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 2jhm_1_F DATA FIRST_RESID 81 DATA SEQUENCE ScATGPRNcK DLLDRGYFLS GWHTIYLPDc RPLTVLcDMD TDGGGWTVFQ DATA SEQUENCE RRMDGSVDFY RDWAAYKQGF GSQLGEFWLG NDNIHALTAQ GSSELRTDLV DATA SEQUENCE DFEGNHQFAK YKSFKVADEA EKYKLVLGAF VGGSAGNSLT GHNNNFFSTK DATA SEQUENCE DQDNDVSSSN cAEKFQGAWW YADcHASNLN GLYLMGPHES YANGINWSAA DATA SEQUENCE KGYKYSYKVS EMKVRPA 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 81 S HA 0.000 nan 4.470 nan 0.000 0.327 81 S C 0.000 174.098 174.600 -0.836 0.000 1.055 81 S CA 0.000 57.983 58.200 -0.362 0.000 1.107 81 S CB 0.000 63.091 63.200 -0.181 0.000 0.593 82 c N 1.254 119.378 118.600 -0.794 0.000 2.422 82 c HA 0.225 4.793 4.570 -0.003 0.000 0.279 82 c C 3.034 176.906 174.090 -0.364 0.000 1.305 82 c CA 1.784 57.682 56.329 -0.718 0.000 1.757 82 c CB -2.087 40.259 42.510 -0.274 0.000 1.962 82 c HN 1.004 nan 8.230 nan 0.000 0.499 83 A N -0.079 122.593 122.820 -0.245 0.000 1.972 83 A HA -0.111 4.207 4.320 -0.003 0.000 0.219 83 A C 2.218 179.725 177.584 -0.128 0.000 1.169 83 A CA 2.524 54.475 52.037 -0.143 0.000 0.635 83 A CB -0.767 18.172 19.000 -0.102 0.000 0.810 83 A HN 0.803 nan 8.150 nan 0.000 0.446 84 T N -4.413 110.045 114.554 -0.160 0.000 3.004 84 T HA 0.413 4.761 4.350 -0.003 0.000 0.266 84 T C 0.921 175.566 174.700 -0.091 0.000 0.986 84 T CA 0.493 62.532 62.100 -0.101 0.000 0.902 84 T CB -0.057 68.767 68.868 -0.073 0.000 1.118 84 T HN 0.468 nan 8.240 nan 0.000 0.522 85 G N 3.283 111.972 108.800 -0.184 0.000 2.569 85 G HA2 0.543 4.501 3.960 -0.003 0.000 0.249 85 G HA3 0.543 4.501 3.960 -0.003 0.000 0.249 85 G C -2.635 172.321 174.900 0.094 0.000 1.216 85 G CA -1.319 43.752 45.100 -0.048 0.000 0.845 85 G HN 0.197 nan 8.290 nan 0.000 0.568 86 P HA 0.218 nan 4.420 nan 0.000 0.275 86 P C -0.020 177.348 177.300 0.113 0.000 1.228 86 P CA -0.311 62.840 63.100 0.085 0.000 0.786 86 P CB 1.628 33.344 31.700 0.026 0.000 0.927 87 R N 1.264 121.792 120.500 0.047 0.000 2.290 87 R HA 0.135 4.473 4.340 -0.003 0.000 0.197 87 R C 0.385 176.684 176.300 -0.002 0.000 0.913 87 R CA 0.354 56.477 56.100 0.038 0.000 1.040 87 R CB -0.148 30.162 30.300 0.017 0.000 0.992 87 R HN 0.675 nan 8.270 nan 0.000 0.500 88 N N -3.285 115.398 118.700 -0.028 0.000 3.373 88 N HA 0.030 4.768 4.740 -0.003 0.000 0.275 88 N C -0.285 175.170 175.510 -0.091 0.000 1.489 88 N CA -0.771 52.248 53.050 -0.052 0.000 0.872 88 N CB 0.137 38.597 38.487 -0.045 0.000 1.555 88 N HN -0.224 nan 8.380 nan 0.000 0.500 89 c N -1.040 117.496 118.600 -0.106 0.000 2.468 89 c HA 0.150 4.719 4.570 -0.003 0.000 0.277 89 c C 2.206 176.198 174.090 -0.163 0.000 1.400 89 c CA 0.801 57.037 56.329 -0.154 0.000 1.770 89 c CB -1.197 41.239 42.510 -0.124 0.000 1.905 89 c HN 0.809 nan 8.230 nan 0.000 0.519 90 K N 1.848 122.157 120.400 -0.152 0.000 2.057 90 K HA -0.087 4.231 4.320 -0.003 0.000 0.206 90 K C 1.420 177.946 176.600 -0.124 0.000 1.050 90 K CA 1.683 57.873 56.287 -0.162 0.000 0.935 90 K CB -0.507 31.887 32.500 -0.177 0.000 0.715 90 K HN 0.314 nan 8.250 nan 0.000 0.439 91 D N 0.324 120.665 120.400 -0.098 0.000 2.123 91 D HA -0.155 4.483 4.640 -0.003 0.000 0.196 91 D C 1.885 178.144 176.300 -0.068 0.000 0.992 91 D CA 1.175 55.133 54.000 -0.070 0.000 0.833 91 D CB -0.118 40.656 40.800 -0.044 0.000 0.954 91 D HN 0.193 nan 8.370 nan 0.000 0.455 92 L N 0.011 121.170 121.223 -0.106 0.000 2.056 92 L HA -0.140 4.198 4.340 -0.003 0.000 0.207 92 L C 2.389 179.221 176.870 -0.064 0.000 1.078 92 L CA 0.425 55.209 54.840 -0.093 0.000 0.749 92 L CB -0.329 41.501 42.059 -0.381 0.000 0.901 92 L HN 0.062 nan 8.230 nan 0.000 0.433 93 L N -0.093 121.038 121.223 -0.153 0.000 2.042 93 L HA -0.248 4.090 4.340 -0.003 0.000 0.210 93 L C 1.969 178.703 176.870 -0.226 0.000 1.076 93 L CA 1.903 56.623 54.840 -0.199 0.000 0.749 93 L CB -0.644 41.329 42.059 -0.143 0.000 0.893 93 L HN 0.213 nan 8.230 nan 0.000 0.432 94 D N -0.313 120.003 120.400 -0.140 0.000 2.218 94 D HA -0.146 4.492 4.640 -0.003 0.000 0.204 94 D C 2.012 178.237 176.300 -0.125 0.000 0.976 94 D CA 1.096 55.031 54.000 -0.108 0.000 0.853 94 D CB -0.099 40.657 40.800 -0.074 0.000 0.939 94 D HN 0.425 nan 8.370 nan 0.000 0.481 95 R N -0.550 119.874 120.500 -0.126 0.000 2.320 95 R HA 0.258 4.596 4.340 -0.003 0.000 0.211 95 R C 1.098 177.192 176.300 -0.342 0.000 0.931 95 R CA 0.494 56.509 56.100 -0.142 0.000 1.071 95 R CB 0.406 30.699 30.300 -0.011 0.000 1.025 95 R HN 0.100 nan 8.270 nan 0.000 0.495 96 G N 0.414 108.899 108.800 -0.526 0.000 2.132 96 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.228 96 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.228 96 G C -0.440 173.837 174.900 -1.039 0.000 1.000 96 G CA -0.515 44.020 45.100 -0.941 0.000 0.693 96 G HN 0.359 nan 8.290 nan 0.000 0.515 97 Y N 0.098 120.032 120.300 -0.610 0.000 2.600 97 Y HA 0.526 5.074 4.550 -0.003 0.000 0.351 97 Y C 1.205 176.887 175.900 -0.363 0.000 1.042 97 Y CA -0.668 57.212 58.100 -0.367 0.000 1.333 97 Y CB 0.147 38.431 38.460 -0.293 0.000 1.172 97 Y HN 0.117 nan 8.280 nan 0.000 0.517 98 F N 0.792 120.797 119.950 0.090 0.000 2.746 98 F HA 0.185 4.713 4.527 0.002 0.000 0.297 98 F C 0.457 176.292 175.800 0.059 0.000 1.113 98 F CA -0.088 57.940 58.000 0.046 0.000 1.367 98 F CB 0.154 39.161 39.000 0.012 0.000 1.111 98 F HN 0.199 nan 8.300 nan 0.000 0.590 99 L N -0.147 121.224 121.223 0.246 0.000 2.325 99 L HA 0.360 4.698 4.340 -0.003 0.000 0.279 99 L C 0.553 177.521 176.870 0.164 0.000 1.054 99 L CA -0.741 54.206 54.840 0.179 0.000 0.804 99 L CB 1.260 43.415 42.059 0.161 0.000 1.200 99 L HN -0.186 nan 8.230 nan 0.000 0.436 100 S N 1.104 116.869 115.700 0.108 0.000 2.568 100 S HA 0.581 5.049 4.470 -0.003 0.000 0.282 100 S C 0.416 175.063 174.600 0.079 0.000 1.338 100 S CA 0.158 58.402 58.200 0.073 0.000 1.045 100 S CB 1.141 64.354 63.200 0.023 0.000 0.873 100 S HN 0.938 nan 8.310 nan 0.000 0.516 101 G N 0.703 109.521 108.800 0.031 0.000 2.320 101 G HA2 0.294 4.252 3.960 -0.003 0.000 0.297 101 G HA3 0.294 4.252 3.960 -0.003 0.000 0.297 101 G C -2.212 172.579 174.900 -0.182 0.000 1.344 101 G CA -1.163 43.908 45.100 -0.048 0.000 0.851 101 G HN 0.563 nan 8.290 nan 0.000 0.567 102 W N 0.579 121.758 121.300 -0.202 0.000 2.316 102 W HA 0.704 5.351 4.660 -0.021 0.000 0.311 102 W C 0.272 176.524 176.519 -0.445 0.000 1.217 102 W CA 0.268 57.485 57.345 -0.214 0.000 1.199 102 W CB 1.051 30.390 29.460 -0.201 0.000 1.202 102 W HN 0.590 nan 8.180 nan 0.000 0.528 103 H N -0.046 119.025 119.070 0.003 0.000 2.895 103 H HA 0.414 4.972 4.556 0.004 0.000 0.373 103 H C -0.366 174.902 175.328 -0.101 0.000 1.174 103 H CA -1.009 54.973 56.048 -0.110 0.000 1.144 103 H CB 1.419 31.027 29.762 -0.257 0.000 1.793 103 H HN 0.075 nan 8.280 nan 0.000 0.551 104 T N 3.002 117.545 114.554 -0.019 0.000 2.832 104 T HA 0.419 4.767 4.350 -0.003 0.000 0.296 104 T C 0.148 174.740 174.700 -0.179 0.000 0.968 104 T CA -0.345 61.675 62.100 -0.132 0.000 1.107 104 T CB -0.314 68.444 68.868 -0.183 0.000 0.916 104 T HN 0.422 nan 8.240 nan 0.000 0.517 105 I N -0.240 120.184 120.570 -0.243 0.000 3.067 105 I HA 0.691 4.859 4.170 -0.003 0.000 0.312 105 I C -1.469 174.407 176.117 -0.400 0.000 1.073 105 I CA -1.553 59.626 61.300 -0.201 0.000 1.016 105 I CB 1.267 39.218 38.000 -0.081 0.000 1.227 105 I HN 0.425 nan 8.210 nan 0.000 0.456 106 Y N 2.823 123.111 120.300 -0.021 0.000 2.328 106 Y HA 0.647 5.190 4.550 -0.011 0.000 0.333 106 Y C -0.148 175.741 175.900 -0.018 0.000 0.958 106 Y CA -0.600 57.491 58.100 -0.016 0.000 1.167 106 Y CB 1.371 39.823 38.460 -0.014 0.000 1.151 106 Y HN 0.418 nan 8.280 nan 0.000 0.470 107 L N 5.260 126.527 121.223 0.075 0.000 2.476 107 L HA 0.157 4.495 4.340 -0.003 0.000 0.255 107 L C -1.269 175.635 176.870 0.056 0.000 1.218 107 L CA -1.579 53.285 54.840 0.039 0.000 0.819 107 L CB 0.379 42.445 42.059 0.011 0.000 1.119 107 L HN 0.413 nan 8.230 nan 0.000 0.485 108 P HA -0.185 nan 4.420 nan 0.000 0.217 108 P C 0.375 177.692 177.300 0.029 0.000 1.148 108 P CA 1.258 64.368 63.100 0.017 0.000 0.828 108 P CB -0.017 31.679 31.700 -0.008 0.000 0.783 109 D N -2.750 117.672 120.400 0.037 0.000 2.325 109 D HA 0.022 4.660 4.640 -0.003 0.000 0.225 109 D C 0.259 176.592 176.300 0.056 0.000 1.096 109 D CA -0.523 53.502 54.000 0.041 0.000 0.844 109 D CB -1.252 39.573 40.800 0.042 0.000 0.925 109 D HN 0.106 nan 8.370 nan 0.000 0.513 110 c N -0.568 118.081 118.600 0.082 0.000 4.933 110 c HA -0.194 4.374 4.570 -0.003 0.000 0.249 110 c C 0.833 175.031 174.090 0.179 0.000 1.406 110 c CA -0.102 56.310 56.329 0.139 0.000 1.505 110 c CB -2.699 39.862 42.510 0.085 0.000 1.870 110 c HN 0.629 nan 8.230 nan 0.000 0.651 111 R N 2.440 122.999 120.500 0.099 0.000 2.458 111 R HA 0.265 4.603 4.340 -0.003 0.000 0.303 111 R C -2.083 174.217 176.300 0.001 0.000 1.013 111 R CA -0.348 55.785 56.100 0.054 0.000 1.026 111 R CB 0.633 30.950 30.300 0.028 0.000 0.948 111 R HN 0.349 nan 8.270 nan 0.000 0.417 112 P HA 0.103 nan 4.420 nan 0.000 0.280 112 P C -1.384 175.798 177.300 -0.196 0.000 1.244 112 P CA -0.374 62.547 63.100 -0.299 0.000 0.784 112 P CB 1.204 32.728 31.700 -0.293 0.000 0.913 113 L N 2.794 123.884 121.223 -0.222 0.000 2.431 113 L HA 0.459 4.797 4.340 -0.003 0.000 0.266 113 L C -0.644 176.163 176.870 -0.106 0.000 0.978 113 L CA -0.149 54.617 54.840 -0.124 0.000 0.822 113 L CB 2.080 44.090 42.059 -0.081 0.000 1.310 113 L HN 0.220 nan 8.230 nan 0.000 0.409 114 T N 4.478 119.002 114.554 -0.050 0.000 2.749 114 T HA 0.607 4.955 4.350 -0.003 0.000 0.295 114 T C -0.233 174.582 174.700 0.191 0.000 0.936 114 T CA -0.203 61.921 62.100 0.041 0.000 1.060 114 T CB 0.692 69.566 68.868 0.010 0.000 0.904 114 T HN 0.617 nan 8.240 nan 0.000 0.500 115 V N 1.900 121.915 119.914 0.167 0.000 2.914 115 V HA 0.773 4.891 4.120 -0.003 0.000 0.314 115 V C -0.716 175.150 176.094 -0.380 0.000 1.084 115 V CA -1.475 60.821 62.300 -0.005 0.000 0.963 115 V CB 1.822 33.609 31.823 -0.059 0.000 1.025 115 V HN 0.624 nan 8.190 nan 0.000 0.432 116 L N 3.673 124.283 121.223 -1.023 0.000 2.278 116 L HA 0.615 4.954 4.340 -0.003 0.000 0.287 116 L C -0.122 176.471 176.870 -0.462 0.000 1.072 116 L CA 0.211 54.302 54.840 -1.247 0.000 0.819 116 L CB 0.037 41.194 42.059 -1.503 0.000 1.176 116 L HN 0.948 nan 8.230 nan 0.000 0.435 117 c N 3.931 122.364 118.600 -0.278 0.000 2.307 117 c HA 0.365 4.933 4.570 -0.003 0.000 0.340 117 c C 0.102 174.150 174.090 -0.071 0.000 1.275 117 c CA -0.801 55.454 56.329 -0.123 0.000 1.811 117 c CB 0.475 42.910 42.510 -0.125 0.000 2.372 117 c HN 0.732 nan 8.230 nan 0.000 0.531 118 D N 3.591 123.994 120.400 0.006 0.000 2.428 118 D HA 0.256 4.894 4.640 -0.003 0.000 0.221 118 D C 0.556 176.926 176.300 0.116 0.000 1.123 118 D CA -0.306 53.721 54.000 0.046 0.000 0.869 118 D CB 0.684 41.508 40.800 0.039 0.000 1.032 118 D HN 0.346 nan 8.370 nan 0.000 0.506 119 M N 2.191 121.835 119.600 0.074 0.000 2.428 119 M HA 0.067 4.545 4.480 -0.003 0.000 0.239 119 M C 0.833 177.196 176.300 0.105 0.000 1.121 119 M CA 0.143 55.494 55.300 0.086 0.000 1.019 119 M CB -0.016 32.635 32.600 0.085 0.000 1.485 119 M HN 0.314 nan 8.290 nan 0.000 0.484 120 D N 0.376 120.827 120.400 0.084 0.000 2.490 120 D HA 0.039 4.677 4.640 -0.003 0.000 0.244 120 D C -0.038 176.287 176.300 0.042 0.000 0.979 120 D CA 0.828 54.858 54.000 0.049 0.000 0.924 120 D CB 0.533 41.339 40.800 0.009 0.000 1.075 120 D HN 0.084 nan 8.370 nan 0.000 0.488 121 T N 1.503 116.076 114.554 0.031 0.000 2.870 121 T HA 0.091 4.439 4.350 -0.003 0.000 0.300 121 T C -0.176 174.590 174.700 0.110 0.000 0.989 121 T CA 0.071 62.149 62.100 -0.037 0.000 1.139 121 T CB 0.745 69.493 68.868 -0.200 0.000 0.920 121 T HN 0.149 nan 8.240 nan 0.000 0.537 122 D N 2.001 122.420 120.400 0.032 0.000 2.735 122 D HA -0.196 4.442 4.640 -0.003 0.000 0.235 122 D C 1.224 177.668 176.300 0.239 0.000 1.175 122 D CA 1.957 56.013 54.000 0.092 0.000 0.683 122 D CB -1.302 39.511 40.800 0.021 0.000 1.008 122 D HN 1.115 nan 8.370 nan 0.000 0.416 123 G N -1.120 107.755 108.800 0.124 0.000 2.241 123 G HA2 0.075 4.033 3.960 -0.003 0.000 0.244 123 G HA3 0.075 4.033 3.960 -0.003 0.000 0.244 123 G C 1.521 176.447 174.900 0.044 0.000 0.998 123 G CA 0.684 45.822 45.100 0.064 0.000 0.621 123 G HN 1.913 nan 8.290 nan 0.000 0.519 124 G N -0.974 107.910 108.800 0.139 0.000 2.796 124 G HA2 0.440 4.398 3.960 -0.003 0.000 0.226 124 G HA3 0.440 4.398 3.960 -0.003 0.000 0.226 124 G C 1.529 176.320 174.900 -0.182 0.000 1.381 124 G CA 1.349 46.504 45.100 0.092 0.000 0.867 124 G HN 2.542 nan 8.290 nan 0.000 0.552 125 G N -2.386 106.329 108.800 -0.142 0.000 2.136 125 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.242 125 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.242 125 G C 0.380 175.090 174.900 -0.317 0.000 0.989 125 G CA 1.034 45.981 45.100 -0.256 0.000 0.682 125 G HN 1.538 nan 8.290 nan 0.000 0.522 126 W N 0.678 121.936 121.300 -0.071 0.000 2.316 126 W HA 0.583 5.240 4.660 -0.006 0.000 0.311 126 W C 0.587 177.057 176.519 -0.082 0.000 1.217 126 W CA -0.367 56.937 57.345 -0.068 0.000 1.199 126 W CB 1.057 30.469 29.460 -0.080 0.000 1.202 126 W HN 0.032 nan 8.180 nan 0.000 0.528 127 T N 3.192 117.853 114.554 0.178 0.000 2.733 127 T HA 0.324 4.672 4.350 -0.003 0.000 0.294 127 T C -0.213 174.556 174.700 0.115 0.000 0.956 127 T CA -0.620 61.531 62.100 0.085 0.000 0.987 127 T CB 0.485 69.393 68.868 0.067 0.000 0.920 127 T HN 0.084 nan 8.240 nan 0.000 0.470 128 V N 5.674 125.603 119.914 0.025 0.000 2.432 128 V HA 0.268 4.387 4.120 -0.003 0.000 0.275 128 V C 0.572 176.736 176.094 0.116 0.000 1.043 128 V CA -0.368 61.921 62.300 -0.018 0.000 0.925 128 V CB 0.158 31.959 31.823 -0.037 0.000 0.985 128 V HN 0.974 nan 8.190 nan 0.000 0.466 129 F N 1.346 121.278 119.950 -0.031 0.000 2.706 129 F HA 0.487 5.010 4.527 -0.006 0.000 0.308 129 F C 0.484 176.111 175.800 -0.288 0.000 1.095 129 F CA -0.139 57.803 58.000 -0.098 0.000 1.244 129 F CB 0.379 39.230 39.000 -0.248 0.000 1.063 129 F HN 0.432 nan 8.300 nan 0.000 0.582 130 Q N 2.047 121.499 119.800 -0.579 0.000 2.289 130 Q HA 0.430 4.768 4.340 -0.003 0.000 0.270 130 Q C -1.663 173.986 176.000 -0.585 0.000 1.038 130 Q CA -0.558 54.985 55.803 -0.432 0.000 0.812 130 Q CB 2.811 31.546 28.738 -0.006 0.000 1.300 130 Q HN 0.550 nan 8.270 nan 0.000 0.427 131 R N 3.290 123.381 120.500 -0.681 0.000 2.515 131 R HA 0.480 4.818 4.340 -0.003 0.000 0.291 131 R C -1.297 174.890 176.300 -0.188 0.000 1.046 131 R CA -0.501 55.340 56.100 -0.431 0.000 0.914 131 R CB 1.106 31.132 30.300 -0.457 0.000 1.191 131 R HN 0.537 nan 8.270 nan 0.000 0.435 132 R N 4.876 125.300 120.500 -0.126 0.000 2.670 132 R HA 0.420 4.758 4.340 -0.003 0.000 0.289 132 R C -0.046 176.274 176.300 0.032 0.000 0.965 132 R CA -0.880 55.187 56.100 -0.056 0.000 0.899 132 R CB 1.794 32.050 30.300 -0.073 0.000 1.173 132 R HN 0.782 nan 8.270 nan 0.000 0.456 133 M N -1.451 118.182 119.600 0.055 0.000 2.309 133 M HA 0.209 4.688 4.480 -0.003 0.000 0.438 133 M C -0.395 175.914 176.300 0.015 0.000 1.004 133 M CA -0.144 55.195 55.300 0.064 0.000 1.024 133 M CB 0.031 32.647 32.600 0.027 0.000 2.095 133 M HN 0.478 nan 8.290 nan 0.000 0.701 134 D N -1.154 119.097 120.400 -0.249 0.000 2.520 134 D HA 0.347 4.985 4.640 -0.003 0.000 0.386 134 D C 1.218 176.973 176.300 -0.908 0.000 1.267 134 D CA 0.564 54.317 54.000 -0.412 0.000 0.958 134 D CB -0.440 40.284 40.800 -0.126 0.000 1.462 134 D HN 0.576 nan 8.370 nan 0.000 0.438 135 G N 0.792 108.814 108.800 -1.297 0.000 2.162 135 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.260 135 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.260 135 G C 1.285 176.056 174.900 -0.215 0.000 0.976 135 G CA 1.246 45.845 45.100 -0.835 0.000 0.655 135 G HN 0.964 nan 8.290 nan 0.000 0.533 136 S N -1.588 114.030 115.700 -0.137 0.000 2.419 136 S HA 0.240 4.708 4.470 -0.003 0.000 0.233 136 S C 0.999 175.647 174.600 0.079 0.000 1.016 136 S CA 1.237 59.434 58.200 -0.006 0.000 0.974 136 S CB 0.250 63.457 63.200 0.011 0.000 0.786 136 S HN 0.984 nan 8.310 nan 0.000 0.492 137 V N 2.740 122.756 119.914 0.170 0.000 2.435 137 V HA 0.374 4.492 4.120 -0.003 0.000 0.290 137 V C -0.345 175.966 176.094 0.362 0.000 1.030 137 V CA -0.993 61.466 62.300 0.266 0.000 0.881 137 V CB 1.513 33.558 31.823 0.370 0.000 0.983 137 V HN 0.257 nan 8.190 nan 0.000 0.445 138 D N 2.781 123.306 120.400 0.208 0.000 2.371 138 D HA 0.135 4.773 4.640 -0.003 0.000 0.256 138 D C 0.153 176.562 176.300 0.183 0.000 1.193 138 D CA 0.178 54.298 54.000 0.200 0.000 0.881 138 D CB 0.741 41.581 40.800 0.066 0.000 1.143 138 D HN 0.376 nan 8.370 nan 0.000 0.473 139 F N 2.701 122.770 119.950 0.198 0.000 2.727 139 F HA 0.101 4.626 4.527 -0.004 0.000 0.302 139 F C 0.474 176.458 175.800 0.307 0.000 1.097 139 F CA -0.396 57.783 58.000 0.299 0.000 1.330 139 F CB -0.168 39.082 39.000 0.418 0.000 1.084 139 F HN 0.397 nan 8.300 nan 0.000 0.578 140 Y N 3.094 123.513 120.300 0.197 0.000 2.667 140 Y HA 0.387 4.936 4.550 -0.003 0.000 0.340 140 Y C 0.268 176.211 175.900 0.072 0.000 1.303 140 Y CA -0.791 57.402 58.100 0.155 0.000 1.769 140 Y CB -0.733 37.792 38.460 0.109 0.000 1.804 140 Y HN -0.104 nan 8.280 nan 0.000 0.451 141 R N 1.567 122.043 120.500 -0.040 0.000 2.919 141 R HA 0.304 4.642 4.340 -0.003 0.000 0.260 141 R C -0.515 175.792 176.300 0.011 0.000 1.067 141 R CA -1.008 54.993 56.100 -0.163 0.000 1.003 141 R CB 1.140 31.114 30.300 -0.542 0.000 1.192 141 R HN 0.490 nan 8.270 nan 0.000 0.488 142 D N -0.785 119.610 120.400 -0.008 0.000 2.451 142 D HA -0.062 4.576 4.640 -0.003 0.000 0.259 142 D C 0.829 177.303 176.300 0.289 0.000 1.201 142 D CA -0.606 53.461 54.000 0.112 0.000 1.028 142 D CB 0.436 41.274 40.800 0.064 0.000 1.095 142 D HN 0.529 nan 8.370 nan 0.000 0.539 143 W N 0.361 121.746 121.300 0.141 0.000 2.318 143 W HA -0.284 4.376 4.660 -0.000 0.000 0.313 143 W C 1.818 178.464 176.519 0.212 0.000 1.221 143 W CA 2.375 59.846 57.345 0.210 0.000 1.266 143 W CB -0.402 29.153 29.460 0.159 0.000 1.150 143 W HN 0.538 nan 8.180 nan 0.000 0.496 144 A N 0.694 123.693 122.820 0.298 0.000 1.902 144 A HA -0.112 4.206 4.320 -0.003 0.000 0.217 144 A C 2.147 179.780 177.584 0.082 0.000 1.181 144 A CA 2.794 54.935 52.037 0.174 0.000 0.623 144 A CB -1.323 17.770 19.000 0.156 0.000 0.818 144 A HN 0.321 nan 8.150 nan 0.000 0.443 145 A N -1.527 121.330 122.820 0.062 0.000 1.877 145 A HA -0.083 4.235 4.320 -0.003 0.000 0.216 145 A C 2.097 179.739 177.584 0.097 0.000 1.186 145 A CA 1.541 53.585 52.037 0.012 0.000 0.620 145 A CB -0.851 18.017 19.000 -0.220 0.000 0.822 145 A HN 0.578 nan 8.150 nan 0.000 0.443 146 Y N 0.123 120.467 120.300 0.073 0.000 2.293 146 Y HA -0.177 4.372 4.550 -0.002 0.000 0.291 146 Y C 2.431 178.241 175.900 -0.151 0.000 1.137 146 Y CA 1.887 59.975 58.100 -0.019 0.000 1.202 146 Y CB -0.044 38.291 38.460 -0.209 0.000 0.990 146 Y HN 0.391 nan 8.280 nan 0.000 0.537 147 K N 0.813 121.122 120.400 -0.151 0.000 2.025 147 K HA -0.242 4.076 4.320 -0.003 0.000 0.207 147 K C 1.953 178.507 176.600 -0.076 0.000 1.049 147 K CA 1.898 58.042 56.287 -0.238 0.000 0.933 147 K CB -0.131 32.294 32.500 -0.126 0.000 0.714 147 K HN 0.522 nan 8.250 nan 0.000 0.438 148 Q N -0.524 119.283 119.800 0.011 0.000 2.376 148 Q HA 0.167 4.505 4.340 -0.003 0.000 0.206 148 Q C 0.277 176.298 176.000 0.035 0.000 0.921 148 Q CA 0.453 56.273 55.803 0.028 0.000 0.911 148 Q CB 0.568 29.331 28.738 0.042 0.000 1.032 148 Q HN 0.292 nan 8.270 nan 0.000 0.510 149 G N 1.042 109.897 108.800 0.093 0.000 2.675 149 G HA2 0.040 3.998 3.960 -0.003 0.000 0.686 149 G HA3 0.040 3.998 3.960 -0.003 0.000 0.686 149 G C -0.698 174.264 174.900 0.104 0.000 1.215 149 G CA -0.437 44.695 45.100 0.054 0.000 0.777 149 G HN 0.588 nan 8.290 nan 0.000 0.638 150 F N -0.950 118.994 119.950 -0.009 0.000 2.713 150 F HA 0.923 5.449 4.527 -0.002 0.000 0.311 150 F C 0.685 176.476 175.800 -0.016 0.000 1.141 150 F CA -0.032 57.922 58.000 -0.077 0.000 0.939 150 F CB 1.190 40.068 39.000 -0.203 0.000 1.325 150 F HN 2.467 nan 8.300 nan 0.000 0.453 151 G N 0.670 109.594 108.800 0.208 0.000 2.378 151 G HA2 0.384 4.342 3.960 -0.003 0.000 0.198 151 G HA3 0.384 4.342 3.960 -0.003 0.000 0.198 151 G C -1.377 173.579 174.900 0.094 0.000 1.223 151 G CA -0.383 44.827 45.100 0.182 0.000 1.088 151 G HN 1.629 nan 8.290 nan 0.000 0.530 152 S N -1.151 114.626 115.700 0.128 0.000 2.547 152 S HA 0.567 5.035 4.470 -0.003 0.000 0.281 152 S C 0.830 175.396 174.600 -0.057 0.000 1.118 152 S CA 0.399 58.595 58.200 -0.007 0.000 0.947 152 S CB 1.835 65.053 63.200 0.029 0.000 1.053 152 S HN 0.693 nan 8.310 nan 0.000 0.482 153 Q N 2.238 121.785 119.800 -0.422 0.000 2.291 153 Q HA -0.049 4.289 4.340 -0.003 0.000 0.206 153 Q C 0.944 176.870 176.000 -0.122 0.000 0.976 153 Q CA 1.292 56.614 55.803 -0.801 0.000 0.875 153 Q CB -0.246 27.524 28.738 -1.613 0.000 0.927 153 Q HN 0.645 nan 8.270 nan 0.000 0.450 154 L N -1.159 120.028 121.223 -0.061 0.000 2.554 154 L HA 0.097 4.435 4.340 -0.003 0.000 0.226 154 L C 1.089 178.046 176.870 0.144 0.000 1.137 154 L CA 0.891 55.762 54.840 0.051 0.000 0.863 154 L CB 0.117 42.174 42.059 -0.003 0.000 0.985 154 L HN 0.172 nan 8.230 nan 0.000 0.451 155 G N -1.956 106.972 108.800 0.214 0.000 3.319 155 G HA2 0.240 4.199 3.960 -0.003 0.000 0.158 155 G HA3 0.240 4.199 3.960 -0.003 0.000 0.158 155 G C -0.946 174.164 174.900 0.349 0.000 1.205 155 G CA -0.525 44.713 45.100 0.230 0.000 1.252 155 G HN 0.044 nan 8.290 nan 0.000 0.668 156 E N 0.199 120.576 120.200 0.295 0.000 2.301 156 E HA 0.547 4.895 4.350 -0.003 0.000 0.275 156 E C -1.095 175.783 176.600 0.463 0.000 1.030 156 E CA -0.167 56.432 56.400 0.332 0.000 0.852 156 E CB 1.401 31.314 29.700 0.355 0.000 1.060 156 E HN 0.447 nan 8.360 nan 0.000 0.401 157 F N -0.734 119.419 119.950 0.338 0.000 2.741 157 F HA 0.476 5.008 4.527 0.008 0.000 0.311 157 F C -1.893 173.992 175.800 0.142 0.000 1.149 157 F CA -1.286 56.784 58.000 0.118 0.000 0.930 157 F CB 1.124 40.184 39.000 0.099 0.000 1.312 157 F HN 0.494 nan 8.300 nan 0.000 0.450 158 W N 5.178 126.219 121.300 -0.431 0.000 2.532 158 W HA 0.419 5.079 4.660 0.001 0.000 0.321 158 W C -0.326 176.149 176.519 -0.073 0.000 1.037 158 W CA -0.948 56.194 57.345 -0.338 0.000 1.220 158 W CB 2.178 31.102 29.460 -0.892 0.000 1.361 158 W HN 0.858 nan 8.180 nan 0.000 0.468 159 L N 5.386 126.474 121.223 -0.225 0.000 2.201 159 L HA 0.221 4.559 4.340 -0.003 0.000 0.212 159 L C 0.778 177.521 176.870 -0.211 0.000 1.105 159 L CA 2.304 57.097 54.840 -0.078 0.000 0.775 159 L CB -0.713 41.353 42.059 0.011 0.000 0.913 159 L HN 0.673 nan 8.230 nan 0.000 0.440 160 G N -1.331 107.214 108.800 -0.425 0.000 2.841 160 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.684 160 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.684 160 G C 0.018 174.782 174.900 -0.227 0.000 1.273 160 G CA -0.137 44.886 45.100 -0.128 0.000 0.811 160 G HN 0.091 nan 8.290 nan 0.000 0.631 161 N N 0.532 119.079 118.700 -0.254 0.000 2.188 161 N HA -0.063 4.676 4.740 -0.003 0.000 0.184 161 N C 1.684 176.917 175.510 -0.461 0.000 1.018 161 N CA 1.434 54.095 53.050 -0.648 0.000 0.858 161 N CB -0.039 37.457 38.487 -1.652 0.000 0.989 161 N HN 0.640 nan 8.380 nan 0.000 0.426 162 D N 0.863 121.122 120.400 -0.236 0.000 2.117 162 D HA -0.083 4.555 4.640 -0.003 0.000 0.197 162 D C 1.454 177.780 176.300 0.044 0.000 0.987 162 D CA 0.792 54.826 54.000 0.057 0.000 0.829 162 D CB -0.286 40.569 40.800 0.090 0.000 0.961 162 D HN 0.226 nan 8.370 nan 0.000 0.460 163 N N 0.705 119.377 118.700 -0.047 0.000 2.120 163 N HA -0.083 4.655 4.740 -0.003 0.000 0.188 163 N C 2.162 177.621 175.510 -0.086 0.000 1.024 163 N CA 0.489 53.505 53.050 -0.057 0.000 0.852 163 N CB -0.285 38.155 38.487 -0.079 0.000 1.003 163 N HN 0.289 nan 8.380 nan 0.000 0.424 164 I N 0.656 121.128 120.570 -0.163 0.000 2.226 164 I HA -0.264 3.904 4.170 -0.003 0.000 0.245 164 I C 2.478 178.538 176.117 -0.094 0.000 1.100 164 I CA 1.021 62.192 61.300 -0.216 0.000 1.374 164 I CB -0.458 37.285 38.000 -0.428 0.000 1.057 164 I HN 0.307 nan 8.210 nan 0.000 0.413 165 H N 1.633 120.650 119.070 -0.088 0.000 2.289 165 H HA -0.240 4.314 4.556 -0.003 0.000 0.296 165 H C 2.240 177.562 175.328 -0.010 0.000 1.091 165 H CA 2.022 58.066 56.048 -0.007 0.000 1.274 165 H CB 0.172 30.002 29.762 0.114 0.000 1.364 165 H HN 0.349 nan 8.280 nan 0.000 0.490 166 A N 1.165 123.888 122.820 -0.162 0.000 1.908 166 A HA -0.117 4.202 4.320 -0.003 0.000 0.218 166 A C 2.786 180.278 177.584 -0.153 0.000 1.181 166 A CA 1.357 53.282 52.037 -0.187 0.000 0.627 166 A CB -0.866 18.111 19.000 -0.039 0.000 0.818 166 A HN 0.460 nan 8.150 nan 0.000 0.445 167 L N -0.309 120.853 121.223 -0.102 0.000 2.201 167 L HA -0.097 4.241 4.340 -0.003 0.000 0.212 167 L C 2.441 179.280 176.870 -0.052 0.000 1.105 167 L CA 1.631 56.435 54.840 -0.059 0.000 0.775 167 L CB -0.198 41.842 42.059 -0.031 0.000 0.913 167 L HN 0.658 nan 8.230 nan 0.000 0.440 168 T N -5.016 109.484 114.554 -0.090 0.000 3.054 168 T HA 0.288 4.636 4.350 -0.003 0.000 0.255 168 T C 1.586 176.219 174.700 -0.113 0.000 1.035 168 T CA 0.361 62.424 62.100 -0.062 0.000 0.941 168 T CB 0.477 69.315 68.868 -0.050 0.000 1.026 168 T HN 0.163 nan 8.240 nan 0.000 0.533 169 A N 1.424 124.131 122.820 -0.188 0.000 1.855 169 A HA 0.330 4.648 4.320 -0.003 0.000 0.215 169 A C 1.815 179.346 177.584 -0.088 0.000 1.191 169 A CA 1.305 53.229 52.037 -0.187 0.000 0.613 169 A CB -1.228 17.600 19.000 -0.286 0.000 0.829 169 A HN 0.834 nan 8.150 nan 0.000 0.442 170 Q N -0.725 119.034 119.800 -0.069 0.000 2.293 170 Q HA 0.494 4.832 4.340 -0.003 0.000 0.251 170 Q C 1.068 177.053 176.000 -0.025 0.000 0.930 170 Q CA 0.447 56.227 55.803 -0.038 0.000 0.893 170 Q CB -0.369 28.350 28.738 -0.031 0.000 1.215 170 Q HN 2.346 nan 8.270 nan 0.000 0.425 171 G N 0.418 109.209 108.800 -0.016 0.000 2.552 171 G HA2 -0.071 3.887 3.960 -0.003 0.000 0.265 171 G HA3 -0.071 3.887 3.960 -0.003 0.000 0.265 171 G C 0.501 175.400 174.900 -0.000 0.000 1.234 171 G CA 0.476 45.570 45.100 -0.009 0.000 0.944 171 G HN 2.010 nan 8.290 nan 0.000 0.568 172 S N -0.814 114.891 115.700 0.008 0.000 2.614 172 S HA 0.696 5.164 4.470 -0.003 0.000 0.288 172 S C -0.431 174.196 174.600 0.045 0.000 1.137 172 S CA 0.528 58.745 58.200 0.028 0.000 0.992 172 S CB 1.427 64.645 63.200 0.029 0.000 1.026 172 S HN 1.359 nan 8.310 nan 0.000 0.486 173 S N 3.698 119.451 115.700 0.087 0.000 2.478 173 S HA 0.404 4.872 4.470 -0.003 0.000 0.312 173 S C -0.459 174.265 174.600 0.207 0.000 1.094 173 S CA -0.864 57.414 58.200 0.130 0.000 1.081 173 S CB 1.280 64.583 63.200 0.172 0.000 1.007 173 S HN 0.789 nan 8.310 nan 0.000 0.475 174 E N 1.139 121.455 120.200 0.193 0.000 2.374 174 E HA 0.313 4.661 4.350 -0.003 0.000 0.260 174 E C -0.777 176.048 176.600 0.376 0.000 1.101 174 E CA -0.542 56.027 56.400 0.283 0.000 0.907 174 E CB 0.671 30.534 29.700 0.271 0.000 1.014 174 E HN 0.313 nan 8.360 nan 0.000 0.427 175 L N 1.726 123.161 121.223 0.354 0.000 2.346 175 L HA 0.408 4.747 4.340 -0.003 0.000 0.276 175 L C -0.876 176.107 176.870 0.189 0.000 1.006 175 L CA -0.271 54.691 54.840 0.204 0.000 0.817 175 L CB 1.417 43.485 42.059 0.015 0.000 1.272 175 L HN 0.400 nan 8.230 nan 0.000 0.421 176 R N 2.538 122.986 120.500 -0.086 0.000 2.534 176 R HA 0.681 5.019 4.340 -0.003 0.000 0.301 176 R C -1.318 174.805 176.300 -0.295 0.000 0.961 176 R CA -0.410 55.504 56.100 -0.310 0.000 0.871 176 R CB 1.728 31.406 30.300 -1.035 0.000 1.170 176 R HN 0.747 nan 8.270 nan 0.000 0.446 177 T N 3.177 117.614 114.554 -0.195 0.000 2.770 177 T HA 0.298 4.646 4.350 -0.003 0.000 0.283 177 T C -1.157 173.359 174.700 -0.308 0.000 0.988 177 T CA -0.639 61.289 62.100 -0.287 0.000 0.957 177 T CB 1.082 69.734 68.868 -0.360 0.000 0.930 177 T HN 0.438 nan 8.240 nan 0.000 0.443 178 D N 3.199 123.425 120.400 -0.291 0.000 2.278 178 D HA 0.534 5.172 4.640 -0.003 0.000 0.245 178 D C -0.566 175.601 176.300 -0.222 0.000 1.052 178 D CA -0.315 53.590 54.000 -0.158 0.000 0.834 178 D CB 2.102 42.840 40.800 -0.103 0.000 1.194 178 D HN 0.334 nan 8.370 nan 0.000 0.481 179 L N 1.348 122.440 121.223 -0.218 0.000 2.401 179 L HA 0.588 4.926 4.340 -0.003 0.000 0.266 179 L C -0.731 176.120 176.870 -0.031 0.000 0.991 179 L CA -1.054 53.586 54.840 -0.333 0.000 0.818 179 L CB 2.504 44.023 42.059 -0.900 0.000 1.321 179 L HN -0.008 nan 8.230 nan 0.000 0.413 180 V N 0.448 120.404 119.914 0.070 0.000 2.577 180 V HA 0.318 4.436 4.120 -0.003 0.000 0.303 180 V C -0.732 175.504 176.094 0.238 0.000 1.042 180 V CA -0.839 61.550 62.300 0.149 0.000 0.872 180 V CB 1.921 33.771 31.823 0.045 0.000 0.998 180 V HN 0.846 nan 8.190 nan 0.000 0.423 181 D N 2.482 123.021 120.400 0.231 0.000 2.433 181 D HA 0.240 4.878 4.640 -0.003 0.000 0.255 181 D C 0.474 176.794 176.300 0.034 0.000 1.226 181 D CA -0.552 53.545 54.000 0.162 0.000 1.015 181 D CB 0.605 41.433 40.800 0.048 0.000 1.091 181 D HN 0.284 nan 8.370 nan 0.000 0.527 182 F N -1.331 118.733 119.950 0.191 0.000 2.811 182 F HA 0.136 4.662 4.527 -0.002 0.000 0.301 182 F C 1.324 177.183 175.800 0.099 0.000 1.151 182 F CA 0.263 58.335 58.000 0.121 0.000 1.412 182 F CB 0.052 39.097 39.000 0.076 0.000 1.113 182 F HN 0.238 nan 8.300 nan 0.000 0.579 183 E N -0.674 119.655 120.200 0.215 0.000 2.501 183 E HA 0.277 4.626 4.350 -0.003 0.000 0.200 183 E C 1.541 178.188 176.600 0.079 0.000 1.016 183 E CA 0.376 56.854 56.400 0.130 0.000 0.921 183 E CB 0.292 30.049 29.700 0.095 0.000 1.034 183 E HN 0.197 nan 8.360 nan 0.000 0.468 184 G N 1.027 109.869 108.800 0.070 0.000 2.159 184 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.256 184 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.256 184 G C -0.156 174.779 174.900 0.059 0.000 0.977 184 G CA -0.210 44.920 45.100 0.050 0.000 0.652 184 G HN 0.226 nan 8.290 nan 0.000 0.531 185 N N 0.889 119.628 118.700 0.065 0.000 2.444 185 N HA 0.244 4.982 4.740 -0.003 0.000 0.271 185 N C -0.424 175.154 175.510 0.114 0.000 1.069 185 N CA -0.156 52.936 53.050 0.070 0.000 0.965 185 N CB 0.699 39.206 38.487 0.034 0.000 1.092 185 N HN 0.521 nan 8.380 nan 0.000 0.476 186 H N 2.233 121.315 119.070 0.020 0.000 2.517 186 H HA 0.230 4.785 4.556 -0.002 0.000 0.317 186 H C -0.896 174.448 175.328 0.026 0.000 1.080 186 H CA -0.180 55.872 56.048 0.008 0.000 1.301 186 H CB 1.101 30.854 29.762 -0.015 0.000 1.425 186 H HN 0.471 nan 8.280 nan 0.000 0.471 187 Q N 4.043 123.522 119.800 -0.535 0.000 2.433 187 Q HA 0.375 4.713 4.340 -0.003 0.000 0.279 187 Q C -1.354 174.332 176.000 -0.523 0.000 1.105 187 Q CA -1.075 54.443 55.803 -0.475 0.000 0.815 187 Q CB 3.005 31.586 28.738 -0.261 0.000 1.403 187 Q HN 0.579 nan 8.270 nan 0.000 0.435 188 F N -1.229 118.406 119.950 -0.526 0.000 2.662 188 F HA 0.936 5.462 4.527 -0.002 0.000 0.312 188 F C -1.850 173.776 175.800 -0.289 0.000 1.113 188 F CA -1.144 56.599 58.000 -0.428 0.000 0.951 188 F CB 1.208 40.007 39.000 -0.336 0.000 1.344 188 F HN 0.565 nan 8.300 nan 0.000 0.462 189 A N 2.188 124.872 122.820 -0.225 0.000 2.449 189 A HA 0.807 5.126 4.320 -0.003 0.000 0.302 189 A C -1.489 176.132 177.584 0.062 0.000 1.048 189 A CA -0.989 50.994 52.037 -0.090 0.000 0.708 189 A CB 1.773 20.871 19.000 0.164 0.000 1.274 189 A HN 0.779 nan 8.150 nan 0.000 0.410 190 K N 0.766 121.110 120.400 -0.093 0.000 2.371 190 K HA 0.629 4.947 4.320 -0.003 0.000 0.251 190 K C -1.924 174.484 176.600 -0.320 0.000 0.934 190 K CA -0.396 55.866 56.287 -0.042 0.000 0.798 190 K CB 2.180 34.710 32.500 0.050 0.000 1.204 190 K HN 0.654 nan 8.250 nan 0.000 0.427 191 Y N 0.500 120.911 120.300 0.186 0.000 2.499 191 Y HA 0.215 4.762 4.550 -0.004 0.000 0.347 191 Y C 1.169 177.172 175.900 0.171 0.000 0.987 191 Y CA -0.894 57.330 58.100 0.207 0.000 1.044 191 Y CB 2.001 40.619 38.460 0.264 0.000 1.245 191 Y HN 0.561 nan 8.280 nan 0.000 0.461 192 K N 1.060 121.619 120.400 0.265 0.000 2.097 192 K HA -0.041 4.277 4.320 -0.003 0.000 0.206 192 K C -0.102 176.616 176.600 0.196 0.000 1.049 192 K CA 1.392 57.787 56.287 0.181 0.000 0.933 192 K CB 0.160 32.738 32.500 0.131 0.000 0.717 192 K HN 0.685 nan 8.250 nan 0.000 0.442 193 S N -1.653 114.190 115.700 0.238 0.000 2.570 193 S HA 0.566 5.034 4.470 -0.003 0.000 0.270 193 S C -1.270 173.499 174.600 0.282 0.000 1.149 193 S CA -1.078 57.250 58.200 0.213 0.000 0.837 193 S CB 1.534 64.810 63.200 0.127 0.000 1.124 193 S HN 0.160 nan 8.310 nan 0.000 0.465 194 F N 0.929 120.909 119.950 0.051 0.000 2.623 194 F HA 0.724 5.248 4.527 -0.004 0.000 0.323 194 F C -1.269 174.510 175.800 -0.035 0.000 1.158 194 F CA -0.297 57.700 58.000 -0.006 0.000 1.030 194 F CB 1.421 40.446 39.000 0.043 0.000 1.280 194 F HN 0.974 nan 8.300 nan 0.000 0.474 195 K N 5.901 125.867 120.400 -0.722 0.000 2.525 195 K HA 0.717 5.035 4.320 -0.003 0.000 0.254 195 K C -1.978 174.203 176.600 -0.699 0.000 0.934 195 K CA -0.887 55.069 56.287 -0.551 0.000 0.802 195 K CB 2.296 34.661 32.500 -0.225 0.000 1.295 195 K HN 0.630 nan 8.250 nan 0.000 0.433 196 V N 1.375 121.022 119.914 -0.445 0.000 2.513 196 V HA 0.882 5.000 4.120 -0.003 0.000 0.299 196 V C -0.076 176.122 176.094 0.173 0.000 1.035 196 V CA -0.379 61.838 62.300 -0.138 0.000 0.889 196 V CB 1.099 32.933 31.823 0.019 0.000 0.988 196 V HN 0.941 nan 8.190 nan 0.000 0.440 197 A N 4.163 127.088 122.820 0.176 0.000 2.251 197 A HA 0.592 4.910 4.320 -0.003 0.000 0.278 197 A C 0.294 177.820 177.584 -0.097 0.000 1.206 197 A CA 0.227 52.352 52.037 0.146 0.000 0.822 197 A CB -0.010 19.047 19.000 0.096 0.000 1.187 197 A HN 1.249 nan 8.150 nan 0.000 0.504 198 D N -1.295 118.825 120.400 -0.467 0.000 2.433 198 D HA 0.080 4.718 4.640 -0.003 0.000 0.255 198 D C 0.767 176.746 176.300 -0.536 0.000 1.226 198 D CA 0.108 53.671 54.000 -0.728 0.000 1.015 198 D CB 0.184 40.624 40.800 -0.600 0.000 1.091 198 D HN 0.637 nan 8.370 nan 0.000 0.527 199 E N -0.798 119.054 120.200 -0.580 0.000 2.150 199 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 199 E C 1.966 178.376 176.600 -0.315 0.000 0.985 199 E CA 0.919 56.886 56.400 -0.723 0.000 0.814 199 E CB -0.268 29.255 29.700 -0.295 0.000 0.752 199 E HN 0.538 nan 8.360 nan 0.000 0.466 200 A N 0.972 123.671 122.820 -0.201 0.000 1.978 200 A HA -0.205 4.113 4.320 -0.003 0.000 0.220 200 A C 1.816 179.329 177.584 -0.119 0.000 1.170 200 A CA 1.543 53.503 52.037 -0.128 0.000 0.636 200 A CB -0.275 18.676 19.000 -0.081 0.000 0.810 200 A HN 0.314 nan 8.150 nan 0.000 0.448 201 E N -0.309 119.835 120.200 -0.092 0.000 2.411 201 E HA 0.113 4.461 4.350 -0.003 0.000 0.204 201 E C -0.570 176.108 176.600 0.130 0.000 1.059 201 E CA -0.306 56.121 56.400 0.045 0.000 1.112 201 E CB -0.115 29.661 29.700 0.127 0.000 1.168 201 E HN 0.206 nan 8.360 nan 0.000 0.445 202 K N 0.390 120.765 120.400 -0.041 0.000 3.071 202 K HA -0.252 4.066 4.320 -0.003 0.000 0.262 202 K C -0.821 176.039 176.600 0.434 0.000 0.977 202 K CA 0.962 57.356 56.287 0.177 0.000 0.721 202 K CB -2.586 29.954 32.500 0.066 0.000 1.293 202 K HN 0.551 nan 8.250 nan 0.000 0.475 203 Y N -1.826 118.677 120.300 0.339 0.000 3.396 203 Y HA -0.305 4.244 4.550 -0.002 0.000 0.214 203 Y C 0.956 177.131 175.900 0.460 0.000 1.203 203 Y CA 1.393 59.660 58.100 0.280 0.000 1.401 203 Y CB -1.867 36.667 38.460 0.123 0.000 1.409 203 Y HN 0.301 nan 8.280 nan 0.000 0.594 204 K N 0.847 121.546 120.400 0.498 0.000 2.524 204 K HA 0.138 4.456 4.320 -0.003 0.000 0.279 204 K C 0.250 176.923 176.600 0.123 0.000 0.993 204 K CA -0.353 56.167 56.287 0.387 0.000 1.030 204 K CB 0.271 32.920 32.500 0.248 0.000 0.891 204 K HN 0.285 nan 8.250 nan 0.000 0.488 205 L N 5.611 126.767 121.223 -0.112 0.000 2.360 205 L HA 0.178 4.516 4.340 -0.003 0.000 0.276 205 L C -1.135 175.528 176.870 -0.344 0.000 1.121 205 L CA 0.109 54.606 54.840 -0.571 0.000 0.845 205 L CB 1.230 42.641 42.059 -1.080 0.000 1.143 205 L HN 0.321 nan 8.230 nan 0.000 0.452 206 V N 6.999 126.695 119.914 -0.363 0.000 2.325 206 V HA 0.399 4.517 4.120 -0.003 0.000 0.280 206 V C -0.425 175.542 176.094 -0.210 0.000 1.016 206 V CA -0.528 61.639 62.300 -0.220 0.000 0.818 206 V CB 1.120 32.854 31.823 -0.148 0.000 1.019 206 V HN 0.647 nan 8.190 nan 0.000 0.434 207 L N 4.508 125.651 121.223 -0.132 0.000 2.322 207 L HA 0.942 5.280 4.340 -0.003 0.000 0.281 207 L C 0.672 177.575 176.870 0.056 0.000 1.014 207 L CA 0.380 55.194 54.840 -0.044 0.000 0.815 207 L CB 1.731 43.728 42.059 -0.103 0.000 1.247 207 L HN 0.626 nan 8.230 nan 0.000 0.421 208 G N 2.623 111.507 108.800 0.141 0.000 2.525 208 G HA2 0.557 4.516 3.960 -0.003 0.000 0.287 208 G HA3 0.557 4.516 3.960 -0.003 0.000 0.287 208 G C -0.637 174.423 174.900 0.267 0.000 1.350 208 G CA -0.363 44.840 45.100 0.171 0.000 1.039 208 G HN 1.000 nan 8.290 nan 0.000 0.513 209 A N -0.730 122.221 122.820 0.218 0.000 2.546 209 A HA 0.354 4.672 4.320 -0.003 0.000 0.243 209 A C 0.031 177.795 177.584 0.300 0.000 1.063 209 A CA -0.322 51.855 52.037 0.232 0.000 0.757 209 A CB -0.300 18.781 19.000 0.136 0.000 0.991 209 A HN 0.735 nan 8.150 nan 0.000 0.503 210 F N 3.492 123.535 119.950 0.155 0.000 2.578 210 F HA 0.199 4.724 4.527 -0.004 0.000 0.376 210 F C 1.023 176.761 175.800 -0.103 0.000 1.085 210 F CA 0.178 58.115 58.000 -0.105 0.000 1.260 210 F CB 0.694 39.656 39.000 -0.064 0.000 1.095 210 F HN 0.296 nan 8.300 nan 0.000 0.573 211 V N 5.206 124.649 119.914 -0.785 0.000 2.575 211 V HA 0.361 4.479 4.120 -0.003 0.000 0.242 211 V C 1.195 176.757 176.094 -0.886 0.000 1.045 211 V CA 1.059 63.005 62.300 -0.591 0.000 1.065 211 V CB -0.446 31.196 31.823 -0.301 0.000 0.717 211 V HN 1.143 nan 8.190 nan 0.000 0.467 212 G N -1.816 106.046 108.800 -1.563 0.000 2.352 212 G HA2 0.540 4.498 3.960 -0.003 0.000 0.283 212 G HA3 0.540 4.498 3.960 -0.003 0.000 0.283 212 G C -0.376 174.071 174.900 -0.755 0.000 1.308 212 G CA 0.072 44.525 45.100 -1.079 0.000 0.892 212 G HN 1.296 nan 8.290 nan 0.000 0.504 213 G N -2.050 106.395 108.800 -0.591 0.000 2.402 213 G HA2 0.492 4.450 3.960 -0.003 0.000 0.666 213 G HA3 0.492 4.450 3.960 -0.003 0.000 0.666 213 G C 0.845 175.374 174.900 -0.618 0.000 1.402 213 G CA 0.686 45.076 45.100 -1.184 0.000 0.920 213 G HN 2.143 nan 8.290 nan 0.000 0.651 214 S N -0.376 114.906 115.700 -0.696 0.000 2.442 214 S HA 0.133 4.601 4.470 -0.003 0.000 0.236 214 S C 2.406 176.882 174.600 -0.207 0.000 1.007 214 S CA 1.845 59.861 58.200 -0.307 0.000 0.965 214 S CB 0.048 63.115 63.200 -0.222 0.000 0.773 214 S HN 2.037 nan 8.310 nan 0.000 0.504 215 A N 1.482 124.134 122.820 -0.281 0.000 2.123 215 A HA 0.527 4.845 4.320 -0.003 0.000 0.214 215 A C 1.520 179.221 177.584 0.194 0.000 1.152 215 A CA 0.626 52.582 52.037 -0.134 0.000 0.728 215 A CB -1.215 17.471 19.000 -0.524 0.000 0.814 215 A HN 1.408 nan 8.150 nan 0.000 0.464 216 G N -0.365 108.527 108.800 0.154 0.000 2.750 216 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.228 216 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.228 216 G C -0.356 174.593 174.900 0.083 0.000 1.367 216 G CA -0.019 45.169 45.100 0.147 0.000 0.871 216 G HN 0.837 nan 8.290 nan 0.000 0.560 217 N N 0.131 118.583 118.700 -0.414 0.000 2.546 217 N HA 0.571 5.309 4.740 -0.003 0.000 0.238 217 N C 0.342 175.631 175.510 -0.368 0.000 0.984 217 N CA 0.132 52.807 53.050 -0.625 0.000 0.935 217 N CB 0.980 38.723 38.487 -1.240 0.000 1.122 217 N HN 0.484 nan 8.380 nan 0.000 0.510 218 S N 2.715 118.088 115.700 -0.545 0.000 2.663 218 S HA 0.210 4.678 4.470 -0.003 0.000 0.243 218 S C 0.784 175.095 174.600 -0.482 0.000 1.009 218 S CA -0.308 57.399 58.200 -0.821 0.000 0.988 218 S CB 0.250 62.533 63.200 -1.528 0.000 0.896 218 S HN 0.482 nan 8.310 nan 0.000 0.502 219 L N 0.729 121.869 121.223 -0.138 0.000 2.717 219 L HA 0.304 4.642 4.340 -0.003 0.000 0.239 219 L C 1.964 178.854 176.870 0.032 0.000 1.086 219 L CA 1.149 56.010 54.840 0.036 0.000 0.897 219 L CB -0.507 41.486 42.059 -0.109 0.000 1.214 219 L HN 0.114 nan 8.230 nan 0.000 0.508 220 T N -0.619 113.963 114.554 0.046 0.000 2.803 220 T HA -0.119 4.229 4.350 -0.003 0.000 0.269 220 T C 1.611 176.312 174.700 0.002 0.000 1.052 220 T CA 1.311 63.441 62.100 0.050 0.000 1.136 220 T CB -0.558 68.372 68.868 0.104 0.000 0.864 220 T HN 0.500 nan 8.240 nan 0.000 0.467 221 G N 0.098 108.874 108.800 -0.039 0.000 2.586 221 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.215 221 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.215 221 G C 1.146 175.906 174.900 -0.233 0.000 1.128 221 G CA 0.359 45.379 45.100 -0.134 0.000 0.774 221 G HN 0.561 nan 8.290 nan 0.000 0.543 222 H N -0.745 118.346 119.070 0.034 0.000 2.622 222 H HA 0.096 4.650 4.556 -0.002 0.000 0.269 222 H C 0.682 175.983 175.328 -0.044 0.000 0.977 222 H CA -0.393 55.688 56.048 0.056 0.000 1.179 222 H CB 0.284 30.115 29.762 0.115 0.000 1.458 222 H HN 0.289 nan 8.280 nan 0.000 0.531 223 N N 1.909 120.608 118.700 -0.002 0.000 2.353 223 N HA -0.151 4.587 4.740 -0.003 0.000 0.248 223 N C 0.666 176.135 175.510 -0.068 0.000 1.240 223 N CA 0.617 53.627 53.050 -0.068 0.000 0.862 223 N CB 0.230 38.689 38.487 -0.047 0.000 1.086 223 N HN 0.134 nan 8.380 nan 0.000 0.453 224 N N 0.663 119.297 118.700 -0.109 0.000 2.828 224 N HA -0.236 4.502 4.740 -0.003 0.000 0.248 224 N C -1.522 173.877 175.510 -0.184 0.000 1.044 224 N CA 0.753 53.724 53.050 -0.132 0.000 0.851 224 N CB -1.428 36.994 38.487 -0.108 0.000 1.136 224 N HN 0.631 nan 8.380 nan 0.000 0.572 225 N N 0.125 118.779 118.700 -0.077 0.000 2.473 225 N HA 0.256 4.994 4.740 -0.003 0.000 0.291 225 N C -0.056 175.540 175.510 0.143 0.000 1.083 225 N CA -0.202 52.835 53.050 -0.021 0.000 0.951 225 N CB 0.333 38.938 38.487 0.197 0.000 1.164 225 N HN 0.084 nan 8.380 nan 0.000 0.480 226 F N 0.771 120.910 119.950 0.314 0.000 2.490 226 F HA 0.101 4.626 4.527 -0.004 0.000 0.336 226 F C 1.122 177.213 175.800 0.485 0.000 1.178 226 F CA -0.492 57.741 58.000 0.388 0.000 1.301 226 F CB 0.392 39.558 39.000 0.276 0.000 1.175 226 F HN 0.352 nan 8.300 nan 0.000 0.593 227 F N 1.215 121.508 119.950 0.573 0.000 2.429 227 F HA 0.317 4.844 4.527 -0.001 0.000 0.348 227 F C 0.134 176.184 175.800 0.418 0.000 1.109 227 F CA 0.068 58.179 58.000 0.186 0.000 1.232 227 F CB 0.559 39.566 39.000 0.010 0.000 1.157 227 F HN 0.247 nan 8.300 nan 0.000 0.564 228 S N 2.143 117.735 115.700 -0.179 0.000 2.548 228 S HA 0.664 5.132 4.470 -0.003 0.000 0.286 228 S C -0.571 173.990 174.600 -0.064 0.000 1.098 228 S CA -0.723 57.558 58.200 0.135 0.000 0.930 228 S CB 1.897 65.243 63.200 0.244 0.000 1.070 228 S HN 0.780 nan 8.310 nan 0.000 0.480 229 T N -1.401 113.279 114.554 0.209 0.000 2.888 229 T HA 0.453 4.801 4.350 -0.003 0.000 0.288 229 T C 1.075 175.839 174.700 0.108 0.000 1.063 229 T CA -1.083 61.090 62.100 0.121 0.000 1.010 229 T CB 1.174 70.198 68.868 0.260 0.000 1.214 229 T HN 0.599 nan 8.240 nan 0.000 0.533 230 K N 0.623 121.034 120.400 0.018 0.000 2.113 230 K HA -0.195 4.123 4.320 -0.003 0.000 0.208 230 K C 1.080 177.689 176.600 0.016 0.000 1.047 230 K CA 2.172 58.456 56.287 -0.005 0.000 0.928 230 K CB -0.551 31.834 32.500 -0.191 0.000 0.716 230 K HN 0.740 nan 8.250 nan 0.000 0.446 231 D N -0.002 120.418 120.400 0.033 0.000 2.349 231 D HA -0.068 4.570 4.640 -0.003 0.000 0.214 231 D C 0.077 176.383 176.300 0.011 0.000 1.063 231 D CA 0.147 54.164 54.000 0.028 0.000 0.847 231 D CB 0.226 41.049 40.800 0.038 0.000 0.933 231 D HN 0.361 nan 8.370 nan 0.000 0.513 232 Q N 0.866 120.688 119.800 0.038 0.000 2.589 232 Q HA 0.132 4.470 4.340 -0.003 0.000 0.245 232 Q C -1.844 174.152 176.000 -0.007 0.000 0.931 232 Q CA -0.547 55.212 55.803 -0.072 0.000 0.730 232 Q CB 1.194 29.742 28.738 -0.317 0.000 1.315 232 Q HN -0.100 nan 8.270 nan 0.000 0.469 233 D N 2.722 123.112 120.400 -0.016 0.000 2.380 233 D HA 0.158 4.796 4.640 -0.003 0.000 0.230 233 D C -0.309 176.017 176.300 0.043 0.000 1.154 233 D CA -0.049 53.976 54.000 0.041 0.000 0.859 233 D CB 0.734 41.550 40.800 0.028 0.000 1.045 233 D HN 0.481 nan 8.370 nan 0.000 0.495 234 N N 3.025 121.800 118.700 0.126 0.000 2.235 234 N HA 0.059 4.797 4.740 -0.003 0.000 0.231 234 N C -0.338 175.385 175.510 0.355 0.000 1.177 234 N CA -0.321 52.848 53.050 0.198 0.000 0.874 234 N CB 0.532 39.135 38.487 0.192 0.000 1.097 234 N HN 0.546 nan 8.380 nan 0.000 0.518 235 D N -0.484 120.079 120.400 0.273 0.000 2.414 235 D HA 0.074 4.712 4.640 -0.003 0.000 0.259 235 D C 1.169 177.601 176.300 0.220 0.000 1.269 235 D CA -0.580 53.591 54.000 0.284 0.000 1.028 235 D CB 0.660 41.631 40.800 0.284 0.000 1.093 235 D HN -0.104 nan 8.370 nan 0.000 0.545 236 V N -3.142 116.882 119.914 0.183 0.000 2.993 236 V HA 0.357 4.475 4.120 -0.003 0.000 0.377 236 V C 0.115 176.270 176.094 0.102 0.000 1.318 236 V CA -0.461 61.916 62.300 0.128 0.000 1.312 236 V CB -0.739 31.142 31.823 0.096 0.000 1.342 236 V HN 0.474 nan 8.190 nan 0.000 0.544 237 S N -0.217 115.547 115.700 0.106 0.000 2.537 237 S HA 0.523 4.991 4.470 -0.003 0.000 0.301 237 S C 1.145 175.781 174.600 0.060 0.000 1.092 237 S CA 0.137 58.385 58.200 0.081 0.000 1.048 237 S CB 2.179 65.435 63.200 0.092 0.000 1.053 237 S HN 0.459 nan 8.310 nan 0.000 0.501 238 S N 1.998 117.724 115.700 0.043 0.000 2.447 238 S HA -0.011 4.457 4.470 -0.003 0.000 0.233 238 S C 1.045 175.656 174.600 0.020 0.000 1.006 238 S CA 0.765 58.982 58.200 0.028 0.000 0.957 238 S CB -0.293 62.919 63.200 0.019 0.000 0.773 238 S HN 0.856 nan 8.310 nan 0.000 0.507 239 S N 1.404 117.117 115.700 0.022 0.000 2.681 239 S HA 0.287 4.755 4.470 -0.003 0.000 0.270 239 S C -0.337 174.265 174.600 0.003 0.000 1.209 239 S CA -0.916 57.285 58.200 0.001 0.000 0.988 239 S CB 0.534 63.730 63.200 -0.007 0.000 1.006 239 S HN 0.360 nan 8.310 nan 0.000 0.558 240 N N -0.451 118.233 118.700 -0.027 0.000 2.678 240 N HA 0.245 4.983 4.740 -0.003 0.000 0.231 240 N C 0.577 176.037 175.510 -0.084 0.000 1.038 240 N CA -0.685 52.349 53.050 -0.028 0.000 0.932 240 N CB 0.010 38.484 38.487 -0.021 0.000 1.176 240 N HN 0.597 nan 8.380 nan 0.000 0.511 241 c N 2.243 120.781 118.600 -0.103 0.000 2.413 241 c HA -0.158 4.410 4.570 -0.003 0.000 0.276 241 c C 2.705 176.492 174.090 -0.506 0.000 1.248 241 c CA 1.180 57.356 56.329 -0.255 0.000 1.742 241 c CB -1.298 40.995 42.510 -0.362 0.000 2.017 241 c HN 0.908 nan 8.230 nan 0.000 0.481 242 A N 0.351 122.924 122.820 -0.411 0.000 1.933 242 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 242 A C 2.048 179.695 177.584 0.107 0.000 1.175 242 A CA 1.707 53.692 52.037 -0.086 0.000 0.628 242 A CB -0.511 18.591 19.000 0.171 0.000 0.814 242 A HN 0.723 nan 8.150 nan 0.000 0.444 243 E N -0.662 119.571 120.200 0.055 0.000 2.046 243 E HA -0.168 4.180 4.350 -0.003 0.000 0.190 243 E C 2.105 178.644 176.600 -0.101 0.000 0.982 243 E CA 1.256 57.712 56.400 0.093 0.000 0.800 243 E CB -0.117 29.610 29.700 0.046 0.000 0.756 243 E HN 0.622 nan 8.360 nan 0.000 0.449 244 K N 0.003 120.245 120.400 -0.262 0.000 2.097 244 K HA -0.103 4.215 4.320 -0.003 0.000 0.205 244 K C 0.841 176.956 176.600 -0.809 0.000 1.050 244 K CA 1.099 57.032 56.287 -0.589 0.000 0.938 244 K CB 0.107 32.120 32.500 -0.811 0.000 0.718 244 K HN 0.027 nan 8.250 nan 0.000 0.442 245 F N 0.984 120.890 119.950 -0.074 0.000 2.654 245 F HA 0.253 4.778 4.527 -0.004 0.000 0.303 245 F C -0.265 175.530 175.800 -0.009 0.000 1.099 245 F CA -0.484 57.510 58.000 -0.010 0.000 1.270 245 F CB 0.618 39.677 39.000 0.098 0.000 1.024 245 F HN -0.073 nan 8.300 nan 0.000 0.548 246 Q N 0.763 120.579 119.800 0.027 0.000 2.459 246 Q HA -0.158 4.180 4.340 -0.003 0.000 0.322 246 Q C 0.308 176.413 176.000 0.175 0.000 1.427 246 Q CA 1.015 56.741 55.803 -0.129 0.000 0.861 246 Q CB -1.628 26.908 28.738 -0.337 0.000 1.137 246 Q HN 0.684 nan 8.270 nan 0.000 0.394 247 G N -1.403 107.635 108.800 0.398 0.000 2.753 247 G HA2 0.868 4.826 3.960 -0.003 0.000 0.303 247 G HA3 0.868 4.826 3.960 -0.003 0.000 0.303 247 G C -1.780 173.299 174.900 0.298 0.000 1.242 247 G CA 0.045 45.367 45.100 0.369 0.000 0.810 247 G HN 0.668 nan 8.290 nan 0.000 0.515 248 A N -1.036 121.787 122.820 0.004 0.000 2.459 248 A HA 0.779 5.097 4.320 -0.003 0.000 0.296 248 A C -1.479 175.649 177.584 -0.760 0.000 1.039 248 A CA -0.338 51.403 52.037 -0.492 0.000 0.698 248 A CB 1.032 19.330 19.000 -1.171 0.000 1.261 248 A HN 1.207 nan 8.150 nan 0.000 0.405 249 W N 2.099 122.359 121.300 -1.735 0.000 2.929 249 W HA 0.291 4.949 4.660 -0.004 0.000 0.363 249 W C -1.292 174.380 176.519 -1.412 0.000 1.168 249 W CA -0.741 55.608 57.345 -1.661 0.000 1.163 249 W CB 0.780 29.290 29.460 -1.584 0.000 1.455 249 W HN 0.751 nan 8.180 nan 0.000 0.568 250 W N 3.850 124.749 121.300 -0.669 0.000 1.395 250 W HA 0.167 4.824 4.660 -0.005 0.000 0.451 250 W C -0.546 176.062 176.519 0.149 0.000 0.619 250 W CA -0.267 56.969 57.345 -0.181 0.000 2.212 250 W CB -1.184 28.191 29.460 -0.141 0.000 1.537 250 W HN 0.071 nan 8.180 nan 0.000 0.275 251 Y N 0.790 121.320 120.300 0.383 0.000 2.702 251 Y HA 0.061 4.610 4.550 -0.003 0.000 0.336 251 Y C 1.241 177.366 175.900 0.375 0.000 1.235 251 Y CA 0.470 58.855 58.100 0.475 0.000 1.492 251 Y CB 0.626 39.278 38.460 0.319 0.000 1.308 251 Y HN 0.227 nan 8.280 nan 0.000 0.589 252 A N 1.589 124.706 122.820 0.495 0.000 2.930 252 A HA 0.199 4.517 4.320 -0.003 0.000 0.213 252 A C -0.127 177.579 177.584 0.203 0.000 2.276 252 A CA 0.694 52.876 52.037 0.242 0.000 1.182 252 A CB 0.112 19.151 19.000 0.065 0.000 1.301 252 A HN 0.627 nan 8.150 nan 0.000 0.481 253 D N -1.820 118.660 120.400 0.134 0.000 2.846 253 D HA 0.361 4.999 4.640 -0.003 0.000 0.279 253 D C -0.158 176.173 176.300 0.052 0.000 1.222 253 D CA -0.259 53.803 54.000 0.104 0.000 0.769 253 D CB 0.399 41.240 40.800 0.070 0.000 1.299 253 D HN 0.162 nan 8.370 nan 0.000 0.537 254 c N 0.555 119.175 118.600 0.033 0.000 2.378 254 c HA 0.359 4.927 4.570 -0.003 0.000 0.389 254 c C 0.372 174.690 174.090 0.381 0.000 1.394 254 c CA 0.252 56.687 56.329 0.176 0.000 2.275 254 c CB -0.448 42.154 42.510 0.153 0.000 2.567 254 c HN 0.755 nan 8.230 nan 0.000 0.556 255 H N -2.734 116.427 119.070 0.151 0.000 3.037 255 H HA 0.637 5.191 4.556 -0.002 0.000 0.336 255 H C -0.229 175.253 175.328 0.257 0.000 1.323 255 H CA 0.030 56.288 56.048 0.350 0.000 1.159 255 H CB 0.814 30.874 29.762 0.497 0.000 1.882 255 H HN -0.113 nan 8.280 nan 0.000 0.535 256 A N 1.273 124.421 122.820 0.546 0.000 2.167 256 A HA 0.408 4.726 4.320 -0.003 0.000 0.208 256 A C 0.204 177.877 177.584 0.148 0.000 1.198 256 A CA 0.762 52.947 52.037 0.245 0.000 0.863 256 A CB -0.190 18.803 19.000 -0.012 0.000 0.904 256 A HN 0.962 nan 8.150 nan 0.000 0.484 257 S N -0.888 114.963 115.700 0.250 0.000 2.599 257 S HA 0.649 5.117 4.470 -0.003 0.000 0.287 257 S C -0.832 173.224 174.600 -0.906 0.000 1.105 257 S CA -0.661 57.398 58.200 -0.235 0.000 0.899 257 S CB 1.560 64.623 63.200 -0.227 0.000 1.100 257 S HN 0.109 nan 8.310 nan 0.000 0.482 258 N N 0.507 118.570 118.700 -1.061 0.000 2.605 258 N HA 0.269 5.007 4.740 -0.003 0.000 0.265 258 N C -0.082 174.900 175.510 -0.879 0.000 1.625 258 N CA -0.163 52.108 53.050 -1.299 0.000 0.862 258 N CB -0.232 37.619 38.487 -1.061 0.000 1.415 258 N HN 0.667 nan 8.380 nan 0.000 0.513 259 L N -0.674 119.888 121.223 -1.103 0.000 2.465 259 L HA 0.128 4.466 4.340 -0.003 0.000 0.224 259 L C 0.657 177.406 176.870 -0.202 0.000 1.145 259 L CA 0.539 55.143 54.840 -0.393 0.000 0.834 259 L CB -0.057 41.961 42.059 -0.069 0.000 0.944 259 L HN 0.238 nan 8.230 nan 0.000 0.451 260 N N 0.513 119.101 118.700 -0.187 0.000 2.295 260 N HA 0.104 4.842 4.740 -0.003 0.000 0.221 260 N C 0.769 176.346 175.510 0.111 0.000 1.129 260 N CA 0.144 53.255 53.050 0.102 0.000 0.836 260 N CB 0.475 39.169 38.487 0.345 0.000 1.040 260 N HN 0.191 nan 8.380 nan 0.000 0.494 261 G N -0.108 108.667 108.800 -0.041 0.000 2.508 261 G HA2 0.432 4.390 3.960 -0.003 0.000 0.278 261 G HA3 0.432 4.390 3.960 -0.003 0.000 0.278 261 G C 0.090 175.020 174.900 0.048 0.000 1.389 261 G CA -0.592 44.517 45.100 0.014 0.000 1.050 261 G HN 0.153 nan 8.290 nan 0.000 0.522 262 L N -0.516 120.712 121.223 0.008 0.000 2.456 262 L HA 0.092 4.430 4.340 -0.003 0.000 0.272 262 L C -0.207 176.671 176.870 0.013 0.000 1.189 262 L CA -0.409 54.443 54.840 0.020 0.000 0.846 262 L CB 0.564 42.589 42.059 -0.056 0.000 1.111 262 L HN 0.480 nan 8.230 nan 0.000 0.475 263 Y N 3.790 124.084 120.300 -0.009 0.000 2.594 263 Y HA 0.166 4.714 4.550 -0.003 0.000 0.344 263 Y C 0.814 176.706 175.900 -0.014 0.000 1.185 263 Y CA 0.084 58.190 58.100 0.011 0.000 1.565 263 Y CB -0.001 38.489 38.460 0.052 0.000 1.415 263 Y HN 0.495 nan 8.280 nan 0.000 0.488 264 L N 4.931 126.031 121.223 -0.206 0.000 2.607 264 L HA 0.124 4.462 4.340 -0.003 0.000 0.228 264 L C 0.369 177.085 176.870 -0.257 0.000 1.123 264 L CA -0.060 54.662 54.840 -0.196 0.000 0.890 264 L CB -0.124 41.741 42.059 -0.325 0.000 1.103 264 L HN 0.707 nan 8.230 nan 0.000 0.468 265 M N 1.056 120.418 119.600 -0.396 0.000 3.355 265 M HA -0.208 4.270 4.480 -0.003 0.000 0.169 265 M C 0.840 176.536 176.300 -1.006 0.000 1.360 265 M CA 0.747 55.579 55.300 -0.780 0.000 0.874 265 M CB -1.968 30.329 32.600 -0.506 0.000 1.274 265 M HN 0.542 nan 8.290 nan 0.000 0.621 266 G N 0.741 108.963 108.800 -0.964 0.000 2.496 266 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.243 266 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.243 266 G C -2.883 171.473 174.900 -0.908 0.000 1.176 266 G CA -0.284 44.090 45.100 -1.210 0.000 0.940 266 G HN 0.458 nan 8.290 nan 0.000 0.573 267 P HA 0.356 nan 4.420 nan 0.000 0.268 267 P C -0.602 176.615 177.300 -0.138 0.000 1.204 267 P CA 0.960 63.928 63.100 -0.220 0.000 0.768 267 P CB 0.408 32.073 31.700 -0.058 0.000 0.842 268 H N -1.412 117.601 119.070 -0.096 0.000 2.895 268 H HA 0.440 4.994 4.556 -0.003 0.000 0.373 268 H C 0.387 175.719 175.328 0.007 0.000 1.174 268 H CA -0.887 55.125 56.048 -0.060 0.000 1.144 268 H CB 1.117 30.835 29.762 -0.072 0.000 1.793 268 H HN 0.257 nan 8.280 nan 0.000 0.551 269 E N 0.946 121.226 120.200 0.135 0.000 2.190 269 E HA 0.010 4.358 4.350 -0.003 0.000 0.191 269 E C 0.152 176.859 176.600 0.179 0.000 0.978 269 E CA 0.660 57.124 56.400 0.106 0.000 0.839 269 E CB 0.269 30.010 29.700 0.068 0.000 0.787 269 E HN 0.689 nan 8.360 nan 0.000 0.473 270 S N 0.464 116.305 115.700 0.235 0.000 2.560 270 S HA -0.040 4.428 4.470 -0.003 0.000 0.284 270 S C -0.348 174.488 174.600 0.393 0.000 1.327 270 S CA -0.494 57.856 58.200 0.251 0.000 1.055 270 S CB 0.226 63.518 63.200 0.154 0.000 0.868 270 S HN 0.173 nan 8.310 nan 0.000 0.506 271 Y N 2.505 122.926 120.300 0.202 0.000 2.436 271 Y HA 0.391 4.940 4.550 -0.003 0.000 0.343 271 Y C 1.075 177.175 175.900 0.334 0.000 1.008 271 Y CA 0.440 58.669 58.100 0.216 0.000 1.241 271 Y CB 0.127 38.661 38.460 0.123 0.000 1.153 271 Y HN 1.218 nan 8.280 nan 0.000 0.521 272 A N 3.863 126.686 122.820 0.006 0.000 2.887 272 A HA -0.319 3.999 4.320 -0.003 0.000 0.257 272 A C 0.723 178.527 177.584 0.366 0.000 1.372 272 A CA 1.295 53.349 52.037 0.028 0.000 0.879 272 A CB -2.316 16.273 19.000 -0.685 0.000 1.082 272 A HN 0.900 nan 8.150 nan 0.000 0.703 273 N N -0.061 118.820 118.700 0.303 0.000 2.204 273 N HA 0.377 5.115 4.740 -0.003 0.000 0.219 273 N C 0.569 176.048 175.510 -0.051 0.000 1.151 273 N CA 0.890 54.050 53.050 0.184 0.000 0.867 273 N CB -0.206 38.353 38.487 0.121 0.000 1.043 273 N HN 0.857 nan 8.380 nan 0.000 0.516 274 G N 0.160 108.890 108.800 -0.116 0.000 2.753 274 G HA2 0.545 4.503 3.960 -0.003 0.000 0.285 274 G HA3 0.545 4.503 3.960 -0.003 0.000 0.285 274 G C -0.325 174.542 174.900 -0.054 0.000 1.344 274 G CA -0.933 44.044 45.100 -0.205 0.000 1.050 274 G HN 0.188 nan 8.290 nan 0.000 0.532 275 I N 2.275 122.820 120.570 -0.041 0.000 2.352 275 I HA 0.076 4.244 4.170 -0.003 0.000 0.303 275 I C -0.408 175.811 176.117 0.170 0.000 1.194 275 I CA -0.206 61.095 61.300 0.002 0.000 1.518 275 I CB -0.749 37.245 38.000 -0.009 0.000 1.489 275 I HN 0.110 nan 8.210 nan 0.000 0.702 276 N N 5.364 124.127 118.700 0.106 0.000 2.399 276 N HA 0.304 5.042 4.740 -0.003 0.000 0.295 276 N C -1.213 174.434 175.510 0.227 0.000 1.048 276 N CA -0.443 52.736 53.050 0.216 0.000 0.886 276 N CB 2.462 41.056 38.487 0.179 0.000 1.185 276 N HN 0.529 nan 8.380 nan 0.000 0.487 277 W N 2.585 123.954 121.300 0.115 0.000 2.517 277 W HA 0.104 4.762 4.660 -0.003 0.000 0.301 277 W C 0.535 177.029 176.519 -0.042 0.000 1.002 277 W CA -0.629 56.727 57.345 0.019 0.000 1.415 277 W CB 0.937 30.382 29.460 -0.025 0.000 1.275 277 W HN 0.627 nan 8.180 nan 0.000 0.413 278 S N 2.465 117.953 115.700 -0.354 0.000 2.423 278 S HA -0.147 4.321 4.470 -0.003 0.000 0.231 278 S C 1.815 176.238 174.600 -0.296 0.000 1.014 278 S CA 1.175 59.064 58.200 -0.519 0.000 0.965 278 S CB -0.001 62.484 63.200 -1.190 0.000 0.785 278 S HN 0.468 nan 8.310 nan 0.000 0.495 279 A N 0.989 123.657 122.820 -0.253 0.000 2.172 279 A HA 0.542 4.860 4.320 -0.003 0.000 0.216 279 A C 2.036 179.650 177.584 0.051 0.000 1.154 279 A CA 1.206 53.181 52.037 -0.103 0.000 0.701 279 A CB -0.773 18.153 19.000 -0.124 0.000 0.789 279 A HN 0.782 nan 8.150 nan 0.000 0.465 280 A N -0.891 122.038 122.820 0.182 0.000 2.283 280 A HA 0.329 4.647 4.320 -0.003 0.000 0.225 280 A C 1.630 179.260 177.584 0.077 0.000 2.109 280 A CA 0.358 52.504 52.037 0.182 0.000 0.889 280 A CB 0.029 19.220 19.000 0.319 0.000 1.437 280 A HN 0.098 nan 8.150 nan 0.000 0.595 281 K N 0.174 120.640 120.400 0.109 0.000 2.404 281 K HA 0.315 4.633 4.320 -0.003 0.000 0.194 281 K C 0.822 177.387 176.600 -0.059 0.000 1.023 281 K CA 0.802 57.026 56.287 -0.105 0.000 1.094 281 K CB 0.121 32.365 32.500 -0.428 0.000 0.841 281 K HN 0.925 nan 8.250 nan 0.000 0.523 282 G N 0.668 109.439 108.800 -0.049 0.000 2.627 282 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.214 282 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.214 282 G C -0.099 174.693 174.900 -0.181 0.000 1.331 282 G CA -0.470 44.543 45.100 -0.145 0.000 0.891 282 G HN 0.124 nan 8.290 nan 0.000 0.539 283 Y N 0.695 120.931 120.300 -0.108 0.000 2.490 283 Y HA 0.348 4.896 4.550 -0.003 0.000 0.281 283 Y C 2.176 177.919 175.900 -0.261 0.000 1.174 283 Y CA 1.172 59.113 58.100 -0.265 0.000 1.295 283 Y CB 0.522 38.545 38.460 -0.728 0.000 1.062 283 Y HN 0.364 nan 8.280 nan 0.000 0.522 284 K N -0.676 119.646 120.400 -0.129 0.000 2.676 284 K HA 0.148 4.466 4.320 -0.003 0.000 0.205 284 K C -1.313 174.932 176.600 -0.591 0.000 1.084 284 K CA -0.125 55.864 56.287 -0.496 0.000 1.057 284 K CB 0.651 33.041 32.500 -0.183 0.000 0.791 284 K HN -0.003 nan 8.250 nan 0.000 0.484 285 Y N 0.313 120.371 120.300 -0.403 0.000 2.361 285 Y HA 0.265 4.812 4.550 -0.004 0.000 0.328 285 Y C -1.164 174.724 175.900 -0.021 0.000 1.044 285 Y CA -0.861 57.109 58.100 -0.216 0.000 1.085 285 Y CB 1.955 40.282 38.460 -0.221 0.000 1.194 285 Y HN -0.134 nan 8.280 nan 0.000 0.438 286 S N 5.899 121.466 115.700 -0.223 0.000 2.429 286 S HA 0.459 4.927 4.470 -0.003 0.000 0.302 286 S C -1.033 173.503 174.600 -0.107 0.000 1.115 286 S CA -0.308 57.857 58.200 -0.060 0.000 1.095 286 S CB 0.080 63.210 63.200 -0.116 0.000 0.987 286 S HN 0.565 nan 8.310 nan 0.000 0.474 287 Y N 3.250 123.591 120.300 0.069 0.000 2.457 287 Y HA 0.149 4.698 4.550 -0.003 0.000 0.341 287 Y C 1.705 177.508 175.900 -0.161 0.000 1.240 287 Y CA 0.314 58.459 58.100 0.076 0.000 1.437 287 Y CB 0.622 39.101 38.460 0.032 0.000 1.328 287 Y HN 0.711 nan 8.280 nan 0.000 0.588 288 K N 0.458 120.689 120.400 -0.281 0.000 2.116 288 K HA 0.091 4.409 4.320 -0.003 0.000 0.203 288 K C -0.612 175.926 176.600 -0.104 0.000 1.052 288 K CA 0.906 56.772 56.287 -0.702 0.000 0.952 288 K CB 0.207 31.926 32.500 -1.301 0.000 0.729 288 K HN 0.413 nan 8.250 nan 0.000 0.446 289 V N 1.389 121.281 119.914 -0.037 0.000 2.638 289 V HA 0.256 4.374 4.120 -0.003 0.000 0.306 289 V C -1.035 175.032 176.094 -0.045 0.000 1.052 289 V CA -0.873 61.421 62.300 -0.009 0.000 0.885 289 V CB 1.734 33.532 31.823 -0.042 0.000 0.999 289 V HN 0.346 nan 8.190 nan 0.000 0.424 290 S N 3.180 118.837 115.700 -0.073 0.000 2.536 290 S HA 0.842 5.310 4.470 -0.003 0.000 0.287 290 S C -1.099 173.398 174.600 -0.171 0.000 1.101 290 S CA -0.801 57.310 58.200 -0.148 0.000 0.950 290 S CB 2.322 65.446 63.200 -0.127 0.000 1.056 290 S HN 0.720 nan 8.310 nan 0.000 0.481 291 E N 1.877 121.943 120.200 -0.223 0.000 2.278 291 E HA 0.429 4.777 4.350 -0.003 0.000 0.272 291 E C -1.302 175.084 176.600 -0.356 0.000 0.890 291 E CA -0.396 55.837 56.400 -0.279 0.000 0.770 291 E CB 2.219 31.768 29.700 -0.252 0.000 1.212 291 E HN 0.673 nan 8.360 nan 0.000 0.415 292 M N 3.470 122.765 119.600 -0.509 0.000 2.311 292 M HA 0.465 4.943 4.480 -0.003 0.000 0.325 292 M C -0.693 175.050 176.300 -0.928 0.000 1.061 292 M CA -0.670 54.184 55.300 -0.744 0.000 0.957 292 M CB 1.608 33.624 32.600 -0.972 0.000 1.646 292 M HN 0.366 nan 8.290 nan 0.000 0.434 293 K N 1.515 121.591 120.400 -0.540 0.000 2.551 293 K HA 0.824 5.142 4.320 -0.003 0.000 0.269 293 K C -1.452 175.255 176.600 0.179 0.000 0.949 293 K CA -0.993 55.196 56.287 -0.164 0.000 0.849 293 K CB 2.243 34.654 32.500 -0.149 0.000 1.411 293 K HN 0.549 nan 8.250 nan 0.000 0.432 294 V N -1.596 118.559 119.914 0.402 0.000 2.914 294 V HA 0.779 4.897 4.120 -0.003 0.000 0.314 294 V C -0.849 175.442 176.094 0.329 0.000 1.084 294 V CA -0.962 61.598 62.300 0.433 0.000 0.963 294 V CB 1.834 33.849 31.823 0.321 0.000 1.025 294 V HN 0.989 nan 8.190 nan 0.000 0.432 295 R N 2.450 123.012 120.500 0.104 0.000 2.698 295 R HA 0.620 4.958 4.340 -0.003 0.000 0.275 295 R C -3.116 173.100 176.300 -0.141 0.000 1.001 295 R CA -1.994 53.941 56.100 -0.275 0.000 0.896 295 R CB 2.968 32.644 30.300 -1.040 0.000 1.218 295 R HN 0.587 nan 8.270 nan 0.000 0.462 296 P HA 0.020 nan 4.420 nan 0.000 0.265 296 P C -0.914 176.334 177.300 -0.086 0.000 1.193 296 P CA 0.271 63.322 63.100 -0.082 0.000 0.765 296 P CB 0.969 32.617 31.700 -0.087 0.000 0.823 297 A N 0.000 122.804 122.820 -0.027 0.000 2.254 297 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 297 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 297 A CB 0.000 19.018 19.000 0.030 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486