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 3fij_1_D DATA FIRST_RESID 3 DATA SEQUENCE LKPVIGITGX XXXXXXXXXX XXXXXXXQQR YVDAIQKVGG FPIALPIDDP DATA SEQUENCE STAVQAISLV DGLLLTGGQD ITPQLYLEEP SQEIGAYFPP RDSYEIALVR DATA SEQUENCE AALDAGKPIF AICRGXQLVN VALGGTLYQD ISQVETKALQ HLQRVDEQLG DATA SEQUENCE SHTIDIEPTS ELAKHHPNKK LVNSLHHQFI KKLAPSFKVT ARTADGXIEA DATA SEQUENCE VEGDNLPSWY LGVQWHPELX FQTDPESEQL FQALVDESKK T 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.855 176.870 -0.025 0.000 1.165 3 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 3 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 4 K N 5.414 125.805 120.400 -0.015 0.000 2.527 4 K HA 0.190 3.978 4.320 -0.886 0.000 0.278 4 K C -2.309 174.319 176.600 0.047 0.000 0.981 4 K CA -1.047 55.257 56.287 0.028 0.000 1.009 4 K CB -0.165 32.385 32.500 0.082 0.000 0.895 4 K HN 0.384 nan 8.250 nan 0.000 0.493 5 P HA 0.041 nan 4.420 nan 0.000 0.275 5 P C -0.468 176.898 177.300 0.110 0.000 1.227 5 P CA -0.372 62.759 63.100 0.052 0.000 0.781 5 P CB 0.756 32.467 31.700 0.017 0.000 0.906 6 V N 4.788 124.776 119.914 0.123 0.000 2.488 6 V HA 0.145 3.734 4.120 -0.886 0.000 0.277 6 V C 0.705 176.859 176.094 0.099 0.000 1.046 6 V CA -0.123 62.282 62.300 0.175 0.000 0.986 6 V CB 0.389 32.325 31.823 0.188 0.000 0.989 6 V HN 0.390 nan 8.190 nan 0.000 0.475 7 I N 4.519 125.134 120.570 0.074 0.000 2.355 7 I HA 0.394 4.032 4.170 -0.886 0.000 0.288 7 I C 0.830 176.963 176.117 0.027 0.000 0.999 7 I CA -0.036 61.295 61.300 0.051 0.000 1.163 7 I CB 1.349 39.382 38.000 0.056 0.000 1.316 7 I HN 0.685 nan 8.210 nan 0.000 0.454 8 G N 7.494 116.315 108.800 0.036 0.000 2.349 8 G HA2 0.522 3.950 3.960 -0.886 0.000 0.281 8 G HA3 0.522 3.950 3.960 -0.886 0.000 0.281 8 G C -0.201 174.707 174.900 0.012 0.000 1.182 8 G CA -0.334 44.780 45.100 0.023 0.000 0.899 8 G HN 0.538 nan 8.290 nan 0.000 0.455 9 I N 1.972 122.538 120.570 -0.006 0.000 2.312 9 I HA 0.133 3.771 4.170 -0.886 0.000 0.290 9 I C 0.854 176.949 176.117 -0.037 0.000 1.008 9 I CA -0.490 60.791 61.300 -0.032 0.000 1.226 9 I CB 1.770 39.751 38.000 -0.032 0.000 1.371 9 I HN 0.325 nan 8.210 nan 0.000 0.468 10 T N 5.404 119.920 114.554 -0.063 0.000 2.888 10 T HA 0.220 4.038 4.350 -0.886 0.000 0.301 10 T C 0.729 175.407 174.700 -0.037 0.000 1.001 10 T CA -0.168 61.916 62.100 -0.027 0.000 1.147 10 T CB 0.339 69.181 68.868 -0.044 0.000 0.931 10 T HN 0.795 nan 8.240 nan 0.000 0.541 31 Q N 0.844 120.724 119.800 0.133 0.000 2.173 31 Q HA -0.118 3.690 4.340 -0.886 0.000 0.208 31 Q C 1.244 177.280 176.000 0.061 0.000 0.989 31 Q CA 2.104 57.955 55.803 0.079 0.000 0.872 31 Q CB 0.076 28.841 28.738 0.045 0.000 0.909 31 Q HN 0.204 nan 8.270 nan 0.000 0.420 32 R N -0.782 119.727 120.500 0.015 0.000 2.237 32 R HA -0.110 3.699 4.340 -0.886 0.000 0.219 32 R C 1.812 178.041 176.300 -0.118 0.000 1.080 32 R CA 1.092 57.173 56.100 -0.032 0.000 0.995 32 R CB -0.572 29.665 30.300 -0.105 0.000 0.875 32 R HN 0.502 nan 8.270 nan 0.000 0.462 33 Y N -0.018 120.295 120.300 0.021 0.000 2.314 33 Y HA -0.117 4.476 4.550 0.072 0.000 0.294 33 Y C 2.444 178.278 175.900 -0.110 0.000 1.119 33 Y CA 0.913 58.993 58.100 -0.033 0.000 1.179 33 Y CB -0.298 38.190 38.460 0.046 0.000 1.025 33 Y HN -0.099 nan 8.280 nan 0.000 0.541 34 V N -1.445 118.517 119.914 0.081 0.000 2.548 34 V HA -0.159 3.430 4.120 -0.886 0.000 0.249 34 V C 1.572 177.622 176.094 -0.072 0.000 1.055 34 V CA 2.068 64.362 62.300 -0.011 0.000 1.065 34 V CB -0.348 31.466 31.823 -0.014 0.000 0.681 34 V HN 0.202 nan 8.190 nan 0.000 0.462 35 D N 1.579 121.949 120.400 -0.050 0.000 2.097 35 D HA -0.100 4.008 4.640 -0.886 0.000 0.195 35 D C 2.380 178.533 176.300 -0.245 0.000 0.989 35 D CA 2.056 56.044 54.000 -0.020 0.000 0.827 35 D CB -0.473 40.426 40.800 0.164 0.000 0.966 35 D HN 0.605 nan 8.370 nan 0.000 0.456 36 A N 1.353 123.775 122.820 -0.663 0.000 1.883 36 A HA -0.173 3.615 4.320 -0.886 0.000 0.217 36 A C 2.230 179.353 177.584 -0.768 0.000 1.186 36 A CA 1.049 52.187 52.037 -1.498 0.000 0.624 36 A CB -0.575 17.093 19.000 -2.221 0.000 0.822 36 A HN 0.131 nan 8.150 nan 0.000 0.444 37 I N -0.226 120.098 120.570 -0.410 0.000 2.315 37 I HA -0.233 3.405 4.170 -0.886 0.000 0.248 37 I C 2.566 178.615 176.117 -0.114 0.000 1.117 37 I CA 1.539 62.745 61.300 -0.156 0.000 1.404 37 I CB -1.527 36.447 38.000 -0.044 0.000 1.071 37 I HN 0.488 nan 8.210 nan 0.000 0.419 38 Q N 0.305 120.037 119.800 -0.113 0.000 2.119 38 Q HA -0.229 3.579 4.340 -0.886 0.000 0.201 38 Q C 2.143 178.119 176.000 -0.040 0.000 0.972 38 Q CA 1.350 57.126 55.803 -0.045 0.000 0.847 38 Q CB -0.086 28.639 28.738 -0.022 0.000 0.903 38 Q HN 0.196 nan 8.270 nan 0.000 0.433 39 K N 0.373 120.721 120.400 -0.085 0.000 2.147 39 K HA -0.099 3.689 4.320 -0.886 0.000 0.205 39 K C 1.351 177.929 176.600 -0.036 0.000 1.049 39 K CA 1.040 57.305 56.287 -0.036 0.000 0.936 39 K CB -0.029 32.456 32.500 -0.025 0.000 0.722 39 K HN 0.014 nan 8.250 nan 0.000 0.446 40 V N -0.579 119.289 119.914 -0.077 0.000 3.647 40 V HA 0.227 3.815 4.120 -0.886 0.000 0.279 40 V C 1.091 177.176 176.094 -0.014 0.000 1.314 40 V CA 0.675 62.952 62.300 -0.037 0.000 1.125 40 V CB 0.120 31.918 31.823 -0.042 0.000 0.907 40 V HN 0.615 nan 8.190 nan 0.000 0.434 41 G N -0.187 108.610 108.800 -0.004 0.000 2.159 41 G HA2 -0.143 3.286 3.960 -0.886 0.000 0.227 41 G HA3 -0.143 3.286 3.960 -0.886 0.000 0.227 41 G C 0.476 175.397 174.900 0.035 0.000 0.986 41 G CA -0.165 44.944 45.100 0.016 0.000 0.651 41 G HN 0.893 nan 8.290 nan 0.000 0.523 42 G N -0.631 108.189 108.800 0.034 0.000 2.462 42 G HA2 0.620 4.048 3.960 -0.886 0.000 0.319 42 G HA3 0.620 4.048 3.960 -0.886 0.000 0.319 42 G C -0.648 174.326 174.900 0.123 0.000 1.171 42 G CA -0.789 44.352 45.100 0.068 0.000 0.920 42 G HN 0.788 nan 8.290 nan 0.000 0.499 43 F N 3.635 123.586 119.950 0.001 0.000 2.313 43 F HA 0.465 4.470 4.527 -0.870 0.000 0.369 43 F C -1.899 173.911 175.800 0.016 0.000 1.109 43 F CA -3.127 54.877 58.000 0.007 0.000 1.132 43 F CB 1.571 40.575 39.000 0.006 0.000 1.291 43 F HN 0.168 nan 8.300 nan 0.000 0.496 44 P HA 0.227 nan 4.420 nan 0.000 0.275 44 P C -0.937 176.035 177.300 -0.545 0.000 1.228 44 P CA -0.170 62.721 63.100 -0.349 0.000 0.786 44 P CB 1.958 33.538 31.700 -0.201 0.000 0.927 45 I N 1.172 121.584 120.570 -0.263 0.000 2.569 45 I HA 0.359 3.997 4.170 -0.886 0.000 0.290 45 I C -0.050 176.023 176.117 -0.074 0.000 1.088 45 I CA -1.163 60.033 61.300 -0.174 0.000 1.047 45 I CB 1.783 39.753 38.000 -0.050 0.000 1.237 45 I HN 0.363 nan 8.210 nan 0.000 0.421 46 A N 6.905 129.695 122.820 -0.049 0.000 2.289 46 A HA 0.681 4.469 4.320 -0.886 0.000 0.298 46 A C -0.796 176.800 177.584 0.021 0.000 1.208 46 A CA -0.407 51.622 52.037 -0.013 0.000 0.845 46 A CB 0.407 19.401 19.000 -0.010 0.000 1.125 46 A HN 0.476 nan 8.150 nan 0.000 0.517 47 L N 4.886 126.139 121.223 0.049 0.000 2.257 47 L HA 0.427 4.235 4.340 -0.886 0.000 0.290 47 L C -2.035 174.903 176.870 0.113 0.000 1.044 47 L CA -1.597 53.307 54.840 0.106 0.000 0.810 47 L CB 0.666 42.821 42.059 0.159 0.000 1.193 47 L HN 0.454 nan 8.230 nan 0.000 0.425 48 P HA 0.252 nan 4.420 nan 0.000 0.274 48 P C -0.101 177.143 177.300 -0.092 0.000 1.256 48 P CA -0.526 62.575 63.100 0.002 0.000 0.795 48 P CB 0.658 32.343 31.700 -0.025 0.000 1.038 49 I N 1.365 121.861 120.570 -0.123 0.000 2.618 49 I HA 0.096 3.735 4.170 -0.886 0.000 0.284 49 I C 0.799 176.580 176.117 -0.560 0.000 1.146 49 I CA 1.033 62.144 61.300 -0.315 0.000 1.425 49 I CB 0.058 38.032 38.000 -0.043 0.000 1.383 49 I HN 0.325 nan 8.210 nan 0.000 0.562 50 D N 4.159 123.847 120.400 -1.187 0.000 2.664 50 D HA 0.163 4.272 4.640 -0.886 0.000 0.292 50 D C -1.345 174.654 176.300 -0.501 0.000 1.214 50 D CA -0.587 52.981 54.000 -0.721 0.000 0.932 50 D CB 1.927 42.381 40.800 -0.577 0.000 1.420 50 D HN 0.434 nan 8.370 nan 0.000 0.471 51 D N 0.019 120.322 120.400 -0.162 0.000 2.424 51 D HA 0.147 4.256 4.640 -0.886 0.000 0.244 51 D C -1.599 174.804 176.300 0.171 0.000 1.134 51 D CA -1.036 52.963 54.000 -0.003 0.000 0.881 51 D CB 1.434 42.236 40.800 0.004 0.000 1.191 51 D HN -0.044 nan 8.370 nan 0.000 0.445 52 P HA -0.233 nan 4.420 nan 0.000 0.218 52 P C 1.074 178.453 177.300 0.131 0.000 1.150 52 P CA 1.532 64.751 63.100 0.198 0.000 0.841 52 P CB -0.016 31.739 31.700 0.092 0.000 0.784 53 S N -1.840 113.917 115.700 0.095 0.000 2.507 53 S HA -0.097 3.841 4.470 -0.886 0.000 0.235 53 S C 1.637 176.285 174.600 0.080 0.000 0.988 53 S CA 1.514 59.752 58.200 0.064 0.000 0.944 53 S CB -1.688 61.537 63.200 0.042 0.000 0.762 53 S HN 0.298 nan 8.310 nan 0.000 0.526 54 T N -2.060 112.577 114.554 0.138 0.000 3.107 54 T HA 0.523 4.341 4.350 -0.886 0.000 0.249 54 T C 1.770 176.570 174.700 0.166 0.000 1.096 54 T CA 0.356 62.544 62.100 0.147 0.000 1.012 54 T CB -0.124 68.840 68.868 0.160 0.000 0.977 54 T HN 0.445 nan 8.240 nan 0.000 0.527 55 A N 1.548 124.444 122.820 0.126 0.000 1.940 55 A HA 0.019 3.807 4.320 -0.886 0.000 0.219 55 A C 2.460 180.031 177.584 -0.021 0.000 1.176 55 A CA 1.620 53.636 52.037 -0.036 0.000 0.631 55 A CB -1.117 17.788 19.000 -0.159 0.000 0.814 55 A HN 0.423 nan 8.150 nan 0.000 0.446 56 V N -0.139 119.778 119.914 0.006 0.000 2.295 56 V HA -0.327 3.262 4.120 -0.886 0.000 0.246 56 V C 2.723 178.829 176.094 0.019 0.000 1.049 56 V CA 2.345 64.648 62.300 0.006 0.000 1.024 56 V CB -0.836 30.993 31.823 0.010 0.000 0.648 56 V HN 0.790 nan 8.190 nan 0.000 0.447 57 Q N -0.182 119.639 119.800 0.036 0.000 2.084 57 Q HA -0.213 3.595 4.340 -0.886 0.000 0.202 57 Q C 2.253 178.282 176.000 0.049 0.000 0.978 57 Q CA 1.943 57.772 55.803 0.042 0.000 0.844 57 Q CB -0.283 28.485 28.738 0.050 0.000 0.898 57 Q HN 0.635 nan 8.270 nan 0.000 0.426 58 A N 1.093 123.951 122.820 0.063 0.000 1.865 58 A HA -0.189 3.600 4.320 -0.886 0.000 0.217 58 A C 1.954 179.561 177.584 0.038 0.000 1.191 58 A CA 1.479 53.558 52.037 0.070 0.000 0.623 58 A CB -0.688 18.372 19.000 0.100 0.000 0.826 58 A HN 0.484 nan 8.150 nan 0.000 0.444 59 I N 1.232 121.809 120.570 0.012 0.000 2.454 59 I HA -0.171 3.468 4.170 -0.886 0.000 0.254 59 I C 2.668 178.797 176.117 0.021 0.000 1.156 59 I CA 1.919 63.224 61.300 0.008 0.000 1.433 59 I CB -1.354 36.641 38.000 -0.009 0.000 1.082 59 I HN 0.548 nan 8.210 nan 0.000 0.432 60 S N 0.453 116.168 115.700 0.024 0.000 2.474 60 S HA -0.090 3.848 4.470 -0.886 0.000 0.235 60 S C 1.782 176.402 174.600 0.033 0.000 0.997 60 S CA 0.500 58.715 58.200 0.025 0.000 0.949 60 S CB -0.343 62.871 63.200 0.023 0.000 0.766 60 S HN 0.289 nan 8.310 nan 0.000 0.517 61 L N 1.603 122.851 121.223 0.041 0.000 2.509 61 L HA 0.407 4.215 4.340 -0.886 0.000 0.222 61 L C 0.670 177.577 176.870 0.062 0.000 1.123 61 L CA 0.322 55.194 54.840 0.053 0.000 0.856 61 L CB 0.330 42.427 42.059 0.063 0.000 0.985 61 L HN 0.540 nan 8.230 nan 0.000 0.456 62 V N -5.541 114.404 119.914 0.053 0.000 3.113 62 V HA 0.543 4.132 4.120 -0.886 0.000 0.316 62 V C 0.162 176.283 176.094 0.044 0.000 1.125 62 V CA -0.711 61.624 62.300 0.057 0.000 1.026 62 V CB 1.933 33.789 31.823 0.055 0.000 1.080 62 V HN -0.050 nan 8.190 nan 0.000 0.444 63 D N 0.992 121.419 120.400 0.045 0.000 2.417 63 D HA 0.352 4.461 4.640 -0.886 0.000 0.207 63 D C 0.633 176.949 176.300 0.028 0.000 1.075 63 D CA 1.282 55.299 54.000 0.029 0.000 0.851 63 D CB 1.432 42.244 40.800 0.021 0.000 0.976 63 D HN 0.988 nan 8.370 nan 0.000 0.505 64 G N 0.590 109.415 108.800 0.041 0.000 2.704 64 G HA2 0.501 3.929 3.960 -0.886 0.000 0.293 64 G HA3 0.501 3.929 3.960 -0.886 0.000 0.293 64 G C -2.111 172.832 174.900 0.070 0.000 1.421 64 G CA -0.575 44.557 45.100 0.055 0.000 0.870 64 G HN 0.026 nan 8.290 nan 0.000 0.492 65 L N 0.878 122.159 121.223 0.097 0.000 2.356 65 L HA 0.835 4.643 4.340 -0.886 0.000 0.277 65 L C -1.359 175.582 176.870 0.118 0.000 0.996 65 L CA -0.976 53.913 54.840 0.083 0.000 0.822 65 L CB 1.830 43.925 42.059 0.061 0.000 1.256 65 L HN 0.520 nan 8.230 nan 0.000 0.413 66 L N 5.970 127.240 121.223 0.079 0.000 2.298 66 L HA 0.587 4.395 4.340 -0.886 0.000 0.284 66 L C -1.464 175.370 176.870 -0.060 0.000 1.013 66 L CA -0.159 54.719 54.840 0.063 0.000 0.824 66 L CB 1.290 43.420 42.059 0.118 0.000 1.221 66 L HN 0.587 nan 8.230 nan 0.000 0.418 67 L N 4.951 126.109 121.223 -0.109 0.000 2.275 67 L HA 0.544 4.353 4.340 -0.886 0.000 0.288 67 L C 0.566 177.267 176.870 -0.282 0.000 1.046 67 L CA -0.508 54.237 54.840 -0.159 0.000 0.805 67 L CB 1.621 43.618 42.059 -0.102 0.000 1.193 67 L HN 0.756 nan 8.230 nan 0.000 0.426 68 T N -0.128 114.215 114.554 -0.353 0.000 2.897 68 T HA 0.574 4.392 4.350 -0.886 0.000 0.278 68 T C 0.559 175.136 174.700 -0.204 0.000 0.981 68 T CA -0.482 61.307 62.100 -0.519 0.000 0.973 68 T CB 1.678 69.989 68.868 -0.929 0.000 1.092 68 T HN 0.571 nan 8.240 nan 0.000 0.543 69 G N -1.336 107.451 108.800 -0.020 0.000 2.653 69 G HA2 0.577 4.005 3.960 -0.886 0.000 0.265 69 G HA3 0.577 4.005 3.960 -0.886 0.000 0.265 69 G C 0.300 175.265 174.900 0.108 0.000 1.237 69 G CA -0.227 44.939 45.100 0.109 0.000 0.946 69 G HN 1.421 nan 8.290 nan 0.000 0.522 70 G N -1.791 107.089 108.800 0.133 0.000 2.398 70 G HA2 0.299 3.727 3.960 -0.886 0.000 0.251 70 G HA3 0.299 3.727 3.960 -0.886 0.000 0.251 70 G C -0.693 174.282 174.900 0.124 0.000 1.277 70 G CA -0.725 44.443 45.100 0.114 0.000 0.927 70 G HN 0.743 nan 8.290 nan 0.000 0.477 71 Q N 0.295 120.170 119.800 0.126 0.000 2.443 71 Q HA 0.307 4.115 4.340 -0.886 0.000 0.232 71 Q C -0.432 175.676 176.000 0.179 0.000 1.026 71 Q CA -0.365 55.532 55.803 0.157 0.000 0.924 71 Q CB 0.500 29.337 28.738 0.164 0.000 1.256 71 Q HN 0.475 nan 8.270 nan 0.000 0.519 72 D N 0.723 121.260 120.400 0.227 0.000 2.400 72 D HA 0.071 4.180 4.640 -0.886 0.000 0.238 72 D C -0.067 176.354 176.300 0.203 0.000 1.157 72 D CA 0.319 54.444 54.000 0.208 0.000 0.889 72 D CB 0.515 41.477 40.800 0.269 0.000 1.199 72 D HN 0.285 nan 8.370 nan 0.000 0.436 73 I N 0.830 121.479 120.570 0.131 0.000 2.575 73 I HA -0.026 3.612 4.170 -0.886 0.000 0.285 73 I C 0.988 177.118 176.117 0.022 0.000 1.085 73 I CA -0.088 61.277 61.300 0.109 0.000 1.403 73 I CB 0.476 38.526 38.000 0.083 0.000 1.409 73 I HN 0.082 nan 8.210 nan 0.000 0.557 74 T N 8.848 123.362 114.554 -0.066 0.000 2.778 74 T HA -0.004 3.815 4.350 -0.886 0.000 0.282 74 T C -1.220 173.262 174.700 -0.364 0.000 0.983 74 T CA -0.606 61.257 62.100 -0.396 0.000 1.193 74 T CB 0.223 68.995 68.868 -0.160 0.000 0.938 74 T HN 0.540 nan 8.240 nan 0.000 0.523 75 P HA -0.167 nan 4.420 nan 0.000 0.216 75 P C 1.240 178.082 177.300 -0.763 0.000 1.150 75 P CA 1.130 63.720 63.100 -0.850 0.000 0.837 75 P CB 0.301 31.616 31.700 -0.641 0.000 0.786 76 Q N -0.617 118.924 119.800 -0.432 0.000 2.234 76 Q HA -0.109 3.699 4.340 -0.886 0.000 0.206 76 Q C 2.067 177.944 176.000 -0.205 0.000 0.980 76 Q CA 1.089 56.729 55.803 -0.273 0.000 0.869 76 Q CB -1.057 27.585 28.738 -0.160 0.000 0.912 76 Q HN 0.188 nan 8.270 nan 0.000 0.436 77 L N -0.799 120.324 121.223 -0.168 0.000 2.275 77 L HA -0.134 3.674 4.340 -0.886 0.000 0.215 77 L C 1.077 177.976 176.870 0.049 0.000 1.119 77 L CA 1.352 56.171 54.840 -0.035 0.000 0.790 77 L CB -0.581 41.490 42.059 0.019 0.000 0.919 77 L HN 0.416 nan 8.230 nan 0.000 0.443 78 Y N -3.513 116.734 120.300 -0.087 0.000 2.751 78 Y HA 0.606 4.624 4.550 -0.887 0.000 0.289 78 Y C 0.475 176.332 175.900 -0.073 0.000 1.110 78 Y CA -1.068 56.984 58.100 -0.081 0.000 1.251 78 Y CB -0.390 38.016 38.460 -0.091 0.000 1.178 78 Y HN -0.116 nan 8.280 nan 0.000 0.540 79 L N 0.205 121.350 121.223 -0.130 0.000 3.717 79 L HA -0.287 3.521 4.340 -0.886 0.000 0.414 79 L C -0.541 176.217 176.870 -0.185 0.000 1.228 79 L CA 0.945 55.707 54.840 -0.130 0.000 0.918 79 L CB -1.835 40.194 42.059 -0.051 0.000 1.865 79 L HN 0.582 nan 8.230 nan 0.000 0.922 80 E N -0.094 119.893 120.200 -0.354 0.000 2.312 80 E HA 0.516 4.334 4.350 -0.886 0.000 0.267 80 E C -0.186 176.246 176.600 -0.281 0.000 0.894 80 E CA -0.987 55.225 56.400 -0.312 0.000 0.773 80 E CB 1.981 31.439 29.700 -0.404 0.000 1.241 80 E HN 0.052 nan 8.360 nan 0.000 0.432 81 E N 2.280 122.383 120.200 -0.162 0.000 2.318 81 E HA 0.254 4.072 4.350 -0.886 0.000 0.265 81 E C -2.228 174.317 176.600 -0.093 0.000 1.069 81 E CA -2.067 54.267 56.400 -0.109 0.000 0.893 81 E CB 0.643 30.312 29.700 -0.051 0.000 1.076 81 E HN 0.263 nan 8.360 nan 0.000 0.414 82 P HA -0.007 nan 4.420 nan 0.000 0.271 82 P C -0.248 177.086 177.300 0.057 0.000 1.233 82 P CA -0.005 63.112 63.100 0.029 0.000 0.764 82 P CB 0.484 32.276 31.700 0.152 0.000 0.825 83 S N 2.724 118.466 115.700 0.070 0.000 2.645 83 S HA 0.140 4.078 4.470 -0.886 0.000 0.266 83 S C 1.389 176.048 174.600 0.098 0.000 1.258 83 S CA -0.555 57.692 58.200 0.078 0.000 0.990 83 S CB 0.820 64.074 63.200 0.090 0.000 0.967 83 S HN 0.437 nan 8.310 nan 0.000 0.556 84 Q N 0.557 120.407 119.800 0.084 0.000 2.226 84 Q HA -0.103 3.705 4.340 -0.886 0.000 0.204 84 Q C 1.174 177.232 176.000 0.097 0.000 0.975 84 Q CA 1.343 57.194 55.803 0.080 0.000 0.866 84 Q CB -0.127 28.648 28.738 0.062 0.000 0.915 84 Q HN 0.814 nan 8.270 nan 0.000 0.440 85 E N 0.274 120.546 120.200 0.120 0.000 2.444 85 E HA 0.080 3.898 4.350 -0.886 0.000 0.191 85 E C 0.457 177.189 176.600 0.220 0.000 1.041 85 E CA -0.112 56.374 56.400 0.145 0.000 0.883 85 E CB -0.118 29.670 29.700 0.148 0.000 1.024 85 E HN 0.361 nan 8.360 nan 0.000 0.470 86 I N 1.025 121.729 120.570 0.224 0.000 2.720 86 I HA 0.269 3.907 4.170 -0.886 0.000 0.287 86 I C 0.691 176.982 176.117 0.289 0.000 1.090 86 I CA -0.128 61.358 61.300 0.309 0.000 1.384 86 I CB 1.010 39.171 38.000 0.268 0.000 1.420 86 I HN 0.057 nan 8.210 nan 0.000 0.575 87 G N 4.131 113.145 108.800 0.357 0.000 2.574 87 G HA2 0.593 4.021 3.960 -0.886 0.000 0.248 87 G HA3 0.593 4.021 3.960 -0.886 0.000 0.248 87 G C -0.695 174.334 174.900 0.216 0.000 1.422 87 G CA -0.267 44.958 45.100 0.207 0.000 1.051 87 G HN 0.863 nan 8.290 nan 0.000 0.560 88 A N -1.122 121.767 122.820 0.114 0.000 2.371 88 A HA 0.681 4.469 4.320 -0.886 0.000 0.257 88 A C -0.713 176.965 177.584 0.156 0.000 1.089 88 A CA -0.172 51.871 52.037 0.011 0.000 0.794 88 A CB -0.026 18.958 19.000 -0.028 0.000 1.029 88 A HN 1.112 nan 8.150 nan 0.000 0.488 89 Y N -2.114 118.261 120.300 0.126 0.000 2.644 89 Y HA 0.721 4.736 4.550 -0.891 0.000 0.338 89 Y C -1.143 174.908 175.900 0.251 0.000 1.119 89 Y CA -2.001 56.195 58.100 0.160 0.000 1.060 89 Y CB 1.461 40.000 38.460 0.132 0.000 1.294 89 Y HN 0.550 nan 8.280 nan 0.000 0.472 90 F N 2.875 122.965 119.950 0.234 0.000 2.902 90 F HA 0.440 4.432 4.527 -0.892 0.000 0.368 90 F C -2.295 173.598 175.800 0.154 0.000 1.202 90 F CA -2.361 55.719 58.000 0.134 0.000 1.109 90 F CB 2.141 41.184 39.000 0.071 0.000 1.418 90 F HN 0.271 nan 8.300 nan 0.000 0.527 91 P HA -0.171 nan 4.420 nan 0.000 0.216 91 P C -1.694 175.477 177.300 -0.215 0.000 1.154 91 P CA 1.818 64.873 63.100 -0.075 0.000 0.865 91 P CB -0.614 31.053 31.700 -0.055 0.000 0.789 92 P HA -0.151 nan 4.420 nan 0.000 0.216 92 P C 1.710 178.918 177.300 -0.153 0.000 1.150 92 P CA 1.404 64.247 63.100 -0.429 0.000 0.837 92 P CB -0.290 30.940 31.700 -0.783 0.000 0.786 93 R N -0.069 120.397 120.500 -0.057 0.000 2.066 93 R HA -0.114 3.695 4.340 -0.886 0.000 0.232 93 R C 1.628 178.003 176.300 0.126 0.000 1.131 93 R CA 1.645 57.838 56.100 0.155 0.000 0.955 93 R CB -0.879 29.589 30.300 0.279 0.000 0.851 93 R HN 0.166 nan 8.270 nan 0.000 0.432 94 D N -0.054 120.396 120.400 0.083 0.000 2.097 94 D HA -0.105 4.003 4.640 -0.886 0.000 0.195 94 D C 1.928 178.252 176.300 0.040 0.000 0.989 94 D CA 1.319 55.354 54.000 0.058 0.000 0.827 94 D CB -0.246 40.584 40.800 0.050 0.000 0.966 94 D HN 0.098 nan 8.370 nan 0.000 0.456 95 S N 0.144 115.862 115.700 0.030 0.000 2.359 95 S HA -0.225 3.714 4.470 -0.886 0.000 0.223 95 S C 1.903 176.551 174.600 0.079 0.000 1.039 95 S CA 1.029 59.249 58.200 0.033 0.000 1.042 95 S CB -0.550 62.658 63.200 0.013 0.000 0.915 95 S HN 0.320 nan 8.310 nan 0.000 0.439 96 Y N 2.253 122.536 120.300 -0.028 0.000 2.181 96 Y HA -0.120 3.892 4.550 -0.898 0.000 0.288 96 Y C 2.229 178.124 175.900 -0.009 0.000 1.146 96 Y CA 1.568 59.659 58.100 -0.015 0.000 1.164 96 Y CB -0.427 38.028 38.460 -0.008 0.000 0.982 96 Y HN 0.322 nan 8.280 nan 0.000 0.515 97 E N -0.203 119.986 120.200 -0.019 0.000 2.106 97 E HA -0.181 3.637 4.350 -0.886 0.000 0.192 97 E C 2.297 178.827 176.600 -0.118 0.000 0.984 97 E CA 1.359 57.692 56.400 -0.111 0.000 0.806 97 E CB -0.205 29.481 29.700 -0.023 0.000 0.750 97 E HN 0.524 nan 8.360 nan 0.000 0.458 98 I N 1.238 121.766 120.570 -0.070 0.000 2.226 98 I HA -0.270 3.368 4.170 -0.886 0.000 0.245 98 I C 2.587 178.652 176.117 -0.087 0.000 1.100 98 I CA 0.924 62.184 61.300 -0.067 0.000 1.374 98 I CB -0.292 37.685 38.000 -0.038 0.000 1.057 98 I HN 0.069 nan 8.210 nan 0.000 0.413 99 A N 0.932 123.691 122.820 -0.101 0.000 1.908 99 A HA -0.186 3.602 4.320 -0.886 0.000 0.218 99 A C 2.288 179.773 177.584 -0.165 0.000 1.181 99 A CA 1.458 53.427 52.037 -0.112 0.000 0.627 99 A CB -0.863 18.081 19.000 -0.093 0.000 0.818 99 A HN 0.375 nan 8.150 nan 0.000 0.445 100 L N -0.631 120.429 121.223 -0.272 0.000 1.994 100 L HA -0.188 3.621 4.340 -0.886 0.000 0.208 100 L C 2.559 179.351 176.870 -0.131 0.000 1.071 100 L CA 1.321 56.011 54.840 -0.251 0.000 0.745 100 L CB -0.735 41.126 42.059 -0.329 0.000 0.892 100 L HN 0.248 nan 8.230 nan 0.000 0.431 101 V N -0.029 119.818 119.914 -0.111 0.000 2.324 101 V HA -0.349 3.240 4.120 -0.886 0.000 0.250 101 V C 2.658 178.718 176.094 -0.056 0.000 1.060 101 V CA 1.972 64.229 62.300 -0.072 0.000 1.042 101 V CB -0.681 31.093 31.823 -0.080 0.000 0.650 101 V HN 0.430 nan 8.190 nan 0.000 0.450 102 R N -0.062 120.401 120.500 -0.061 0.000 2.066 102 R HA -0.061 3.747 4.340 -0.886 0.000 0.232 102 R C 2.445 178.724 176.300 -0.036 0.000 1.131 102 R CA 1.417 57.491 56.100 -0.044 0.000 0.955 102 R CB -0.645 29.630 30.300 -0.041 0.000 0.851 102 R HN 0.523 nan 8.270 nan 0.000 0.432 103 A N 1.205 123.997 122.820 -0.046 0.000 2.019 103 A HA -0.098 3.690 4.320 -0.886 0.000 0.219 103 A C 2.294 179.866 177.584 -0.020 0.000 1.164 103 A CA 1.639 53.657 52.037 -0.033 0.000 0.644 103 A CB -0.485 18.490 19.000 -0.043 0.000 0.805 103 A HN 0.415 nan 8.150 nan 0.000 0.449 104 A N -0.114 122.693 122.820 -0.021 0.000 1.854 104 A HA 0.022 3.811 4.320 -0.886 0.000 0.214 104 A C 2.109 179.701 177.584 0.014 0.000 1.192 104 A CA 1.339 53.377 52.037 0.003 0.000 0.611 104 A CB -0.626 18.381 19.000 0.012 0.000 0.832 104 A HN 0.444 nan 8.150 nan 0.000 0.442 105 L N -0.544 120.680 121.223 0.002 0.000 2.127 105 L HA -0.221 3.587 4.340 -0.886 0.000 0.211 105 L C 2.306 179.175 176.870 -0.001 0.000 1.089 105 L CA 1.774 56.614 54.840 0.000 0.000 0.757 105 L CB -0.545 41.502 42.059 -0.019 0.000 0.899 105 L HN 0.450 nan 8.230 nan 0.000 0.434 106 D N -0.100 120.296 120.400 -0.006 0.000 2.144 106 D HA -0.144 3.965 4.640 -0.886 0.000 0.200 106 D C 2.076 178.378 176.300 0.002 0.000 0.978 106 D CA 1.190 55.187 54.000 -0.005 0.000 0.833 106 D CB 0.164 40.959 40.800 -0.008 0.000 0.961 106 D HN 0.256 nan 8.370 nan 0.000 0.470 107 A N -0.867 121.957 122.820 0.007 0.000 2.169 107 A HA 0.378 4.166 4.320 -0.886 0.000 0.212 107 A C 1.954 179.550 177.584 0.020 0.000 1.153 107 A CA 1.157 53.201 52.037 0.012 0.000 0.756 107 A CB -0.500 18.508 19.000 0.014 0.000 0.813 107 A HN 0.418 nan 8.150 nan 0.000 0.471 108 G N -0.569 108.247 108.800 0.026 0.000 2.162 108 G HA2 -0.294 3.135 3.960 -0.886 0.000 0.260 108 G HA3 -0.294 3.135 3.960 -0.886 0.000 0.260 108 G C 0.218 175.155 174.900 0.061 0.000 0.976 108 G CA 0.640 45.764 45.100 0.040 0.000 0.655 108 G HN 0.604 nan 8.290 nan 0.000 0.533 109 K N 1.740 122.175 120.400 0.057 0.000 2.326 109 K HA 0.360 4.149 4.320 -0.886 0.000 0.275 109 K C -1.893 174.779 176.600 0.120 0.000 1.018 109 K CA -1.297 55.030 56.287 0.067 0.000 0.962 109 K CB 0.929 33.458 32.500 0.049 0.000 0.953 109 K HN 0.149 nan 8.250 nan 0.000 0.475 110 P HA 0.032 nan 4.420 nan 0.000 0.267 110 P C -0.648 176.837 177.300 0.308 0.000 1.200 110 P CA 0.449 63.711 63.100 0.271 0.000 0.772 110 P CB 0.568 32.325 31.700 0.095 0.000 0.855 111 I N 2.505 123.365 120.570 0.483 0.000 2.533 111 I HA 0.378 4.017 4.170 -0.886 0.000 0.290 111 I C -0.564 175.886 176.117 0.554 0.000 1.056 111 I CA -0.838 60.728 61.300 0.444 0.000 1.057 111 I CB 1.907 40.148 38.000 0.403 0.000 1.240 111 I HN 0.187 nan 8.210 nan 0.000 0.423 112 F N 5.751 125.821 119.950 0.200 0.000 2.493 112 F HA 0.832 4.849 4.527 -0.848 0.000 0.329 112 F C -0.633 175.157 175.800 -0.016 0.000 1.126 112 F CA -1.372 56.651 58.000 0.039 0.000 0.937 112 F CB 1.593 40.603 39.000 0.017 0.000 1.146 112 F HN 0.471 nan 8.300 nan 0.000 0.442 113 A N 7.239 129.948 122.820 -0.186 0.000 2.355 113 A HA 0.829 4.618 4.320 -0.886 0.000 0.317 113 A C -1.369 175.870 177.584 -0.575 0.000 1.094 113 A CA -0.593 51.273 52.037 -0.285 0.000 0.764 113 A CB 0.947 19.952 19.000 0.009 0.000 1.230 113 A HN 0.659 nan 8.150 nan 0.000 0.448 114 I N 2.116 122.371 120.570 -0.525 0.000 2.418 114 I HA 0.378 4.016 4.170 -0.886 0.000 0.287 114 I C 0.689 176.554 176.117 -0.420 0.000 1.008 114 I CA -0.358 60.610 61.300 -0.554 0.000 1.104 114 I CB 1.265 38.980 38.000 -0.474 0.000 1.264 114 I HN 1.113 nan 8.210 nan 0.000 0.438 115 C N 4.448 123.481 119.300 -0.445 0.000 0.178 115 C HA -0.333 3.596 4.460 -0.886 0.000 0.017 115 C C 2.843 177.698 174.990 -0.225 0.000 0.173 115 C CA 1.602 60.417 59.018 -0.338 0.000 0.499 115 C CB -1.236 26.294 27.740 -0.351 0.000 3.212 115 C HN 1.083 nan 8.230 nan 0.000 1.118 116 R N 1.647 122.073 120.500 -0.124 0.000 2.165 116 R HA -0.104 3.705 4.340 -0.886 0.000 0.254 116 R C 1.205 177.438 176.300 -0.112 0.000 1.153 116 R CA 2.527 58.579 56.100 -0.079 0.000 0.971 116 R CB -1.283 29.013 30.300 -0.006 0.000 0.878 116 R HN 1.149 nan 8.270 nan 0.000 0.449 120 L N 1.297 122.438 121.223 -0.137 0.000 2.027 120 L HA -0.068 3.741 4.340 -0.886 0.000 0.206 120 L C 2.041 178.821 176.870 -0.150 0.000 1.074 120 L CA 1.403 56.175 54.840 -0.113 0.000 0.745 120 L CB -0.195 41.821 42.059 -0.073 0.000 0.898 120 L HN 0.076 nan 8.230 nan 0.000 0.433 121 V N 0.563 120.372 119.914 -0.176 0.000 2.282 121 V HA -0.389 3.199 4.120 -0.886 0.000 0.249 121 V C 2.482 178.358 176.094 -0.364 0.000 1.057 121 V CA 2.369 64.514 62.300 -0.258 0.000 1.032 121 V CB -1.033 30.598 31.823 -0.320 0.000 0.645 121 V HN 0.668 nan 8.190 nan 0.000 0.447 122 N N -0.046 118.412 118.700 -0.403 0.000 2.149 122 N HA -0.166 4.042 4.740 -0.886 0.000 0.188 122 N C 1.750 177.083 175.510 -0.294 0.000 1.019 122 N CA 1.810 54.594 53.050 -0.444 0.000 0.857 122 N CB 0.024 38.293 38.487 -0.363 0.000 0.997 122 N HN 0.369 nan 8.380 nan 0.000 0.426 123 V N 1.373 121.149 119.914 -0.230 0.000 2.453 123 V HA -0.108 3.481 4.120 -0.886 0.000 0.247 123 V C 2.535 178.574 176.094 -0.092 0.000 1.048 123 V CA 1.532 63.742 62.300 -0.150 0.000 1.049 123 V CB -0.782 30.980 31.823 -0.102 0.000 0.672 123 V HN 0.369 nan 8.190 nan 0.000 0.457 124 A N -0.150 122.607 122.820 -0.106 0.000 1.948 124 A HA -0.149 3.639 4.320 -0.886 0.000 0.220 124 A C 1.712 179.264 177.584 -0.052 0.000 1.177 124 A CA 1.748 53.741 52.037 -0.073 0.000 0.636 124 A CB -0.387 18.561 19.000 -0.086 0.000 0.815 124 A HN 0.471 nan 8.150 nan 0.000 0.449 125 L N -1.145 120.040 121.223 -0.063 0.000 2.848 125 L HA 0.413 4.221 4.340 -0.886 0.000 0.240 125 L C 1.357 178.229 176.870 0.002 0.000 1.232 125 L CA 0.900 55.742 54.840 0.004 0.000 1.031 125 L CB 0.084 42.221 42.059 0.129 0.000 1.338 125 L HN 0.548 nan 8.230 nan 0.000 0.509 126 G N -1.650 107.134 108.800 -0.027 0.000 2.157 126 G HA2 -0.203 3.226 3.960 -0.886 0.000 0.239 126 G HA3 -0.203 3.226 3.960 -0.886 0.000 0.239 126 G C 0.625 175.502 174.900 -0.039 0.000 0.982 126 G CA -0.161 44.928 45.100 -0.019 0.000 0.650 126 G HN 0.644 nan 8.290 nan 0.000 0.527 127 G N -0.805 107.941 108.800 -0.090 0.000 2.537 127 G HA2 0.840 4.268 3.960 -0.886 0.000 0.297 127 G HA3 0.840 4.268 3.960 -0.886 0.000 0.297 127 G C 0.275 175.076 174.900 -0.165 0.000 1.310 127 G CA 0.773 45.798 45.100 -0.125 0.000 1.027 127 G HN 1.375 nan 8.290 nan 0.000 0.505 128 T N -2.642 111.780 114.554 -0.220 0.000 2.888 128 T HA 0.755 4.573 4.350 -0.886 0.000 0.288 128 T C -0.469 173.930 174.700 -0.502 0.000 1.063 128 T CA -0.829 61.064 62.100 -0.345 0.000 1.010 128 T CB 1.543 70.320 68.868 -0.152 0.000 1.214 128 T HN 0.400 nan 8.240 nan 0.000 0.533 129 L N -0.113 120.671 121.223 -0.732 0.000 2.350 129 L HA 0.535 4.344 4.340 -0.886 0.000 0.260 129 L C -1.219 175.534 176.870 -0.196 0.000 1.015 129 L CA -1.456 53.102 54.840 -0.471 0.000 0.821 129 L CB 1.907 43.612 42.059 -0.590 0.000 1.370 129 L HN 0.696 nan 8.230 nan 0.000 0.416 130 Y N 0.758 121.063 120.300 0.007 0.000 2.365 130 Y HA 0.119 4.136 4.550 -0.888 0.000 0.340 130 Y C 1.296 177.256 175.900 0.100 0.000 1.016 130 Y CA 0.035 58.189 58.100 0.089 0.000 1.196 130 Y CB 1.297 39.836 38.460 0.133 0.000 1.167 130 Y HN 0.580 nan 8.280 nan 0.000 0.509 131 Q N 1.300 121.257 119.800 0.262 0.000 2.291 131 Q HA -0.119 3.689 4.340 -0.886 0.000 0.205 131 Q C -0.278 175.795 176.000 0.122 0.000 0.970 131 Q CA 1.240 57.157 55.803 0.190 0.000 0.876 131 Q CB 0.267 29.118 28.738 0.189 0.000 0.935 131 Q HN 0.674 nan 8.270 nan 0.000 0.455 132 D N -2.172 118.344 120.400 0.195 0.000 2.663 132 D HA 0.093 4.202 4.640 -0.886 0.000 0.233 132 D C -0.195 176.266 176.300 0.268 0.000 1.240 132 D CA -0.499 53.631 54.000 0.217 0.000 0.774 132 D CB 0.902 41.877 40.800 0.293 0.000 1.443 132 D HN -0.072 nan 8.370 nan 0.000 0.441 133 I N 1.704 122.481 120.570 0.345 0.000 2.335 133 I HA -0.198 3.440 4.170 -0.886 0.000 0.251 133 I C 1.566 177.740 176.117 0.095 0.000 1.129 133 I CA 1.911 63.407 61.300 0.326 0.000 1.402 133 I CB 0.047 38.283 38.000 0.393 0.000 1.069 133 I HN 0.470 nan 8.210 nan 0.000 0.424 134 S N -0.322 115.449 115.700 0.118 0.000 2.507 134 S HA -0.156 3.782 4.470 -0.886 0.000 0.235 134 S C 1.627 176.250 174.600 0.039 0.000 0.988 134 S CA 0.667 58.906 58.200 0.065 0.000 0.944 134 S CB -0.304 62.946 63.200 0.083 0.000 0.762 134 S HN 0.654 nan 8.310 nan 0.000 0.526 135 Q N 0.500 120.333 119.800 0.054 0.000 2.392 135 Q HA 0.330 4.138 4.340 -0.886 0.000 0.203 135 Q C 0.546 176.536 176.000 -0.016 0.000 0.917 135 Q CA -0.023 55.826 55.803 0.077 0.000 0.939 135 Q CB 0.337 29.188 28.738 0.189 0.000 1.063 135 Q HN 0.512 nan 8.270 nan 0.000 0.516 136 V N 1.388 121.144 119.914 -0.265 0.000 2.715 136 V HA -0.066 3.522 4.120 -0.886 0.000 0.299 136 V C 0.725 176.683 176.094 -0.227 0.000 1.054 136 V CA 0.130 62.098 62.300 -0.553 0.000 1.077 136 V CB 1.364 32.711 31.823 -0.793 0.000 0.972 136 V HN 0.211 nan 8.190 nan 0.000 0.484 137 E N 2.818 122.931 120.200 -0.145 0.000 2.118 137 E HA -0.050 3.768 4.350 -0.886 0.000 0.195 137 E C 1.010 177.565 176.600 -0.076 0.000 0.992 137 E CA 1.504 57.869 56.400 -0.057 0.000 0.804 137 E CB -0.182 29.511 29.700 -0.012 0.000 0.741 137 E HN 0.795 nan 8.360 nan 0.000 0.458 138 T N -0.259 114.222 114.554 -0.122 0.000 2.925 138 T HA 0.212 4.030 4.350 -0.886 0.000 0.285 138 T C -0.629 174.004 174.700 -0.112 0.000 1.021 138 T CA -0.903 61.139 62.100 -0.098 0.000 1.042 138 T CB 0.858 69.670 68.868 -0.093 0.000 1.037 138 T HN -0.110 nan 8.240 nan 0.000 0.481 139 K N 3.090 123.449 120.400 -0.069 0.000 2.294 139 K HA 0.456 4.245 4.320 -0.886 0.000 0.288 139 K C 0.227 176.796 176.600 -0.052 0.000 1.072 139 K CA -0.532 55.723 56.287 -0.052 0.000 0.960 139 K CB -0.193 32.293 32.500 -0.023 0.000 1.043 139 K HN 0.665 nan 8.250 nan 0.000 0.455 140 A N 4.637 127.412 122.820 -0.075 0.000 2.327 140 A HA 0.261 4.050 4.320 -0.886 0.000 0.255 140 A C 0.231 177.857 177.584 0.069 0.000 1.099 140 A CA -0.518 51.496 52.037 -0.038 0.000 0.801 140 A CB 0.299 19.213 19.000 -0.145 0.000 1.062 140 A HN 0.801 nan 8.150 nan 0.000 0.496 141 L N -0.179 121.122 121.223 0.130 0.000 2.482 141 L HA 0.192 4.001 4.340 -0.886 0.000 0.242 141 L C 1.133 178.073 176.870 0.118 0.000 1.210 141 L CA -0.244 54.644 54.840 0.079 0.000 0.819 141 L CB 0.196 42.257 42.059 0.004 0.000 1.203 141 L HN 0.811 nan 8.230 nan 0.000 0.495 142 Q N -0.030 119.779 119.800 0.015 0.000 2.296 142 Q HA 0.033 3.841 4.340 -0.886 0.000 0.262 142 Q C -0.135 175.813 176.000 -0.088 0.000 0.981 142 Q CA 0.001 55.818 55.803 0.023 0.000 0.905 142 Q CB 0.494 29.232 28.738 0.000 0.000 1.186 142 Q HN 0.506 nan 8.270 nan 0.000 0.399 143 H N 3.682 122.788 119.070 0.060 0.000 3.058 143 H HA 0.164 4.186 4.556 -0.889 0.000 0.266 143 H C -0.493 174.723 175.328 -0.187 0.000 1.135 143 H CA 0.065 56.073 56.048 -0.068 0.000 1.174 143 H CB 0.951 30.508 29.762 -0.342 0.000 1.581 143 H HN 0.457 nan 8.280 nan 0.000 0.553 144 L N 3.793 125.010 121.223 -0.010 0.000 2.506 144 L HA 0.194 4.002 4.340 -0.886 0.000 0.247 144 L C 0.250 177.116 176.870 -0.006 0.000 1.141 144 L CA -0.530 54.309 54.840 -0.002 0.000 0.973 144 L CB 0.411 42.479 42.059 0.015 0.000 1.319 144 L HN 0.228 nan 8.230 nan 0.000 0.455 145 Q N 1.624 121.411 119.800 -0.022 0.000 2.386 145 Q HA 0.031 3.840 4.340 -0.886 0.000 0.282 145 Q C -0.059 175.924 176.000 -0.029 0.000 1.050 145 Q CA 0.123 55.903 55.803 -0.039 0.000 0.918 145 Q CB 1.004 29.700 28.738 -0.070 0.000 1.266 145 Q HN 0.545 nan 8.270 nan 0.000 0.423 146 R N 1.626 122.109 120.500 -0.029 0.000 2.334 146 R HA 0.186 3.994 4.340 -0.886 0.000 0.212 146 R C -0.050 176.232 176.300 -0.030 0.000 0.897 146 R CA -0.129 55.956 56.100 -0.025 0.000 1.056 146 R CB 0.668 30.957 30.300 -0.019 0.000 1.046 146 R HN 0.457 nan 8.270 nan 0.000 0.513 147 V N 1.865 121.757 119.914 -0.037 0.000 3.051 147 V HA -0.054 3.534 4.120 -0.886 0.000 0.306 147 V C 0.549 176.619 176.094 -0.041 0.000 1.083 147 V CA -0.610 61.666 62.300 -0.040 0.000 1.104 147 V CB 0.886 32.680 31.823 -0.049 0.000 1.027 147 V HN 0.155 nan 8.190 nan 0.000 0.483 148 D N 2.208 122.585 120.400 -0.039 0.000 2.581 148 D HA -0.083 4.026 4.640 -0.886 0.000 0.238 148 D C 1.377 177.652 176.300 -0.042 0.000 1.145 148 D CA 0.519 54.495 54.000 -0.039 0.000 0.866 148 D CB 0.653 41.430 40.800 -0.038 0.000 1.151 148 D HN 0.692 nan 8.370 nan 0.000 0.500 149 E N 2.738 122.912 120.200 -0.043 0.000 2.253 149 E HA -0.281 3.537 4.350 -0.886 0.000 0.202 149 E C 1.416 178.002 176.600 -0.024 0.000 1.014 149 E CA 1.088 57.463 56.400 -0.043 0.000 0.823 149 E CB 0.028 29.692 29.700 -0.060 0.000 0.736 149 E HN 0.683 nan 8.360 nan 0.000 0.478 150 Q N 0.031 119.812 119.800 -0.032 0.000 2.432 150 Q HA 0.085 3.893 4.340 -0.886 0.000 0.205 150 Q C 0.569 176.554 176.000 -0.024 0.000 0.945 150 Q CA 0.269 56.056 55.803 -0.026 0.000 0.924 150 Q CB 0.257 28.964 28.738 -0.052 0.000 1.016 150 Q HN 0.259 nan 8.270 nan 0.000 0.503 151 L N 0.490 121.691 121.223 -0.036 0.000 2.343 151 L HA 0.426 4.234 4.340 -0.886 0.000 0.275 151 L C 0.704 177.534 176.870 -0.067 0.000 1.056 151 L CA -0.929 53.883 54.840 -0.048 0.000 0.804 151 L CB 1.049 43.079 42.059 -0.049 0.000 1.203 151 L HN 0.016 nan 8.230 nan 0.000 0.440 152 G N 0.211 108.959 108.800 -0.088 0.000 2.606 152 G HA2 0.339 3.768 3.960 -0.886 0.000 0.252 152 G HA3 0.339 3.768 3.960 -0.886 0.000 0.252 152 G C 0.555 175.371 174.900 -0.139 0.000 1.206 152 G CA 0.288 45.305 45.100 -0.139 0.000 0.861 152 G HN 0.782 nan 8.290 nan 0.000 0.561 153 S N -1.319 114.259 115.700 -0.204 0.000 2.784 153 S HA 0.147 4.085 4.470 -0.886 0.000 0.266 153 S C 0.196 174.739 174.600 -0.094 0.000 1.079 153 S CA 0.300 58.404 58.200 -0.161 0.000 0.989 153 S CB 0.251 63.340 63.200 -0.185 0.000 0.926 153 S HN 1.056 nan 8.310 nan 0.000 0.497 154 H N 1.614 120.633 119.070 -0.085 0.000 2.667 154 H HA 0.734 4.758 4.556 -0.887 0.000 0.353 154 H C -0.400 174.875 175.328 -0.088 0.000 1.072 154 H CA -0.568 55.428 56.048 -0.086 0.000 1.214 154 H CB 0.638 30.330 29.762 -0.117 0.000 1.600 154 H HN 0.104 nan 8.280 nan 0.000 0.527 155 T N 2.342 116.957 114.554 0.102 0.000 2.907 155 T HA 0.469 4.287 4.350 -0.886 0.000 0.298 155 T C 0.404 175.102 174.700 -0.003 0.000 1.017 155 T CA -0.772 61.342 62.100 0.023 0.000 1.118 155 T CB -0.172 68.692 68.868 -0.006 0.000 0.948 155 T HN 0.730 nan 8.240 nan 0.000 0.531 156 I N 0.483 121.034 120.570 -0.031 0.000 2.441 156 I HA 0.581 4.219 4.170 -0.886 0.000 0.295 156 I C -0.693 175.422 176.117 -0.003 0.000 0.994 156 I CA -1.128 60.157 61.300 -0.024 0.000 1.144 156 I CB 1.785 39.763 38.000 -0.038 0.000 1.314 156 I HN 0.439 nan 8.210 nan 0.000 0.445 157 D N 6.881 127.292 120.400 0.017 0.000 2.256 157 D HA 0.535 4.643 4.640 -0.886 0.000 0.250 157 D C -0.317 176.012 176.300 0.049 0.000 1.093 157 D CA 0.169 54.184 54.000 0.026 0.000 0.882 157 D CB 2.590 43.403 40.800 0.023 0.000 1.185 157 D HN 0.459 nan 8.370 nan 0.000 0.437 158 I N 1.346 121.947 120.570 0.052 0.000 2.509 158 I HA 0.061 3.700 4.170 -0.886 0.000 0.293 158 I C 0.452 176.603 176.117 0.057 0.000 1.020 158 I CA -0.918 60.427 61.300 0.074 0.000 1.088 158 I CB 2.227 40.285 38.000 0.096 0.000 1.267 158 I HN 0.018 nan 8.210 nan 0.000 0.430 159 E N 7.864 128.099 120.200 0.057 0.000 2.292 159 E HA 0.064 3.882 4.350 -0.886 0.000 0.265 159 E C -1.583 175.037 176.600 0.033 0.000 1.093 159 E CA -1.694 54.730 56.400 0.040 0.000 0.922 159 E CB 0.957 30.679 29.700 0.037 0.000 1.001 159 E HN 0.301 nan 8.360 nan 0.000 0.444 160 P HA -0.107 nan 4.420 nan 0.000 0.223 160 P C 0.847 178.152 177.300 0.008 0.000 1.144 160 P CA 0.963 64.073 63.100 0.017 0.000 0.783 160 P CB 0.421 32.130 31.700 0.014 0.000 0.771 161 T N -0.591 113.968 114.554 0.008 0.000 3.067 161 T HA 0.029 3.847 4.350 -0.886 0.000 0.257 161 T C 1.134 175.832 174.700 -0.003 0.000 1.105 161 T CA 0.321 62.421 62.100 0.001 0.000 1.104 161 T CB -0.210 68.659 68.868 0.002 0.000 0.925 161 T HN 0.327 nan 8.240 nan 0.000 0.498 162 S N 0.970 116.671 115.700 0.002 0.000 2.624 162 S HA 0.245 4.183 4.470 -0.886 0.000 0.263 162 S C 1.166 175.757 174.600 -0.015 0.000 1.287 162 S CA -0.708 57.489 58.200 -0.005 0.000 0.990 162 S CB 0.983 64.190 63.200 0.012 0.000 0.950 162 S HN 0.032 nan 8.310 nan 0.000 0.561 163 E N -0.139 120.045 120.200 -0.027 0.000 2.077 163 E HA -0.106 3.713 4.350 -0.886 0.000 0.193 163 E C 1.805 178.427 176.600 0.036 0.000 0.989 163 E CA 0.813 57.208 56.400 -0.008 0.000 0.800 163 E CB -0.472 29.191 29.700 -0.063 0.000 0.746 163 E HN 0.669 nan 8.360 nan 0.000 0.452 164 L N 1.002 122.255 121.223 0.050 0.000 2.042 164 L HA -0.123 3.685 4.340 -0.886 0.000 0.210 164 L C 2.209 179.126 176.870 0.077 0.000 1.076 164 L CA 2.090 57.003 54.840 0.122 0.000 0.749 164 L CB -0.729 41.434 42.059 0.173 0.000 0.893 164 L HN 0.039 nan 8.230 nan 0.000 0.432 165 A N -0.723 122.120 122.820 0.037 0.000 2.032 165 A HA -0.270 3.519 4.320 -0.886 0.000 0.221 165 A C 2.241 179.786 177.584 -0.065 0.000 1.165 165 A CA 2.026 54.072 52.037 0.014 0.000 0.645 165 A CB -0.606 18.398 19.000 0.007 0.000 0.807 165 A HN 0.575 nan 8.150 nan 0.000 0.453 166 K N -1.370 118.909 120.400 -0.202 0.000 2.439 166 K HA -0.036 3.752 4.320 -0.886 0.000 0.197 166 K C 1.103 177.352 176.600 -0.586 0.000 1.041 166 K CA 1.091 57.132 56.287 -0.411 0.000 0.970 166 K CB -0.034 32.134 32.500 -0.553 0.000 0.773 166 K HN 0.681 nan 8.250 nan 0.000 0.479 167 H N -1.790 117.248 119.070 -0.053 0.000 3.091 167 H HA 0.187 4.214 4.556 -0.882 0.000 0.249 167 H C 0.059 175.337 175.328 -0.083 0.000 0.985 167 H CA 0.130 56.101 56.048 -0.128 0.000 1.177 167 H CB 0.779 30.372 29.762 -0.281 0.000 1.456 167 H HN 0.022 nan 8.280 nan 0.000 0.467 168 H N 1.182 120.350 119.070 0.163 0.000 2.600 168 H HA 0.305 4.327 4.556 -0.890 0.000 0.357 168 H C -2.280 173.084 175.328 0.059 0.000 1.106 168 H CA -2.246 53.869 56.048 0.111 0.000 1.193 168 H CB 2.431 32.265 29.762 0.119 0.000 1.594 168 H HN 0.096 nan 8.280 nan 0.000 0.526 169 P HA 0.056 nan 4.420 nan 0.000 0.276 169 P C 0.078 177.418 177.300 0.065 0.000 1.252 169 P CA -0.579 62.572 63.100 0.086 0.000 0.802 169 P CB 1.491 33.226 31.700 0.059 0.000 1.035 170 N N 1.415 120.142 118.700 0.043 0.000 2.441 170 N HA -0.032 4.177 4.740 -0.886 0.000 0.251 170 N C 0.218 175.734 175.510 0.011 0.000 1.242 170 N CA 0.485 53.553 53.050 0.030 0.000 0.898 170 N CB -0.166 38.336 38.487 0.025 0.000 1.100 170 N HN 0.255 nan 8.380 nan 0.000 0.443 171 K N -0.970 119.429 120.400 -0.001 0.000 3.291 171 K HA -0.183 3.606 4.320 -0.886 0.000 0.290 171 K C -0.656 175.918 176.600 -0.043 0.000 1.235 171 K CA 0.435 56.712 56.287 -0.017 0.000 0.848 171 K CB -1.538 30.956 32.500 -0.010 0.000 1.295 171 K HN 0.591 nan 8.250 nan 0.000 0.497 172 K N 1.117 121.475 120.400 -0.070 0.000 2.355 172 K HA 0.211 3.999 4.320 -0.886 0.000 0.270 172 K C 0.001 176.493 176.600 -0.180 0.000 1.003 172 K CA -0.465 55.736 56.287 -0.143 0.000 0.957 172 K CB 0.444 32.806 32.500 -0.230 0.000 0.939 172 K HN 0.134 nan 8.250 nan 0.000 0.482 173 L N 4.650 125.757 121.223 -0.194 0.000 2.272 173 L HA 0.328 4.137 4.340 -0.886 0.000 0.289 173 L C -0.699 175.999 176.870 -0.286 0.000 1.032 173 L CA -0.505 54.231 54.840 -0.173 0.000 0.810 173 L CB 1.171 43.160 42.059 -0.116 0.000 1.205 173 L HN 0.372 nan 8.230 nan 0.000 0.422 174 V N 2.116 121.835 119.914 -0.326 0.000 3.001 174 V HA 0.751 4.339 4.120 -0.886 0.000 0.314 174 V C -0.227 175.665 176.094 -0.337 0.000 1.099 174 V CA -0.988 61.026 62.300 -0.478 0.000 0.989 174 V CB 1.754 32.914 31.823 -1.104 0.000 1.040 174 V HN 0.836 nan 8.190 nan 0.000 0.434 175 N N 1.261 119.860 118.700 -0.168 0.000 2.328 175 N HA 0.605 4.814 4.740 -0.886 0.000 0.277 175 N C -0.225 175.253 175.510 -0.053 0.000 1.286 175 N CA -0.200 52.786 53.050 -0.107 0.000 0.949 175 N CB 0.865 39.380 38.487 0.047 0.000 1.136 175 N HN 1.028 nan 8.380 nan 0.000 0.550 176 S N -1.745 113.979 115.700 0.040 0.000 2.590 176 S HA 0.411 4.349 4.470 -0.886 0.000 0.286 176 S C -2.159 172.575 174.600 0.223 0.000 1.147 176 S CA -0.711 57.634 58.200 0.241 0.000 0.963 176 S CB -0.103 63.148 63.200 0.086 0.000 1.124 176 S HN 0.405 nan 8.310 nan 0.000 0.458 177 L N 6.635 128.090 121.223 0.387 0.000 2.551 177 L HA 0.508 4.317 4.340 -0.886 0.000 0.248 177 L C -0.499 176.570 176.870 0.332 0.000 1.509 177 L CA 0.017 54.994 54.840 0.229 0.000 0.842 177 L CB -0.243 41.856 42.059 0.067 0.000 1.087 177 L HN 0.944 nan 8.230 nan 0.000 0.512 178 H N -2.943 116.208 119.070 0.136 0.000 3.003 178 H HA 0.587 4.611 4.556 -0.887 0.000 0.327 178 H C -0.041 175.305 175.328 0.030 0.000 1.353 178 H CA -0.793 55.297 56.048 0.069 0.000 1.142 178 H CB 1.122 30.858 29.762 -0.044 0.000 1.864 178 H HN 0.218 nan 8.280 nan 0.000 0.529 179 H N -0.005 118.990 119.070 -0.124 0.000 3.233 179 H HA 0.360 4.382 4.556 -0.891 0.000 0.263 179 H C -0.788 174.452 175.328 -0.146 0.000 1.168 179 H CA -0.294 55.667 56.048 -0.145 0.000 1.159 179 H CB 0.762 30.528 29.762 0.007 0.000 1.593 179 H HN 0.632 nan 8.280 nan 0.000 0.580 180 Q N 0.443 119.886 119.800 -0.595 0.000 2.359 180 Q HA 0.556 4.365 4.340 -0.886 0.000 0.275 180 Q C -1.410 174.295 176.000 -0.491 0.000 1.082 180 Q CA -0.915 54.644 55.803 -0.407 0.000 0.849 180 Q CB 2.668 31.220 28.738 -0.310 0.000 1.377 180 Q HN 0.062 nan 8.270 nan 0.000 0.452 181 F N -0.373 119.605 119.950 0.045 0.000 2.643 181 F HA 0.488 4.489 4.527 -0.876 0.000 0.314 181 F C -0.211 175.608 175.800 0.032 0.000 1.096 181 F CA -0.967 57.062 58.000 0.048 0.000 0.953 181 F CB 0.859 39.898 39.000 0.064 0.000 1.345 181 F HN 0.317 nan 8.300 nan 0.000 0.468 182 I N 1.866 122.546 120.570 0.183 0.000 2.556 182 I HA 0.102 3.740 4.170 -0.886 0.000 0.284 182 I C 0.779 176.935 176.117 0.065 0.000 1.114 182 I CA 0.270 61.579 61.300 0.015 0.000 1.418 182 I CB 1.428 39.407 38.000 -0.035 0.000 1.394 182 I HN 0.722 nan 8.210 nan 0.000 0.552 183 K N 5.822 126.127 120.400 -0.158 0.000 2.218 183 K HA 0.128 3.916 4.320 -0.886 0.000 0.222 183 K C 0.567 177.050 176.600 -0.196 0.000 1.030 183 K CA -0.040 56.023 56.287 -0.373 0.000 0.946 183 K CB 0.183 32.238 32.500 -0.742 0.000 1.000 183 K HN 0.391 nan 8.250 nan 0.000 0.461 184 K N 1.933 122.213 120.400 -0.201 0.000 2.248 184 K HA 0.146 3.935 4.320 -0.886 0.000 0.281 184 K C -0.945 175.592 176.600 -0.105 0.000 1.054 184 K CA -0.437 55.777 56.287 -0.120 0.000 0.903 184 K CB 0.793 33.230 32.500 -0.104 0.000 1.077 184 K HN 0.129 nan 8.250 nan 0.000 0.474 185 L N 4.347 125.532 121.223 -0.063 0.000 2.416 185 L HA 0.242 4.050 4.340 -0.886 0.000 0.272 185 L C -0.276 176.577 176.870 -0.028 0.000 1.161 185 L CA 0.556 55.363 54.840 -0.054 0.000 0.845 185 L CB 0.669 42.729 42.059 0.002 0.000 1.119 185 L HN 0.801 nan 8.230 nan 0.000 0.464 186 A N 7.383 130.169 122.820 -0.057 0.000 2.386 186 A HA 0.526 4.314 4.320 -0.886 0.000 0.248 186 A C -2.291 175.424 177.584 0.218 0.000 1.082 186 A CA -1.092 50.965 52.037 0.034 0.000 0.789 186 A CB -0.719 18.255 19.000 -0.045 0.000 1.025 186 A HN 0.696 nan 8.150 nan 0.000 0.490 187 P HA 0.108 nan 4.420 nan 0.000 0.269 187 P C 0.026 177.393 177.300 0.113 0.000 1.215 187 P CA 0.485 63.654 63.100 0.115 0.000 0.780 187 P CB 0.922 32.650 31.700 0.047 0.000 0.898 188 S N -1.146 114.528 115.700 -0.042 0.000 3.593 188 S HA -0.148 3.791 4.470 -0.886 0.000 0.301 188 S C -0.410 173.832 174.600 -0.596 0.000 1.209 188 S CA 0.720 58.746 58.200 -0.289 0.000 0.878 188 S CB -2.113 60.852 63.200 -0.392 0.000 1.000 188 S HN 0.469 nan 8.310 nan 0.000 0.578 189 F N 0.578 120.510 119.950 -0.030 0.000 2.588 189 F HA 0.650 4.646 4.527 -0.884 0.000 0.310 189 F C 0.045 175.843 175.800 -0.004 0.000 1.082 189 F CA -0.873 57.119 58.000 -0.013 0.000 0.929 189 F CB 1.283 40.272 39.000 -0.018 0.000 1.254 189 F HN -0.289 nan 8.300 nan 0.000 0.455 190 K N 1.854 122.369 120.400 0.191 0.000 2.324 190 K HA 0.588 4.377 4.320 -0.886 0.000 0.253 190 K C -1.066 175.600 176.600 0.110 0.000 0.932 190 K CA -0.806 55.545 56.287 0.106 0.000 0.799 190 K CB 2.690 35.222 32.500 0.052 0.000 1.154 190 K HN 0.358 nan 8.250 nan 0.000 0.425 191 V N 1.995 121.958 119.914 0.081 0.000 2.614 191 V HA 0.088 3.677 4.120 -0.886 0.000 0.291 191 V C 1.176 177.309 176.094 0.066 0.000 1.049 191 V CA 0.395 62.738 62.300 0.072 0.000 1.038 191 V CB 1.277 33.136 31.823 0.060 0.000 0.980 191 V HN 0.864 nan 8.190 nan 0.000 0.481 192 T N 2.876 117.474 114.554 0.074 0.000 2.959 192 T HA 0.501 4.320 4.350 -0.886 0.000 0.254 192 T C 0.171 174.934 174.700 0.106 0.000 1.003 192 T CA 0.737 62.883 62.100 0.076 0.000 0.950 192 T CB 0.457 69.361 68.868 0.061 0.000 1.090 192 T HN 0.859 nan 8.240 nan 0.000 0.503 193 A N 0.938 123.836 122.820 0.131 0.000 2.547 193 A HA 0.838 4.627 4.320 -0.886 0.000 0.297 193 A C -1.155 176.513 177.584 0.139 0.000 1.056 193 A CA -0.832 51.297 52.037 0.152 0.000 0.688 193 A CB 1.490 20.639 19.000 0.248 0.000 1.282 193 A HN 0.267 nan 8.150 nan 0.000 0.400 194 R N -0.024 120.536 120.500 0.101 0.000 2.808 194 R HA 0.730 4.538 4.340 -0.886 0.000 0.272 194 R C -0.427 175.899 176.300 0.044 0.000 0.995 194 R CA -0.551 55.597 56.100 0.080 0.000 0.917 194 R CB 2.319 32.650 30.300 0.052 0.000 1.217 194 R HN 0.849 nan 8.270 nan 0.000 0.471 195 T N -1.395 113.174 114.554 0.025 0.000 2.862 195 T HA 0.348 4.167 4.350 -0.886 0.000 0.276 195 T C 1.370 176.062 174.700 -0.014 0.000 0.974 195 T CA -0.333 61.738 62.100 -0.048 0.000 0.966 195 T CB 1.356 70.144 68.868 -0.134 0.000 1.072 195 T HN 0.637 nan 8.240 nan 0.000 0.538 196 A N 0.893 123.699 122.820 -0.025 0.000 2.032 196 A HA -0.127 3.661 4.320 -0.886 0.000 0.221 196 A C 1.680 179.261 177.584 -0.006 0.000 1.165 196 A CA 1.833 53.863 52.037 -0.010 0.000 0.645 196 A CB -1.136 17.858 19.000 -0.011 0.000 0.807 196 A HN 0.949 nan 8.150 nan 0.000 0.453 197 D N -1.606 118.796 120.400 0.003 0.000 2.324 197 D HA 0.374 4.482 4.640 -0.886 0.000 0.235 197 D C 1.019 177.295 176.300 -0.040 0.000 1.095 197 D CA 0.707 54.699 54.000 -0.014 0.000 0.871 197 D CB -0.922 39.882 40.800 0.006 0.000 0.906 197 D HN 0.872 nan 8.370 nan 0.000 0.522 201 E N 3.411 123.717 120.200 0.178 0.000 2.490 201 E HA 0.453 4.271 4.350 -0.886 0.000 0.209 201 E C 0.133 176.900 176.600 0.279 0.000 0.971 201 E CA 0.180 56.751 56.400 0.284 0.000 0.988 201 E CB 1.843 31.779 29.700 0.393 0.000 1.029 201 E HN 0.633 nan 8.360 nan 0.000 0.496 202 A N 0.524 123.449 122.820 0.175 0.000 2.540 202 A HA 0.588 4.376 4.320 -0.886 0.000 0.297 202 A C -1.161 176.448 177.584 0.042 0.000 1.056 202 A CA -0.501 51.586 52.037 0.084 0.000 0.700 202 A CB 1.636 20.770 19.000 0.224 0.000 1.280 202 A HN -0.076 nan 8.150 nan 0.000 0.398 203 V N 1.877 121.781 119.914 -0.017 0.000 2.760 203 V HA 0.554 4.142 4.120 -0.886 0.000 0.309 203 V C -0.421 175.704 176.094 0.051 0.000 1.077 203 V CA -0.466 61.866 62.300 0.054 0.000 0.910 203 V CB 1.932 33.804 31.823 0.081 0.000 1.008 203 V HN 1.001 nan 8.190 nan 0.000 0.424 204 E N 1.613 121.887 120.200 0.123 0.000 2.299 204 E HA 0.667 4.485 4.350 -0.886 0.000 0.265 204 E C 0.079 176.838 176.600 0.265 0.000 0.911 204 E CA -0.699 55.753 56.400 0.086 0.000 0.789 204 E CB 2.413 32.069 29.700 -0.074 0.000 1.246 204 E HN 0.827 nan 8.360 nan 0.000 0.427 205 G N 0.367 109.292 108.800 0.209 0.000 2.616 205 G HA2 0.203 3.632 3.960 -0.886 0.000 0.268 205 G HA3 0.203 3.632 3.960 -0.886 0.000 0.268 205 G C -0.747 174.055 174.900 -0.163 0.000 1.213 205 G CA -0.046 44.990 45.100 -0.106 0.000 0.926 205 G HN 0.501 nan 8.290 nan 0.000 0.523 206 D N -0.717 119.514 120.400 -0.282 0.000 2.478 206 D HA 0.126 4.235 4.640 -0.886 0.000 0.240 206 D C 0.313 176.500 176.300 -0.188 0.000 1.364 206 D CA -0.528 53.367 54.000 -0.175 0.000 0.987 206 D CB 0.169 40.892 40.800 -0.128 0.000 1.328 206 D HN 0.712 nan 8.370 nan 0.000 0.584 207 N N 3.031 121.653 118.700 -0.131 0.000 2.829 207 N HA -0.166 4.043 4.740 -0.886 0.000 0.250 207 N C -0.742 174.689 175.510 -0.131 0.000 1.090 207 N CA 0.137 53.123 53.050 -0.108 0.000 0.781 207 N CB -0.602 37.827 38.487 -0.097 0.000 1.124 207 N HN 0.474 nan 8.380 nan 0.000 0.559 208 L N 1.079 122.202 121.223 -0.167 0.000 2.395 208 L HA 0.256 4.064 4.340 -0.886 0.000 0.269 208 L C -0.530 176.295 176.870 -0.076 0.000 1.133 208 L CA -1.257 53.482 54.840 -0.168 0.000 0.812 208 L CB 0.462 42.377 42.059 -0.240 0.000 1.125 208 L HN 0.058 nan 8.230 nan 0.000 0.452 209 P HA -0.049 nan 4.420 nan 0.000 0.231 209 P C -0.193 177.121 177.300 0.023 0.000 1.158 209 P CA 0.542 63.632 63.100 -0.016 0.000 0.763 209 P CB 0.205 31.894 31.700 -0.019 0.000 0.805 210 S N -2.426 113.299 115.700 0.042 0.000 2.570 210 S HA 0.346 4.285 4.470 -0.886 0.000 0.270 210 S C -1.243 173.473 174.600 0.193 0.000 1.149 210 S CA -1.138 57.134 58.200 0.121 0.000 0.837 210 S CB 0.754 64.028 63.200 0.124 0.000 1.124 210 S HN 0.125 nan 8.310 nan 0.000 0.465 211 W N 2.401 123.733 121.300 0.053 0.000 2.231 211 W HA 0.474 4.597 4.660 -0.896 0.000 0.341 211 W C -0.938 175.679 176.519 0.163 0.000 1.298 211 W CA 0.801 58.187 57.345 0.068 0.000 1.266 211 W CB 0.246 29.722 29.460 0.027 0.000 1.172 211 W HN 0.746 nan 8.180 nan 0.000 0.568 212 Y N 7.088 127.050 120.300 -0.562 0.000 2.480 212 Y HA 0.513 4.528 4.550 -0.892 0.000 0.329 212 Y C -2.195 173.283 175.900 -0.704 0.000 1.127 212 Y CA -1.638 56.197 58.100 -0.441 0.000 1.037 212 Y CB 0.952 39.354 38.460 -0.097 0.000 1.320 212 Y HN 0.429 nan 8.280 nan 0.000 0.446 213 L N 5.080 125.449 121.223 -1.423 0.000 2.470 213 L HA 0.938 4.746 4.340 -0.886 0.000 0.268 213 L C -1.207 175.095 176.870 -0.945 0.000 0.964 213 L CA -0.151 54.032 54.840 -1.095 0.000 0.839 213 L CB 2.278 43.900 42.059 -0.729 0.000 1.276 213 L HN 0.830 nan 8.230 nan 0.000 0.403 214 G N 4.233 112.554 108.800 -0.798 0.000 2.626 214 G HA2 0.613 4.041 3.960 -0.886 0.000 0.304 214 G HA3 0.613 4.041 3.960 -0.886 0.000 0.304 214 G C -1.344 173.336 174.900 -0.367 0.000 1.385 214 G CA -0.294 44.538 45.100 -0.446 0.000 0.957 214 G HN 0.937 nan 8.290 nan 0.000 0.504 215 V N 1.109 120.709 119.914 -0.523 0.000 2.715 215 V HA 0.611 4.199 4.120 -0.886 0.000 0.310 215 V C 0.799 176.497 176.094 -0.660 0.000 1.054 215 V CA -0.879 60.921 62.300 -0.834 0.000 0.928 215 V CB 2.085 32.848 31.823 -1.766 0.000 1.007 215 V HN 0.605 nan 8.190 nan 0.000 0.437 216 Q N 2.567 122.137 119.800 -0.384 0.000 2.389 216 Q HA 0.182 3.990 4.340 -0.886 0.000 0.204 216 Q C 0.575 176.516 176.000 -0.098 0.000 0.944 216 Q CA 1.100 56.764 55.803 -0.231 0.000 0.908 216 Q CB -0.060 28.610 28.738 -0.113 0.000 1.002 216 Q HN 0.895 nan 8.270 nan 0.000 0.493 217 W N -1.027 120.271 121.300 -0.004 0.000 1.971 217 W HA 0.440 4.575 4.660 -0.874 0.000 0.476 217 W C -0.133 176.365 176.519 -0.036 0.000 1.983 217 W CA -0.520 56.878 57.345 0.088 0.000 2.229 217 W CB 0.046 29.600 29.460 0.157 0.000 1.624 217 W HN -0.122 nan 8.180 nan 0.000 0.751 218 H N 1.719 121.029 119.070 0.400 0.000 2.530 218 H HA 0.152 4.149 4.556 -0.933 0.000 0.246 218 H C -1.683 173.871 175.328 0.377 0.000 1.346 218 H CA -1.407 54.789 56.048 0.247 0.000 1.424 218 H CB 1.017 30.886 29.762 0.177 0.000 1.445 218 H HN 0.188 nan 8.280 nan 0.000 0.511 219 P HA -0.166 nan 4.420 nan 0.000 0.221 219 P C 1.394 179.122 177.300 0.714 0.000 1.150 219 P CA 0.911 64.401 63.100 0.650 0.000 0.800 219 P CB 0.439 32.491 31.700 0.588 0.000 0.787 220 E N 0.544 121.115 120.200 0.619 0.000 2.333 220 E HA -0.094 3.724 4.350 -0.886 0.000 0.198 220 E C 0.758 177.525 176.600 0.278 0.000 1.007 220 E CA 0.530 57.149 56.400 0.365 0.000 0.845 220 E CB -0.604 28.988 29.700 -0.181 0.000 0.766 220 E HN 0.304 nan 8.360 nan 0.000 0.507 224 Q N 1.230 120.486 119.800 -0.907 0.000 2.230 224 Q HA 0.150 3.959 4.340 -0.886 0.000 0.202 224 Q C 1.376 177.231 176.000 -0.241 0.000 0.963 224 Q CA 2.280 57.677 55.803 -0.677 0.000 0.866 224 Q CB -0.297 28.028 28.738 -0.688 0.000 0.931 224 Q HN 0.579 nan 8.270 nan 0.000 0.452 225 T N -0.802 113.658 114.554 -0.156 0.000 2.978 225 T HA 0.059 3.877 4.350 -0.886 0.000 0.248 225 T C -0.252 174.449 174.700 0.003 0.000 1.018 225 T CA 0.145 62.207 62.100 -0.063 0.000 1.026 225 T CB 0.310 69.141 68.868 -0.063 0.000 1.032 225 T HN 0.041 nan 8.240 nan 0.000 0.485 226 D N 2.077 122.507 120.400 0.050 0.000 2.464 226 D HA 0.282 4.391 4.640 -0.886 0.000 0.243 226 D C -1.649 174.759 176.300 0.179 0.000 1.104 226 D CA -2.546 51.517 54.000 0.104 0.000 0.883 226 D CB 1.823 42.687 40.800 0.107 0.000 1.050 226 D HN -0.040 nan 8.370 nan 0.000 0.524 227 P HA -0.201 nan 4.420 nan 0.000 0.217 227 P C 0.811 178.243 177.300 0.221 0.000 1.148 227 P CA 1.130 64.335 63.100 0.176 0.000 0.828 227 P CB 0.568 32.343 31.700 0.125 0.000 0.783 228 E N 0.045 120.394 120.200 0.248 0.000 2.077 228 E HA -0.105 3.714 4.350 -0.886 0.000 0.193 228 E C 2.293 179.162 176.600 0.449 0.000 0.989 228 E CA 1.208 57.813 56.400 0.342 0.000 0.800 228 E CB -0.478 29.494 29.700 0.453 0.000 0.746 228 E HN 0.251 nan 8.360 nan 0.000 0.452 229 S N 0.925 116.930 115.700 0.507 0.000 2.382 229 S HA -0.214 3.724 4.470 -0.886 0.000 0.228 229 S C 1.940 176.848 174.600 0.514 0.000 1.027 229 S CA 1.170 59.712 58.200 0.569 0.000 0.991 229 S CB -0.164 63.354 63.200 0.531 0.000 0.823 229 S HN 0.307 nan 8.310 nan 0.000 0.469 230 E N 1.117 121.579 120.200 0.437 0.000 2.110 230 E HA -0.195 3.623 4.350 -0.886 0.000 0.193 230 E C 2.044 178.777 176.600 0.222 0.000 0.988 230 E CA 0.897 57.521 56.400 0.374 0.000 0.804 230 E CB -0.083 29.795 29.700 0.296 0.000 0.745 230 E HN 0.565 nan 8.360 nan 0.000 0.458 231 Q N 0.216 120.090 119.800 0.125 0.000 2.152 231 Q HA -0.197 3.611 4.340 -0.886 0.000 0.206 231 Q C 2.389 178.203 176.000 -0.310 0.000 0.985 231 Q CA 1.382 57.154 55.803 -0.052 0.000 0.863 231 Q CB -0.131 28.607 28.738 0.001 0.000 0.904 231 Q HN 0.410 nan 8.270 nan 0.000 0.422 232 L N -0.691 120.361 121.223 -0.286 0.000 2.017 232 L HA -0.186 3.622 4.340 -0.886 0.000 0.208 232 L C 2.174 178.678 176.870 -0.611 0.000 1.073 232 L CA 1.305 55.809 54.840 -0.559 0.000 0.745 232 L CB -0.539 41.271 42.059 -0.415 0.000 0.894 232 L HN 0.196 nan 8.230 nan 0.000 0.432 233 F N -0.000 119.830 119.950 -0.200 0.000 2.186 233 F HA -0.215 3.757 4.527 -0.924 0.000 0.299 233 F C 2.803 178.483 175.800 -0.200 0.000 1.090 233 F CA 1.213 59.132 58.000 -0.136 0.000 1.307 233 F CB -0.453 38.509 39.000 -0.063 0.000 1.019 233 F HN 0.066 nan 8.300 nan 0.000 0.489 234 Q N 0.956 120.753 119.800 -0.005 0.000 2.124 234 Q HA -0.142 3.666 4.340 -0.886 0.000 0.202 234 Q C 2.144 178.037 176.000 -0.179 0.000 0.977 234 Q CA 1.794 57.555 55.803 -0.069 0.000 0.850 234 Q CB -0.492 28.223 28.738 -0.039 0.000 0.901 234 Q HN 0.333 nan 8.270 nan 0.000 0.429 235 A N 0.072 122.713 122.820 -0.298 0.000 1.902 235 A HA -0.132 3.656 4.320 -0.886 0.000 0.217 235 A C 1.982 179.199 177.584 -0.612 0.000 1.181 235 A CA 1.431 53.232 52.037 -0.394 0.000 0.623 235 A CB -0.886 17.877 19.000 -0.394 0.000 0.818 235 A HN 0.490 nan 8.150 nan 0.000 0.443 236 L N 0.102 120.985 121.223 -0.566 0.000 1.989 236 L HA -0.131 3.677 4.340 -0.886 0.000 0.211 236 L C 2.335 178.996 176.870 -0.348 0.000 1.071 236 L CA 2.219 56.744 54.840 -0.525 0.000 0.749 236 L CB -0.724 41.215 42.059 -0.200 0.000 0.890 236 L HN 0.139 nan 8.230 nan 0.000 0.431 237 V N 0.149 119.944 119.914 -0.198 0.000 2.343 237 V HA -0.271 3.317 4.120 -0.886 0.000 0.247 237 V C 2.314 178.314 176.094 -0.157 0.000 1.051 237 V CA 1.954 64.181 62.300 -0.122 0.000 1.036 237 V CB -0.889 30.901 31.823 -0.055 0.000 0.654 237 V HN 0.485 nan 8.190 nan 0.000 0.451 238 D N -0.443 119.836 120.400 -0.201 0.000 2.144 238 D HA -0.138 3.970 4.640 -0.886 0.000 0.199 238 D C 2.278 178.438 176.300 -0.234 0.000 0.984 238 D CA 0.940 54.830 54.000 -0.183 0.000 0.834 238 D CB -0.136 40.562 40.800 -0.170 0.000 0.955 238 D HN 0.383 nan 8.370 nan 0.000 0.465 239 E N 0.540 120.502 120.200 -0.396 0.000 2.072 239 E HA -0.057 3.761 4.350 -0.886 0.000 0.191 239 E C 2.202 178.651 176.600 -0.251 0.000 0.985 239 E CA 0.452 56.586 56.400 -0.443 0.000 0.801 239 E CB -0.133 29.020 29.700 -0.912 0.000 0.750 239 E HN 0.109 nan 8.360 nan 0.000 0.452 240 S N 0.911 116.484 115.700 -0.212 0.000 2.399 240 S HA -0.143 3.795 4.470 -0.886 0.000 0.231 240 S C 1.865 176.424 174.600 -0.068 0.000 1.022 240 S CA 1.107 59.246 58.200 -0.102 0.000 0.983 240 S CB -0.092 63.068 63.200 -0.067 0.000 0.803 240 S HN 0.218 nan 8.310 nan 0.000 0.480 241 K N 1.682 122.035 120.400 -0.079 0.000 2.209 241 K HA -0.049 3.739 4.320 -0.886 0.000 0.204 241 K C 1.404 177.976 176.600 -0.046 0.000 1.048 241 K CA 0.951 57.207 56.287 -0.052 0.000 0.940 241 K CB -0.052 32.416 32.500 -0.054 0.000 0.729 241 K HN 0.185 nan 8.250 nan 0.000 0.451 242 K N 0.603 120.966 120.400 -0.061 0.000 2.589 242 K HA -0.086 3.703 4.320 -0.886 0.000 0.195 242 K C 0.825 177.409 176.600 -0.026 0.000 1.040 242 K CA 0.752 57.012 56.287 -0.045 0.000 0.950 242 K CB -0.047 32.420 32.500 -0.055 0.000 0.781 242 K HN 0.199 nan 8.250 nan 0.000 0.486 243 T N 0.000 114.541 114.554 -0.022 0.000 3.816 243 T HA 0.000 3.818 4.350 -0.886 0.000 0.228 243 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 243 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 243 T HN 0.000 nan 8.240 nan 0.000 0.658