.408 34.070 32.600 0.103 0.000 1.648 66 M HN 0.218 nan 8.290 nan 0.000 0.452 67 V N 0.574 120.528 119.914 0.066 0.000 2.851 67 V HA 0.678 4.798 4.120 -0.000 0.000 0.307 67 V C -0.988 175.140 176.094 0.057 0.000 1.129 67 V CA -0.884 61.446 62.300 0.050 0.000 0.932 67 V CB 2.060 33.900 31.823 0.028 0.000 1.024 67 V HN 0.791 nan 8.190 nan 0.000 0.426 68 E N 2.987 123.217 120.200 0.049 0.000 2.081 68 E HA 0.474 4.824 4.350 -0.000 0.000 0.276 68 E C -0.507 176.115 176.600 0.036 0.000 0.950 68 E CA -0.732 55.695 56.400 0.046 0.000 0.776 68 E CB 1.414 31.140 29.700 0.043 0.000 1.094 68 E HN 0.739 nan 8.360 nan 0.000 0.402 69 V N 7.873 127.808 119.914 0.035 0.000 2.450 69 V HA 0.072 4.192 4.120 -0.000 0.000 0.264 69 V C -1.893 174.220 176.094 0.032 0.000 0.996 69 V CA -0.840 61.478 62.300 0.030 0.000 1.138 69 V CB -0.274 31.567 31.823 0.029 0.000 1.051 69 V HN 0.674 nan 8.190 nan 0.000 0.470 70 P HA 0.106 nan 4.420 nan 0.000 0.258 70 P C -0.084 177.245 177.300 0.048 0.000 1.563 70 P CA 0.340 63.465 63.100 0.042 0.000 1.241 70 P CB 0.139 31.871 31.700 0.052 0.000 1.811 71 L N 2.176 123.422 121.223 0.037 0.000 2.399 71 L HA 0.344 4.684 4.340 -0.000 0.000 0.265 71 L C -0.102 176.788 176.870 0.033 0.000 1.089 71 L CA -0.332 54.530 54.840 0.036 0.000 0.802 71 L CB 1.010 43.085 42.059 0.027 0.000 1.180 71 L HN 0.171 nan 8.230 nan 0.000 0.454 72 Q N 3.992 123.812 119.800 0.033 0.000 2.771 72 Q HA 0.205 4.545 4.340 -0.000 0.000 0.247 72 Q C -0.148 175.865 176.000 0.021 0.000 0.986 72 Q CA 0.026 55.845 55.803 0.027 0.000 0.713 72 Q CB 0.958 29.716 28.738 0.033 0.000 1.241 72 Q HN 0.959 nan 8.270 nan 0.000 0.488 73 N N 1.820 120.530 118.700 0.016 0.000 2.366 73 N HA -0.239 4.501 4.740 -0.000 0.000 0.211 73 N C 0.454 175.972 175.510 0.013 0.000 1.174 73 N CA 1.251 54.308 53.050 0.013 0.000 2.731 73 N CB -0.918 37.577 38.487 0.012 0.000 0.831 73 N HN 0.721 nan 8.380 nan 0.000 0.452 74 G N -0.221 108.588 108.800 0.016 0.000 4.657 74 G HA2 0.305 4.265 3.960 -0.000 0.000 0.224 74 G HA3 0.305 4.265 3.960 -0.000 0.000 0.224 74 G C -0.384 174.526 174.900 0.016 0.000 1.018 74 G CA 0.733 45.841 45.100 0.015 0.000 1.236 74 G HN 0.834 nan 8.290 nan 0.000 0.677 75 T N 0.401 114.967 114.554 0.020 0.000 4.111 75 T HA 0.184 4.534 4.350 -0.000 0.000 0.370 75 T C -0.056 174.665 174.700 0.034 0.000 0.846 75 T CA -0.529 61.583 62.100 0.021 0.000 0.979 75 T CB -0.396 68.483 68.868 0.019 0.000 1.246 75 T HN 0.557 nan 8.240 nan 0.000 0.443 76 I N 7.502 128.093 120.570 0.035 0.000 2.996 76 I HA 0.029 4.199 4.170 -0.000 0.000 0.311 76 I C -0.635 175.541 176.117 0.100 0.000 1.219 76 I CA -0.955 60.383 61.300 0.064 0.000 1.452 76 I CB 0.594 38.614 38.000 0.034 0.000 1.319 76 I HN 0.589 nan 8.210 nan 0.000 0.564 77 P HA -0.186 nan 4.420 nan 0.000 0.213 77 P C -0.150 177.307 177.300 0.262 0.000 1.149 77 P CA 0.774 63.988 63.100 0.191 0.000 0.829 77 P CB -0.349 31.437 31.700 0.144 0.000 0.548 78 H N -0.746 118.326 119.070 0.005 0.000 3.169 78 H HA -0.008 4.548 4.556 -0.000 0.000 0.331 78 H C 0.358 175.690 175.328 0.006 0.000 1.054 78 H CA -0.732 55.319 56.048 0.005 0.000 1.321 78 H CB -0.219 29.546 29.762 0.005 0.000 1.223 78 H HN 0.231 nan 8.280 nan 0.000 0.601 79 E N 1.874 122.075 120.200 0.003 0.000 3.837 79 E HA 0.566 4.916 4.350 -0.000 0.000 0.280 79 E C -0.360 176.172 176.600 -0.114 0.000 1.282 79 E CA -0.683 55.682 56.400 -0.059 0.000 1.431 79 E CB 0.568 30.260 29.700 -0.015 0.000 1.509 79 E HN 0.651 nan 8.360 nan 0.000 0.728 80 I N -3.262 117.265 120.570 -0.072 0.000 2.809 80 I HA 0.415 4.585 4.170 -0.000 0.000 0.301 80 I C -1.843 174.255 176.117 -0.032 0.000 1.660 80 I CA -1.278 59.982 61.300 -0.067 0.000 0.950 80 I CB 1.400 39.339 38.000 -0.103 0.000 1.388 80 I HN 0.411 nan 8.210 nan 0.000 0.569 81 E N 1.669 121.858 120.200 -0.017 0.000 2.908 81 E HA 0.459 4.809 4.350 -0.000 0.000 0.291 81 E C -0.817 175.791 176.600 0.013 0.000 1.154 81 E CA -0.582 55.817 56.400 -0.001 0.000 0.784 81 E CB 1.150 30.852 29.700 0.003 0.000 1.500 81 E HN 0.659 nan 8.360 nan 0.000 0.382 82 V N 1.565 121.493 119.914 0.022 0.000 2.599 82 V HA 0.025 4.145 4.120 -0.000 0.000 0.300 82 V C 0.260 176.403 176.094 0.081 0.000 1.034 82 V CA 0.235 62.566 62.300 0.051 0.000 1.115 82 V CB 0.980 32.850 31.823 0.079 0.000 0.934 82 V HN 0.592 nan 8.190 nan 0.000 0.485 83 E N 6.234 126.475 120.200 0.068 0.000 1.963 83 E HA 0.117 4.467 4.350 -0.000 0.000 0.274 83 E C -0.841 175.813 176.600 0.089 0.000 1.061 83 E CA -0.202 56.236 56.400 0.063 0.000 0.847 83 E CB 0.679 30.391 29.700 0.021 0.000 1.083 83 E HN 0.676 nan 8.360 nan 0.000 0.402 84 F N 4.196 124.141 119.950 -0.009 0.000 2.578 84 F HA 0.267 4.794 4.527 0.000 0.000 0.314 84 F C 1.203 177.000 175.800 -0.004 0.000 1.225 84 F CA 0.194 58.191 58.000 -0.005 0.000 1.215 84 F CB -0.048 38.955 39.000 0.005 0.000 1.448 84 F HN 0.687 nan 8.300 nan 0.000 0.548 85 G N 2.130 110.868 108.800 -0.103 0.000 2.987 85 G HA2 -0.519 3.441 3.960 -0.000 0.000 0.363 85 G HA3 -0.519 3.441 3.960 -0.000 0.000 0.363 85 G C 1.514 176.430 174.900 0.027 0.000 1.224 85 G CA 0.968 46.020 45.100 -0.079 0.000 1.042 85 G HN 0.987 nan 8.290 nan 0.000 0.644 86 A N -0.507 122.355 122.820 0.069 0.000 2.067 86 A HA 0.463 4.783 4.320 -0.000 0.000 0.219 86 A C 1.458 179.122 177.584 0.133 0.000 1.158 86 A CA 2.248 54.347 52.037 0.103 0.000 0.661 86 A CB -0.115 18.954 19.000 0.114 0.000 0.801 86 A HN 1.291 nan 8.150 nan 0.000 0.452 87 S N -0.895 114.940 115.700 0.224 0.000 2.614 87 S HA 0.480 4.950 4.470 -0.000 0.000 0.288 87 S C -0.716 173.975 174.600 0.152 0.000 1.137 87 S CA -0.666 57.624 58.200 0.150 0.000 0.992 87 S CB 1.772 65.023 63.200 0.085 0.000 1.026 87 S HN 0.366 nan 8.310 nan 0.000 0.486 88 K N 2.646 123.093 120.400 0.079 0.000 2.240 88 K HA 0.507 4.827 4.320 -0.000 0.000 0.271 88 K C -1.235 175.385 176.600 0.032 0.000 1.018 88 K CA -0.560 55.765 56.287 0.063 0.000 0.874 88 K CB 0.688 33.212 32.500 0.041 0.000 1.098 88 K HN 0.388 nan 8.250 nan 0.000 0.458 89 I N 4.982 125.567 120.570 0.025 0.000 2.406 89 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 89 I C -1.225 174.889 176.117 -0.005 0.000 0.999 89 I CA -0.928 60.370 61.300 -0.003 0.000 1.124 89 I CB 1.799 39.783 38.000 -0.028 0.000 1.289 89 I HN 0.304 nan 8.210 nan 0.000 0.441 90 V N 8.653 128.562 119.914 -0.009 0.000 2.495 90 V HA 0.570 4.690 4.120 -0.000 0.000 0.298 90 V C -0.743 175.342 176.094 -0.015 0.000 1.031 90 V CA -0.590 61.704 62.300 -0.011 0.000 0.871 90 V CB 2.246 34.065 31.823 -0.006 0.000 0.988 90 V HN 0.638 nan 8.190 nan 0.000 0.432 91 L N 6.045 127.256 121.223 -0.020 0.000 2.431 91 L HA 0.720 5.060 4.340 -0.000 0.000 0.266 91 L C -0.949 175.909 176.870 -0.020 0.000 0.978 91 L CA -0.494 54.334 54.840 -0.020 0.000 0.822 91 L CB 1.786 43.829 42.059 -0.026 0.000 1.310 91 L HN 0.676 nan 8.230 nan 0.000 0.409 92 K N 5.449 125.843 120.400 -0.010 0.000 2.375 92 K HA 0.640 4.960 4.320 -0.000 0.000 0.249 92 K C -2.753 173.848 176.600 0.002 0.000 0.942 92 K CA -2.142 54.143 56.287 -0.003 0.000 0.806 92 K CB 2.464 34.966 32.500 0.002 0.000 1.227 92 K HN 0.324 nan 8.250 nan 0.000 0.430 93 P HA 0.125 nan 4.420 nan 0.000 0.275 93 P C -1.287 176.022 177.300 0.015 0.000 1.276 93 P CA -0.105 63.006 63.100 0.018 0.000 0.782 93 P CB 1.233 32.954 31.700 0.034 0.000 0.851 94 A N 3.528 126.355 122.820 0.012 0.000 2.288 94 A HA 0.784 5.104 4.320 -0.000 0.000 0.328 94 A C 0.694 178.285 177.584 0.011 0.000 1.123 94 A CA -0.029 52.014 52.037 0.010 0.000 0.861 94 A CB 1.267 20.271 19.000 0.007 0.000 1.272 94 A HN 0.456 nan 8.150 nan 0.000 0.490 95 A N -0.370 122.456 122.820 0.009 0.000 1.948 95 A HA 0.587 4.907 4.320 -0.000 0.000 0.197 95 A C -1.718 175.870 177.584 0.007 0.000 1.911 95 A CA 0.131 52.174 52.037 0.009 0.000 1.011 95 A CB -1.046 17.960 19.000 0.009 0.000 1.119 95 A HN 0.588 nan 8.150 nan 0.000 0.621 96 P HA 0.218 nan 4.420 nan 0.000 0.278 96 P C 0.472 177.775 177.300 0.005 0.000 1.268 96 P CA 0.463 63.566 63.100 0.005 0.000 0.813 96 P CB 0.010 31.712 31.700 0.004 0.000 1.180 97 G N -0.369 108.434 108.800 0.004 0.000 2.624 97 G HA2 0.122 4.082 3.960 -0.000 0.000 0.292 97 G HA3 0.122 4.082 3.960 -0.000 0.000 0.292 97 G C 0.238 175.140 174.900 0.004 0.000 0.777 97 G CA -0.013 45.090 45.100 0.004 0.000 1.883 97 G HN 0.360 nan 8.290 nan 0.000 0.505 98 T N 1.410 115.966 114.554 0.004 0.000 3.176 98 T HA 0.441 4.791 4.350 -0.000 0.000 0.263 98 T C 1.579 176.280 174.700 0.003 0.000 1.021 98 T CA 0.265 62.367 62.100 0.004 0.000 0.905 98 T CB 0.004 68.874 68.868 0.004 0.000 1.057 98 T HN 1.176 nan 8.240 nan 0.000 0.558 99 G N 1.694 110.496 108.800 0.003 0.000 2.909 99 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.385 99 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.385 99 G C -0.092 174.809 174.900 0.002 0.000 1.436 99 G CA -0.532 44.570 45.100 0.003 0.000 0.949 99 G HN 0.433 nan 8.290 nan 0.000 0.556 100 V N 1.691 121.606 119.914 0.002 0.000 2.326 100 V HA 0.266 4.386 4.120 -0.000 0.000 0.249 100 V C 0.554 176.647 176.094 -0.001 0.000 1.114 100 V CA -0.139 62.161 62.300 0.001 0.000 1.028 100 V CB 0.115 31.939 31.823 0.002 0.000 1.170 100 V HN 0.533 nan 8.190 nan 0.000 0.494 101 I N 3.994 124.563 120.570 -0.002 0.000 2.388 101 I HA 0.835 5.005 4.170 -0.000 0.000 0.281 101 I C 0.353 176.466 176.117 -0.005 0.000 1.046 101 I CA -0.001 61.298 61.300 -0.003 0.000 1.187 101 I CB 0.126 38.125 38.000 -0.002 0.000 1.351 101 I HN 0.611 nan 8.210 nan 0.000 0.472 102 A N 4.519 127.335 122.820 -0.007 0.000 5.534 102 A HA 0.818 5.138 4.320 -0.000 0.000 0.112 102 A C -0.347 177.230 177.584 -0.012 0.000 1.126 102 A CA 0.101 52.132 52.037 -0.010 0.000 1.849 102 A CB 0.240 19.233 19.000 -0.013 0.000 2.644 102 A HN 0.643 nan 8.150 nan 0.000 1.204 103 G N -1.887 106.904 108.800 -0.016 0.000 2.498 103 G HA2 0.661 4.621 3.960 -0.000 0.000 0.312 103 G HA3 0.661 4.621 3.960 -0.000 0.000 0.312 103 G C 0.900 175.789 174.900 -0.019 0.000 1.230 103 G CA 0.549 45.638 45.100 -0.018 0.000 0.968 103 G HN 1.893 nan 8.290 nan 0.000 0.481 104 A N 0.607 123.416 122.820 -0.018 0.000 2.001 104 A HA -0.162 4.158 4.320 -0.000 0.000 0.224 104 A C 2.451 180.022 177.584 -0.021 0.000 1.203 104 A CA 2.597 54.624 52.037 -0.018 0.000 0.667 104 A CB -0.712 18.276 19.000 -0.018 0.000 0.823 104 A HN 0.825 nan 8.150 nan 0.000 0.473 105 V N -0.231 119.665 119.914 -0.031 0.000 2.302 105 V HA -0.092 4.028 4.120 -0.000 0.000 0.243 105 V C -0.197 175.879 176.094 -0.031 0.000 1.036 105 V CA 2.142 64.418 62.300 -0.038 0.000 1.020 105 V CB -0.923 30.863 31.823 -0.061 0.000 0.657 105 V HN 0.355 nan 8.190 nan 0.000 0.453 106 P HA -0.207 nan 4.420 nan 0.000 0.217 106 P C 1.686 178.978 177.300 -0.015 0.000 1.151 106 P CA 1.646 64.731 63.100 -0.025 0.000 0.849 106 P CB -0.053 31.633 31.700 -0.024 0.000 0.787 107 R N -0.597 119.896 120.500 -0.012 0.000 2.061 107 R HA -0.063 4.277 4.340 -0.000 0.000 0.230 107 R C 2.198 178.499 176.300 0.001 0.000 1.140 107 R CA 1.568 57.666 56.100 -0.005 0.000 0.940 107 R CB -0.970 29.327 30.300 -0.005 0.000 0.839 107 R HN 0.028 nan 8.270 nan 0.000 0.429 108 A N 1.791 124.611 122.820 0.000 0.000 1.884 108 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 108 A C 2.158 179.750 177.584 0.015 0.000 1.197 108 A CA 1.681 53.723 52.037 0.009 0.000 0.637 108 A CB -0.831 18.172 19.000 0.006 0.000 0.827 108 A HN 0.398 nan 8.150 nan 0.000 0.450 109 I N -0.214 120.360 120.570 0.008 0.000 2.064 109 I HA -0.302 3.868 4.170 -0.000 0.000 0.234 109 I C 2.569 178.695 176.117 0.015 0.000 1.019 109 I CA 2.143 63.450 61.300 0.012 0.000 1.301 109 I CB -0.816 37.183 38.000 -0.002 0.000 1.017 109 I HN 0.355 nan 8.210 nan 0.000 0.392 110 L N 0.176 121.404 121.223 0.008 0.000 2.072 110 L HA -0.178 4.162 4.340 -0.000 0.000 0.205 110 L C 2.611 179.490 176.870 0.014 0.000 1.079 110 L CA 1.347 56.193 54.840 0.010 0.000 0.752 110 L CB -0.893 41.168 42.059 0.003 0.000 0.906 110 L HN 0.429 nan 8.230 nan 0.000 0.436 111 E N 0.378 120.586 120.200 0.013 0.000 2.051 111 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 111 E C 2.317 178.930 176.600 0.022 0.000 0.991 111 E CA 0.980 57.388 56.400 0.015 0.000 0.799 111 E CB -0.359 29.349 29.700 0.012 0.000 0.748 111 E HN 0.250 nan 8.360 nan 0.000 0.449 112 L N 1.662 122.902 121.223 0.028 0.000 1.932 112 L HA -0.174 4.166 4.340 -0.000 0.000 0.217 112 L C 2.782 179.679 176.870 0.044 0.000 1.077 112 L CA 2.228 57.092 54.840 0.041 0.000 0.765 112 L CB -1.584 40.504 42.059 0.049 0.000 0.888 112 L HN 0.333 nan 8.230 nan 0.000 0.433 113 A N -0.684 122.161 122.820 0.043 0.000 1.944 113 A HA -0.176 4.144 4.320 -0.000 0.000 0.222 113 A C 1.241 178.846 177.584 0.035 0.000 1.237 113 A CA 2.142 54.204 52.037 0.042 0.000 0.668 113 A CB -1.182 17.837 19.000 0.032 0.000 0.830 113 A HN 1.082 nan 8.150 nan 0.000 0.471 114 G N -2.471 106.346 108.800 0.027 0.000 2.881 114 G HA2 0.497 4.457 3.960 -0.000 0.000 0.597 114 G HA3 0.497 4.457 3.960 -0.000 0.000 0.597 114 G C -0.520 174.390 174.900 0.017 0.000 1.188 114 G CA -0.207 44.906 45.100 0.022 0.000 1.218 114 G HN 2.156 nan 8.290 nan 0.000 0.544 115 V N -2.551 117.372 119.914 0.015 0.000 3.278 115 V HA 0.924 5.044 4.120 -0.000 0.000 0.276 115 V C -0.050 176.050 176.094 0.010 0.000 1.848 115 V CA 0.183 62.490 62.300 0.012 0.000 0.998 115 V CB 1.190 33.020 31.823 0.011 0.000 1.233 115 V HN 2.274 nan 8.190 nan 0.000 0.482 116 T N 1.354 115.913 114.554 0.008 0.000 5.189 116 T HA 0.252 4.602 4.350 -0.000 0.000 0.158 116 T C -1.186 173.518 174.700 0.006 0.000 0.704 116 T CA 0.548 62.651 62.100 0.007 0.000 0.679 116 T CB -1.162 67.710 68.868 0.007 0.000 0.712 116 T HN 1.566 nan 8.240 nan 0.000 0.321 117 D N 1.640 122.044 120.400 0.006 0.000 4.099 117 D HA 0.224 4.864 4.640 -0.000 0.000 0.262 117 D C -0.012 176.292 176.300 0.006 0.000 1.445 117 D CA -0.240 53.764 54.000 0.006 0.000 0.779 117 D CB -0.412 40.392 40.800 0.007 0.000 1.348 117 D HN 0.525 nan 8.370 nan 0.000 0.803 118 I N -0.357 120.216 120.570 0.004 0.000 3.095 118 I HA 0.553 4.723 4.170 -0.000 0.000 0.310 118 I C -0.920 175.197 176.117 0.000 0.000 1.196 118 I CA -1.403 59.898 61.300 0.003 0.000 0.985 118 I CB 2.454 40.455 38.000 0.002 0.000 1.250 118 I HN -0.092 nan 8.210 nan 0.000 0.446 119 L N 0.852 122.074 121.223 -0.001 0.000 2.385 119 L HA 0.836 5.176 4.340 -0.000 0.000 0.273 119 L C -0.555 176.311 176.870 -0.006 0.000 0.990 119 L CA -0.466 54.372 54.840 -0.003 0.000 0.821 119 L CB 1.905 43.963 42.059 -0.001 0.000 1.279 119 L HN 0.463 nan 8.230 nan 0.000 0.412 120 T N 1.196 115.745 114.554 -0.008 0.000 2.916 120 T HA 0.589 4.939 4.350 -0.000 0.000 0.305 120 T C -1.201 173.493 174.700 -0.010 0.000 1.119 120 T CA -0.593 61.500 62.100 -0.011 0.000 1.008 120 T CB 1.825 70.684 68.868 -0.015 0.000 1.129 120 T HN 0.440 nan 8.240 nan 0.000 0.480 121 K N 2.796 123.190 120.400 -0.010 0.000 2.513 121 K HA 0.455 4.775 4.320 -0.000 0.000 0.251 121 K C -1.326 175.268 176.600 -0.010 0.000 0.939 121 K CA -0.677 55.605 56.287 -0.009 0.000 0.793 121 K CB 2.006 34.502 32.500 -0.006 0.000 1.241 121 K HN 0.593 nan 8.250 nan 0.000 0.431 122 E N 2.671 122.864 120.200 -0.012 0.000 2.174 122 E HA 0.390 4.740 4.350 -0.000 0.000 0.282 122 E C -0.489 176.109 176.600 -0.004 0.000 0.992 122 E CA -0.510 55.883 56.400 -0.011 0.000 0.803 122 E CB 1.159 30.847 29.700 -0.020 0.000 1.090 122 E HN 0.128 nan 8.360 nan 0.000 0.396 123 L N 3.131 124.356 121.223 0.002 0.000 2.343 123 L HA 0.736 5.076 4.340 -0.000 0.000 0.278 123 L C 0.642 177.521 176.870 0.014 0.000 0.996 123 L CA 0.100 54.944 54.840 0.007 0.000 0.831 123 L CB 0.486 42.549 42.059 0.007 0.000 1.232 123 L HN 0.806 nan 8.230 nan 0.000 0.413 124 G N 2.504 111.312 108.800 0.013 0.000 2.342 124 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 124 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 124 G C -0.217 174.694 174.900 0.018 0.000 1.243 124 G CA -0.213 44.900 45.100 0.020 0.000 1.083 124 G HN 0.565 nan 8.290 nan 0.000 0.500 125 S N 0.273 115.990 115.700 0.028 0.000 3.007 125 S HA 0.053 4.523 4.470 -0.000 0.000 0.312 125 S C 1.217 175.821 174.600 0.006 0.000 1.068 125 S CA 0.694 58.907 58.200 0.023 0.000 1.597 125 S CB -0.594 62.631 63.200 0.042 0.000 1.495 125 S HN 0.656 nan 8.310 nan 0.000 0.612 126 R N 3.811 124.309 120.500 -0.003 0.000 4.886 126 R HA 0.032 4.372 4.340 -0.000 0.000 0.181 126 R C 0.136 176.422 176.300 -0.023 0.000 1.989 126 R CA -0.087 56.004 56.100 -0.016 0.000 1.623 126 R CB -0.567 29.725 30.300 -0.013 0.000 1.383 126 R HN 0.578 nan 8.270 nan 0.000 0.847 127 N N 1.555 120.238 118.700 -0.028 0.000 2.457 127 N HA 0.111 4.851 4.740 -0.000 0.000 0.250 127 N C -2.107 173.363 175.510 -0.067 0.000 0.982 127 N CA -2.041 50.988 53.050 -0.035 0.000 0.941 127 N CB 1.635 40.111 38.487 -0.018 0.000 1.120 127 N HN -0.013 nan 8.380 nan 0.000 0.505 128 P HA -0.323 nan 4.420 nan 0.000 0.220 128 P C 1.595 178.815 177.300 -0.133 0.000 0.849 128 P CA 1.850 64.900 63.100 -0.083 0.000 1.048 128 P CB 0.232 31.893 31.700 -0.064 0.000 0.727 129 I N -1.451 119.031 120.570 -0.147 0.000 2.034 129 I HA -0.307 3.863 4.170 -0.000 0.000 0.228 129 I C 2.421 178.346 176.117 -0.321 0.000 1.041 129 I CA 2.090 63.242 61.300 -0.247 0.000 1.321 129 I CB -1.298 36.563 38.000 -0.232 0.000 1.062 129 I HN 0.153 nan 8.210 nan 0.000 0.389 130 N N 1.498 120.062 118.700 -0.227 0.000 2.122 130 N HA -0.271 4.469 4.740 -0.000 0.000 0.199 130 N C 1.781 176.992 175.510 -0.498 0.000 1.007 130 N CA 2.054 54.991 53.050 -0.189 0.000 0.892 130 N CB -0.285 38.255 38.487 0.087 0.000 1.050 130 N HN 0.275 nan 8.380 nan 0.000 0.468 131 I N 1.401 121.796 120.570 -0.291 0.000 2.252 131 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 131 I C 2.436 178.360 176.117 -0.321 0.000 1.102 131 I CA 1.064 62.196 61.300 -0.279 0.000 1.385 131 I CB -1.536 36.387 38.000 -0.130 0.000 1.064 131 I HN 0.185 nan 8.210 nan 0.000 0.414 132 A N -0.033 122.625 122.820 -0.271 0.000 1.927 132 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 132 A C 2.386 179.860 177.584 -0.183 0.000 1.185 132 A CA 1.769 53.684 52.037 -0.204 0.000 0.639 132 A CB -1.247 17.626 19.000 -0.211 0.000 0.820 132 A HN 0.527 nan 8.150 nan 0.000 0.451 133 Y N -0.720 119.245 120.300 -0.558 0.000 2.242 133 Y HA -0.144 4.406 4.550 -0.000 0.000 0.291 133 Y C 3.007 178.451 175.900 -0.759 0.000 1.137 133 Y CA 0.280 57.994 58.100 -0.642 0.000 1.181 133 Y CB -0.203 37.873 38.460 -0.641 0.000 0.989 133 Y HN 0.439 nan 8.280 nan 0.000 0.527 134 A N 0.570 122.724 122.820 -1.109 0.000 1.884 134 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 134 A C 2.157 179.661 177.584 -0.134 0.000 1.197 134 A CA 2.662 54.449 52.037 -0.417 0.000 0.637 134 A CB -1.400 17.463 19.000 -0.228 0.000 0.827 134 A HN 0.476 nan 8.150 nan 0.000 0.450 135 T N 0.494 114.956 114.554 -0.153 0.000 2.516 135 T HA -0.315 4.035 4.350 -0.000 0.000 0.261 135 T C 1.909 176.584 174.700 -0.042 0.000 1.130 135 T CA 1.979 64.035 62.100 -0.072 0.000 1.193 135 T CB -0.539 68.292 68.868 -0.062 0.000 0.864 135 T HN 0.360 nan 8.240 nan 0.000 0.410 136 M N 1.012 120.597 119.600 -0.025 0.000 2.345 136 M HA -0.275 4.205 4.480 -0.000 0.000 0.253 136 M C 2.425 178.702 176.300 -0.039 0.000 1.068 136 M CA 2.295 57.581 55.300 -0.022 0.000 1.069 136 M CB -1.348 31.225 32.600 -0.046 0.000 1.292 136 M HN 0.363 nan 8.290 nan 0.000 0.430 137 E N 0.156 120.336 120.200 -0.033 0.000 2.033 137 E HA -0.145 4.205 4.350 -0.000 0.000 0.199 137 E C 1.909 178.509 176.600 0.000 0.000 1.011 137 E CA 2.370 58.771 56.400 0.002 0.000 0.815 137 E CB -0.524 29.231 29.700 0.091 0.000 0.755 137 E HN 0.433 nan 8.360 nan 0.000 0.451 138 A N 0.944 123.765 122.820 0.002 0.000 1.892 138 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 138 A C 2.474 180.037 177.584 -0.035 0.000 1.188 138 A CA 1.749 53.774 52.037 -0.020 0.000 0.631 138 A CB -1.049 17.936 19.000 -0.024 0.000 0.822 138 A HN 0.405 nan 8.150 nan 0.000 0.447 139 L N -1.162 120.045 121.223 -0.026 0.000 1.951 139 L HA -0.313 4.027 4.340 -0.000 0.000 0.222 139 L C 2.803 179.663 176.870 -0.017 0.000 1.078 139 L CA 2.309 57.137 54.840 -0.020 0.000 0.778 139 L CB -0.484 41.570 42.059 -0.009 0.000 0.893 139 L HN 0.554 nan 8.230 nan 0.000 0.436 140 R N -0.283 120.209 120.500 -0.012 0.000 2.159 140 R HA -0.253 4.087 4.340 -0.000 0.000 0.249 140 R C 1.197 177.497 176.300 -0.001 0.000 1.136 140 R CA 1.604 57.701 56.100 -0.005 0.000 0.951 140 R CB -0.213 30.080 30.300 -0.011 0.000 0.876 140 R HN 0.321 nan 8.270 nan 0.000 0.440 141 Q N -0.554 119.239 119.800 -0.011 0.000 2.793 141 Q HA 0.250 4.590 4.340 -0.000 0.000 0.220 141 Q C -0.368 175.630 176.000 -0.004 0.000 1.123 141 Q CA 1.073 56.873 55.803 -0.006 0.000 1.073 141 Q CB 0.170 28.893 28.738 -0.025 0.000 1.315 141 Q HN 0.280 nan 8.270 nan 0.000 0.619 142 L N -0.227 121.025 121.223 0.047 0.000 1.096 142 L HA -0.194 4.146 4.340 -0.000 0.000 0.399 142 L C -1.107 175.868 176.870 0.174 0.000 1.003 142 L CA 0.121 55.070 54.840 0.181 0.000 1.217 142 L CB -0.734 41.312 42.059 -0.022 0.000 0.817 142 L HN 0.686 nan 8.230 nan 0.000 0.447 143 R N 1.005 121.622 120.500 0.195 0.000 2.522 143 R HA 0.515 4.854 4.340 -0.000 0.000 0.273 143 R C -0.530 175.799 176.300 0.049 0.000 1.133 143 R CA -0.662 55.494 56.100 0.092 0.000 0.969 143 R CB 0.959 31.294 30.300 0.058 0.000 1.235 143 R HN 0.569 nan 8.270 nan 0.000 0.433 144 T N 2.033 116.607 114.554 0.035 0.000 2.622 144 T HA -0.222 4.128 4.350 -0.000 0.000 0.250 144 T C 1.477 176.152 174.700 -0.041 0.000 0.999 144 T CA 0.999 63.099 62.100 0.000 0.000 1.179 144 T CB 0.578 69.448 68.868 0.004 0.000 1.043 144 T HN 0.669 nan 8.240 nan 0.000 0.438 145 K N 1.810 122.176 120.400 -0.057 0.000 2.173 145 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 145 K C 2.384 178.956 176.600 -0.047 0.000 1.046 145 K CA 1.540 57.783 56.287 -0.072 0.000 0.929 145 K CB -0.510 31.959 32.500 -0.050 0.000 0.720 145 K HN 0.701 nan 8.250 nan 0.000 0.453 146 A N 1.808 124.611 122.820 -0.028 0.000 1.848 146 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 146 A C 1.835 179.409 177.584 -0.018 0.000 1.220 146 A CA 2.250 54.278 52.037 -0.017 0.000 0.645 146 A CB -1.056 17.939 19.000 -0.007 0.000 0.842 146 A HN 0.446 nan 8.150 nan 0.000 0.451 147 D N -0.437 119.955 120.400 -0.014 0.000 2.190 147 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 147 D C 2.108 178.397 176.300 -0.019 0.000 0.992 147 D CA 1.613 55.607 54.000 -0.010 0.000 0.854 147 D CB -0.398 40.403 40.800 0.002 0.000 0.936 147 D HN 0.233 nan 8.370 nan 0.000 0.462 148 V N 1.965 121.855 119.914 -0.040 0.000 2.220 148 V HA -0.283 3.837 4.120 -0.000 0.000 0.250 148 V C 2.506 178.582 176.094 -0.029 0.000 1.056 148 V CA 1.817 64.088 62.300 -0.048 0.000 1.016 148 V CB -0.549 31.231 31.823 -0.072 0.000 0.639 148 V HN 0.170 nan 8.190 nan 0.000 0.446 149 E N -0.287 119.896 120.200 -0.027 0.000 2.048 149 E HA -0.272 4.078 4.350 -0.000 0.000 0.202 149 E C 2.362 178.954 176.600 -0.012 0.000 1.021 149 E CA 1.321 57.710 56.400 -0.018 0.000 0.825 149 E CB -0.459 29.231 29.700 -0.016 0.000 0.756 149 E HN 0.317 nan 8.360 nan 0.000 0.454 150 R N 0.293 120.787 120.500 -0.010 0.000 2.271 150 R HA -0.226 4.114 4.340 -0.000 0.000 0.235 150 R C 2.330 178.627 176.300 -0.004 0.000 1.112 150 R CA 1.556 57.653 56.100 -0.005 0.000 0.886 150 R CB -1.224 29.074 30.300 -0.002 0.000 0.934 150 R HN 0.247 nan 8.270 nan 0.000 0.420 151 L N 0.537 121.758 121.223 -0.004 0.000 2.179 151 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 151 L C 2.565 179.433 176.870 -0.004 0.000 1.096 151 L CA 1.009 55.848 54.840 -0.002 0.000 0.779 151 L CB -0.834 41.226 42.059 0.001 0.000 0.922 151 L HN 0.238 nan 8.230 nan 0.000 0.443 152 R N 0.738 121.234 120.500 -0.007 0.000 2.115 152 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 152 R C 2.038 178.335 176.300 -0.006 0.000 1.133 152 R CA 1.427 57.523 56.100 -0.007 0.000 0.935 152 R CB -0.471 29.822 30.300 -0.012 0.000 0.853 152 R HN 0.350 nan 8.270 nan 0.000 0.433 153 K N -0.826 119.571 120.400 -0.006 0.000 2.006 153 K HA -0.166 4.154 4.320 -0.000 0.000 0.231 153 K C 0.784 177.382 176.600 -0.003 0.000 0.989 153 K CA 1.929 58.214 56.287 -0.004 0.000 1.076 153 K CB -0.331 32.166 32.500 -0.004 0.000 0.715 153 K HN 0.396 nan 8.250 nan 0.000 0.490 154 G N 0.000 108.799 108.800 -0.002 0.000 5.446 154 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 154 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925