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 1fb1_1_A DATA FIRST_RESID 55 DATA SEQUENCE GERPRSEEDN ELNLPNLAAA YSSILSSLGE NPQRQGLLKT PWRAASAMQF DATA SEQUENCE FTKGYQETIS DVLNDAIFDE DHDEMVIVKD IDMFSMCEHH LVPFVGKVHI DATA SEQUENCE GYLPNKQVLG LSKLARIVEI YSRRLQVQER LTKQIAVAIT EALRPAGVGV DATA SEQUENCE VVEATHMCMV MRGVQKMNSK TVTSTMLGVF REDPKTREEF LTLIRS 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 55 G HA2 0.000 nan 3.960 nan 0.000 0.244 55 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 55 G C 0.000 174.901 174.900 0.002 0.000 0.946 55 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 56 E N -0.621 119.582 120.200 0.005 0.000 3.663 56 E HA -0.235 4.115 4.350 0.000 0.000 0.203 56 E C 0.183 176.795 176.600 0.020 0.000 1.082 56 E CA 0.824 57.234 56.400 0.016 0.000 2.264 56 E CB -1.727 27.983 29.700 0.016 0.000 1.721 56 E HN 0.872 nan 8.360 nan 0.000 0.446 57 R N 2.485 122.995 120.500 0.017 0.000 2.531 57 R HA -0.042 4.298 4.340 0.000 0.000 0.269 57 R C -2.509 173.804 176.300 0.021 0.000 0.898 57 R CA 0.606 56.716 56.100 0.017 0.000 1.111 57 R CB -1.053 29.253 30.300 0.011 0.000 0.865 57 R HN 0.013 nan 8.270 nan 0.000 0.427 58 P HA 0.149 nan 4.420 nan 0.000 0.276 58 P C -0.606 176.711 177.300 0.029 0.000 1.253 58 P CA -0.350 62.775 63.100 0.042 0.000 0.766 58 P CB 0.560 32.286 31.700 0.044 0.000 0.845 59 R N 2.312 122.829 120.500 0.028 0.000 2.370 59 R HA 0.253 4.593 4.340 0.000 0.000 0.309 59 R C 0.728 177.044 176.300 0.026 0.000 1.059 59 R CA 0.326 56.438 56.100 0.019 0.000 0.981 59 R CB -0.263 30.041 30.300 0.007 0.000 0.972 59 R HN 0.551 nan 8.270 nan 0.000 0.437 60 S N 0.971 116.682 115.700 0.018 0.000 2.690 60 S HA 0.150 4.620 4.470 0.000 0.000 0.285 60 S C 1.124 175.734 174.600 0.017 0.000 1.135 60 S CA -0.714 57.495 58.200 0.014 0.000 1.020 60 S CB 0.740 63.945 63.200 0.007 0.000 1.159 60 S HN 0.704 nan 8.310 nan 0.000 0.534 61 E N 0.445 120.654 120.200 0.014 0.000 2.233 61 E HA -0.291 4.059 4.350 0.000 0.000 0.199 61 E C 1.774 178.389 176.600 0.025 0.000 1.004 61 E CA 1.581 57.993 56.400 0.020 0.000 0.819 61 E CB -0.159 29.550 29.700 0.015 0.000 0.738 61 E HN 0.770 nan 8.360 nan 0.000 0.478 62 E N 0.183 120.395 120.200 0.020 0.000 2.017 62 E HA -0.215 4.135 4.350 0.000 0.000 0.193 62 E C 1.585 178.200 176.600 0.026 0.000 0.997 62 E CA 1.712 58.125 56.400 0.021 0.000 0.804 62 E CB 0.024 29.733 29.700 0.016 0.000 0.757 62 E HN 0.274 nan 8.360 nan 0.000 0.448 63 D N 0.316 120.730 120.400 0.022 0.000 2.117 63 D HA -0.145 4.495 4.640 0.000 0.000 0.197 63 D C 1.667 177.987 176.300 0.032 0.000 0.987 63 D CA 1.157 55.170 54.000 0.022 0.000 0.829 63 D CB -0.632 40.177 40.800 0.014 0.000 0.961 63 D HN 0.208 nan 8.370 nan 0.000 0.460 64 N N 0.656 119.378 118.700 0.037 0.000 2.223 64 N HA -0.137 4.603 4.740 0.000 0.000 0.185 64 N C 1.454 177.000 175.510 0.061 0.000 1.016 64 N CA 0.720 53.800 53.050 0.050 0.000 0.863 64 N CB -0.129 38.389 38.487 0.052 0.000 0.983 64 N HN 0.350 nan 8.380 nan 0.000 0.429 65 E N 0.102 120.336 120.200 0.055 0.000 2.338 65 E HA -0.071 4.279 4.350 0.000 0.000 0.197 65 E C 1.219 177.864 176.600 0.075 0.000 1.007 65 E CA 0.544 56.984 56.400 0.066 0.000 0.849 65 E CB 0.092 29.822 29.700 0.050 0.000 0.774 65 E HN 0.380 nan 8.360 nan 0.000 0.506 66 L N 0.257 121.517 121.223 0.061 0.000 2.425 66 L HA 0.068 4.408 4.340 0.000 0.000 0.215 66 L C 1.778 178.683 176.870 0.058 0.000 1.065 66 L CA 0.094 54.969 54.840 0.059 0.000 0.842 66 L CB 0.042 42.125 42.059 0.040 0.000 1.033 66 L HN 0.018 nan 8.230 nan 0.000 0.474 67 N N 0.309 119.040 118.700 0.051 0.000 2.515 67 N HA -0.083 4.657 4.740 0.000 0.000 0.185 67 N C 1.726 177.263 175.510 0.046 0.000 1.109 67 N CA 0.515 53.589 53.050 0.040 0.000 0.903 67 N CB 0.244 38.753 38.487 0.036 0.000 0.969 67 N HN 0.173 nan 8.380 nan 0.000 0.450 68 L N 3.064 124.335 121.223 0.080 0.000 1.989 68 L HA -0.066 4.274 4.340 0.000 0.000 0.211 68 L C -0.732 176.125 176.870 -0.022 0.000 1.071 68 L CA 2.142 57.037 54.840 0.091 0.000 0.749 68 L CB -1.441 40.753 42.059 0.225 0.000 0.890 68 L HN 0.059 nan 8.230 nan 0.000 0.431 69 P HA -0.153 nan 4.420 nan 0.000 0.218 69 P C 0.577 177.804 177.300 -0.122 0.000 1.148 69 P CA 1.839 64.897 63.100 -0.071 0.000 0.822 69 P CB -0.294 31.461 31.700 0.092 0.000 0.784 70 N N -0.599 118.067 118.700 -0.057 0.000 2.376 70 N HA 0.035 4.775 4.740 0.000 0.000 0.177 70 N C 1.901 177.374 175.510 -0.063 0.000 1.024 70 N CA 0.566 53.584 53.050 -0.054 0.000 0.893 70 N CB -0.757 37.715 38.487 -0.024 0.000 0.980 70 N HN 0.163 nan 8.380 nan 0.000 0.439 71 L N 0.097 121.294 121.223 -0.042 0.000 2.127 71 L HA 0.140 4.480 4.340 0.000 0.000 0.203 71 L C 2.367 179.243 176.870 0.011 0.000 1.080 71 L CA 0.634 55.492 54.840 0.030 0.000 0.768 71 L CB -0.449 41.669 42.059 0.099 0.000 0.924 71 L HN 0.153 nan 8.230 nan 0.000 0.444 72 A N 0.477 123.174 122.820 -0.206 0.000 1.859 72 A HA -0.284 4.036 4.320 0.000 0.000 0.217 72 A C 2.505 179.914 177.584 -0.291 0.000 1.198 72 A CA 2.229 53.977 52.037 -0.481 0.000 0.629 72 A CB -0.958 17.294 19.000 -1.245 0.000 0.830 72 A HN 0.402 nan 8.150 nan 0.000 0.446 73 A N -0.414 122.260 122.820 -0.243 0.000 1.902 73 A HA 0.138 4.458 4.320 0.000 0.000 0.217 73 A C 2.522 180.038 177.584 -0.112 0.000 1.181 73 A CA 2.282 54.232 52.037 -0.146 0.000 0.623 73 A CB -1.097 17.839 19.000 -0.106 0.000 0.818 73 A HN 1.220 nan 8.150 nan 0.000 0.443 74 A N -1.740 121.004 122.820 -0.126 0.000 1.940 74 A HA -0.146 4.174 4.320 0.000 0.000 0.219 74 A C 2.051 179.467 177.584 -0.280 0.000 1.176 74 A CA 1.626 53.545 52.037 -0.196 0.000 0.631 74 A CB -0.743 18.115 19.000 -0.236 0.000 0.814 74 A HN 0.642 nan 8.150 nan 0.000 0.446 75 Y N -1.194 119.044 120.300 -0.104 0.000 2.519 75 Y HA -0.002 4.548 4.550 0.000 0.000 0.287 75 Y C 2.969 178.816 175.900 -0.088 0.000 1.128 75 Y CA 1.001 59.047 58.100 -0.091 0.000 1.282 75 Y CB 0.153 38.550 38.460 -0.105 0.000 1.027 75 Y HN 0.360 nan 8.280 nan 0.000 0.551 76 S N -1.150 114.555 115.700 0.008 0.000 2.371 76 S HA -0.170 4.300 4.470 0.000 0.000 0.221 76 S C 2.353 176.945 174.600 -0.013 0.000 1.036 76 S CA 1.141 59.336 58.200 -0.008 0.000 0.965 76 S CB -0.548 62.625 63.200 -0.045 0.000 0.845 76 S HN 0.446 nan 8.310 nan 0.000 0.475 77 S N 1.104 116.779 115.700 -0.042 0.000 2.387 77 S HA -0.113 4.357 4.470 0.000 0.000 0.230 77 S C 1.777 176.353 174.600 -0.040 0.000 1.035 77 S CA 1.504 59.678 58.200 -0.044 0.000 1.014 77 S CB -0.605 62.557 63.200 -0.064 0.000 0.836 77 S HN 0.542 nan 8.310 nan 0.000 0.466 78 I N 1.119 121.656 120.570 -0.055 0.000 2.113 78 I HA -0.182 3.988 4.170 0.000 0.000 0.238 78 I C 2.384 178.503 176.117 0.004 0.000 1.070 78 I CA 1.267 62.543 61.300 -0.040 0.000 1.332 78 I CB -0.501 37.457 38.000 -0.071 0.000 1.044 78 I HN 0.306 nan 8.210 nan 0.000 0.402 79 L N 0.265 121.507 121.223 0.031 0.000 2.064 79 L HA -0.315 4.025 4.340 0.000 0.000 0.216 79 L C 2.658 179.540 176.870 0.019 0.000 1.077 79 L CA 1.653 56.513 54.840 0.035 0.000 0.766 79 L CB -0.636 41.448 42.059 0.042 0.000 0.890 79 L HN 0.297 nan 8.230 nan 0.000 0.435 80 S N -1.089 114.618 115.700 0.010 0.000 2.371 80 S HA -0.120 4.350 4.470 0.000 0.000 0.224 80 S C 2.066 176.667 174.600 0.002 0.000 1.029 80 S CA 1.334 59.538 58.200 0.006 0.000 0.978 80 S CB -0.050 63.151 63.200 0.002 0.000 0.833 80 S HN 0.376 nan 8.310 nan 0.000 0.466 81 S N 1.892 117.590 115.700 -0.003 0.000 2.423 81 S HA 0.145 4.615 4.470 0.000 0.000 0.231 81 S C 1.528 176.128 174.600 -0.001 0.000 1.014 81 S CA 0.617 58.814 58.200 -0.006 0.000 0.965 81 S CB -0.331 62.860 63.200 -0.015 0.000 0.785 81 S HN 0.400 nan 8.310 nan 0.000 0.495 82 L N 0.790 122.016 121.223 0.004 0.000 2.610 82 L HA 0.162 4.502 4.340 0.000 0.000 0.232 82 L C 1.588 178.463 176.870 0.007 0.000 1.149 82 L CA 0.436 55.280 54.840 0.008 0.000 0.872 82 L CB -0.774 41.293 42.059 0.015 0.000 0.992 82 L HN 0.494 nan 8.230 nan 0.000 0.447 83 G N 0.736 109.540 108.800 0.006 0.000 2.142 83 G HA2 -0.260 3.700 3.960 0.000 0.000 0.225 83 G HA3 -0.260 3.700 3.960 0.000 0.000 0.225 83 G C -0.095 174.811 174.900 0.009 0.000 1.015 83 G CA 0.046 45.150 45.100 0.006 0.000 0.716 83 G HN 0.382 nan 8.290 nan 0.000 0.508 84 E N -0.157 120.050 120.200 0.012 0.000 2.227 84 E HA 0.579 4.929 4.350 0.000 0.000 0.268 84 E C 0.134 176.744 176.600 0.015 0.000 0.990 84 E CA -1.035 55.373 56.400 0.014 0.000 0.856 84 E CB 0.638 30.349 29.700 0.019 0.000 1.159 84 E HN 0.188 nan 8.360 nan 0.000 0.401 85 N N 3.816 122.526 118.700 0.016 0.000 2.645 85 N HA 0.260 5.000 4.740 0.000 0.000 0.233 85 N C -2.243 173.281 175.510 0.023 0.000 1.058 85 N CA -2.139 50.922 53.050 0.018 0.000 0.942 85 N CB 1.092 39.589 38.487 0.016 0.000 1.210 85 N HN 0.260 nan 8.380 nan 0.000 0.512 86 P HA -0.158 nan 4.420 nan 0.000 0.222 86 P C 0.603 177.926 177.300 0.038 0.000 1.139 86 P CA 1.031 64.151 63.100 0.033 0.000 0.790 86 P CB 0.351 32.071 31.700 0.033 0.000 0.757 87 Q N -1.402 118.417 119.800 0.032 0.000 2.424 87 Q HA 0.084 4.424 4.340 0.000 0.000 0.204 87 Q C 0.587 176.605 176.000 0.029 0.000 0.933 87 Q CA 0.255 56.078 55.803 0.033 0.000 0.929 87 Q CB -0.258 28.496 28.738 0.027 0.000 1.037 87 Q HN 0.228 nan 8.270 nan 0.000 0.511 88 R N 0.023 120.538 120.500 0.026 0.000 2.873 88 R HA -0.091 4.249 4.340 0.000 0.000 0.267 88 R C 1.185 177.499 176.300 0.024 0.000 1.009 88 R CA 0.212 56.325 56.100 0.022 0.000 1.152 88 R CB 0.206 30.518 30.300 0.019 0.000 1.047 88 R HN 0.237 nan 8.270 nan 0.000 0.470 89 Q N 1.116 120.928 119.800 0.019 0.000 2.124 89 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 89 Q C 1.749 177.761 176.000 0.021 0.000 0.977 89 Q CA 2.089 57.903 55.803 0.018 0.000 0.850 89 Q CB -0.130 28.616 28.738 0.012 0.000 0.901 89 Q HN 0.879 nan 8.270 nan 0.000 0.429 90 G N 1.000 109.812 108.800 0.019 0.000 2.637 90 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 90 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 90 G C 1.297 176.213 174.900 0.027 0.000 1.289 90 G CA 0.764 45.876 45.100 0.019 0.000 0.816 90 G HN 0.312 nan 8.290 nan 0.000 0.580 91 L N 0.195 121.435 121.223 0.029 0.000 2.137 91 L HA -0.119 4.221 4.340 0.000 0.000 0.213 91 L C 2.696 179.599 176.870 0.055 0.000 1.085 91 L CA 0.878 55.740 54.840 0.038 0.000 0.760 91 L CB -0.714 41.366 42.059 0.035 0.000 0.893 91 L HN 0.202 nan 8.230 nan 0.000 0.434 92 L N -0.266 120.991 121.223 0.056 0.000 2.064 92 L HA -0.368 3.972 4.340 0.000 0.000 0.234 92 L C 2.035 178.978 176.870 0.121 0.000 1.103 92 L CA 2.092 56.976 54.840 0.075 0.000 0.824 92 L CB -0.370 41.723 42.059 0.056 0.000 0.919 92 L HN 0.248 nan 8.230 nan 0.000 0.447 93 K N -1.906 118.564 120.400 0.118 0.000 2.437 93 K HA 0.123 4.443 4.320 0.000 0.000 0.205 93 K C 1.485 178.204 176.600 0.199 0.000 1.026 93 K CA 0.362 56.765 56.287 0.193 0.000 1.153 93 K CB 0.258 32.826 32.500 0.113 0.000 0.863 93 K HN 0.313 nan 8.250 nan 0.000 0.502 94 T N 2.002 116.626 114.554 0.117 0.000 2.737 94 T HA -0.074 4.276 4.350 0.000 0.000 0.265 94 T C -1.003 173.704 174.700 0.010 0.000 1.038 94 T CA 0.963 63.094 62.100 0.051 0.000 1.144 94 T CB -0.711 68.171 68.868 0.024 0.000 0.866 94 T HN 0.236 nan 8.240 nan 0.000 0.434 95 P HA -0.149 nan 4.420 nan 0.000 0.218 95 P C 0.645 177.780 177.300 -0.275 0.000 1.146 95 P CA 1.384 64.400 63.100 -0.139 0.000 0.813 95 P CB -0.265 31.308 31.700 -0.211 0.000 0.778 96 W N 0.376 121.675 121.300 -0.002 0.000 2.525 96 W HA 0.168 4.828 4.660 0.000 0.000 0.288 96 W C 2.927 179.423 176.519 -0.038 0.000 1.200 96 W CA 0.242 57.584 57.345 -0.005 0.000 1.349 96 W CB -0.829 28.632 29.460 0.002 0.000 1.102 96 W HN -0.181 nan 8.180 nan 0.000 0.558 97 R N 0.582 121.178 120.500 0.160 0.000 2.070 97 R HA -0.119 4.221 4.340 0.000 0.000 0.232 97 R C 2.356 178.628 176.300 -0.047 0.000 1.138 97 R CA 1.663 57.795 56.100 0.054 0.000 0.936 97 R CB -1.359 28.957 30.300 0.028 0.000 0.839 97 R HN 0.164 nan 8.270 nan 0.000 0.429 98 A N 1.762 124.479 122.820 -0.170 0.000 1.859 98 A HA -0.209 4.111 4.320 0.000 0.000 0.217 98 A C 2.500 179.824 177.584 -0.434 0.000 1.198 98 A CA 2.101 53.897 52.037 -0.403 0.000 0.629 98 A CB -0.995 17.563 19.000 -0.737 0.000 0.830 98 A HN 0.443 nan 8.150 nan 0.000 0.446 99 A N -1.002 121.583 122.820 -0.392 0.000 1.873 99 A HA -0.213 4.107 4.320 0.000 0.000 0.218 99 A C 2.509 180.100 177.584 0.010 0.000 1.193 99 A CA 2.604 54.568 52.037 -0.122 0.000 0.629 99 A CB -1.308 17.669 19.000 -0.039 0.000 0.826 99 A HN 0.592 nan 8.150 nan 0.000 0.447 100 S N -0.908 114.818 115.700 0.043 0.000 2.387 100 S HA -0.117 4.353 4.470 0.000 0.000 0.230 100 S C 2.122 176.779 174.600 0.096 0.000 1.035 100 S CA 1.750 60.005 58.200 0.092 0.000 1.014 100 S CB -0.486 62.776 63.200 0.103 0.000 0.836 100 S HN 0.847 nan 8.310 nan 0.000 0.466 101 A N 1.107 123.973 122.820 0.077 0.000 1.840 101 A HA -0.021 4.299 4.320 0.000 0.000 0.214 101 A C 2.131 179.941 177.584 0.376 0.000 1.198 101 A CA 1.868 54.011 52.037 0.176 0.000 0.608 101 A CB -0.869 18.242 19.000 0.185 0.000 0.839 101 A HN 0.583 nan 8.150 nan 0.000 0.443 102 M N 0.297 120.065 119.600 0.281 0.000 2.143 102 M HA -0.261 4.219 4.480 0.000 0.000 0.258 102 M C 1.935 178.446 176.300 0.350 0.000 1.071 102 M CA 2.043 57.553 55.300 0.350 0.000 1.088 102 M CB -0.784 31.955 32.600 0.232 0.000 1.360 102 M HN 0.527 nan 8.290 nan 0.000 0.404 103 Q N -1.571 118.375 119.800 0.243 0.000 2.291 103 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 103 Q C 1.977 178.066 176.000 0.149 0.000 0.976 103 Q CA 1.663 57.577 55.803 0.185 0.000 0.875 103 Q CB -0.375 28.447 28.738 0.139 0.000 0.927 103 Q HN 0.688 nan 8.270 nan 0.000 0.450 104 F N -0.243 119.688 119.950 -0.032 0.000 2.147 104 F HA -0.089 4.438 4.527 0.000 0.000 0.291 104 F C 1.284 176.906 175.800 -0.297 0.000 1.093 104 F CA 0.757 58.612 58.000 -0.242 0.000 1.263 104 F CB -0.023 38.692 39.000 -0.475 0.000 1.036 104 F HN -0.095 nan 8.300 nan 0.000 0.481 105 F N 0.732 120.846 119.950 0.273 0.000 2.664 105 F HA -0.015 4.512 4.527 0.000 0.000 0.297 105 F C 0.834 176.634 175.800 -0.001 0.000 1.164 105 F CA 0.867 58.948 58.000 0.135 0.000 1.472 105 F CB -1.054 38.021 39.000 0.125 0.000 1.108 105 F HN -0.016 nan 8.300 nan 0.000 0.596 106 T N -2.943 111.672 114.554 0.101 0.000 3.583 106 T HA 0.281 4.631 4.350 0.000 0.000 0.266 106 T C 0.372 175.083 174.700 0.019 0.000 1.296 106 T CA -0.778 61.355 62.100 0.055 0.000 1.668 106 T CB 0.236 69.300 68.868 0.327 0.000 0.832 106 T HN 0.439 nan 8.240 nan 0.000 0.649 107 K N -0.012 120.283 120.400 -0.175 0.000 2.425 107 K HA 0.374 4.694 4.320 0.000 0.000 0.201 107 K C 2.130 178.629 176.600 -0.168 0.000 1.128 107 K CA 0.019 56.216 56.287 -0.150 0.000 1.000 107 K CB -0.235 32.092 32.500 -0.287 0.000 0.961 107 K HN 0.310 nan 8.250 nan 0.000 0.555 108 G N 0.760 109.388 108.800 -0.287 0.000 2.564 108 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 108 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 108 G C 0.758 175.542 174.900 -0.193 0.000 1.120 108 G CA 0.601 45.536 45.100 -0.275 0.000 0.752 108 G HN 0.338 nan 8.290 nan 0.000 0.558 109 Y N 0.503 120.785 120.300 -0.030 0.000 2.220 109 Y HA -0.078 4.472 4.550 0.000 0.000 0.291 109 Y C 2.954 178.843 175.900 -0.019 0.000 1.129 109 Y CA 1.137 59.233 58.100 -0.006 0.000 1.161 109 Y CB 0.094 38.557 38.460 0.005 0.000 0.997 109 Y HN 0.344 nan 8.280 nan 0.000 0.522 110 Q N 1.145 121.021 119.800 0.126 0.000 2.291 110 Q HA 0.110 4.450 4.340 0.000 0.000 0.211 110 Q C -0.759 175.242 176.000 0.003 0.000 0.925 110 Q CA 0.342 56.177 55.803 0.053 0.000 0.949 110 Q CB -0.169 28.587 28.738 0.031 0.000 1.015 110 Q HN 0.456 nan 8.270 nan 0.000 0.477 111 E N 0.727 120.917 120.200 -0.016 0.000 2.288 111 E HA 0.437 4.787 4.350 0.000 0.000 0.268 111 E C -1.161 175.408 176.600 -0.051 0.000 0.885 111 E CA -0.754 55.612 56.400 -0.056 0.000 0.767 111 E CB 2.212 31.846 29.700 -0.109 0.000 1.220 111 E HN -0.001 nan 8.360 nan 0.000 0.427 112 T N 1.756 116.278 114.554 -0.053 0.000 2.824 112 T HA 0.230 4.580 4.350 0.000 0.000 0.282 112 T C 1.205 175.865 174.700 -0.067 0.000 0.993 112 T CA -0.661 61.416 62.100 -0.040 0.000 0.967 112 T CB 0.624 69.485 68.868 -0.012 0.000 0.960 112 T HN 0.531 nan 8.240 nan 0.000 0.441 113 I N -0.122 120.407 120.570 -0.069 0.000 3.164 113 I HA -0.046 4.124 4.170 0.000 0.000 0.278 113 I C 1.426 177.518 176.117 -0.042 0.000 1.320 113 I CA 0.736 61.989 61.300 -0.079 0.000 1.422 113 I CB -0.541 37.437 38.000 -0.036 0.000 1.066 113 I HN 0.325 nan 8.210 nan 0.000 0.503 114 S N 1.173 116.856 115.700 -0.028 0.000 2.444 114 S HA -0.014 4.456 4.470 0.000 0.000 0.223 114 S C 1.343 175.929 174.600 -0.022 0.000 1.054 114 S CA 0.556 58.746 58.200 -0.017 0.000 0.947 114 S CB -0.096 63.100 63.200 -0.006 0.000 0.850 114 S HN 0.450 nan 8.310 nan 0.000 0.527 115 D N 1.457 121.841 120.400 -0.026 0.000 2.312 115 D HA 0.016 4.656 4.640 0.000 0.000 0.211 115 D C 1.652 177.930 176.300 -0.037 0.000 0.964 115 D CA 0.435 54.419 54.000 -0.026 0.000 0.877 115 D CB -0.139 40.646 40.800 -0.026 0.000 0.924 115 D HN 0.186 nan 8.370 nan 0.000 0.515 116 V N 0.404 120.287 119.914 -0.051 0.000 2.878 116 V HA -0.047 4.073 4.120 0.000 0.000 0.250 116 V C 1.699 177.760 176.094 -0.055 0.000 1.075 116 V CA 0.310 62.571 62.300 -0.065 0.000 1.096 116 V CB -0.099 31.664 31.823 -0.101 0.000 0.724 116 V HN 0.094 nan 8.190 nan 0.000 0.467 117 L N 0.575 121.771 121.223 -0.046 0.000 2.239 117 L HA 0.139 4.479 4.340 0.000 0.000 0.214 117 L C 1.014 177.870 176.870 -0.023 0.000 1.144 117 L CA 1.769 56.587 54.840 -0.035 0.000 2.496 117 L CB -0.673 41.371 42.059 -0.025 0.000 2.295 117 L HN 0.716 nan 8.230 nan 0.000 0.967 118 N N -1.034 117.659 118.700 -0.011 0.000 5.411 118 N HA -0.252 4.488 4.740 0.000 0.000 0.369 118 N C -0.714 174.797 175.510 0.002 0.000 1.223 118 N CA 0.972 54.022 53.050 -0.001 0.000 2.614 118 N CB -0.840 37.645 38.487 -0.004 0.000 0.550 118 N HN 0.658 nan 8.380 nan 0.000 0.736 119 D N -1.255 119.152 120.400 0.013 0.000 2.735 119 D HA -0.105 4.535 4.640 0.000 0.000 0.235 119 D C -0.501 175.811 176.300 0.020 0.000 1.175 119 D CA 1.549 55.560 54.000 0.019 0.000 0.683 119 D CB -1.369 39.438 40.800 0.011 0.000 1.008 119 D HN 0.940 nan 8.370 nan 0.000 0.416 120 A N 1.298 124.136 122.820 0.030 0.000 3.158 120 A HA 0.480 4.800 4.320 0.000 0.000 0.319 120 A C 0.573 178.189 177.584 0.053 0.000 1.204 120 A CA -0.626 51.426 52.037 0.026 0.000 0.992 120 A CB -0.027 18.982 19.000 0.015 0.000 1.110 120 A HN 0.273 nan 8.150 nan 0.000 0.519 121 I N 0.125 120.732 120.570 0.061 0.000 3.153 121 I HA -0.219 3.951 4.170 0.000 0.000 0.330 121 I C 0.574 176.755 176.117 0.107 0.000 1.198 121 I CA 0.934 62.290 61.300 0.093 0.000 1.475 121 I CB -0.001 38.042 38.000 0.073 0.000 1.295 121 I HN 0.565 nan 8.210 nan 0.000 0.540 122 F N 6.093 126.060 119.950 0.028 0.000 2.606 122 F HA 0.133 4.660 4.527 0.000 0.000 0.347 122 F C 1.240 177.058 175.800 0.030 0.000 1.207 122 F CA -0.069 57.949 58.000 0.030 0.000 1.306 122 F CB -0.134 38.879 39.000 0.021 0.000 1.657 122 F HN 0.601 nan 8.300 nan 0.000 0.606 123 D N 0.898 121.339 120.400 0.069 0.000 2.103 123 D HA -0.176 4.464 4.640 0.000 0.000 0.199 123 D C 1.839 178.173 176.300 0.058 0.000 0.978 123 D CA 1.840 55.885 54.000 0.075 0.000 0.829 123 D CB 0.176 40.999 40.800 0.039 0.000 0.981 123 D HN 0.669 nan 8.370 nan 0.000 0.464 124 E N -0.270 119.885 120.200 -0.075 0.000 4.201 124 E HA -0.368 3.982 4.350 0.000 0.000 0.197 124 E C -0.189 176.428 176.600 0.028 0.000 1.283 124 E CA 1.636 57.986 56.400 -0.084 0.000 2.240 124 E CB -1.489 28.190 29.700 -0.036 0.000 1.878 124 E HN 0.257 nan 8.360 nan 0.000 0.315 125 D N 0.325 120.767 120.400 0.071 0.000 2.512 125 D HA -0.033 4.607 4.640 0.000 0.000 0.283 125 D C 0.287 176.658 176.300 0.118 0.000 1.456 125 D CA 1.888 55.934 54.000 0.077 0.000 1.224 125 D CB -0.458 40.380 40.800 0.063 0.000 1.140 125 D HN 0.526 nan 8.370 nan 0.000 0.553 126 H N 1.532 120.589 119.070 -0.023 0.000 3.582 126 H HA -0.110 4.446 4.556 0.000 0.000 0.110 126 H C -0.482 174.818 175.328 -0.047 0.000 1.280 126 H CA 0.342 56.368 56.048 -0.036 0.000 1.036 126 H CB -0.122 29.610 29.762 -0.051 0.000 0.848 126 H HN 0.337 nan 8.280 nan 0.000 0.182 127 D N 1.110 121.467 120.400 -0.070 0.000 2.870 127 D HA -0.158 4.482 4.640 0.000 0.000 0.228 127 D C -0.943 175.206 176.300 -0.251 0.000 1.147 127 D CA 1.397 55.306 54.000 -0.153 0.000 0.757 127 D CB -1.929 38.829 40.800 -0.069 0.000 1.091 127 D HN 0.566 nan 8.370 nan 0.000 0.429 128 E N -0.471 119.434 120.200 -0.491 0.000 2.260 128 E HA 0.284 4.634 4.350 0.000 0.000 0.266 128 E C 0.051 176.401 176.600 -0.416 0.000 0.887 128 E CA -1.278 54.865 56.400 -0.428 0.000 0.777 128 E CB 1.273 30.732 29.700 -0.402 0.000 1.205 128 E HN 0.329 nan 8.360 nan 0.000 0.414 129 M N 3.237 122.705 119.600 -0.220 0.000 2.493 129 M HA -0.158 4.322 4.480 0.000 0.000 0.517 129 M C -1.122 175.122 176.300 -0.093 0.000 1.511 129 M CA 0.392 55.624 55.300 -0.114 0.000 0.905 129 M CB -0.241 32.361 32.600 0.003 0.000 1.906 129 M HN 0.227 nan 8.290 nan 0.000 0.522 130 V N 7.476 127.279 119.914 -0.185 0.000 2.567 130 V HA 0.560 4.680 4.120 0.000 0.000 0.289 130 V C 0.256 176.472 176.094 0.203 0.000 1.049 130 V CA -0.452 61.828 62.300 -0.032 0.000 0.969 130 V CB 1.680 33.420 31.823 -0.138 0.000 0.995 130 V HN 0.698 nan 8.190 nan 0.000 0.471 131 I N 3.591 124.305 120.570 0.239 0.000 2.607 131 I HA 0.458 4.628 4.170 0.000 0.000 0.290 131 I C -1.170 175.086 176.117 0.232 0.000 1.129 131 I CA -0.755 60.724 61.300 0.298 0.000 1.042 131 I CB 2.460 40.632 38.000 0.287 0.000 1.242 131 I HN 0.250 nan 8.210 nan 0.000 0.421 132 V N 5.629 125.680 119.914 0.228 0.000 2.340 132 V HA 0.310 4.430 4.120 0.000 0.000 0.277 132 V C -0.076 176.113 176.094 0.159 0.000 1.017 132 V CA -0.729 61.664 62.300 0.154 0.000 0.820 132 V CB 1.113 32.999 31.823 0.104 0.000 1.028 132 V HN 0.789 nan 8.190 nan 0.000 0.436 133 K N 1.818 122.322 120.400 0.173 0.000 2.132 133 K HA 0.619 4.939 4.320 0.000 0.000 0.241 133 K C 0.026 176.712 176.600 0.143 0.000 1.000 133 K CA -0.610 55.843 56.287 0.277 0.000 0.911 133 K CB 0.893 33.582 32.500 0.315 0.000 1.093 133 K HN 0.318 nan 8.250 nan 0.000 0.460 134 D N -0.185 120.273 120.400 0.096 0.000 2.945 134 D HA -0.168 4.472 4.640 0.000 0.000 0.225 134 D C -0.574 175.657 176.300 -0.116 0.000 1.158 134 D CA 0.901 54.880 54.000 -0.035 0.000 0.805 134 D CB -1.079 39.768 40.800 0.078 0.000 1.098 134 D HN 0.528 nan 8.370 nan 0.000 0.426 135 I N 1.484 121.942 120.570 -0.185 0.000 2.517 135 I HA -0.017 4.153 4.170 0.000 0.000 0.285 135 I C 1.224 177.216 176.117 -0.208 0.000 1.106 135 I CA 0.293 61.502 61.300 -0.152 0.000 1.402 135 I CB 0.454 38.373 38.000 -0.136 0.000 1.399 135 I HN -0.167 nan 8.210 nan 0.000 0.535 136 D N 7.875 128.156 120.400 -0.200 0.000 2.414 136 D HA 0.209 4.849 4.640 0.000 0.000 0.242 136 D C -0.217 175.748 176.300 -0.559 0.000 1.129 136 D CA 0.408 54.228 54.000 -0.300 0.000 0.885 136 D CB 1.492 42.166 40.800 -0.210 0.000 1.198 136 D HN 0.372 nan 8.370 nan 0.000 0.437 137 M N 3.093 122.312 119.600 -0.636 0.000 2.324 137 M HA 0.302 4.782 4.480 0.000 0.000 0.288 137 M C -2.166 173.742 176.300 -0.654 0.000 1.097 137 M CA -0.715 54.154 55.300 -0.719 0.000 0.928 137 M CB 1.607 34.014 32.600 -0.321 0.000 1.648 137 M HN 0.188 nan 8.290 nan 0.000 0.460 138 F N 1.942 121.839 119.950 -0.087 0.000 2.610 138 F HA 0.649 5.176 4.527 0.000 0.000 0.355 138 F C -0.274 175.415 175.800 -0.185 0.000 1.140 138 F CA -0.895 57.043 58.000 -0.103 0.000 1.037 138 F CB 0.732 39.745 39.000 0.021 0.000 1.287 138 F HN 0.479 nan 8.300 nan 0.000 0.457 139 S N 2.778 118.276 115.700 -0.336 0.000 2.766 139 S HA 0.801 5.271 4.470 0.000 0.000 0.307 139 S C -0.713 173.579 174.600 -0.513 0.000 1.121 139 S CA -0.719 57.164 58.200 -0.528 0.000 0.980 139 S CB 1.268 63.901 63.200 -0.945 0.000 1.159 139 S HN 0.548 nan 8.310 nan 0.000 0.546 140 M N 2.381 121.810 119.600 -0.285 0.000 2.078 140 M HA 0.285 4.765 4.480 0.000 0.000 0.320 140 M C -0.498 175.874 176.300 0.120 0.000 0.969 140 M CA -0.461 54.808 55.300 -0.052 0.000 0.929 140 M CB 0.441 33.065 32.600 0.041 0.000 1.504 140 M HN 0.852 nan 8.290 nan 0.000 0.419 141 C N 5.321 124.769 119.300 0.246 0.000 2.517 141 C HA -0.010 4.450 4.460 0.000 0.000 0.403 141 C C 1.765 176.813 174.990 0.096 0.000 1.467 141 C CA 0.296 59.452 59.018 0.231 0.000 1.542 141 C CB -0.624 27.236 27.740 0.200 0.000 2.482 141 C HN 1.014 nan 8.230 nan 0.000 0.610 142 E N 3.198 123.440 120.200 0.071 0.000 2.481 142 E HA -0.109 4.241 4.350 0.000 0.000 0.195 142 E C 1.034 177.710 176.600 0.127 0.000 1.047 142 E CA 0.880 57.345 56.400 0.108 0.000 0.867 142 E CB -0.211 29.576 29.700 0.145 0.000 0.858 142 E HN 0.984 nan 8.360 nan 0.000 0.513 143 H N -0.029 118.905 119.070 -0.227 0.000 2.399 143 H HA 0.073 4.629 4.556 0.000 0.000 0.300 143 H C 0.552 175.605 175.328 -0.457 0.000 1.048 143 H CA 0.959 56.765 56.048 -0.404 0.000 1.370 143 H CB 0.337 29.733 29.762 -0.611 0.000 1.428 143 H HN 0.384 nan 8.280 nan 0.000 0.534 144 H N -0.172 119.015 119.070 0.195 0.000 2.651 144 H HA 0.174 4.730 4.556 0.000 0.000 0.241 144 H C 0.234 175.618 175.328 0.093 0.000 1.225 144 H CA -0.213 55.906 56.048 0.118 0.000 0.942 144 H CB -0.001 29.821 29.762 0.100 0.000 1.996 144 H HN 0.162 nan 8.280 nan 0.000 0.600 145 L N 1.133 122.432 121.223 0.126 0.000 4.063 145 L HA -0.255 4.085 4.340 0.000 0.000 0.468 145 L C -0.521 176.409 176.870 0.100 0.000 1.118 145 L CA 0.395 55.300 54.840 0.108 0.000 0.814 145 L CB -1.537 40.581 42.059 0.098 0.000 1.754 145 L HN 0.150 nan 8.230 nan 0.000 0.897 146 V N -2.541 117.457 119.914 0.140 0.000 2.864 146 V HA 0.604 4.724 4.120 0.000 0.000 0.314 146 V C -2.032 174.115 176.094 0.088 0.000 1.073 146 V CA -1.896 60.467 62.300 0.105 0.000 0.956 146 V CB 1.880 33.802 31.823 0.165 0.000 1.023 146 V HN -0.079 nan 8.190 nan 0.000 0.435 147 P HA 0.468 nan 4.420 nan 0.000 0.274 147 P C -1.165 176.198 177.300 0.106 0.000 1.246 147 P CA -0.184 62.915 63.100 -0.002 0.000 0.795 147 P CB 0.351 32.021 31.700 -0.050 0.000 1.006 148 F N -1.179 118.716 119.950 -0.093 0.000 2.630 148 F HA 0.659 5.186 4.527 0.000 0.000 0.325 148 F C -1.937 173.809 175.800 -0.090 0.000 1.184 148 F CA -1.280 56.588 58.000 -0.220 0.000 1.011 148 F CB 0.537 39.084 39.000 -0.756 0.000 1.268 148 F HN -0.031 nan 8.300 nan 0.000 0.480 149 V N 3.434 123.435 119.914 0.144 0.000 2.735 149 V HA 1.036 5.156 4.120 0.000 0.000 0.310 149 V C 0.060 176.224 176.094 0.117 0.000 1.061 149 V CA -0.086 62.265 62.300 0.086 0.000 0.913 149 V CB 1.055 32.952 31.823 0.122 0.000 1.005 149 V HN 1.367 nan 8.190 nan 0.000 0.428 150 G N 3.137 111.963 108.800 0.043 0.000 2.578 150 G HA2 0.528 4.488 3.960 0.000 0.000 0.302 150 G HA3 0.528 4.488 3.960 0.000 0.000 0.302 150 G C -1.687 173.180 174.900 -0.054 0.000 1.243 150 G CA -0.767 44.357 45.100 0.041 0.000 0.843 150 G HN 0.530 nan 8.290 nan 0.000 0.486 151 K N -0.800 119.575 120.400 -0.042 0.000 2.221 151 K HA 0.760 5.080 4.320 0.000 0.000 0.243 151 K C -1.225 175.229 176.600 -0.244 0.000 0.968 151 K CA -0.758 55.433 56.287 -0.159 0.000 0.846 151 K CB 2.712 35.141 32.500 -0.118 0.000 1.141 151 K HN 0.251 nan 8.250 nan 0.000 0.434 152 V N 1.728 121.393 119.914 -0.415 0.000 2.789 152 V HA 0.348 4.468 4.120 0.000 0.000 0.311 152 V C -1.273 174.477 176.094 -0.573 0.000 1.073 152 V CA -0.987 61.109 62.300 -0.341 0.000 0.921 152 V CB 1.722 33.456 31.823 -0.149 0.000 1.009 152 V HN 0.760 nan 8.190 nan 0.000 0.426 153 H N 3.313 122.427 119.070 0.074 0.000 2.637 153 H HA 0.816 5.372 4.556 0.000 0.000 0.363 153 H C -0.942 174.521 175.328 0.225 0.000 1.131 153 H CA -0.515 55.598 56.048 0.109 0.000 1.183 153 H CB 1.978 31.764 29.762 0.040 0.000 1.637 153 H HN 0.515 nan 8.280 nan 0.000 0.531 154 I N 1.193 121.975 120.570 0.353 0.000 2.686 154 I HA 0.647 4.817 4.170 0.000 0.000 0.295 154 I C -0.039 176.329 176.117 0.418 0.000 1.114 154 I CA -0.642 60.847 61.300 0.315 0.000 1.038 154 I CB 2.583 40.649 38.000 0.110 0.000 1.238 154 I HN 0.759 nan 8.210 nan 0.000 0.420 155 G N 4.010 112.979 108.800 0.280 0.000 2.667 155 G HA2 0.754 4.714 3.960 0.000 0.000 0.298 155 G HA3 0.754 4.714 3.960 0.000 0.000 0.298 155 G C -1.877 173.022 174.900 -0.001 0.000 1.377 155 G CA -0.550 44.732 45.100 0.304 0.000 0.964 155 G HN 0.695 nan 8.290 nan 0.000 0.493 156 Y N -1.186 119.037 120.300 -0.128 0.000 2.689 156 Y HA 0.735 5.285 4.550 0.000 0.000 0.333 156 Y C -1.718 174.140 175.900 -0.069 0.000 1.208 156 Y CA -1.704 56.218 58.100 -0.297 0.000 1.055 156 Y CB 1.639 39.954 38.460 -0.242 0.000 1.304 156 Y HN 0.395 nan 8.280 nan 0.000 0.455 157 L N 3.652 124.810 121.223 -0.107 0.000 2.335 157 L HA 0.486 4.826 4.340 0.000 0.000 0.268 157 L C -2.556 174.210 176.870 -0.173 0.000 1.037 157 L CA -1.944 52.801 54.840 -0.157 0.000 0.895 157 L CB 1.240 43.294 42.059 -0.009 0.000 1.266 157 L HN 0.397 nan 8.230 nan 0.000 0.439 158 P HA 0.021 nan 4.420 nan 0.000 0.267 158 P C -0.467 176.779 177.300 -0.090 0.000 1.195 158 P CA 0.258 63.269 63.100 -0.148 0.000 0.773 158 P CB 1.020 32.584 31.700 -0.228 0.000 0.837 159 N N 1.204 119.869 118.700 -0.058 0.000 2.514 159 N HA 0.149 4.889 4.740 0.000 0.000 0.232 159 N C 1.068 176.508 175.510 -0.117 0.000 1.107 159 N CA 0.550 53.559 53.050 -0.069 0.000 1.174 159 N CB 0.075 38.533 38.487 -0.049 0.000 1.545 159 N HN 0.189 nan 8.380 nan 0.000 0.591 160 K N -0.584 119.700 120.400 -0.193 0.000 2.308 160 K HA 0.215 4.535 4.320 0.000 0.000 0.197 160 K C -0.185 175.976 176.600 -0.731 0.000 1.049 160 K CA 0.390 56.435 56.287 -0.403 0.000 0.991 160 K CB 0.470 32.753 32.500 -0.362 0.000 0.836 160 K HN 0.289 nan 8.250 nan 0.000 0.500 161 Q N 0.189 119.709 119.800 -0.465 0.000 2.301 161 Q HA 0.442 4.782 4.340 0.000 0.000 0.267 161 Q C -1.259 174.683 176.000 -0.096 0.000 1.035 161 Q CA -0.693 54.885 55.803 -0.375 0.000 0.856 161 Q CB 2.901 31.482 28.738 -0.262 0.000 1.337 161 Q HN -0.186 nan 8.270 nan 0.000 0.450 162 V N 2.135 122.035 119.914 -0.024 0.000 2.488 162 V HA 0.278 4.398 4.120 0.000 0.000 0.293 162 V C -1.085 175.064 176.094 0.092 0.000 1.027 162 V CA -0.828 61.549 62.300 0.128 0.000 0.862 162 V CB 1.397 33.292 31.823 0.120 0.000 1.008 162 V HN 0.649 nan 8.190 nan 0.000 0.428 163 L N 4.565 125.829 121.223 0.069 0.000 2.426 163 L HA 0.717 5.057 4.340 0.000 0.000 0.271 163 L C 1.061 177.948 176.870 0.029 0.000 1.169 163 L CA 0.877 55.718 54.840 0.002 0.000 0.836 163 L CB 0.882 42.889 42.059 -0.088 0.000 1.112 163 L HN 0.774 nan 8.230 nan 0.000 0.465 164 G N 3.789 112.600 108.800 0.018 0.000 2.559 164 G HA2 0.191 4.151 3.960 0.000 0.000 0.235 164 G HA3 0.191 4.151 3.960 0.000 0.000 0.235 164 G C 0.641 175.551 174.900 0.016 0.000 1.266 164 G CA -0.366 44.748 45.100 0.025 0.000 0.847 164 G HN 0.772 nan 8.290 nan 0.000 0.583 165 L N 1.324 122.565 121.223 0.030 0.000 2.109 165 L HA -0.040 4.300 4.340 0.000 0.000 0.207 165 L C 3.083 179.955 176.870 0.004 0.000 1.086 165 L CA 1.655 56.511 54.840 0.027 0.000 0.760 165 L CB -0.566 41.519 42.059 0.044 0.000 0.910 165 L HN 0.510 nan 8.230 nan 0.000 0.437 166 S N -0.629 115.072 115.700 0.002 0.000 2.440 166 S HA -0.148 4.322 4.470 0.000 0.000 0.238 166 S C 1.862 176.448 174.600 -0.024 0.000 1.010 166 S CA 1.040 59.235 58.200 -0.008 0.000 0.972 166 S CB -0.141 63.056 63.200 -0.004 0.000 0.774 166 S HN 0.323 nan 8.310 nan 0.000 0.501 167 K N 0.653 121.035 120.400 -0.031 0.000 2.323 167 K HA 0.262 4.582 4.320 0.000 0.000 0.197 167 K C 1.759 178.319 176.600 -0.067 0.000 1.043 167 K CA 0.236 56.493 56.287 -0.050 0.000 0.997 167 K CB -0.394 32.077 32.500 -0.049 0.000 0.807 167 K HN 0.307 nan 8.250 nan 0.000 0.497 168 L N 0.950 122.134 121.223 -0.065 0.000 2.093 168 L HA -0.097 4.243 4.340 0.000 0.000 0.208 168 L C 2.257 179.087 176.870 -0.066 0.000 1.085 168 L CA 1.485 56.278 54.840 -0.079 0.000 0.755 168 L CB -0.528 41.483 42.059 -0.080 0.000 0.904 168 L HN 0.058 nan 8.230 nan 0.000 0.435 169 A N -0.872 121.916 122.820 -0.054 0.000 2.168 169 A HA -0.149 4.171 4.320 0.000 0.000 0.215 169 A C 2.297 179.839 177.584 -0.070 0.000 1.152 169 A CA 1.196 53.198 52.037 -0.058 0.000 0.716 169 A CB -0.366 18.609 19.000 -0.041 0.000 0.794 169 A HN 0.285 nan 8.150 nan 0.000 0.465 170 R N 0.198 120.653 120.500 -0.075 0.000 2.075 170 R HA 0.200 4.540 4.340 0.000 0.000 0.220 170 R C 1.665 177.882 176.300 -0.137 0.000 1.118 170 R CA 1.227 57.270 56.100 -0.094 0.000 0.986 170 R CB -0.670 29.579 30.300 -0.085 0.000 0.884 170 R HN 0.455 nan 8.270 nan 0.000 0.439 171 I N 0.431 120.920 120.570 -0.134 0.000 2.248 171 I HA -0.281 3.889 4.170 0.000 0.000 0.248 171 I C 1.866 177.891 176.117 -0.153 0.000 1.107 171 I CA 1.186 62.380 61.300 -0.176 0.000 1.373 171 I CB -0.238 37.710 38.000 -0.085 0.000 1.055 171 I HN -0.014 nan 8.210 nan 0.000 0.418 172 V N 0.831 120.695 119.914 -0.083 0.000 2.490 172 V HA -0.292 3.828 4.120 0.000 0.000 0.250 172 V C 2.439 178.484 176.094 -0.083 0.000 1.061 172 V CA 2.253 64.521 62.300 -0.053 0.000 1.064 172 V CB -0.698 31.076 31.823 -0.082 0.000 0.670 172 V HN 0.552 nan 8.190 nan 0.000 0.461 173 E N 0.040 120.168 120.200 -0.120 0.000 2.230 173 E HA -0.097 4.253 4.350 0.000 0.000 0.192 173 E C 2.134 178.628 176.600 -0.178 0.000 0.987 173 E CA 0.727 57.058 56.400 -0.115 0.000 0.841 173 E CB -0.100 29.548 29.700 -0.087 0.000 0.783 173 E HN 0.608 nan 8.360 nan 0.000 0.481 174 I N 0.118 120.518 120.570 -0.284 0.000 2.394 174 I HA -0.238 3.932 4.170 0.000 0.000 0.251 174 I C 1.416 177.312 176.117 -0.367 0.000 1.136 174 I CA 1.152 62.210 61.300 -0.403 0.000 1.425 174 I CB -0.095 37.522 38.000 -0.637 0.000 1.079 174 I HN 0.238 nan 8.210 nan 0.000 0.425 175 Y N -0.554 119.685 120.300 -0.102 0.000 2.497 175 Y HA -0.032 4.518 4.550 0.000 0.000 0.265 175 Y C 2.724 178.558 175.900 -0.109 0.000 1.111 175 Y CA 0.310 58.352 58.100 -0.097 0.000 1.288 175 Y CB 0.159 38.584 38.460 -0.058 0.000 1.082 175 Y HN 0.148 nan 8.280 nan 0.000 0.536 176 S N 0.131 115.839 115.700 0.012 0.000 2.439 176 S HA -0.019 4.451 4.470 0.000 0.000 0.224 176 S C 1.146 175.694 174.600 -0.086 0.000 1.029 176 S CA 0.001 58.173 58.200 -0.046 0.000 0.946 176 S CB -0.179 62.974 63.200 -0.078 0.000 0.797 176 S HN 0.116 nan 8.310 nan 0.000 0.504 177 R N 2.237 122.667 120.500 -0.118 0.000 4.164 177 R HA 0.432 4.772 4.340 0.000 0.000 0.195 177 R C -0.046 176.061 176.300 -0.321 0.000 1.712 177 R CA 0.123 56.128 56.100 -0.158 0.000 1.457 177 R CB -0.296 29.873 30.300 -0.219 0.000 1.387 177 R HN 0.460 nan 8.270 nan 0.000 0.785 178 R N -0.203 120.137 120.500 -0.268 0.000 2.762 178 R HA 0.375 4.715 4.340 0.000 0.000 0.271 178 R C -0.994 175.294 176.300 -0.021 0.000 1.038 178 R CA -1.114 54.735 56.100 -0.419 0.000 0.906 178 R CB 1.054 31.074 30.300 -0.467 0.000 1.259 178 R HN 0.066 nan 8.270 nan 0.000 0.457 179 L N 2.740 124.072 121.223 0.182 0.000 2.283 179 L HA 0.307 4.647 4.340 0.000 0.000 0.287 179 L C 0.031 176.998 176.870 0.162 0.000 1.073 179 L CA -0.195 54.758 54.840 0.188 0.000 0.822 179 L CB 0.565 42.762 42.059 0.230 0.000 1.186 179 L HN 0.308 nan 8.230 nan 0.000 0.436 180 Q N 2.470 122.363 119.800 0.155 0.000 2.572 180 Q HA 0.725 5.065 4.340 0.000 0.000 0.284 180 Q C -0.919 175.182 176.000 0.169 0.000 1.091 180 Q CA -0.787 55.120 55.803 0.173 0.000 0.840 180 Q CB 3.156 32.025 28.738 0.219 0.000 1.433 180 Q HN 0.316 nan 8.270 nan 0.000 0.471 181 V N 0.512 120.489 119.914 0.105 0.000 2.962 181 V HA 0.206 4.326 4.120 0.000 0.000 0.313 181 V C 0.988 177.075 176.094 -0.011 0.000 1.099 181 V CA -0.634 61.635 62.300 -0.052 0.000 0.971 181 V CB 1.774 33.556 31.823 -0.068 0.000 1.028 181 V HN 0.807 nan 8.190 nan 0.000 0.430 182 Q N 1.025 120.707 119.800 -0.196 0.000 2.079 182 Q HA -0.198 4.142 4.340 0.000 0.000 0.200 182 Q C 1.620 177.618 176.000 -0.003 0.000 0.974 182 Q CA 2.336 58.071 55.803 -0.114 0.000 0.840 182 Q CB 0.144 28.747 28.738 -0.225 0.000 0.898 182 Q HN 0.887 nan 8.270 nan 0.000 0.430 183 E N 0.311 120.492 120.200 -0.031 0.000 2.086 183 E HA -0.249 4.101 4.350 0.000 0.000 0.200 183 E C 1.911 178.511 176.600 0.000 0.000 1.012 183 E CA 1.689 58.083 56.400 -0.010 0.000 0.812 183 E CB -0.219 29.471 29.700 -0.017 0.000 0.743 183 E HN 0.261 nan 8.360 nan 0.000 0.453 184 R N 0.331 120.832 120.500 0.001 0.000 2.090 184 R HA -0.034 4.306 4.340 0.000 0.000 0.228 184 R C 2.403 178.686 176.300 -0.028 0.000 1.110 184 R CA 0.789 56.881 56.100 -0.014 0.000 0.973 184 R CB -0.336 29.962 30.300 -0.004 0.000 0.869 184 R HN 0.271 nan 8.270 nan 0.000 0.440 185 L N 0.749 121.990 121.223 0.030 0.000 2.012 185 L HA -0.202 4.138 4.340 0.000 0.000 0.210 185 L C 1.833 178.710 176.870 0.012 0.000 1.073 185 L CA 1.984 56.850 54.840 0.044 0.000 0.748 185 L CB -0.511 41.639 42.059 0.152 0.000 0.891 185 L HN 0.312 nan 8.230 nan 0.000 0.431 186 T N -0.375 114.199 114.554 0.033 0.000 2.595 186 T HA -0.312 4.038 4.350 0.000 0.000 0.264 186 T C 1.805 176.497 174.700 -0.013 0.000 1.058 186 T CA 1.988 64.105 62.100 0.029 0.000 1.166 186 T CB -0.263 68.630 68.868 0.043 0.000 0.863 186 T HN 0.283 nan 8.240 nan 0.000 0.415 187 K N 0.659 121.040 120.400 -0.032 0.000 2.211 187 K HA -0.166 4.154 4.320 0.000 0.000 0.204 187 K C 2.390 178.919 176.600 -0.119 0.000 1.047 187 K CA 1.324 57.576 56.287 -0.058 0.000 0.935 187 K CB -0.056 32.413 32.500 -0.051 0.000 0.728 187 K HN 0.444 nan 8.250 nan 0.000 0.452 188 Q N 0.119 119.799 119.800 -0.200 0.000 2.123 188 Q HA -0.073 4.267 4.340 0.000 0.000 0.199 188 Q C 2.145 177.941 176.000 -0.340 0.000 0.966 188 Q CA 1.242 56.789 55.803 -0.427 0.000 0.845 188 Q CB 0.018 28.287 28.738 -0.781 0.000 0.907 188 Q HN 0.386 nan 8.270 nan 0.000 0.439 189 I N 0.791 121.295 120.570 -0.111 0.000 2.113 189 I HA -0.271 3.899 4.170 0.000 0.000 0.238 189 I C 2.530 178.655 176.117 0.014 0.000 1.070 189 I CA 0.963 62.314 61.300 0.085 0.000 1.332 189 I CB -0.668 37.382 38.000 0.085 0.000 1.044 189 I HN 0.141 nan 8.210 nan 0.000 0.402 190 A N 0.899 123.700 122.820 -0.032 0.000 1.884 190 A HA -0.218 4.102 4.320 0.000 0.000 0.219 190 A C 2.476 180.017 177.584 -0.071 0.000 1.197 190 A CA 2.423 54.423 52.037 -0.063 0.000 0.637 190 A CB -1.211 17.753 19.000 -0.060 0.000 0.827 190 A HN 0.260 nan 8.150 nan 0.000 0.450 191 V N -0.318 119.556 119.914 -0.067 0.000 2.233 191 V HA -0.271 3.849 4.120 0.000 0.000 0.247 191 V C 3.098 179.175 176.094 -0.028 0.000 1.050 191 V CA 2.189 64.454 62.300 -0.058 0.000 1.010 191 V CB -1.418 30.361 31.823 -0.074 0.000 0.637 191 V HN 0.686 nan 8.190 nan 0.000 0.444 192 A N -0.109 122.723 122.820 0.020 0.000 1.903 192 A HA -0.276 4.044 4.320 0.000 0.000 0.219 192 A C 2.189 179.777 177.584 0.007 0.000 1.191 192 A CA 2.469 54.556 52.037 0.084 0.000 0.638 192 A CB -0.722 18.444 19.000 0.277 0.000 0.823 192 A HN 0.519 nan 8.150 nan 0.000 0.451 193 I N -0.902 119.649 120.570 -0.031 0.000 2.151 193 I HA -0.275 3.895 4.170 0.000 0.000 0.243 193 I C 2.700 178.750 176.117 -0.111 0.000 1.080 193 I CA 1.971 63.206 61.300 -0.109 0.000 1.339 193 I CB -0.860 37.041 38.000 -0.166 0.000 1.039 193 I HN 0.330 nan 8.210 nan 0.000 0.409 194 T N 0.349 114.848 114.554 -0.091 0.000 2.569 194 T HA -0.214 4.136 4.350 0.000 0.000 0.263 194 T C 1.735 176.405 174.700 -0.050 0.000 1.074 194 T CA 1.633 63.687 62.100 -0.076 0.000 1.176 194 T CB -0.381 68.446 68.868 -0.069 0.000 0.863 194 T HN 0.391 nan 8.240 nan 0.000 0.410 195 E N 0.966 121.146 120.200 -0.034 0.000 2.114 195 E HA -0.215 4.135 4.350 0.000 0.000 0.199 195 E C 2.447 179.037 176.600 -0.017 0.000 1.008 195 E CA 1.262 57.651 56.400 -0.018 0.000 0.810 195 E CB -0.259 29.438 29.700 -0.006 0.000 0.739 195 E HN 0.495 nan 8.360 nan 0.000 0.456 196 A N 0.805 123.611 122.820 -0.024 0.000 1.897 196 A HA -0.061 4.259 4.320 0.000 0.000 0.215 196 A C 2.118 179.682 177.584 -0.033 0.000 1.181 196 A CA 0.848 52.869 52.037 -0.026 0.000 0.620 196 A CB -0.270 18.709 19.000 -0.034 0.000 0.821 196 A HN 0.136 nan 8.150 nan 0.000 0.443 197 L N -2.026 119.165 121.223 -0.054 0.000 2.477 197 L HA 0.120 4.460 4.340 0.000 0.000 0.220 197 L C 0.128 176.980 176.870 -0.030 0.000 1.106 197 L CA -0.071 54.740 54.840 -0.048 0.000 0.851 197 L CB -0.021 41.991 42.059 -0.078 0.000 0.994 197 L HN 0.365 nan 8.230 nan 0.000 0.462 198 R N 0.010 120.493 120.500 -0.029 0.000 3.022 198 R HA -0.159 4.181 4.340 0.000 0.000 0.248 198 R C -2.460 173.831 176.300 -0.016 0.000 0.874 198 R CA -0.041 56.046 56.100 -0.021 0.000 0.626 198 R CB -1.574 28.717 30.300 -0.014 0.000 1.255 198 R HN 0.264 nan 8.270 nan 0.000 0.496 199 P HA 0.269 nan 4.420 nan 0.000 0.287 199 P C -0.011 177.279 177.300 -0.016 0.000 1.292 199 P CA -0.347 62.761 63.100 0.014 0.000 0.879 199 P CB 1.685 33.439 31.700 0.089 0.000 1.214 200 A N 1.047 123.857 122.820 -0.017 0.000 1.930 200 A HA 0.296 4.616 4.320 0.000 0.000 0.217 200 A C 1.141 178.713 177.584 -0.020 0.000 1.175 200 A CA 1.748 53.777 52.037 -0.014 0.000 0.627 200 A CB -1.185 17.811 19.000 -0.006 0.000 0.815 200 A HN 0.750 nan 8.150 nan 0.000 0.443 201 G N -2.137 106.625 108.800 -0.065 0.000 2.768 201 G HA2 0.500 4.460 3.960 0.000 0.000 0.297 201 G HA3 0.500 4.460 3.960 0.000 0.000 0.297 201 G C -1.643 172.906 174.900 -0.584 0.000 1.430 201 G CA -0.224 44.769 45.100 -0.179 0.000 1.030 201 G HN 0.362 nan 8.290 nan 0.000 0.553 202 V N 0.356 119.858 119.914 -0.686 0.000 2.735 202 V HA 0.944 5.064 4.120 0.000 0.000 0.310 202 V C 0.444 175.981 176.094 -0.928 0.000 1.061 202 V CA -0.088 61.728 62.300 -0.807 0.000 0.913 202 V CB 2.187 33.788 31.823 -0.370 0.000 1.005 202 V HN 1.285 nan 8.190 nan 0.000 0.428 203 G N 2.643 110.865 108.800 -0.964 0.000 2.707 203 G HA2 0.643 4.603 3.960 0.000 0.000 0.299 203 G HA3 0.643 4.603 3.960 0.000 0.000 0.299 203 G C -1.750 173.111 174.900 -0.065 0.000 1.442 203 G CA -0.406 44.437 45.100 -0.429 0.000 1.009 203 G HN 0.553 nan 8.290 nan 0.000 0.515 204 V N 2.177 122.177 119.914 0.143 0.000 2.531 204 V HA 0.712 4.832 4.120 0.000 0.000 0.301 204 V C -0.416 175.851 176.094 0.290 0.000 1.034 204 V CA -0.902 61.537 62.300 0.231 0.000 0.865 204 V CB 1.657 33.536 31.823 0.094 0.000 0.995 204 V HN 0.907 nan 8.190 nan 0.000 0.424 205 V N 5.993 126.106 119.914 0.332 0.000 2.531 205 V HA 0.799 4.919 4.120 0.000 0.000 0.301 205 V C -1.183 175.051 176.094 0.233 0.000 1.034 205 V CA -0.290 62.161 62.300 0.253 0.000 0.865 205 V CB 2.131 34.080 31.823 0.209 0.000 0.995 205 V HN 0.588 nan 8.190 nan 0.000 0.424 206 V N 7.360 127.372 119.914 0.163 0.000 2.376 206 V HA 0.497 4.617 4.120 0.000 0.000 0.287 206 V C -0.169 176.005 176.094 0.133 0.000 1.015 206 V CA -0.434 61.946 62.300 0.134 0.000 0.834 206 V CB 1.552 33.444 31.823 0.116 0.000 1.001 206 V HN 1.023 nan 8.190 nan 0.000 0.428 207 E N 4.614 124.901 120.200 0.144 0.000 2.133 207 E HA 0.835 5.185 4.350 0.000 0.000 0.274 207 E C -0.569 176.117 176.600 0.144 0.000 0.930 207 E CA -0.671 55.808 56.400 0.131 0.000 0.770 207 E CB 2.352 32.129 29.700 0.128 0.000 1.104 207 E HN 0.624 nan 8.360 nan 0.000 0.403 208 A N 2.754 125.683 122.820 0.183 0.000 2.572 208 A HA 0.635 4.955 4.320 0.000 0.000 0.295 208 A C -0.437 177.331 177.584 0.307 0.000 1.072 208 A CA -0.850 51.334 52.037 0.246 0.000 0.691 208 A CB 1.798 21.017 19.000 0.365 0.000 1.291 208 A HN 0.667 nan 8.150 nan 0.000 0.404 209 T N -0.536 114.193 114.554 0.292 0.000 2.867 209 T HA 0.664 5.014 4.350 0.000 0.000 0.282 209 T C -0.457 174.490 174.700 0.412 0.000 1.000 209 T CA -0.360 61.919 62.100 0.299 0.000 1.042 209 T CB 0.601 69.570 68.868 0.170 0.000 0.973 209 T HN 0.587 nan 8.240 nan 0.000 0.465 210 H N 2.536 121.664 119.070 0.096 0.000 2.481 210 H HA 0.290 4.846 4.556 0.000 0.000 0.333 210 H C 0.373 175.757 175.328 0.093 0.000 1.066 210 H CA -1.098 55.025 56.048 0.124 0.000 1.209 210 H CB 1.800 31.593 29.762 0.051 0.000 1.445 210 H HN 0.443 nan 8.280 nan 0.000 0.488 211 M N 1.485 121.204 119.600 0.199 0.000 2.319 211 M HA -0.101 4.379 4.480 0.000 0.000 0.265 211 M C 2.007 178.361 176.300 0.090 0.000 1.068 211 M CA 0.964 56.335 55.300 0.118 0.000 1.118 211 M CB -0.149 32.502 32.600 0.085 0.000 1.395 211 M HN 0.655 nan 8.290 nan 0.000 0.435 212 C N -0.477 118.896 119.300 0.122 0.000 2.401 212 C HA -0.213 4.247 4.460 0.000 0.000 0.276 212 C C 2.564 177.551 174.990 -0.004 0.000 1.233 212 C CA 0.879 59.908 59.018 0.019 0.000 1.753 212 C CB -1.280 26.513 27.740 0.087 0.000 2.029 212 C HN 0.550 nan 8.230 nan 0.000 0.478 213 M N 0.205 119.840 119.600 0.057 0.000 2.113 213 M HA -0.077 4.403 4.480 0.000 0.000 0.252 213 M C 2.393 178.706 176.300 0.023 0.000 1.122 213 M CA 1.127 56.441 55.300 0.024 0.000 1.119 213 M CB -1.101 31.511 32.600 0.020 0.000 1.235 213 M HN 0.139 nan 8.290 nan 0.000 0.432 214 V N 0.492 120.433 119.914 0.044 0.000 2.571 214 V HA -0.345 3.775 4.120 0.000 0.000 0.264 214 V C 1.675 177.784 176.094 0.025 0.000 1.121 214 V CA 1.861 64.184 62.300 0.039 0.000 1.127 214 V CB -0.294 31.564 31.823 0.059 0.000 0.695 214 V HN 0.434 nan 8.190 nan 0.000 0.477 215 M N -1.751 117.860 119.600 0.019 0.000 3.119 215 M HA 0.274 4.754 4.480 0.000 0.000 0.160 215 M C 0.918 177.214 176.300 -0.007 0.000 1.675 215 M CA 0.021 55.325 55.300 0.007 0.000 1.577 215 M CB 0.117 32.722 32.600 0.009 0.000 0.826 215 M HN 0.166 nan 8.290 nan 0.000 0.549 216 R N 0.618 121.105 120.500 -0.022 0.000 2.944 216 R HA 0.338 4.678 4.340 0.000 0.000 0.279 216 R C 0.904 177.181 176.300 -0.038 0.000 1.048 216 R CA 0.558 56.636 56.100 -0.037 0.000 1.196 216 R CB -0.650 29.612 30.300 -0.064 0.000 1.134 216 R HN 0.669 nan 8.270 nan 0.000 0.525 217 G N -0.525 108.253 108.800 -0.038 0.000 5.206 217 G HA2 -0.352 3.608 3.960 0.000 0.000 0.328 217 G HA3 -0.352 3.608 3.960 0.000 0.000 0.328 217 G C -0.104 174.785 174.900 -0.018 0.000 1.382 217 G CA 0.922 46.004 45.100 -0.030 0.000 0.994 217 G HN 1.650 nan 8.290 nan 0.000 0.800 218 V N -2.381 117.524 119.914 -0.015 0.000 2.653 218 V HA 0.685 4.805 4.120 0.000 0.000 0.298 218 V C -0.188 175.903 176.094 -0.004 0.000 1.097 218 V CA 0.051 62.346 62.300 -0.008 0.000 0.908 218 V CB 1.158 32.976 31.823 -0.008 0.000 1.024 218 V HN 1.330 nan 8.190 nan 0.000 0.435 219 Q N 2.795 122.594 119.800 -0.001 0.000 2.546 219 Q HA 0.298 4.638 4.340 0.000 0.000 0.237 219 Q C -0.176 175.827 176.000 0.006 0.000 1.333 219 Q CA 0.599 56.405 55.803 0.004 0.000 0.877 219 Q CB -0.156 28.585 28.738 0.005 0.000 1.629 219 Q HN 0.746 nan 8.270 nan 0.000 0.549 220 K N 2.808 123.211 120.400 0.006 0.000 2.360 220 K HA 0.204 4.524 4.320 0.000 0.000 0.235 220 K C -0.407 176.200 176.600 0.012 0.000 1.077 220 K CA -0.664 55.627 56.287 0.006 0.000 1.035 220 K CB 0.530 33.029 32.500 -0.001 0.000 1.623 220 K HN 0.502 nan 8.250 nan 0.000 0.462 221 M N 1.804 121.413 119.600 0.016 0.000 2.219 221 M HA -0.030 4.450 4.480 0.000 0.000 0.307 221 M C 0.752 177.064 176.300 0.020 0.000 1.116 221 M CA 1.346 56.660 55.300 0.023 0.000 1.181 221 M CB -0.383 32.230 32.600 0.023 0.000 1.410 221 M HN 0.839 nan 8.290 nan 0.000 0.454 222 N N -0.851 117.865 118.700 0.027 0.000 1.675 222 N HA -0.211 4.529 4.740 0.000 0.000 0.210 222 N C -0.130 175.393 175.510 0.021 0.000 1.267 222 N CA 1.217 54.281 53.050 0.023 0.000 4.051 222 N CB -1.263 37.232 38.487 0.014 0.000 0.680 222 N HN 0.834 nan 8.380 nan 0.000 0.289 223 S N 2.153 117.858 115.700 0.009 0.000 3.231 223 S HA -0.181 4.289 4.470 0.000 0.000 0.170 223 S C 0.081 174.672 174.600 -0.015 0.000 0.424 223 S CA 0.977 59.170 58.200 -0.012 0.000 1.723 223 S CB -0.573 62.616 63.200 -0.018 0.000 0.872 223 S HN 0.346 nan 8.310 nan 0.000 0.408 224 K N 1.784 122.183 120.400 -0.002 0.000 2.201 224 K HA 0.338 4.658 4.320 0.000 0.000 0.278 224 K C 0.242 176.828 176.600 -0.022 0.000 1.027 224 K CA -0.252 56.045 56.287 0.017 0.000 0.909 224 K CB 0.856 33.378 32.500 0.037 0.000 1.062 224 K HN 0.597 nan 8.250 nan 0.000 0.465 225 T N 0.026 114.560 114.554 -0.034 0.000 2.829 225 T HA 0.495 4.845 4.350 0.000 0.000 0.280 225 T C -0.586 174.116 174.700 0.004 0.000 0.999 225 T CA -0.826 61.235 62.100 -0.065 0.000 0.983 225 T CB 1.339 70.091 68.868 -0.193 0.000 0.968 225 T HN 0.163 nan 8.240 nan 0.000 0.446 226 V N 3.692 123.610 119.914 0.006 0.000 2.513 226 V HA 0.771 4.891 4.120 0.000 0.000 0.299 226 V C 0.253 176.365 176.094 0.031 0.000 1.035 226 V CA -0.823 61.498 62.300 0.036 0.000 0.889 226 V CB 1.696 33.538 31.823 0.032 0.000 0.988 226 V HN 1.214 nan 8.190 nan 0.000 0.440 227 T N 0.107 114.692 114.554 0.052 0.000 2.949 227 T HA 0.612 4.962 4.350 0.000 0.000 0.300 227 T C -0.337 174.408 174.700 0.074 0.000 0.988 227 T CA -0.515 61.612 62.100 0.046 0.000 0.993 227 T CB 1.383 70.269 68.868 0.029 0.000 0.984 227 T HN 0.828 nan 8.240 nan 0.000 0.442 228 S N 1.694 117.442 115.700 0.081 0.000 2.690 228 S HA 0.839 5.309 4.470 0.000 0.000 0.291 228 S C -0.272 174.385 174.600 0.095 0.000 1.138 228 S CA -0.738 57.533 58.200 0.118 0.000 1.013 228 S CB 1.919 65.206 63.200 0.146 0.000 1.053 228 S HN 1.067 nan 8.310 nan 0.000 0.539 229 T N 2.553 117.171 114.554 0.107 0.000 3.355 229 T HA 0.438 4.788 4.350 0.000 0.000 0.324 229 T C -1.190 173.549 174.700 0.065 0.000 0.932 229 T CA -0.722 61.417 62.100 0.065 0.000 1.032 229 T CB 0.172 69.057 68.868 0.028 0.000 1.027 229 T HN 0.620 nan 8.240 nan 0.000 0.456 230 M N 5.047 124.693 119.600 0.077 0.000 2.423 230 M HA 0.635 5.115 4.480 0.000 0.000 0.335 230 M C -0.622 175.697 176.300 0.032 0.000 1.177 230 M CA -0.838 54.516 55.300 0.089 0.000 1.038 230 M CB 1.281 33.980 32.600 0.166 0.000 1.641 230 M HN 0.528 nan 8.290 nan 0.000 0.455 231 L N 0.104 121.318 121.223 -0.016 0.000 2.393 231 L HA 0.819 5.159 4.340 0.000 0.000 0.260 231 L C 0.890 177.752 176.870 -0.013 0.000 1.002 231 L CA -0.725 54.095 54.840 -0.034 0.000 0.818 231 L CB 1.941 43.949 42.059 -0.085 0.000 1.369 231 L HN 0.932 nan 8.230 nan 0.000 0.412 232 G N 0.740 109.542 108.800 0.003 0.000 2.614 232 G HA2 -0.300 3.660 3.960 0.000 0.000 0.303 232 G HA3 -0.300 3.660 3.960 0.000 0.000 0.303 232 G C 0.910 175.859 174.900 0.081 0.000 1.270 232 G CA 0.305 45.418 45.100 0.023 0.000 0.988 232 G HN 0.483 nan 8.290 nan 0.000 0.551 233 V N 0.101 120.081 119.914 0.109 0.000 2.313 233 V HA -0.254 3.866 4.120 0.000 0.000 0.253 233 V C 2.657 178.865 176.094 0.189 0.000 1.070 233 V CA 3.245 65.627 62.300 0.138 0.000 1.057 233 V CB -0.918 31.001 31.823 0.160 0.000 0.653 233 V HN 0.505 nan 8.190 nan 0.000 0.450 234 F N 0.196 120.102 119.950 -0.072 0.000 2.134 234 F HA -0.120 4.407 4.527 0.000 0.000 0.299 234 F C 2.580 178.355 175.800 -0.042 0.000 1.097 234 F CA 1.901 59.851 58.000 -0.084 0.000 1.264 234 F CB -0.722 38.183 39.000 -0.159 0.000 1.001 234 F HN 0.009 nan 8.300 nan 0.000 0.479 235 R N 0.405 121.008 120.500 0.172 0.000 2.064 235 R HA -0.133 4.207 4.340 0.000 0.000 0.228 235 R C 2.160 178.494 176.300 0.057 0.000 1.144 235 R CA 1.818 57.971 56.100 0.089 0.000 0.932 235 R CB -0.257 30.077 30.300 0.058 0.000 0.833 235 R HN 0.281 nan 8.270 nan 0.000 0.429 236 E N 0.391 120.620 120.200 0.049 0.000 1.997 236 E HA -0.196 4.154 4.350 0.000 0.000 0.201 236 E C 0.272 176.883 176.600 0.018 0.000 1.011 236 E CA 1.058 57.475 56.400 0.029 0.000 0.847 236 E CB -0.379 29.336 29.700 0.025 0.000 0.787 236 E HN 0.300 nan 8.360 nan 0.000 0.472 237 D N 1.644 122.052 120.400 0.013 0.000 2.363 237 D HA -0.026 4.614 4.640 0.000 0.000 0.263 237 D C -1.630 174.652 176.300 -0.030 0.000 1.258 237 D CA -1.596 52.399 54.000 -0.009 0.000 0.907 237 D CB 1.021 41.812 40.800 -0.016 0.000 1.107 237 D HN -0.088 nan 8.370 nan 0.000 0.495 238 P HA -0.120 nan 4.420 nan 0.000 0.225 238 P C 0.872 178.144 177.300 -0.047 0.000 1.156 238 P CA 0.513 63.595 63.100 -0.030 0.000 0.787 238 P CB 0.396 32.087 31.700 -0.014 0.000 0.802 239 K N -0.228 120.144 120.400 -0.048 0.000 2.057 239 K HA -0.033 4.287 4.320 0.000 0.000 0.206 239 K C 2.183 178.733 176.600 -0.083 0.000 1.050 239 K CA 1.298 57.554 56.287 -0.052 0.000 0.935 239 K CB -1.451 31.024 32.500 -0.042 0.000 0.715 239 K HN 0.126 nan 8.250 nan 0.000 0.439 240 T N 1.051 115.533 114.554 -0.120 0.000 2.701 240 T HA -0.099 4.251 4.350 0.000 0.000 0.263 240 T C 1.984 176.493 174.700 -0.317 0.000 1.040 240 T CA 1.011 62.982 62.100 -0.216 0.000 1.147 240 T CB -0.045 68.673 68.868 -0.250 0.000 0.865 240 T HN 0.221 nan 8.240 nan 0.000 0.426 241 R N 0.683 121.007 120.500 -0.294 0.000 2.127 241 R HA -0.131 4.209 4.340 0.000 0.000 0.238 241 R C 2.422 178.688 176.300 -0.058 0.000 1.134 241 R CA 1.636 57.602 56.100 -0.223 0.000 0.975 241 R CB -0.136 30.119 30.300 -0.076 0.000 0.865 241 R HN 0.551 nan 8.270 nan 0.000 0.447 242 E N 0.373 120.534 120.200 -0.065 0.000 2.072 242 E HA -0.239 4.111 4.350 0.000 0.000 0.191 242 E C 1.787 178.365 176.600 -0.037 0.000 0.985 242 E CA 1.315 57.693 56.400 -0.037 0.000 0.801 242 E CB 0.004 29.681 29.700 -0.039 0.000 0.750 242 E HN 0.388 nan 8.360 nan 0.000 0.452 243 E N -0.404 119.764 120.200 -0.054 0.000 2.110 243 E HA -0.213 4.137 4.350 0.000 0.000 0.193 243 E C 1.834 178.439 176.600 0.008 0.000 0.988 243 E CA 1.003 57.380 56.400 -0.038 0.000 0.804 243 E CB -0.261 29.404 29.700 -0.057 0.000 0.745 243 E HN 0.302 nan 8.360 nan 0.000 0.458 244 F N 1.523 121.357 119.950 -0.193 0.000 2.010 244 F HA -0.202 4.325 4.527 0.000 0.000 0.296 244 F C 1.935 177.692 175.800 -0.072 0.000 1.146 244 F CA 1.742 59.657 58.000 -0.142 0.000 1.181 244 F CB -0.763 38.084 39.000 -0.254 0.000 0.965 244 F HN -0.003 nan 8.300 nan 0.000 0.480 245 L N 0.037 121.158 121.223 -0.169 0.000 1.990 245 L HA -0.260 4.080 4.340 0.000 0.000 0.213 245 L C 2.200 178.944 176.870 -0.211 0.000 1.072 245 L CA 2.109 56.779 54.840 -0.284 0.000 0.755 245 L CB -1.626 40.363 42.059 -0.117 0.000 0.889 245 L HN 0.389 nan 8.230 nan 0.000 0.432 246 T N -2.472 112.011 114.554 -0.118 0.000 3.496 246 T HA 0.025 4.375 4.350 0.000 0.000 0.253 246 T C 1.001 175.647 174.700 -0.091 0.000 1.134 246 T CA 0.387 62.432 62.100 -0.092 0.000 0.993 246 T CB 0.116 68.949 68.868 -0.058 0.000 1.018 246 T HN 0.177 nan 8.240 nan 0.000 0.571 247 L N 0.181 121.328 121.223 -0.127 0.000 3.227 247 L HA 0.485 4.825 4.340 0.000 0.000 0.287 247 L C 1.437 178.230 176.870 -0.128 0.000 1.161 247 L CA 0.189 54.974 54.840 -0.092 0.000 1.048 247 L CB 0.195 42.232 42.059 -0.036 0.000 1.541 247 L HN 0.435 nan 8.230 nan 0.000 0.590 248 I N -3.569 116.851 120.570 -0.249 0.000 3.564 248 I HA 0.079 4.249 4.170 0.000 0.000 0.294 248 I C 1.828 177.783 176.117 -0.269 0.000 1.289 248 I CA 0.302 61.416 61.300 -0.309 0.000 1.325 248 I CB -0.326 37.325 38.000 -0.581 0.000 1.039 248 I HN 0.108 nan 8.210 nan 0.000 0.474 249 R N 1.995 122.379 120.500 -0.193 0.000 2.057 249 R HA 0.173 4.513 4.340 0.000 0.000 0.224 249 R C 0.676 176.927 176.300 -0.082 0.000 1.136 249 R CA 1.209 57.227 56.100 -0.137 0.000 0.968 249 R CB -0.107 30.127 30.300 -0.110 0.000 0.863 249 R HN 0.608 nan 8.270 nan 0.000 0.433 250 S N 0.000 115.661 115.700 -0.064 0.000 2.498 250 S HA 0.000 4.470 4.470 0.000 0.000 0.327 250 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 250 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517