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 3l49_1_C DATA FIRST_RESID 28 DATA SEQUENCE SLEGKTIGIT AIGTDHDWDL KAYQAQIAEI ERLGGTAIAL DAGRNDQTQV DATA SEQUENCE SQIQTLIAQK PDAIIEQLGN LDVLNPWLQK INDAGIPLFT VDTATPHAIN DATA SEQUENCE NTTSNNYSIG AELALQMVAD LGGKGNVLVF NGFYSVPVcK IRYDQMKYVL DATA SEQUENCE EAFPDVKIIE PELRDVIPNT IQSAYSNVTD MLTKYPNEGD VGAIWAcWDV DATA SEQUENCE PMIGATQALQ AAGRTDIRTY GVDGSPEFVE MVADPESPAG AVAAQQPSEI DATA SEQUENCE GKLAVQNVAR HLAGQEVKPF TFAPAVLITK EN 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.584 174.600 -0.027 0.000 1.055 28 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 28 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 29 L N 2.462 123.668 121.223 -0.028 0.000 3.184 29 L HA 0.536 4.861 4.340 -0.025 0.000 0.283 29 L C 0.218 177.074 176.870 -0.023 0.000 1.218 29 L CA 0.162 54.984 54.840 -0.030 0.000 1.028 29 L CB 0.715 42.750 42.059 -0.040 0.000 1.400 29 L HN 0.458 nan 8.230 nan 0.000 0.591 30 E N -0.176 120.012 120.200 -0.020 0.000 2.415 30 E HA 0.330 4.665 4.350 -0.025 0.000 0.260 30 E C 1.174 177.766 176.600 -0.013 0.000 1.016 30 E CA 0.918 57.308 56.400 -0.017 0.000 0.924 30 E CB 0.227 29.918 29.700 -0.015 0.000 0.961 30 E HN 0.443 nan 8.360 nan 0.000 0.459 31 G N 4.052 112.845 108.800 -0.012 0.000 2.195 31 G HA2 -0.219 3.726 3.960 -0.025 0.000 0.246 31 G HA3 -0.219 3.726 3.960 -0.025 0.000 0.246 31 G C -0.069 174.827 174.900 -0.006 0.000 0.984 31 G CA 0.103 45.199 45.100 -0.008 0.000 0.633 31 G HN 0.463 nan 8.290 nan 0.000 0.525 32 K N 0.851 121.246 120.400 -0.008 0.000 2.098 32 K HA 0.664 4.969 4.320 -0.025 0.000 0.258 32 K C -0.446 176.150 176.600 -0.007 0.000 0.973 32 K CA -0.219 56.065 56.287 -0.005 0.000 0.898 32 K CB 1.509 34.006 32.500 -0.005 0.000 1.057 32 K HN 0.103 nan 8.250 nan 0.000 0.447 33 T N 2.748 117.302 114.554 -0.001 0.000 2.809 33 T HA 0.489 4.824 4.350 -0.025 0.000 0.284 33 T C -0.106 174.594 174.700 0.001 0.000 0.992 33 T CA -0.698 61.400 62.100 -0.003 0.000 0.957 33 T CB 0.616 69.486 68.868 0.002 0.000 0.942 33 T HN 0.262 nan 8.240 nan 0.000 0.439 34 I N 2.520 123.083 120.570 -0.011 0.000 2.406 34 I HA 0.515 4.669 4.170 -0.025 0.000 0.290 34 I C 0.784 176.894 176.117 -0.012 0.000 0.999 34 I CA -0.787 60.507 61.300 -0.010 0.000 1.124 34 I CB 1.319 39.297 38.000 -0.037 0.000 1.289 34 I HN 0.694 nan 8.210 nan 0.000 0.441 35 G N 6.374 115.180 108.800 0.009 0.000 2.377 35 G HA2 0.704 4.649 3.960 -0.025 0.000 0.299 35 G HA3 0.704 4.649 3.960 -0.025 0.000 0.299 35 G C -0.633 174.273 174.900 0.010 0.000 1.150 35 G CA -0.412 44.694 45.100 0.010 0.000 0.847 35 G HN 0.519 nan 8.290 nan 0.000 0.501 36 I N 0.802 121.371 120.570 -0.002 0.000 2.406 36 I HA 0.355 4.510 4.170 -0.025 0.000 0.290 36 I C -0.001 176.158 176.117 0.070 0.000 0.999 36 I CA -0.566 60.739 61.300 0.008 0.000 1.124 36 I CB 2.616 40.561 38.000 -0.093 0.000 1.289 36 I HN 0.419 nan 8.210 nan 0.000 0.441 37 T N 5.605 120.213 114.554 0.091 0.000 2.864 37 T HA 0.762 5.097 4.350 -0.025 0.000 0.310 37 T C -0.600 174.170 174.700 0.117 0.000 1.040 37 T CA -0.394 61.766 62.100 0.099 0.000 0.977 37 T CB 0.523 69.426 68.868 0.058 0.000 0.976 37 T HN 0.668 nan 8.240 nan 0.000 0.459 38 A N 4.407 127.318 122.820 0.151 0.000 2.320 38 A HA 0.696 5.001 4.320 -0.025 0.000 0.334 38 A C 1.140 178.735 177.584 0.019 0.000 1.147 38 A CA -0.789 51.312 52.037 0.107 0.000 0.820 38 A CB 0.723 19.814 19.000 0.151 0.000 1.218 38 A HN 0.862 nan 8.150 nan 0.000 0.482 39 I N 0.708 121.277 120.570 -0.001 0.000 2.546 39 I HA 0.253 4.407 4.170 -0.025 0.000 0.255 39 I C 0.900 176.984 176.117 -0.056 0.000 1.163 39 I CA 1.625 62.911 61.300 -0.024 0.000 1.457 39 I CB -0.155 37.835 38.000 -0.016 0.000 1.092 39 I HN 0.880 nan 8.210 nan 0.000 0.434 40 G N -1.830 106.912 108.800 -0.097 0.000 2.466 40 G HA2 0.395 4.340 3.960 -0.025 0.000 0.291 40 G HA3 0.395 4.340 3.960 -0.025 0.000 0.291 40 G C -0.285 174.474 174.900 -0.234 0.000 1.460 40 G CA 0.153 45.165 45.100 -0.147 0.000 0.791 40 G HN 0.093 nan 8.290 nan 0.000 0.505 41 T N -2.399 111.995 114.554 -0.266 0.000 3.275 41 T HA 0.221 4.556 4.350 -0.025 0.000 0.298 41 T C 0.935 175.519 174.700 -0.194 0.000 0.988 41 T CA 0.899 62.821 62.100 -0.297 0.000 0.936 41 T CB 0.429 69.031 68.868 -0.443 0.000 1.159 41 T HN 0.555 nan 8.240 nan 0.000 0.519 42 D N 1.747 122.067 120.400 -0.134 0.000 2.310 42 D HA -0.115 4.510 4.640 -0.025 0.000 0.212 42 D C 0.856 177.205 176.300 0.081 0.000 0.965 42 D CA 0.723 54.717 54.000 -0.011 0.000 0.879 42 D CB -0.403 40.431 40.800 0.057 0.000 0.921 42 D HN 0.816 nan 8.370 nan 0.000 0.510 43 H N -1.801 117.310 119.070 0.069 0.000 2.906 43 H HA 0.360 4.902 4.556 -0.024 0.000 0.337 43 H C -0.011 175.386 175.328 0.116 0.000 1.257 43 H CA -0.562 55.550 56.048 0.106 0.000 1.192 43 H CB 1.157 31.027 29.762 0.180 0.000 1.912 43 H HN -0.220 nan 8.280 nan 0.000 0.573 44 D N 0.134 120.706 120.400 0.286 0.000 2.106 44 D HA -0.191 4.434 4.640 -0.025 0.000 0.191 44 D C 1.929 178.335 176.300 0.177 0.000 0.997 44 D CA 2.162 56.275 54.000 0.188 0.000 0.834 44 D CB -0.159 40.754 40.800 0.189 0.000 0.956 44 D HN 0.557 nan 8.370 nan 0.000 0.448 45 W N 0.978 122.370 121.300 0.153 0.000 2.333 45 W HA -0.168 4.477 4.660 -0.024 0.000 0.316 45 W C 1.956 178.451 176.519 -0.041 0.000 1.215 45 W CA 1.810 59.206 57.345 0.084 0.000 1.278 45 W CB -0.304 29.261 29.460 0.175 0.000 1.154 45 W HN -0.034 nan 8.180 nan 0.000 0.486 46 D N 0.121 120.649 120.400 0.214 0.000 2.123 46 D HA -0.237 4.388 4.640 -0.025 0.000 0.196 46 D C 2.000 178.275 176.300 -0.042 0.000 0.992 46 D CA 1.799 55.839 54.000 0.067 0.000 0.833 46 D CB -0.928 39.703 40.800 -0.280 0.000 0.954 46 D HN 0.188 nan 8.370 nan 0.000 0.455 47 L N 0.665 121.836 121.223 -0.086 0.000 2.093 47 L HA -0.084 4.241 4.340 -0.025 0.000 0.208 47 L C 1.849 178.713 176.870 -0.010 0.000 1.085 47 L CA 1.655 56.472 54.840 -0.039 0.000 0.755 47 L CB -0.114 41.919 42.059 -0.042 0.000 0.904 47 L HN -0.139 nan 8.230 nan 0.000 0.435 48 K N -0.642 119.704 120.400 -0.090 0.000 2.057 48 K HA -0.084 4.221 4.320 -0.025 0.000 0.206 48 K C 2.082 178.564 176.600 -0.195 0.000 1.050 48 K CA 1.245 57.447 56.287 -0.142 0.000 0.935 48 K CB -0.314 32.066 32.500 -0.200 0.000 0.715 48 K HN 0.473 nan 8.250 nan 0.000 0.439 49 A N 0.531 123.165 122.820 -0.309 0.000 1.898 49 A HA -0.185 4.120 4.320 -0.025 0.000 0.216 49 A C 2.025 179.565 177.584 -0.072 0.000 1.181 49 A CA 1.119 52.977 52.037 -0.298 0.000 0.620 49 A CB -0.757 17.939 19.000 -0.508 0.000 0.819 49 A HN 0.392 nan 8.150 nan 0.000 0.442 50 Y N 0.386 120.612 120.300 -0.124 0.000 2.070 50 Y HA -0.302 4.234 4.550 -0.025 0.000 0.280 50 Y C 2.647 178.506 175.900 -0.068 0.000 1.148 50 Y CA 2.496 60.554 58.100 -0.070 0.000 1.125 50 Y CB -0.308 38.119 38.460 -0.055 0.000 0.975 50 Y HN 0.393 nan 8.280 nan 0.000 0.492 51 Q N -0.427 119.407 119.800 0.058 0.000 2.170 51 Q HA -0.180 4.145 4.340 -0.025 0.000 0.203 51 Q C 2.414 178.361 176.000 -0.089 0.000 0.976 51 Q CA 1.181 56.966 55.803 -0.030 0.000 0.858 51 Q CB -0.286 28.466 28.738 0.023 0.000 0.907 51 Q HN 0.636 nan 8.270 nan 0.000 0.433 52 A N 0.723 123.489 122.820 -0.091 0.000 1.930 52 A HA -0.243 4.062 4.320 -0.025 0.000 0.217 52 A C 1.913 179.434 177.584 -0.106 0.000 1.175 52 A CA 1.312 53.291 52.037 -0.096 0.000 0.627 52 A CB -0.330 18.607 19.000 -0.106 0.000 0.815 52 A HN 0.346 nan 8.150 nan 0.000 0.443 53 Q N -0.347 119.374 119.800 -0.131 0.000 2.020 53 Q HA -0.121 4.204 4.340 -0.025 0.000 0.202 53 Q C 2.056 177.961 176.000 -0.158 0.000 0.982 53 Q CA 1.661 57.380 55.803 -0.141 0.000 0.838 53 Q CB -0.395 28.250 28.738 -0.154 0.000 0.899 53 Q HN 0.726 nan 8.270 nan 0.000 0.423 54 I N 0.958 121.398 120.570 -0.216 0.000 2.118 54 I HA -0.344 3.811 4.170 -0.025 0.000 0.241 54 I C 2.485 178.531 176.117 -0.118 0.000 1.070 54 I CA 1.256 62.442 61.300 -0.190 0.000 1.327 54 I CB -0.521 37.343 38.000 -0.225 0.000 1.034 54 I HN 0.197 nan 8.210 nan 0.000 0.405 55 A N 0.078 122.838 122.820 -0.100 0.000 1.933 55 A HA -0.254 4.050 4.320 -0.025 0.000 0.218 55 A C 2.226 179.770 177.584 -0.066 0.000 1.175 55 A CA 2.066 54.061 52.037 -0.071 0.000 0.628 55 A CB -0.514 18.450 19.000 -0.059 0.000 0.814 55 A HN 0.415 nan 8.150 nan 0.000 0.444 56 E N 0.110 120.266 120.200 -0.074 0.000 2.107 56 E HA -0.056 4.279 4.350 -0.025 0.000 0.191 56 E C 1.711 178.270 176.600 -0.068 0.000 0.982 56 E CA 0.965 57.325 56.400 -0.066 0.000 0.809 56 E CB -0.354 29.305 29.700 -0.069 0.000 0.756 56 E HN 0.637 nan 8.360 nan 0.000 0.459 57 I N 0.748 121.271 120.570 -0.079 0.000 2.127 57 I HA -0.293 3.862 4.170 -0.025 0.000 0.241 57 I C 2.183 178.265 176.117 -0.058 0.000 1.075 57 I CA 1.659 62.915 61.300 -0.073 0.000 1.334 57 I CB -0.328 37.623 38.000 -0.082 0.000 1.040 57 I HN 0.171 nan 8.210 nan 0.000 0.405 58 E N 0.230 120.396 120.200 -0.057 0.000 2.153 58 E HA -0.252 4.083 4.350 -0.025 0.000 0.194 58 E C 2.270 178.847 176.600 -0.038 0.000 0.988 58 E CA 0.789 57.162 56.400 -0.045 0.000 0.811 58 E CB -0.176 29.497 29.700 -0.044 0.000 0.746 58 E HN 0.364 nan 8.360 nan 0.000 0.466 59 R N 0.925 121.401 120.500 -0.041 0.000 2.092 59 R HA -0.080 4.245 4.340 -0.025 0.000 0.231 59 R C 1.936 178.217 176.300 -0.033 0.000 1.119 59 R CA 0.879 56.958 56.100 -0.035 0.000 0.970 59 R CB -0.043 30.235 30.300 -0.036 0.000 0.864 59 R HN 0.169 nan 8.270 nan 0.000 0.440 60 L N -0.351 120.849 121.223 -0.038 0.000 2.599 60 L HA 0.169 4.494 4.340 -0.025 0.000 0.230 60 L C 0.986 177.837 176.870 -0.031 0.000 1.141 60 L CA 0.609 55.428 54.840 -0.035 0.000 0.877 60 L CB 0.476 42.510 42.059 -0.043 0.000 1.009 60 L HN 0.635 nan 8.230 nan 0.000 0.447 61 G N -0.646 108.136 108.800 -0.029 0.000 2.163 61 G HA2 -0.177 3.768 3.960 -0.025 0.000 0.213 61 G HA3 -0.177 3.768 3.960 -0.025 0.000 0.213 61 G C 0.376 175.261 174.900 -0.025 0.000 0.991 61 G CA -0.313 44.772 45.100 -0.024 0.000 0.653 61 G HN 0.495 nan 8.290 nan 0.000 0.518 62 G N -1.137 107.645 108.800 -0.030 0.000 2.613 62 G HA2 0.703 4.648 3.960 -0.025 0.000 0.303 62 G HA3 0.703 4.648 3.960 -0.025 0.000 0.303 62 G C -0.477 174.404 174.900 -0.030 0.000 1.312 62 G CA 0.264 45.346 45.100 -0.030 0.000 1.036 62 G HN 0.635 nan 8.290 nan 0.000 0.513 63 T N 0.096 114.634 114.554 -0.028 0.000 2.812 63 T HA 0.641 4.976 4.350 -0.025 0.000 0.282 63 T C -0.108 174.572 174.700 -0.033 0.000 0.990 63 T CA -0.120 61.964 62.100 -0.027 0.000 0.960 63 T CB 1.559 70.417 68.868 -0.018 0.000 0.948 63 T HN 0.845 nan 8.240 nan 0.000 0.438 64 A N 3.120 125.914 122.820 -0.042 0.000 2.317 64 A HA 0.826 5.131 4.320 -0.025 0.000 0.327 64 A C -0.216 177.343 177.584 -0.042 0.000 1.178 64 A CA -0.871 51.133 52.037 -0.055 0.000 0.817 64 A CB 0.264 19.211 19.000 -0.088 0.000 1.189 64 A HN 0.995 nan 8.150 nan 0.000 0.489 65 I N 1.172 121.722 120.570 -0.034 0.000 2.354 65 I HA 0.751 4.906 4.170 -0.025 0.000 0.286 65 I C -0.111 175.994 176.117 -0.021 0.000 1.007 65 I CA -0.450 60.839 61.300 -0.018 0.000 1.167 65 I CB 1.468 39.467 38.000 -0.001 0.000 1.320 65 I HN 0.600 nan 8.210 nan 0.000 0.458 66 A N 8.374 131.184 122.820 -0.018 0.000 2.273 66 A HA 0.781 5.086 4.320 -0.025 0.000 0.315 66 A C -0.895 176.768 177.584 0.132 0.000 1.256 66 A CA -0.600 51.432 52.037 -0.009 0.000 0.851 66 A CB 0.628 19.525 19.000 -0.171 0.000 1.172 66 A HN 0.795 nan 8.150 nan 0.000 0.508 67 L N 2.293 123.614 121.223 0.164 0.000 2.322 67 L HA 0.477 4.802 4.340 -0.025 0.000 0.281 67 L C -0.829 176.136 176.870 0.158 0.000 1.014 67 L CA -0.794 54.128 54.840 0.136 0.000 0.815 67 L CB 1.989 44.087 42.059 0.066 0.000 1.247 67 L HN 0.647 nan 8.230 nan 0.000 0.421 68 D N 1.865 122.302 120.400 0.062 0.000 2.425 68 D HA 0.422 5.047 4.640 -0.025 0.000 0.240 68 D C 0.397 176.665 176.300 -0.055 0.000 1.080 68 D CA -0.405 53.557 54.000 -0.063 0.000 0.836 68 D CB 2.360 43.048 40.800 -0.186 0.000 1.125 68 D HN 0.573 nan 8.370 nan 0.000 0.525 69 A N 2.594 125.381 122.820 -0.056 0.000 2.119 69 A HA 0.351 4.656 4.320 -0.025 0.000 0.216 69 A C 1.549 179.104 177.584 -0.047 0.000 1.152 69 A CA 0.754 52.763 52.037 -0.047 0.000 0.708 69 A CB -0.511 18.464 19.000 -0.043 0.000 0.805 69 A HN 1.101 nan 8.150 nan 0.000 0.460 70 G N -0.265 108.499 108.800 -0.060 0.000 2.295 70 G HA2 -0.299 3.646 3.960 -0.025 0.000 0.287 70 G HA3 -0.299 3.646 3.960 -0.025 0.000 0.287 70 G C 0.353 175.241 174.900 -0.020 0.000 1.055 70 G CA 0.293 45.366 45.100 -0.044 0.000 0.922 70 G HN 0.618 nan 8.290 nan 0.000 0.503 71 R N -1.482 119.007 120.500 -0.018 0.000 3.516 71 R HA -0.200 4.125 4.340 -0.025 0.000 0.271 71 R C 0.119 176.426 176.300 0.011 0.000 1.098 71 R CA 1.438 57.544 56.100 0.011 0.000 0.732 71 R CB -2.112 28.216 30.300 0.046 0.000 1.152 71 R HN 0.904 nan 8.270 nan 0.000 0.455 72 N N 0.342 119.036 118.700 -0.011 0.000 2.399 72 N HA 0.110 4.835 4.740 -0.025 0.000 0.284 72 N C 0.155 175.642 175.510 -0.039 0.000 1.025 72 N CA -0.616 52.422 53.050 -0.020 0.000 0.885 72 N CB 1.163 39.634 38.487 -0.026 0.000 1.339 72 N HN -0.136 nan 8.380 nan 0.000 0.487 73 D N 2.189 122.566 120.400 -0.039 0.000 2.144 73 D HA -0.165 4.460 4.640 -0.025 0.000 0.200 73 D C 1.483 177.710 176.300 -0.122 0.000 0.978 73 D CA 1.293 55.256 54.000 -0.061 0.000 0.833 73 D CB 0.215 40.994 40.800 -0.035 0.000 0.961 73 D HN 0.647 nan 8.370 nan 0.000 0.470 74 Q N 0.421 120.156 119.800 -0.108 0.000 2.045 74 Q HA -0.143 4.182 4.340 -0.025 0.000 0.206 74 Q C 1.998 177.904 176.000 -0.156 0.000 0.991 74 Q CA 2.219 57.939 55.803 -0.139 0.000 0.851 74 Q CB -0.354 28.334 28.738 -0.084 0.000 0.911 74 Q HN 0.170 nan 8.270 nan 0.000 0.418 75 T N 0.106 114.596 114.554 -0.107 0.000 2.746 75 T HA -0.213 4.122 4.350 -0.025 0.000 0.267 75 T C 1.620 176.252 174.700 -0.114 0.000 1.039 75 T CA 1.449 63.492 62.100 -0.094 0.000 1.142 75 T CB -0.269 68.563 68.868 -0.061 0.000 0.866 75 T HN 0.404 nan 8.240 nan 0.000 0.444 76 Q N 0.362 120.092 119.800 -0.118 0.000 2.084 76 Q HA -0.109 4.216 4.340 -0.025 0.000 0.202 76 Q C 2.390 178.271 176.000 -0.199 0.000 0.978 76 Q CA 1.172 56.906 55.803 -0.116 0.000 0.844 76 Q CB -0.254 28.435 28.738 -0.081 0.000 0.898 76 Q HN 0.334 nan 8.270 nan 0.000 0.426 77 V N 0.921 120.629 119.914 -0.344 0.000 2.252 77 V HA -0.332 3.773 4.120 -0.025 0.000 0.249 77 V C 2.435 178.235 176.094 -0.490 0.000 1.056 77 V CA 2.224 64.122 62.300 -0.669 0.000 1.022 77 V CB -0.860 30.346 31.823 -1.028 0.000 0.641 77 V HN 0.611 nan 8.190 nan 0.000 0.445 78 S N -0.971 114.543 115.700 -0.310 0.000 2.423 78 S HA -0.238 4.217 4.470 -0.025 0.000 0.231 78 S C 1.845 176.379 174.600 -0.111 0.000 1.014 78 S CA 1.399 59.491 58.200 -0.180 0.000 0.965 78 S CB -0.385 62.741 63.200 -0.124 0.000 0.785 78 S HN 0.689 nan 8.310 nan 0.000 0.495 79 Q N 0.461 120.199 119.800 -0.103 0.000 2.172 79 Q HA 0.174 4.499 4.340 -0.025 0.000 0.200 79 Q C 2.021 178.000 176.000 -0.035 0.000 0.964 79 Q CA 1.217 56.989 55.803 -0.051 0.000 0.855 79 Q CB -0.319 28.398 28.738 -0.035 0.000 0.918 79 Q HN 0.617 nan 8.270 nan 0.000 0.444 80 I N 0.514 121.047 120.570 -0.062 0.000 2.163 80 I HA -0.312 3.843 4.170 -0.025 0.000 0.240 80 I C 2.270 178.397 176.117 0.016 0.000 1.081 80 I CA 1.259 62.551 61.300 -0.013 0.000 1.353 80 I CB -0.179 37.817 38.000 -0.007 0.000 1.054 80 I HN 0.214 nan 8.210 nan 0.000 0.407 81 Q N 0.028 119.821 119.800 -0.010 0.000 2.112 81 Q HA -0.232 4.093 4.340 -0.025 0.000 0.206 81 Q C 2.220 178.237 176.000 0.028 0.000 0.987 81 Q CA 2.378 58.203 55.803 0.037 0.000 0.858 81 Q CB -0.430 28.318 28.738 0.016 0.000 0.905 81 Q HN 0.500 nan 8.270 nan 0.000 0.420 82 T N 1.370 115.927 114.554 0.005 0.000 2.684 82 T HA -0.159 4.175 4.350 -0.025 0.000 0.267 82 T C 1.840 176.551 174.700 0.019 0.000 1.036 82 T CA 1.081 63.187 62.100 0.009 0.000 1.148 82 T CB -0.263 68.605 68.868 -0.001 0.000 0.863 82 T HN 0.187 nan 8.240 nan 0.000 0.436 83 L N 0.044 121.280 121.223 0.022 0.000 2.046 83 L HA -0.044 4.281 4.340 -0.025 0.000 0.208 83 L C 2.461 179.354 176.870 0.038 0.000 1.077 83 L CA 1.127 55.985 54.840 0.030 0.000 0.747 83 L CB -0.524 41.556 42.059 0.035 0.000 0.896 83 L HN 0.282 nan 8.230 nan 0.000 0.432 84 I N -0.018 120.579 120.570 0.046 0.000 2.163 84 I HA -0.330 3.824 4.170 -0.025 0.000 0.243 84 I C 2.706 178.848 176.117 0.041 0.000 1.085 84 I CA 1.453 62.783 61.300 0.051 0.000 1.347 84 I CB -0.458 37.582 38.000 0.067 0.000 1.044 84 I HN 0.209 nan 8.210 nan 0.000 0.408 85 A N -0.380 122.463 122.820 0.038 0.000 2.067 85 A HA -0.194 4.111 4.320 -0.025 0.000 0.219 85 A C 2.152 179.752 177.584 0.026 0.000 1.158 85 A CA 1.265 53.321 52.037 0.031 0.000 0.661 85 A CB -0.432 18.584 19.000 0.028 0.000 0.801 85 A HN 0.529 nan 8.150 nan 0.000 0.452 86 Q N -0.866 118.949 119.800 0.025 0.000 2.425 86 Q HA 0.071 4.396 4.340 -0.025 0.000 0.204 86 Q C -0.615 175.399 176.000 0.024 0.000 0.933 86 Q CA -0.015 55.801 55.803 0.022 0.000 0.939 86 Q CB 0.100 28.850 28.738 0.019 0.000 1.044 86 Q HN 0.576 nan 8.270 nan 0.000 0.513 87 K N 1.284 121.701 120.400 0.029 0.000 4.007 87 K HA -0.155 4.150 4.320 -0.025 0.000 0.279 87 K C -2.604 174.016 176.600 0.033 0.000 0.919 87 K CA -0.117 56.189 56.287 0.032 0.000 0.800 87 K CB -1.091 31.426 32.500 0.028 0.000 1.572 87 K HN 0.231 nan 8.250 nan 0.000 0.443 88 P HA 0.116 nan 4.420 nan 0.000 0.278 88 P C 0.298 177.629 177.300 0.051 0.000 1.258 88 P CA -0.498 62.625 63.100 0.038 0.000 0.811 88 P CB 0.601 32.324 31.700 0.038 0.000 1.063 89 D N -0.549 119.881 120.400 0.050 0.000 2.219 89 D HA 0.069 4.694 4.640 -0.025 0.000 0.205 89 D C 0.529 176.895 176.300 0.111 0.000 0.970 89 D CA 1.224 55.265 54.000 0.069 0.000 0.851 89 D CB 0.313 41.144 40.800 0.051 0.000 0.943 89 D HN 0.446 nan 8.370 nan 0.000 0.488 90 A N 0.002 122.883 122.820 0.102 0.000 2.608 90 A HA 0.621 4.926 4.320 -0.025 0.000 0.292 90 A C -1.552 176.103 177.584 0.119 0.000 1.066 90 A CA -0.622 51.507 52.037 0.153 0.000 0.676 90 A CB 1.335 20.447 19.000 0.186 0.000 1.277 90 A HN 0.012 nan 8.150 nan 0.000 0.413 91 I N 1.324 121.990 120.570 0.160 0.000 2.498 91 I HA 0.429 4.583 4.170 -0.025 0.000 0.290 91 I C -0.944 175.274 176.117 0.168 0.000 1.032 91 I CA -0.436 60.937 61.300 0.123 0.000 1.073 91 I CB 1.844 39.901 38.000 0.096 0.000 1.251 91 I HN 0.507 nan 8.210 nan 0.000 0.426 92 I N 5.300 125.941 120.570 0.118 0.000 2.377 92 I HA 0.377 4.532 4.170 -0.025 0.000 0.293 92 I C -0.054 176.129 176.117 0.109 0.000 0.987 92 I CA -0.569 60.810 61.300 0.133 0.000 1.185 92 I CB 1.478 39.525 38.000 0.079 0.000 1.341 92 I HN 0.479 nan 8.210 nan 0.000 0.455 93 E N 6.698 126.971 120.200 0.122 0.000 2.145 93 E HA 0.239 4.573 4.350 -0.025 0.000 0.270 93 E C -1.370 175.300 176.600 0.116 0.000 0.906 93 E CA -0.601 55.862 56.400 0.106 0.000 0.761 93 E CB 1.929 31.685 29.700 0.094 0.000 1.116 93 E HN 0.600 nan 8.360 nan 0.000 0.408 94 Q N 5.592 125.463 119.800 0.118 0.000 2.368 94 Q HA 0.407 4.732 4.340 -0.025 0.000 0.263 94 Q C -0.105 175.953 176.000 0.097 0.000 1.009 94 Q CA -0.431 55.455 55.803 0.137 0.000 0.818 94 Q CB 0.498 29.343 28.738 0.178 0.000 1.239 94 Q HN 0.725 nan 8.270 nan 0.000 0.464 95 L N 2.236 123.503 121.223 0.073 0.000 5.766 95 L HA -0.328 3.997 4.340 -0.025 0.000 0.272 95 L C 0.523 177.396 176.870 0.005 0.000 1.146 95 L CA 1.306 56.149 54.840 0.006 0.000 1.320 95 L CB -1.365 40.665 42.059 -0.048 0.000 2.115 95 L HN 1.033 nan 8.230 nan 0.000 0.874 96 G N -0.653 108.135 108.800 -0.019 0.000 2.612 96 G HA2 -0.108 3.837 3.960 -0.025 0.000 0.686 96 G HA3 -0.108 3.837 3.960 -0.025 0.000 0.686 96 G C -0.909 174.006 174.900 0.025 0.000 1.274 96 G CA -0.094 45.012 45.100 0.009 0.000 0.849 96 G HN 1.022 nan 8.290 nan 0.000 0.595 97 N N 0.362 119.086 118.700 0.041 0.000 2.452 97 N HA 0.112 4.837 4.740 -0.025 0.000 0.266 97 N C 1.632 177.172 175.510 0.051 0.000 1.209 97 N CA -0.084 52.993 53.050 0.046 0.000 0.929 97 N CB 0.893 39.406 38.487 0.044 0.000 1.063 97 N HN 0.541 nan 8.380 nan 0.000 0.472 98 L N 3.257 124.506 121.223 0.045 0.000 2.131 98 L HA -0.124 4.200 4.340 -0.025 0.000 0.206 98 L C 0.899 177.814 176.870 0.076 0.000 1.087 98 L CA 1.169 56.044 54.840 0.057 0.000 0.767 98 L CB -0.058 42.025 42.059 0.039 0.000 0.917 98 L HN 0.523 nan 8.230 nan 0.000 0.441 99 D N -0.588 119.852 120.400 0.067 0.000 2.144 99 D HA -0.170 4.454 4.640 -0.025 0.000 0.199 99 D C 2.209 178.570 176.300 0.102 0.000 0.984 99 D CA 0.935 54.978 54.000 0.073 0.000 0.834 99 D CB -0.264 40.572 40.800 0.060 0.000 0.955 99 D HN 0.148 nan 8.370 nan 0.000 0.465 100 V N 0.708 120.691 119.914 0.115 0.000 2.379 100 V HA -0.128 3.977 4.120 -0.025 0.000 0.245 100 V C 2.401 178.660 176.094 0.274 0.000 1.044 100 V CA 0.974 63.380 62.300 0.176 0.000 1.036 100 V CB -0.223 31.664 31.823 0.105 0.000 0.664 100 V HN 0.255 nan 8.190 nan 0.000 0.453 101 L N -0.140 121.197 121.223 0.189 0.000 2.179 101 L HA -0.053 4.272 4.340 -0.025 0.000 0.208 101 L C 2.428 179.411 176.870 0.189 0.000 1.096 101 L CA 1.034 56.001 54.840 0.211 0.000 0.779 101 L CB -0.985 41.144 42.059 0.117 0.000 0.922 101 L HN 0.418 nan 8.230 nan 0.000 0.443 102 N N 0.723 119.488 118.700 0.109 0.000 2.073 102 N HA -0.204 4.521 4.740 -0.025 0.000 0.199 102 N C -0.711 174.714 175.510 -0.142 0.000 1.023 102 N CA 1.921 54.977 53.050 0.011 0.000 0.880 102 N CB -1.489 37.044 38.487 0.076 0.000 1.052 102 N HN 0.253 nan 8.380 nan 0.000 0.449 103 P HA -0.087 nan 4.420 nan 0.000 0.217 103 P C 1.329 178.347 177.300 -0.471 0.000 1.150 103 P CA 1.079 63.922 63.100 -0.429 0.000 0.832 103 P CB -0.174 31.049 31.700 -0.795 0.000 0.787 104 W N -0.945 120.298 121.300 -0.095 0.000 2.658 104 W HA 0.152 4.796 4.660 -0.026 0.000 0.263 104 W C 1.861 178.309 176.519 -0.117 0.000 1.274 104 W CA 0.407 57.703 57.345 -0.081 0.000 1.343 104 W CB -0.697 28.736 29.460 -0.045 0.000 1.106 104 W HN -0.037 nan 8.180 nan 0.000 0.615 105 L N 0.201 121.415 121.223 -0.016 0.000 2.093 105 L HA -0.251 4.073 4.340 -0.025 0.000 0.208 105 L C 2.627 179.309 176.870 -0.314 0.000 1.085 105 L CA 1.330 56.072 54.840 -0.165 0.000 0.755 105 L CB -0.865 41.039 42.059 -0.258 0.000 0.904 105 L HN -0.054 nan 8.230 nan 0.000 0.435 106 Q N 0.957 120.481 119.800 -0.460 0.000 2.084 106 Q HA -0.223 4.102 4.340 -0.025 0.000 0.202 106 Q C 2.092 178.019 176.000 -0.122 0.000 0.978 106 Q CA 1.767 57.393 55.803 -0.293 0.000 0.844 106 Q CB -0.062 28.535 28.738 -0.235 0.000 0.898 106 Q HN 0.234 nan 8.270 nan 0.000 0.426 107 K N -0.408 119.925 120.400 -0.112 0.000 2.147 107 K HA -0.073 4.232 4.320 -0.025 0.000 0.205 107 K C 1.909 178.512 176.600 0.005 0.000 1.049 107 K CA 1.349 57.612 56.287 -0.041 0.000 0.936 107 K CB -0.149 32.344 32.500 -0.012 0.000 0.722 107 K HN 0.294 nan 8.250 nan 0.000 0.446 108 I N 1.368 121.945 120.570 0.011 0.000 2.315 108 I HA -0.295 3.860 4.170 -0.025 0.000 0.248 108 I C 1.610 177.739 176.117 0.020 0.000 1.117 108 I CA 0.904 62.220 61.300 0.028 0.000 1.404 108 I CB -0.309 37.712 38.000 0.034 0.000 1.071 108 I HN 0.200 nan 8.210 nan 0.000 0.419 109 N N 0.891 119.596 118.700 0.008 0.000 2.142 109 N HA -0.160 4.565 4.740 -0.025 0.000 0.186 109 N C 1.401 176.921 175.510 0.017 0.000 1.023 109 N CA 1.347 54.408 53.050 0.018 0.000 0.852 109 N CB -0.504 38.007 38.487 0.040 0.000 0.998 109 N HN 0.314 nan 8.380 nan 0.000 0.424 110 D N 1.091 121.496 120.400 0.008 0.000 2.149 110 D HA -0.055 4.570 4.640 -0.025 0.000 0.198 110 D C 1.575 177.883 176.300 0.013 0.000 0.990 110 D CA 0.961 54.965 54.000 0.006 0.000 0.839 110 D CB -0.245 40.550 40.800 -0.008 0.000 0.948 110 D HN 0.278 nan 8.370 nan 0.000 0.460 111 A N -0.463 122.369 122.820 0.020 0.000 2.208 111 A HA 0.389 4.694 4.320 -0.025 0.000 0.209 111 A C 1.775 179.378 177.584 0.031 0.000 1.161 111 A CA 1.087 53.140 52.037 0.027 0.000 0.782 111 A CB -0.278 18.743 19.000 0.034 0.000 0.816 111 A HN 0.260 nan 8.150 nan 0.000 0.477 112 G N -0.888 107.931 108.800 0.031 0.000 2.137 112 G HA2 -0.220 3.725 3.960 -0.025 0.000 0.237 112 G HA3 -0.220 3.725 3.960 -0.025 0.000 0.237 112 G C -0.031 174.900 174.900 0.052 0.000 1.002 112 G CA 0.286 45.409 45.100 0.038 0.000 0.702 112 G HN 0.514 nan 8.290 nan 0.000 0.515 113 I N 1.292 121.893 120.570 0.051 0.000 2.315 113 I HA 0.335 4.489 4.170 -0.025 0.000 0.291 113 I C -1.991 174.163 176.117 0.062 0.000 1.006 113 I CA -2.543 58.798 61.300 0.068 0.000 1.265 113 I CB 1.470 39.510 38.000 0.066 0.000 1.387 113 I HN -0.182 nan 8.210 nan 0.000 0.475 114 P HA 0.012 nan 4.420 nan 0.000 0.261 114 P C -0.761 176.549 177.300 0.016 0.000 1.203 114 P CA -0.136 62.978 63.100 0.024 0.000 0.767 114 P CB 0.351 32.160 31.700 0.181 0.000 0.785 115 L N 5.833 126.959 121.223 -0.162 0.000 2.282 115 L HA 0.581 4.906 4.340 -0.025 0.000 0.288 115 L C -1.196 175.471 176.870 -0.338 0.000 1.033 115 L CA -0.147 54.634 54.840 -0.098 0.000 0.807 115 L CB -0.016 42.015 42.059 -0.047 0.000 1.209 115 L HN 0.126 nan 8.230 nan 0.000 0.423 116 F N 1.921 121.868 119.950 -0.005 0.000 2.579 116 F HA 0.778 5.290 4.527 -0.026 0.000 0.324 116 F C 0.306 176.128 175.800 0.036 0.000 1.058 116 F CA -0.353 57.650 58.000 0.005 0.000 0.944 116 F CB 2.485 41.481 39.000 -0.007 0.000 1.245 116 F HN 0.589 nan 8.300 nan 0.000 0.477 117 T N -1.244 113.448 114.554 0.230 0.000 2.906 117 T HA 0.760 5.095 4.350 -0.025 0.000 0.295 117 T C -1.458 173.352 174.700 0.184 0.000 1.061 117 T CA -0.848 61.355 62.100 0.173 0.000 1.000 117 T CB 1.593 70.537 68.868 0.127 0.000 1.103 117 T HN 0.338 nan 8.240 nan 0.000 0.486 118 V N 2.961 122.977 119.914 0.170 0.000 2.384 118 V HA 0.386 4.491 4.120 -0.025 0.000 0.287 118 V C 0.310 176.520 176.094 0.194 0.000 1.020 118 V CA 0.037 62.456 62.300 0.199 0.000 0.850 118 V CB 0.684 32.630 31.823 0.204 0.000 0.987 118 V HN 1.146 nan 8.190 nan 0.000 0.436 119 D N 2.154 122.671 120.400 0.195 0.000 2.382 119 D HA -0.174 4.451 4.640 -0.025 0.000 0.163 119 D C 0.876 177.211 176.300 0.059 0.000 1.469 119 D CA 2.315 56.382 54.000 0.111 0.000 1.338 119 D CB -0.876 39.945 40.800 0.035 0.000 1.241 119 D HN 0.657 nan 8.370 nan 0.000 0.441 120 T N 0.845 115.444 114.554 0.075 0.000 2.848 120 T HA 0.518 4.853 4.350 -0.025 0.000 0.283 120 T C 0.427 175.166 174.700 0.065 0.000 0.919 120 T CA 0.364 62.496 62.100 0.054 0.000 1.071 120 T CB 0.856 69.763 68.868 0.065 0.000 0.912 120 T HN 0.360 nan 8.240 nan 0.000 0.570 121 A N 3.890 126.736 122.820 0.043 0.000 2.457 121 A HA 0.510 4.815 4.320 -0.025 0.000 0.298 121 A C 0.723 178.334 177.584 0.045 0.000 1.288 121 A CA -0.325 51.742 52.037 0.050 0.000 0.956 121 A CB -0.022 18.996 19.000 0.031 0.000 1.135 121 A HN 0.656 nan 8.150 nan 0.000 0.535 122 T N 2.868 117.455 114.554 0.056 0.000 2.912 122 T HA 0.559 4.893 4.350 -0.025 0.000 0.299 122 T C -2.065 172.635 174.700 -0.000 0.000 1.052 122 T CA -1.261 60.869 62.100 0.050 0.000 0.996 122 T CB 1.480 70.429 68.868 0.135 0.000 1.070 122 T HN 0.248 nan 8.240 nan 0.000 0.465 123 P HA -0.064 nan 4.420 nan 0.000 0.218 123 P C 0.708 177.899 177.300 -0.181 0.000 1.146 123 P CA 1.313 64.319 63.100 -0.157 0.000 0.813 123 P CB 0.009 31.558 31.700 -0.251 0.000 0.778 124 H N -1.270 117.786 119.070 -0.023 0.000 2.524 124 H HA 0.192 4.733 4.556 -0.025 0.000 0.282 124 H C 0.940 176.223 175.328 -0.074 0.000 1.016 124 H CA 0.314 56.339 56.048 -0.037 0.000 1.270 124 H CB -0.178 29.573 29.762 -0.017 0.000 1.394 124 H HN 0.118 nan 8.280 nan 0.000 0.568 125 A N 0.226 123.054 122.820 0.013 0.000 2.304 125 A HA 0.298 4.603 4.320 -0.025 0.000 0.301 125 A C 1.051 178.513 177.584 -0.203 0.000 1.132 125 A CA -0.508 51.466 52.037 -0.104 0.000 0.819 125 A CB 0.461 19.431 19.000 -0.051 0.000 1.094 125 A HN 0.261 nan 8.150 nan 0.000 0.492 126 I N 0.770 121.077 120.570 -0.439 0.000 2.252 126 I HA -0.083 4.072 4.170 -0.025 0.000 0.245 126 I C 1.019 176.953 176.117 -0.305 0.000 1.102 126 I CA 1.036 62.051 61.300 -0.476 0.000 1.385 126 I CB 0.065 37.543 38.000 -0.869 0.000 1.064 126 I HN 0.737 nan 8.210 nan 0.000 0.414 127 N N 0.713 119.230 118.700 -0.304 0.000 2.264 127 N HA 0.142 4.867 4.740 -0.025 0.000 0.288 127 N C -1.768 173.821 175.510 0.132 0.000 1.094 127 N CA -0.428 52.642 53.050 0.032 0.000 0.817 127 N CB 2.150 40.781 38.487 0.240 0.000 1.604 127 N HN 0.044 nan 8.380 nan 0.000 0.473 128 N N 1.754 120.558 118.700 0.172 0.000 2.392 128 N HA 0.304 5.029 4.740 -0.025 0.000 0.283 128 N C -1.294 174.364 175.510 0.245 0.000 1.003 128 N CA -0.106 53.066 53.050 0.203 0.000 0.892 128 N CB 1.146 39.745 38.487 0.187 0.000 1.193 128 N HN 0.376 nan 8.380 nan 0.000 0.487 129 T N 1.993 116.689 114.554 0.236 0.000 2.771 129 T HA 0.419 4.754 4.350 -0.025 0.000 0.281 129 T C -0.073 174.796 174.700 0.282 0.000 0.982 129 T CA -0.260 61.989 62.100 0.249 0.000 0.978 129 T CB 1.659 70.640 68.868 0.188 0.000 0.930 129 T HN 0.575 nan 8.240 nan 0.000 0.447 130 T N 1.215 115.983 114.554 0.357 0.000 2.653 130 T HA 0.518 4.853 4.350 -0.025 0.000 0.306 130 T C -0.835 174.066 174.700 0.334 0.000 1.426 130 T CA -0.537 61.764 62.100 0.336 0.000 1.008 130 T CB 0.984 70.018 68.868 0.277 0.000 1.692 130 T HN 0.458 nan 8.240 nan 0.000 0.483 131 S N 1.324 117.118 115.700 0.155 0.000 2.738 131 S HA 0.513 4.968 4.470 -0.025 0.000 0.284 131 S C -0.225 174.052 174.600 -0.539 0.000 1.146 131 S CA -0.663 57.499 58.200 -0.062 0.000 0.997 131 S CB 0.756 63.951 63.200 -0.007 0.000 1.081 131 S HN 0.681 nan 8.310 nan 0.000 0.553 132 N N 1.935 120.152 118.700 -0.805 0.000 2.663 132 N HA 0.143 4.868 4.740 -0.025 0.000 0.250 132 N C 0.277 175.591 175.510 -0.327 0.000 1.129 132 N CA -0.061 52.446 53.050 -0.905 0.000 0.995 132 N CB -0.555 37.493 38.487 -0.731 0.000 1.324 132 N HN 0.398 nan 8.380 nan 0.000 0.512 133 N N 1.985 120.509 118.700 -0.292 0.000 2.396 133 N HA -0.117 4.607 4.740 -0.025 0.000 0.180 133 N C 0.692 176.082 175.510 -0.201 0.000 1.028 133 N CA 0.799 53.707 53.050 -0.237 0.000 0.893 133 N CB 0.048 38.355 38.487 -0.299 0.000 0.967 133 N HN 0.573 nan 8.380 nan 0.000 0.440 134 Y N 1.329 121.582 120.300 -0.078 0.000 2.145 134 Y HA -0.081 4.454 4.550 -0.025 0.000 0.286 134 Y C 2.771 178.665 175.900 -0.009 0.000 1.145 134 Y CA 1.032 59.114 58.100 -0.030 0.000 1.148 134 Y CB -0.466 37.975 38.460 -0.031 0.000 0.981 134 Y HN -0.017 nan 8.280 nan 0.000 0.507 135 S N 0.153 115.931 115.700 0.130 0.000 2.355 135 S HA -0.135 4.320 4.470 -0.025 0.000 0.222 135 S C 2.072 176.708 174.600 0.059 0.000 1.031 135 S CA 1.214 59.461 58.200 0.079 0.000 0.993 135 S CB -0.536 62.692 63.200 0.046 0.000 0.859 135 S HN 0.310 nan 8.310 nan 0.000 0.453 136 I N 1.550 122.135 120.570 0.026 0.000 2.118 136 I HA -0.226 3.928 4.170 -0.025 0.000 0.241 136 I C 2.703 178.870 176.117 0.084 0.000 1.070 136 I CA 1.398 62.722 61.300 0.041 0.000 1.327 136 I CB -0.915 37.089 38.000 0.007 0.000 1.034 136 I HN 0.397 nan 8.210 nan 0.000 0.405 137 G N 0.129 108.977 108.800 0.081 0.000 2.440 137 G HA2 -0.253 3.692 3.960 -0.025 0.000 0.218 137 G HA3 -0.253 3.692 3.960 -0.025 0.000 0.218 137 G C 1.796 176.769 174.900 0.121 0.000 1.154 137 G CA 0.930 46.111 45.100 0.134 0.000 0.767 137 G HN 0.526 nan 8.290 nan 0.000 0.552 138 A N 0.769 123.651 122.820 0.102 0.000 1.854 138 A HA 0.067 4.372 4.320 -0.025 0.000 0.214 138 A C 2.153 179.780 177.584 0.072 0.000 1.192 138 A CA 1.770 53.862 52.037 0.093 0.000 0.611 138 A CB -0.416 18.652 19.000 0.113 0.000 0.832 138 A HN 0.408 nan 8.150 nan 0.000 0.442 139 E N -0.670 119.576 120.200 0.075 0.000 2.085 139 E HA -0.212 4.122 4.350 -0.025 0.000 0.194 139 E C 1.928 178.566 176.600 0.064 0.000 0.994 139 E CA 1.277 57.715 56.400 0.064 0.000 0.801 139 E CB -0.262 29.477 29.700 0.066 0.000 0.743 139 E HN 0.467 nan 8.360 nan 0.000 0.453 140 L N 0.727 122.009 121.223 0.098 0.000 2.046 140 L HA -0.139 4.186 4.340 -0.025 0.000 0.208 140 L C 2.186 179.082 176.870 0.044 0.000 1.077 140 L CA 1.891 56.809 54.840 0.130 0.000 0.747 140 L CB -0.433 41.760 42.059 0.223 0.000 0.896 140 L HN 0.040 nan 8.230 nan 0.000 0.432 141 A N -0.867 121.969 122.820 0.025 0.000 1.898 141 A HA -0.119 4.186 4.320 -0.025 0.000 0.216 141 A C 2.229 179.718 177.584 -0.158 0.000 1.181 141 A CA 1.682 53.661 52.037 -0.096 0.000 0.620 141 A CB -0.786 18.154 19.000 -0.098 0.000 0.819 141 A HN 0.459 nan 8.150 nan 0.000 0.442 142 L N -0.990 120.183 121.223 -0.084 0.000 2.046 142 L HA -0.236 4.089 4.340 -0.025 0.000 0.208 142 L C 2.834 179.628 176.870 -0.126 0.000 1.077 142 L CA 1.675 56.459 54.840 -0.094 0.000 0.747 142 L CB -0.433 41.621 42.059 -0.008 0.000 0.896 142 L HN 0.447 nan 8.230 nan 0.000 0.432 143 Q N 0.273 120.024 119.800 -0.081 0.000 2.030 143 Q HA -0.284 4.041 4.340 -0.025 0.000 0.204 143 Q C 2.248 178.152 176.000 -0.160 0.000 0.986 143 Q CA 2.195 57.965 55.803 -0.055 0.000 0.843 143 Q CB -0.350 28.419 28.738 0.052 0.000 0.904 143 Q HN 0.424 nan 8.270 nan 0.000 0.420 144 M N -1.042 118.310 119.600 -0.413 0.000 2.108 144 M HA -0.172 4.293 4.480 -0.025 0.000 0.261 144 M C 1.671 177.738 176.300 -0.388 0.000 1.066 144 M CA 1.653 56.514 55.300 -0.732 0.000 1.107 144 M CB -0.036 31.940 32.600 -1.039 0.000 1.356 144 M HN 0.172 nan 8.290 nan 0.000 0.406 145 V N 0.839 120.524 119.914 -0.382 0.000 2.343 145 V HA -0.226 3.878 4.120 -0.025 0.000 0.247 145 V C 2.723 178.612 176.094 -0.340 0.000 1.051 145 V CA 1.862 63.885 62.300 -0.463 0.000 1.036 145 V CB -1.556 29.769 31.823 -0.830 0.000 0.654 145 V HN 0.669 nan 8.190 nan 0.000 0.451 146 A N 0.003 122.681 122.820 -0.236 0.000 1.902 146 A HA -0.242 4.063 4.320 -0.025 0.000 0.217 146 A C 1.964 179.505 177.584 -0.071 0.000 1.181 146 A CA 2.010 53.972 52.037 -0.126 0.000 0.623 146 A CB -0.641 18.318 19.000 -0.068 0.000 0.818 146 A HN 0.521 nan 8.150 nan 0.000 0.443 147 D N -0.170 120.204 120.400 -0.044 0.000 2.218 147 D HA -0.073 4.552 4.640 -0.025 0.000 0.204 147 D C 1.637 177.939 176.300 0.003 0.000 0.976 147 D CA 0.781 54.795 54.000 0.024 0.000 0.853 147 D CB -0.227 40.661 40.800 0.147 0.000 0.939 147 D HN 0.437 nan 8.370 nan 0.000 0.481 148 L N -0.626 120.566 121.223 -0.052 0.000 2.554 148 L HA 0.118 4.443 4.340 -0.025 0.000 0.226 148 L C 1.450 178.286 176.870 -0.057 0.000 1.137 148 L CA 0.412 55.219 54.840 -0.055 0.000 0.863 148 L CB -0.083 41.917 42.059 -0.099 0.000 0.985 148 L HN 0.142 nan 8.230 nan 0.000 0.451 149 G N -0.171 108.591 108.800 -0.063 0.000 2.153 149 G HA2 -0.282 3.663 3.960 -0.025 0.000 0.252 149 G HA3 -0.282 3.663 3.960 -0.025 0.000 0.252 149 G C 0.943 175.811 174.900 -0.053 0.000 0.994 149 G CA 0.260 45.333 45.100 -0.045 0.000 0.698 149 G HN 0.672 nan 8.290 nan 0.000 0.521 150 G N -1.086 107.640 108.800 -0.123 0.000 2.143 150 G HA2 -0.179 3.766 3.960 -0.025 0.000 0.248 150 G HA3 -0.179 3.766 3.960 -0.025 0.000 0.248 150 G C 0.073 174.952 174.900 -0.035 0.000 0.991 150 G CA 1.434 46.459 45.100 -0.125 0.000 0.689 150 G HN 1.600 nan 8.290 nan 0.000 0.522 151 K N -0.488 119.882 120.400 -0.050 0.000 2.553 151 K HA 0.621 4.926 4.320 -0.025 0.000 0.250 151 K C 0.009 176.585 176.600 -0.040 0.000 0.953 151 K CA 0.031 56.302 56.287 -0.026 0.000 0.800 151 K CB 1.428 33.924 32.500 -0.006 0.000 1.243 151 K HN 1.459 nan 8.250 nan 0.000 0.435 152 G N 2.053 110.828 108.800 -0.041 0.000 2.356 152 G HA2 0.038 3.983 3.960 -0.025 0.000 0.300 152 G HA3 0.038 3.983 3.960 -0.025 0.000 0.300 152 G C -1.950 172.915 174.900 -0.058 0.000 1.331 152 G CA -0.997 44.075 45.100 -0.045 0.000 0.905 152 G HN 0.523 nan 8.290 nan 0.000 0.587 153 N N -0.956 117.701 118.700 -0.071 0.000 2.430 153 N HA 0.653 5.378 4.740 -0.025 0.000 0.298 153 N C -0.739 174.727 175.510 -0.072 0.000 1.130 153 N CA -0.373 52.622 53.050 -0.092 0.000 0.894 153 N CB 2.279 40.675 38.487 -0.151 0.000 1.209 153 N HN 0.453 nan 8.380 nan 0.000 0.503 154 V N 2.002 121.882 119.914 -0.058 0.000 2.443 154 V HA 0.258 4.363 4.120 -0.025 0.000 0.293 154 V C -0.193 175.918 176.094 0.029 0.000 1.021 154 V CA -0.847 61.454 62.300 0.001 0.000 0.848 154 V CB 1.653 33.466 31.823 -0.017 0.000 0.998 154 V HN 0.470 nan 8.190 nan 0.000 0.424 155 L N 6.600 127.871 121.223 0.079 0.000 2.319 155 L HA 0.551 4.876 4.340 -0.025 0.000 0.280 155 L C -0.327 176.695 176.870 0.255 0.000 1.099 155 L CA 0.591 55.500 54.840 0.114 0.000 0.828 155 L CB 1.198 43.331 42.059 0.122 0.000 1.150 155 L HN 0.464 nan 8.230 nan 0.000 0.442 156 V N 6.201 126.244 119.914 0.215 0.000 2.448 156 V HA 0.381 4.486 4.120 -0.025 0.000 0.295 156 V C -0.580 175.700 176.094 0.310 0.000 1.025 156 V CA -0.382 62.165 62.300 0.411 0.000 0.859 156 V CB 1.462 33.492 31.823 0.346 0.000 0.988 156 V HN 0.487 nan 8.190 nan 0.000 0.431 157 F N 3.881 124.046 119.950 0.359 0.000 2.371 157 F HA 0.444 4.953 4.527 -0.030 0.000 0.363 157 F C 0.742 176.730 175.800 0.314 0.000 1.122 157 F CA -0.320 57.818 58.000 0.231 0.000 1.129 157 F CB 0.957 40.018 39.000 0.102 0.000 1.173 157 F HN 0.447 nan 8.300 nan 0.000 0.489 158 N N 1.881 120.767 118.700 0.310 0.000 2.644 158 N HA 0.202 4.927 4.740 -0.025 0.000 0.313 158 N C 1.128 176.716 175.510 0.131 0.000 1.863 158 N CA -0.003 53.188 53.050 0.235 0.000 0.918 158 N CB 0.524 38.998 38.487 -0.021 0.000 1.320 158 N HN 0.647 nan 8.380 nan 0.000 0.490 159 G N -0.992 107.935 108.800 0.211 0.000 2.572 159 G HA2 -0.028 3.916 3.960 -0.025 0.000 0.216 159 G HA3 -0.028 3.916 3.960 -0.025 0.000 0.216 159 G C 0.319 175.069 174.900 -0.249 0.000 1.133 159 G CA 0.350 45.438 45.100 -0.020 0.000 0.791 159 G HN 0.361 nan 8.290 nan 0.000 0.538 160 F N -1.046 118.960 119.950 0.093 0.000 2.850 160 F HA 0.354 4.865 4.527 -0.027 0.000 0.329 160 F C 1.195 177.017 175.800 0.036 0.000 1.182 160 F CA -1.273 56.737 58.000 0.017 0.000 1.270 160 F CB 0.417 39.353 39.000 -0.106 0.000 0.979 160 F HN 0.068 nan 8.300 nan 0.000 0.506 161 Y N 0.010 120.336 120.300 0.043 0.000 2.384 161 Y HA -0.245 4.290 4.550 -0.025 0.000 0.289 161 Y C 2.416 178.328 175.900 0.020 0.000 1.152 161 Y CA 1.536 59.640 58.100 0.007 0.000 1.258 161 Y CB -0.114 38.294 38.460 -0.086 0.000 0.979 161 Y HN 0.106 nan 8.280 nan 0.000 0.549 162 S N -0.962 114.784 115.700 0.076 0.000 2.515 162 S HA 0.022 4.476 4.470 -0.025 0.000 0.231 162 S C 0.371 174.966 174.600 -0.009 0.000 0.987 162 S CA 0.181 58.394 58.200 0.022 0.000 0.936 162 S CB -0.405 62.819 63.200 0.040 0.000 0.766 162 S HN 0.024 nan 8.310 nan 0.000 0.528 163 V N 3.131 123.044 119.914 -0.001 0.000 2.364 163 V HA 0.225 4.330 4.120 -0.025 0.000 0.272 163 V C -1.464 174.563 176.094 -0.111 0.000 1.036 163 V CA -1.599 60.677 62.300 -0.040 0.000 0.880 163 V CB 1.232 33.028 31.823 -0.044 0.000 0.991 163 V HN 0.178 nan 8.190 nan 0.000 0.460 164 P HA -0.223 nan 4.420 nan 0.000 0.217 164 P C 1.855 179.062 177.300 -0.154 0.000 1.162 164 P CA 1.992 65.014 63.100 -0.130 0.000 0.901 164 P CB -0.029 31.627 31.700 -0.074 0.000 0.793 165 V N -2.864 116.961 119.914 -0.149 0.000 2.392 165 V HA -0.280 3.825 4.120 -0.025 0.000 0.249 165 V C 2.151 178.167 176.094 -0.129 0.000 1.059 165 V CA 2.203 64.401 62.300 -0.170 0.000 1.051 165 V CB -1.999 29.704 31.823 -0.200 0.000 0.658 165 V HN 0.125 nan 8.190 nan 0.000 0.455 166 c N -0.045 118.491 118.600 -0.106 0.000 2.446 166 c HA 0.014 4.568 4.570 -0.025 0.000 0.279 166 c C 2.735 176.880 174.090 0.091 0.000 1.366 166 c CA 1.284 57.623 56.329 0.017 0.000 1.763 166 c CB -1.061 41.469 42.510 0.033 0.000 1.929 166 c HN 0.733 nan 8.230 nan 0.000 0.509 167 K N 1.105 121.425 120.400 -0.133 0.000 2.025 167 K HA -0.098 4.207 4.320 -0.025 0.000 0.207 167 K C 1.778 178.369 176.600 -0.015 0.000 1.049 167 K CA 1.469 57.569 56.287 -0.311 0.000 0.933 167 K CB -0.206 31.913 32.500 -0.636 0.000 0.714 167 K HN 0.427 nan 8.250 nan 0.000 0.438 168 I N 0.886 121.402 120.570 -0.090 0.000 2.127 168 I HA -0.301 3.854 4.170 -0.025 0.000 0.241 168 I C 2.526 178.649 176.117 0.010 0.000 1.075 168 I CA 1.446 62.668 61.300 -0.130 0.000 1.334 168 I CB -0.296 37.458 38.000 -0.410 0.000 1.040 168 I HN 0.165 nan 8.210 nan 0.000 0.405 169 R N -0.391 120.163 120.500 0.090 0.000 2.105 169 R HA -0.235 4.090 4.340 -0.025 0.000 0.239 169 R C 2.379 178.930 176.300 0.420 0.000 1.135 169 R CA 1.875 58.131 56.100 0.261 0.000 0.967 169 R CB -0.601 29.883 30.300 0.306 0.000 0.861 169 R HN 0.374 nan 8.270 nan 0.000 0.442 170 Y N 1.874 122.381 120.300 0.345 0.000 2.163 170 Y HA -0.191 4.343 4.550 -0.027 0.000 0.288 170 Y C 1.684 177.612 175.900 0.048 0.000 1.136 170 Y CA 1.637 59.847 58.100 0.184 0.000 1.147 170 Y CB -0.138 38.562 38.460 0.401 0.000 0.987 170 Y HN -0.021 nan 8.280 nan 0.000 0.509 171 D N -0.212 120.278 120.400 0.150 0.000 2.117 171 D HA -0.187 4.438 4.640 -0.025 0.000 0.197 171 D C 2.099 178.396 176.300 -0.005 0.000 0.987 171 D CA 1.306 55.337 54.000 0.051 0.000 0.829 171 D CB -0.236 40.651 40.800 0.145 0.000 0.961 171 D HN 0.442 nan 8.370 nan 0.000 0.460 172 Q N -0.100 119.719 119.800 0.031 0.000 2.084 172 Q HA -0.131 4.194 4.340 -0.025 0.000 0.202 172 Q C 2.352 178.353 176.000 0.003 0.000 0.978 172 Q CA 1.106 56.953 55.803 0.073 0.000 0.844 172 Q CB -0.447 28.347 28.738 0.093 0.000 0.898 172 Q HN 0.454 nan 8.270 nan 0.000 0.426 173 M N 0.005 119.515 119.600 -0.151 0.000 2.132 173 M HA -0.068 4.397 4.480 -0.025 0.000 0.263 173 M C 1.872 177.972 176.300 -0.333 0.000 1.065 173 M CA 1.832 56.952 55.300 -0.301 0.000 1.122 173 M CB -0.305 31.929 32.600 -0.609 0.000 1.365 173 M HN -0.120 nan 8.290 nan 0.000 0.411 174 K N -1.025 119.118 120.400 -0.429 0.000 2.097 174 K HA -0.178 4.126 4.320 -0.025 0.000 0.206 174 K C 2.120 178.644 176.600 -0.126 0.000 1.049 174 K CA 1.668 57.741 56.287 -0.356 0.000 0.933 174 K CB -0.428 31.777 32.500 -0.492 0.000 0.717 174 K HN 0.567 nan 8.250 nan 0.000 0.442 175 Y N 0.296 120.501 120.300 -0.158 0.000 2.200 175 Y HA -0.221 4.313 4.550 -0.025 0.000 0.290 175 Y C 1.840 177.714 175.900 -0.043 0.000 1.137 175 Y CA 1.085 59.140 58.100 -0.076 0.000 1.163 175 Y CB 0.095 38.532 38.460 -0.038 0.000 0.988 175 Y HN -0.193 nan 8.280 nan 0.000 0.518 176 V N -0.012 119.851 119.914 -0.085 0.000 2.343 176 V HA -0.301 3.804 4.120 -0.025 0.000 0.247 176 V C 2.086 178.183 176.094 0.004 0.000 1.051 176 V CA 1.655 63.913 62.300 -0.070 0.000 1.036 176 V CB -0.609 31.216 31.823 0.002 0.000 0.654 176 V HN 0.350 nan 8.190 nan 0.000 0.451 177 L N -0.404 120.790 121.223 -0.049 0.000 2.376 177 L HA -0.059 4.266 4.340 -0.025 0.000 0.219 177 L C 2.262 179.131 176.870 -0.002 0.000 1.133 177 L CA 1.420 56.264 54.840 0.007 0.000 0.816 177 L CB -0.746 41.247 42.059 -0.111 0.000 0.933 177 L HN 0.365 nan 8.230 nan 0.000 0.449 178 E N -0.516 119.618 120.200 -0.110 0.000 2.204 178 E HA -0.193 4.142 4.350 -0.025 0.000 0.195 178 E C 2.121 178.605 176.600 -0.194 0.000 0.990 178 E CA 1.005 57.317 56.400 -0.147 0.000 0.821 178 E CB -0.144 29.441 29.700 -0.191 0.000 0.750 178 E HN 0.515 nan 8.360 nan 0.000 0.477 179 A N 0.180 122.835 122.820 -0.274 0.000 2.206 179 A HA 0.002 4.306 4.320 -0.025 0.000 0.211 179 A C 0.186 177.327 177.584 -0.739 0.000 1.158 179 A CA 0.442 52.169 52.037 -0.517 0.000 0.761 179 A CB -0.007 18.590 19.000 -0.671 0.000 0.801 179 A HN 0.107 nan 8.150 nan 0.000 0.473 180 F N -0.352 119.526 119.950 -0.120 0.000 2.532 180 F HA 0.337 4.849 4.527 -0.025 0.000 0.365 180 F C -1.669 174.080 175.800 -0.084 0.000 1.112 180 F CA -2.041 55.902 58.000 -0.094 0.000 1.082 180 F CB 1.772 40.715 39.000 -0.096 0.000 1.319 180 F HN -0.026 nan 8.300 nan 0.000 0.457 181 P HA -0.131 nan 4.420 nan 0.000 0.220 181 P C 0.574 177.889 177.300 0.025 0.000 1.148 181 P CA 1.347 64.452 63.100 0.008 0.000 0.803 181 P CB 0.484 32.173 31.700 -0.018 0.000 0.782 182 D N -0.578 119.854 120.400 0.052 0.000 2.347 182 D HA 0.034 4.658 4.640 -0.025 0.000 0.213 182 D C 0.484 176.792 176.300 0.014 0.000 0.985 182 D CA 0.385 54.404 54.000 0.031 0.000 0.879 182 D CB 0.225 41.047 40.800 0.036 0.000 0.919 182 D HN 0.070 nan 8.370 nan 0.000 0.526 183 V N 2.332 122.262 119.914 0.028 0.000 2.407 183 V HA 0.233 4.338 4.120 -0.025 0.000 0.278 183 V C 0.229 176.304 176.094 -0.032 0.000 1.037 183 V CA -0.436 61.848 62.300 -0.027 0.000 0.900 183 V CB 1.636 33.412 31.823 -0.077 0.000 0.983 183 V HN -0.131 nan 8.190 nan 0.000 0.459 184 K N 5.080 125.450 120.400 -0.051 0.000 2.375 184 K HA 0.629 4.934 4.320 -0.025 0.000 0.249 184 K C -1.084 175.478 176.600 -0.064 0.000 0.942 184 K CA -0.744 55.513 56.287 -0.051 0.000 0.806 184 K CB 3.013 35.489 32.500 -0.040 0.000 1.227 184 K HN 0.424 nan 8.250 nan 0.000 0.430 185 I N 3.644 124.177 120.570 -0.062 0.000 2.325 185 I HA 0.235 4.390 4.170 -0.025 0.000 0.291 185 I C 0.811 176.911 176.117 -0.028 0.000 1.019 185 I CA -0.684 60.587 61.300 -0.049 0.000 1.302 185 I CB 0.524 38.491 38.000 -0.056 0.000 1.401 185 I HN 0.444 nan 8.210 nan 0.000 0.485 186 I N 3.303 123.856 120.570 -0.028 0.000 2.529 186 I HA 0.327 4.482 4.170 -0.025 0.000 0.284 186 I C -0.095 176.029 176.117 0.012 0.000 1.082 186 I CA -0.442 60.849 61.300 -0.016 0.000 1.406 186 I CB 0.548 38.514 38.000 -0.057 0.000 1.405 186 I HN 0.472 nan 8.210 nan 0.000 0.548 187 E N 6.334 126.549 120.200 0.025 0.000 2.216 187 E HA 0.460 4.795 4.350 -0.025 0.000 0.279 187 E C -2.140 174.481 176.600 0.035 0.000 0.997 187 E CA -1.532 54.880 56.400 0.021 0.000 0.817 187 E CB 0.922 30.630 29.700 0.015 0.000 1.096 187 E HN 0.582 nan 8.360 nan 0.000 0.393 188 P HA 0.248 nan 4.420 nan 0.000 0.279 188 P C -0.647 176.636 177.300 -0.029 0.000 1.252 188 P CA -0.514 62.578 63.100 -0.012 0.000 0.811 188 P CB 1.012 32.697 31.700 -0.026 0.000 1.035 189 E N 0.326 120.503 120.200 -0.037 0.000 2.338 189 E HA 0.235 4.570 4.350 -0.025 0.000 0.272 189 E C -0.079 176.441 176.600 -0.133 0.000 1.029 189 E CA -0.420 55.946 56.400 -0.056 0.000 0.872 189 E CB 0.467 30.164 29.700 -0.006 0.000 1.015 189 E HN 0.320 nan 8.360 nan 0.000 0.417 190 L N 2.475 123.529 121.223 -0.282 0.000 2.456 190 L HA 0.314 4.639 4.340 -0.025 0.000 0.257 190 L C 0.384 177.091 176.870 -0.272 0.000 1.162 190 L CA -0.415 54.185 54.840 -0.401 0.000 0.808 190 L CB 0.497 42.039 42.059 -0.862 0.000 1.136 190 L HN 0.309 nan 8.230 nan 0.000 0.466 191 R N 1.059 121.472 120.500 -0.144 0.000 2.229 191 R HA 0.177 4.502 4.340 -0.025 0.000 0.332 191 R C -1.043 175.378 176.300 0.201 0.000 0.989 191 R CA -0.525 55.581 56.100 0.010 0.000 0.842 191 R CB 0.423 30.710 30.300 -0.022 0.000 1.119 191 R HN 0.449 nan 8.270 nan 0.000 0.456 192 D N 3.136 123.781 120.400 0.408 0.000 2.308 192 D HA 0.236 4.861 4.640 -0.025 0.000 0.251 192 D C 0.036 176.587 176.300 0.419 0.000 1.127 192 D CA -0.431 53.873 54.000 0.506 0.000 0.876 192 D CB 1.296 42.425 40.800 0.547 0.000 1.176 192 D HN 0.202 nan 8.370 nan 0.000 0.446 193 V N -1.174 118.960 119.914 0.367 0.000 3.074 193 V HA 0.726 4.831 4.120 -0.025 0.000 0.314 193 V C -0.440 175.894 176.094 0.400 0.000 1.117 193 V CA -1.097 61.370 62.300 0.279 0.000 1.014 193 V CB 1.959 33.864 31.823 0.135 0.000 1.057 193 V HN 0.562 nan 8.190 nan 0.000 0.438 194 I N 2.922 123.700 120.570 0.346 0.000 2.499 194 I HA 0.579 4.734 4.170 -0.025 0.000 0.288 194 I C -2.088 174.130 176.117 0.169 0.000 1.048 194 I CA -1.395 60.086 61.300 0.302 0.000 1.062 194 I CB 2.447 40.668 38.000 0.368 0.000 1.238 194 I HN 0.742 nan 8.210 nan 0.000 0.426 195 P HA 0.458 nan 4.420 nan 0.000 0.321 195 P C -0.834 176.530 177.300 0.106 0.000 1.304 195 P CA -0.558 62.617 63.100 0.125 0.000 0.759 195 P CB 0.382 32.132 31.700 0.084 0.000 1.385 196 N N -2.655 116.093 118.700 0.079 0.000 2.758 196 N HA -0.137 4.588 4.740 -0.025 0.000 0.248 196 N C 0.525 176.064 175.510 0.048 0.000 1.076 196 N CA 0.764 53.844 53.050 0.050 0.000 0.696 196 N CB -2.044 36.467 38.487 0.040 0.000 0.979 196 N HN 0.375 nan 8.380 nan 0.000 0.550 197 T N -0.140 114.444 114.554 0.049 0.000 2.674 197 T HA -0.096 4.239 4.350 -0.025 0.000 0.265 197 T C 1.864 176.517 174.700 -0.078 0.000 1.039 197 T CA 1.335 63.438 62.100 0.005 0.000 1.150 197 T CB -0.010 68.822 68.868 -0.061 0.000 0.864 197 T HN 0.325 nan 8.240 nan 0.000 0.427 198 I N 1.946 122.457 120.570 -0.099 0.000 2.163 198 I HA -0.251 3.904 4.170 -0.025 0.000 0.243 198 I C 3.069 179.172 176.117 -0.023 0.000 1.085 198 I CA 1.601 62.839 61.300 -0.102 0.000 1.347 198 I CB -0.593 37.355 38.000 -0.086 0.000 1.044 198 I HN 0.441 nan 8.210 nan 0.000 0.408 199 Q N 0.822 120.614 119.800 -0.013 0.000 2.172 199 Q HA -0.125 4.200 4.340 -0.025 0.000 0.200 199 Q C 2.068 178.104 176.000 0.060 0.000 0.964 199 Q CA 1.820 57.619 55.803 -0.006 0.000 0.855 199 Q CB -0.391 28.318 28.738 -0.049 0.000 0.918 199 Q HN 0.536 nan 8.270 nan 0.000 0.444 200 S N 0.568 116.307 115.700 0.064 0.000 2.436 200 S HA 0.168 4.622 4.470 -0.025 0.000 0.228 200 S C 2.122 176.816 174.600 0.156 0.000 1.014 200 S CA 0.443 58.705 58.200 0.104 0.000 0.950 200 S CB -0.038 63.221 63.200 0.100 0.000 0.784 200 S HN 0.483 nan 8.310 nan 0.000 0.504 201 A N 0.880 123.767 122.820 0.111 0.000 1.929 201 A HA 0.080 4.384 4.320 -0.025 0.000 0.216 201 A C 1.954 179.617 177.584 0.133 0.000 1.176 201 A CA 1.076 53.167 52.037 0.089 0.000 0.628 201 A CB -1.155 17.708 19.000 -0.227 0.000 0.816 201 A HN 0.591 nan 8.150 nan 0.000 0.444 202 Y N 1.408 121.701 120.300 -0.011 0.000 2.128 202 Y HA -0.270 4.266 4.550 -0.024 0.000 0.284 202 Y C 2.783 178.709 175.900 0.043 0.000 1.154 202 Y CA 2.128 60.230 58.100 0.004 0.000 1.149 202 Y CB -0.132 38.321 38.460 -0.013 0.000 0.976 202 Y HN 0.343 nan 8.280 nan 0.000 0.505 203 S N 0.644 116.548 115.700 0.340 0.000 2.356 203 S HA -0.212 4.243 4.470 -0.025 0.000 0.223 203 S C 1.649 176.341 174.600 0.154 0.000 1.032 203 S CA 1.352 59.692 58.200 0.233 0.000 1.005 203 S CB -0.483 62.814 63.200 0.161 0.000 0.867 203 S HN 0.544 nan 8.310 nan 0.000 0.449 204 N N 1.260 120.063 118.700 0.170 0.000 2.104 204 N HA -0.062 4.663 4.740 -0.025 0.000 0.190 204 N C 1.750 177.348 175.510 0.146 0.000 1.024 204 N CA 0.989 54.131 53.050 0.153 0.000 0.853 204 N CB -0.618 37.996 38.487 0.213 0.000 1.008 204 N HN 0.225 nan 8.380 nan 0.000 0.424 205 V N 0.964 120.979 119.914 0.169 0.000 2.379 205 V HA -0.156 3.949 4.120 -0.025 0.000 0.245 205 V C 2.222 178.338 176.094 0.037 0.000 1.044 205 V CA 1.611 63.979 62.300 0.112 0.000 1.036 205 V CB -0.872 30.985 31.823 0.056 0.000 0.664 205 V HN 0.316 nan 8.190 nan 0.000 0.453 206 T N -0.251 114.299 114.554 -0.007 0.000 2.652 206 T HA -0.269 4.066 4.350 -0.025 0.000 0.267 206 T C 1.718 176.437 174.700 0.031 0.000 1.039 206 T CA 2.094 64.187 62.100 -0.012 0.000 1.153 206 T CB -0.440 68.438 68.868 0.017 0.000 0.863 206 T HN 0.616 nan 8.240 nan 0.000 0.428 207 D N 0.137 120.567 120.400 0.050 0.000 2.133 207 D HA -0.142 4.483 4.640 -0.025 0.000 0.195 207 D C 1.965 178.285 176.300 0.033 0.000 0.997 207 D CA 1.134 55.157 54.000 0.038 0.000 0.840 207 D CB -0.152 40.673 40.800 0.041 0.000 0.947 207 D HN 0.116 nan 8.370 nan 0.000 0.452 208 M N -0.512 119.128 119.600 0.066 0.000 2.349 208 M HA 0.151 4.616 4.480 -0.025 0.000 0.266 208 M C 1.618 178.008 176.300 0.150 0.000 1.076 208 M CA 0.866 56.237 55.300 0.119 0.000 1.126 208 M CB -0.021 32.681 32.600 0.171 0.000 1.392 208 M HN 0.122 nan 8.290 nan 0.000 0.440 209 L N -1.432 119.849 121.223 0.096 0.000 2.217 209 L HA -0.145 4.180 4.340 -0.025 0.000 0.211 209 L C 1.993 178.894 176.870 0.052 0.000 1.107 209 L CA 0.965 55.857 54.840 0.086 0.000 0.783 209 L CB -0.745 41.338 42.059 0.040 0.000 0.919 209 L HN 0.241 nan 8.230 nan 0.000 0.442 210 T N -0.717 113.848 114.554 0.019 0.000 2.737 210 T HA -0.222 4.113 4.350 -0.025 0.000 0.265 210 T C 1.947 176.612 174.700 -0.058 0.000 1.038 210 T CA 1.250 63.343 62.100 -0.012 0.000 1.144 210 T CB -0.028 68.832 68.868 -0.014 0.000 0.866 210 T HN 0.184 nan 8.240 nan 0.000 0.434 211 K N -0.328 120.002 120.400 -0.116 0.000 2.288 211 K HA -0.014 4.291 4.320 -0.025 0.000 0.201 211 K C -0.380 175.910 176.600 -0.517 0.000 1.048 211 K CA 0.839 56.931 56.287 -0.326 0.000 0.956 211 K CB 0.156 32.406 32.500 -0.416 0.000 0.746 211 K HN 0.357 nan 8.250 nan 0.000 0.461 212 Y N 0.052 120.355 120.300 0.005 0.000 2.658 212 Y HA 0.213 4.767 4.550 0.007 0.000 0.362 212 Y C -1.984 173.919 175.900 0.005 0.000 1.017 212 Y CA -2.402 55.702 58.100 0.006 0.000 1.134 212 Y CB 1.264 39.730 38.460 0.010 0.000 1.144 212 Y HN 0.059 nan 8.280 nan 0.000 0.655 213 P HA -0.084 nan 4.420 nan 0.000 0.218 213 P C -0.160 177.179 177.300 0.065 0.000 1.152 213 P CA 0.939 64.078 63.100 0.064 0.000 0.826 213 P CB 0.573 32.291 31.700 0.030 0.000 0.790 214 N N 1.475 120.219 118.700 0.074 0.000 2.530 214 N HA 0.058 4.783 4.740 -0.025 0.000 0.273 214 N C -0.120 175.420 175.510 0.049 0.000 1.173 214 N CA -0.072 53.011 53.050 0.054 0.000 0.967 214 N CB 0.519 39.036 38.487 0.051 0.000 1.109 214 N HN 0.012 nan 8.380 nan 0.000 0.453 215 E N 0.316 120.536 120.200 0.032 0.000 2.238 215 E HA 0.243 4.578 4.350 -0.025 0.000 0.264 215 E C 0.943 177.555 176.600 0.019 0.000 1.136 215 E CA 0.441 56.855 56.400 0.023 0.000 0.929 215 E CB 0.014 29.724 29.700 0.016 0.000 1.010 215 E HN 0.842 nan 8.360 nan 0.000 0.440 216 G N 3.281 112.089 108.800 0.014 0.000 2.901 216 G HA2 -0.221 3.724 3.960 -0.025 0.000 0.194 216 G HA3 -0.221 3.724 3.960 -0.025 0.000 0.194 216 G C 0.474 175.368 174.900 -0.010 0.000 1.020 216 G CA 0.055 45.158 45.100 0.005 0.000 0.787 216 G HN 0.558 nan 8.290 nan 0.000 0.477 217 D N 0.057 120.454 120.400 -0.006 0.000 2.349 217 D HA 0.511 5.136 4.640 -0.025 0.000 0.214 217 D C 0.471 176.646 176.300 -0.210 0.000 1.063 217 D CA 0.313 54.280 54.000 -0.054 0.000 0.847 217 D CB 1.692 42.523 40.800 0.051 0.000 0.933 217 D HN 0.915 nan 8.370 nan 0.000 0.513 218 V N -0.665 119.165 119.914 -0.140 0.000 2.789 218 V HA 0.632 4.737 4.120 -0.025 0.000 0.300 218 V C 0.013 176.079 176.094 -0.047 0.000 1.184 218 V CA -0.298 61.911 62.300 -0.150 0.000 0.930 218 V CB 1.661 33.361 31.823 -0.204 0.000 1.041 218 V HN 0.065 nan 8.190 nan 0.000 0.430 219 G N 4.162 112.950 108.800 -0.020 0.000 2.958 219 G HA2 0.739 4.684 3.960 -0.025 0.000 0.225 219 G HA3 0.739 4.684 3.960 -0.025 0.000 0.225 219 G C 0.226 175.175 174.900 0.081 0.000 1.036 219 G CA 0.570 45.682 45.100 0.021 0.000 0.880 219 G HN 1.582 nan 8.290 nan 0.000 0.557 220 A N 0.250 123.133 122.820 0.105 0.000 2.594 220 A HA 0.743 5.048 4.320 -0.025 0.000 0.295 220 A C -1.794 175.931 177.584 0.235 0.000 1.071 220 A CA -0.489 51.688 52.037 0.232 0.000 0.685 220 A CB 1.421 20.571 19.000 0.251 0.000 1.285 220 A HN 0.114 nan 8.150 nan 0.000 0.405 221 I N 0.145 120.910 120.570 0.324 0.000 2.533 221 I HA 0.460 4.615 4.170 -0.025 0.000 0.290 221 I C -1.044 175.323 176.117 0.418 0.000 1.056 221 I CA -0.212 61.278 61.300 0.317 0.000 1.057 221 I CB 1.468 39.587 38.000 0.198 0.000 1.240 221 I HN 0.933 nan 8.210 nan 0.000 0.423 222 W N 5.962 127.402 121.300 0.234 0.000 2.761 222 W HA 0.774 5.416 4.660 -0.030 0.000 0.340 222 W C -1.198 175.442 176.519 0.202 0.000 1.072 222 W CA -0.261 57.209 57.345 0.208 0.000 1.215 222 W CB 1.867 31.428 29.460 0.169 0.000 1.420 222 W HN 0.691 nan 8.180 nan 0.000 0.519 223 A N 2.530 124.857 122.820 -0.823 0.000 2.593 223 A HA 0.463 4.768 4.320 -0.025 0.000 0.290 223 A C 0.271 176.978 177.584 -1.462 0.000 1.126 223 A CA -0.203 51.246 52.037 -0.980 0.000 0.695 223 A CB 0.422 19.113 19.000 -0.514 0.000 1.290 223 A HN 1.223 nan 8.150 nan 0.000 0.414 224 c N -1.054 117.046 118.600 -0.834 0.000 2.576 224 c HA 0.464 5.019 4.570 -0.025 0.000 0.267 224 c C 0.363 174.386 174.090 -0.112 0.000 1.364 224 c CA -0.196 55.900 56.329 -0.388 0.000 1.723 224 c CB -1.847 40.646 42.510 -0.028 0.000 1.778 224 c HN 0.977 nan 8.230 nan 0.000 0.572 225 W N 1.334 122.343 121.300 -0.485 0.000 3.118 225 W HA 0.520 5.166 4.660 -0.023 0.000 0.328 225 W C -0.233 175.992 176.519 -0.489 0.000 1.239 225 W CA -0.711 56.367 57.345 -0.444 0.000 1.176 225 W CB -0.051 29.129 29.460 -0.467 0.000 1.433 225 W HN 0.160 nan 8.180 nan 0.000 0.562 226 D N -0.160 119.961 120.400 -0.464 0.000 2.271 226 D HA -0.070 4.555 4.640 -0.025 0.000 0.206 226 D C 1.633 177.371 176.300 -0.937 0.000 0.967 226 D CA 0.672 54.205 54.000 -0.778 0.000 0.867 226 D CB -0.335 40.124 40.800 -0.568 0.000 0.960 226 D HN 0.047 nan 8.370 nan 0.000 0.509 227 V N 1.937 121.299 119.914 -0.921 0.000 2.252 227 V HA -0.175 3.930 4.120 -0.025 0.000 0.249 227 V C -0.321 175.232 176.094 -0.902 0.000 1.056 227 V CA 2.342 64.111 62.300 -0.885 0.000 1.022 227 V CB -1.555 29.698 31.823 -0.950 0.000 0.641 227 V HN 0.304 nan 8.190 nan 0.000 0.445 228 P HA -0.121 nan 4.420 nan 0.000 0.226 228 P C 1.604 178.434 177.300 -0.784 0.000 1.153 228 P CA 1.277 63.856 63.100 -0.869 0.000 0.777 228 P CB -0.105 31.039 31.700 -0.926 0.000 0.794 229 M N -1.274 117.808 119.600 -0.864 0.000 2.492 229 M HA 0.038 4.503 4.480 -0.025 0.000 0.262 229 M C 2.115 178.118 176.300 -0.495 0.000 1.090 229 M CA 0.435 55.279 55.300 -0.760 0.000 1.110 229 M CB -1.036 30.942 32.600 -1.037 0.000 1.407 229 M HN -0.024 nan 8.290 nan 0.000 0.470 230 I N -0.204 120.098 120.570 -0.447 0.000 2.179 230 I HA -0.187 3.968 4.170 -0.025 0.000 0.242 230 I C 2.555 178.623 176.117 -0.080 0.000 1.088 230 I CA 1.476 62.702 61.300 -0.123 0.000 1.357 230 I CB -0.920 37.010 38.000 -0.116 0.000 1.051 230 I HN 0.304 nan 8.210 nan 0.000 0.409 231 G N 0.353 109.068 108.800 -0.141 0.000 2.418 231 G HA2 -0.216 3.729 3.960 -0.025 0.000 0.217 231 G HA3 -0.216 3.729 3.960 -0.025 0.000 0.217 231 G C 1.858 176.728 174.900 -0.049 0.000 1.158 231 G CA 0.814 45.901 45.100 -0.022 0.000 0.771 231 G HN 0.488 nan 8.290 nan 0.000 0.545 232 A N 0.347 123.062 122.820 -0.176 0.000 1.902 232 A HA -0.009 4.296 4.320 -0.025 0.000 0.217 232 A C 2.535 180.050 177.584 -0.115 0.000 1.181 232 A CA 2.434 54.371 52.037 -0.167 0.000 0.623 232 A CB -0.940 17.917 19.000 -0.238 0.000 0.818 232 A HN 0.292 nan 8.150 nan 0.000 0.443 233 T N 0.019 114.535 114.554 -0.064 0.000 2.746 233 T HA -0.189 4.146 4.350 -0.025 0.000 0.267 233 T C 2.077 176.756 174.700 -0.035 0.000 1.039 233 T CA 1.799 63.888 62.100 -0.018 0.000 1.142 233 T CB -0.274 68.637 68.868 0.072 0.000 0.866 233 T HN 0.623 nan 8.240 nan 0.000 0.444 234 Q N 0.616 120.413 119.800 -0.005 0.000 2.050 234 Q HA -0.033 4.292 4.340 -0.025 0.000 0.202 234 Q C 2.763 178.697 176.000 -0.110 0.000 0.980 234 Q CA 1.478 57.311 55.803 0.050 0.000 0.840 234 Q CB -0.385 28.490 28.738 0.229 0.000 0.898 234 Q HN 0.558 nan 8.270 nan 0.000 0.424 235 A N 0.807 123.359 122.820 -0.447 0.000 1.917 235 A HA -0.203 4.101 4.320 -0.025 0.000 0.219 235 A C 2.054 179.429 177.584 -0.348 0.000 1.182 235 A CA 1.388 52.931 52.037 -0.824 0.000 0.633 235 A CB -0.776 17.741 19.000 -0.804 0.000 0.819 235 A HN 0.321 nan 8.150 nan 0.000 0.448 236 L N -1.535 119.573 121.223 -0.192 0.000 2.093 236 L HA -0.194 4.131 4.340 -0.025 0.000 0.208 236 L C 2.849 179.677 176.870 -0.071 0.000 1.085 236 L CA 1.567 56.347 54.840 -0.101 0.000 0.755 236 L CB -0.484 41.538 42.059 -0.063 0.000 0.904 236 L HN 0.496 nan 8.230 nan 0.000 0.435 237 Q N -0.128 119.633 119.800 -0.063 0.000 2.079 237 Q HA -0.174 4.151 4.340 -0.025 0.000 0.200 237 Q C 2.356 178.345 176.000 -0.018 0.000 0.974 237 Q CA 1.735 57.520 55.803 -0.031 0.000 0.840 237 Q CB -0.113 28.617 28.738 -0.014 0.000 0.898 237 Q HN 0.515 nan 8.270 nan 0.000 0.430 238 A N 0.216 123.024 122.820 -0.021 0.000 1.972 238 A HA -0.101 4.204 4.320 -0.025 0.000 0.219 238 A C 2.105 179.685 177.584 -0.007 0.000 1.169 238 A CA 1.563 53.606 52.037 0.010 0.000 0.635 238 A CB -0.693 18.343 19.000 0.060 0.000 0.810 238 A HN 0.464 nan 8.150 nan 0.000 0.446 239 A N -1.763 121.034 122.820 -0.039 0.000 2.167 239 A HA 0.387 4.691 4.320 -0.025 0.000 0.214 239 A C 1.884 179.461 177.584 -0.012 0.000 1.151 239 A CA 1.256 53.278 52.037 -0.025 0.000 0.735 239 A CB -0.946 18.032 19.000 -0.037 0.000 0.802 239 A HN 1.889 nan 8.150 nan 0.000 0.467 240 G N -0.752 108.040 108.800 -0.013 0.000 2.160 240 G HA2 -0.247 3.698 3.960 -0.025 0.000 0.251 240 G HA3 -0.247 3.698 3.960 -0.025 0.000 0.251 240 G C 0.087 174.982 174.900 -0.009 0.000 1.008 240 G CA 0.170 45.265 45.100 -0.008 0.000 0.724 240 G HN 0.417 nan 8.290 nan 0.000 0.514 241 R N -0.010 120.482 120.500 -0.014 0.000 2.265 241 R HA 0.514 4.839 4.340 -0.025 0.000 0.314 241 R C 0.810 177.102 176.300 -0.013 0.000 1.053 241 R CA 0.289 56.383 56.100 -0.009 0.000 0.931 241 R CB 1.239 31.534 30.300 -0.007 0.000 1.024 241 R HN 0.171 nan 8.270 nan 0.000 0.457 242 T N 0.225 114.773 114.554 -0.009 0.000 3.040 242 T HA -0.005 4.330 4.350 -0.025 0.000 0.266 242 T C 0.460 175.156 174.700 -0.008 0.000 1.005 242 T CA -0.005 62.087 62.100 -0.012 0.000 0.906 242 T CB 0.202 69.063 68.868 -0.012 0.000 1.082 242 T HN 0.574 nan 8.240 nan 0.000 0.531 243 D N 0.389 120.789 120.400 -0.001 0.000 2.369 243 D HA 0.164 4.789 4.640 -0.025 0.000 0.211 243 D C 0.395 176.703 176.300 0.014 0.000 1.077 243 D CA -0.153 53.851 54.000 0.006 0.000 0.842 243 D CB 0.269 41.073 40.800 0.007 0.000 0.947 243 D HN 0.439 nan 8.370 nan 0.000 0.509 244 I N 0.506 121.082 120.570 0.011 0.000 2.509 244 I HA 0.391 4.546 4.170 -0.025 0.000 0.293 244 I C 0.191 176.314 176.117 0.010 0.000 1.020 244 I CA -0.861 60.454 61.300 0.025 0.000 1.088 244 I CB 2.102 40.117 38.000 0.025 0.000 1.267 244 I HN -0.369 nan 8.210 nan 0.000 0.430 245 R N 2.551 123.072 120.500 0.036 0.000 2.832 245 R HA 0.695 5.020 4.340 -0.025 0.000 0.271 245 R C -0.676 175.542 176.300 -0.136 0.000 0.996 245 R CA -0.788 55.262 56.100 -0.084 0.000 0.977 245 R CB 2.507 32.726 30.300 -0.134 0.000 1.168 245 R HN 0.719 nan 8.270 nan 0.000 0.482 246 T N -1.138 113.222 114.554 -0.324 0.000 2.885 246 T HA 0.608 4.943 4.350 -0.025 0.000 0.285 246 T C -0.965 173.507 174.700 -0.380 0.000 1.019 246 T CA -0.676 61.318 62.100 -0.176 0.000 1.010 246 T CB 0.957 69.831 68.868 0.011 0.000 1.022 246 T HN 0.444 nan 8.240 nan 0.000 0.466 247 Y N 0.309 120.694 120.300 0.140 0.000 2.361 247 Y HA 0.700 5.234 4.550 -0.027 0.000 0.328 247 Y C 0.506 176.353 175.900 -0.088 0.000 1.044 247 Y CA -0.766 57.412 58.100 0.131 0.000 1.085 247 Y CB 2.499 41.070 38.460 0.186 0.000 1.194 247 Y HN 1.257 nan 8.280 nan 0.000 0.438 248 G N 0.751 109.571 108.800 0.034 0.000 2.827 248 G HA2 0.715 4.660 3.960 -0.025 0.000 0.296 248 G HA3 0.715 4.660 3.960 -0.025 0.000 0.296 248 G C -2.054 172.797 174.900 -0.081 0.000 1.362 248 G CA -0.914 44.040 45.100 -0.244 0.000 0.809 248 G HN 0.381 nan 8.290 nan 0.000 0.522 249 V N -0.002 119.831 119.914 -0.136 0.000 2.735 249 V HA 0.749 4.853 4.120 -0.025 0.000 0.310 249 V C -0.217 175.866 176.094 -0.019 0.000 1.061 249 V CA -0.231 62.048 62.300 -0.035 0.000 0.913 249 V CB 1.948 33.738 31.823 -0.056 0.000 1.005 249 V HN 0.943 nan 8.190 nan 0.000 0.428 250 D N 2.015 122.456 120.400 0.069 0.000 2.720 250 D HA -0.029 4.596 4.640 -0.025 0.000 0.248 250 D C 1.093 177.539 176.300 0.243 0.000 0.431 250 D CA 1.373 55.476 54.000 0.173 0.000 0.877 250 D CB -1.140 39.764 40.800 0.173 0.000 1.521 250 D HN 1.511 nan 8.370 nan 0.000 0.680 251 G N 1.299 110.213 108.800 0.190 0.000 2.248 251 G HA2 -0.108 3.837 3.960 -0.025 0.000 0.252 251 G HA3 -0.108 3.837 3.960 -0.025 0.000 0.252 251 G C 0.137 175.139 174.900 0.169 0.000 1.085 251 G CA 0.977 46.183 45.100 0.177 0.000 0.845 251 G HN 1.086 nan 8.290 nan 0.000 0.494 252 S N -0.317 115.490 115.700 0.178 0.000 2.549 252 S HA 0.517 4.972 4.470 -0.025 0.000 0.283 252 S C -0.300 174.374 174.600 0.124 0.000 1.320 252 S CA -0.350 57.941 58.200 0.152 0.000 1.058 252 S CB 1.827 65.104 63.200 0.128 0.000 0.882 252 S HN 0.051 nan 8.310 nan 0.000 0.498 253 P HA -0.204 nan 4.420 nan 0.000 0.218 253 P C 1.408 178.739 177.300 0.051 0.000 1.154 253 P CA 1.711 64.846 63.100 0.059 0.000 0.872 253 P CB 0.059 31.787 31.700 0.046 0.000 0.790 254 E N -1.888 118.350 120.200 0.064 0.000 2.077 254 E HA -0.199 4.136 4.350 -0.025 0.000 0.193 254 E C 1.772 178.425 176.600 0.088 0.000 0.989 254 E CA 0.845 57.281 56.400 0.059 0.000 0.800 254 E CB -0.538 29.195 29.700 0.053 0.000 0.746 254 E HN 0.092 nan 8.360 nan 0.000 0.452 255 F N 0.201 120.120 119.950 -0.051 0.000 2.293 255 F HA -0.051 4.460 4.527 -0.027 0.000 0.297 255 F C 1.954 177.722 175.800 -0.054 0.000 1.089 255 F CA 0.586 58.544 58.000 -0.071 0.000 1.377 255 F CB -0.079 38.862 39.000 -0.098 0.000 1.051 255 F HN -0.095 nan 8.300 nan 0.000 0.511 256 V N -0.042 119.861 119.914 -0.018 0.000 2.407 256 V HA -0.297 3.808 4.120 -0.025 0.000 0.248 256 V C 2.370 178.385 176.094 -0.131 0.000 1.055 256 V CA 2.260 64.509 62.300 -0.084 0.000 1.049 256 V CB -0.498 31.325 31.823 -0.001 0.000 0.662 256 V HN 0.325 nan 8.190 nan 0.000 0.455 257 E N -0.667 119.478 120.200 -0.092 0.000 2.106 257 E HA -0.205 4.130 4.350 -0.025 0.000 0.192 257 E C 2.282 178.800 176.600 -0.136 0.000 0.984 257 E CA 1.271 57.618 56.400 -0.087 0.000 0.806 257 E CB -0.096 29.577 29.700 -0.046 0.000 0.750 257 E HN 0.538 nan 8.360 nan 0.000 0.458 258 M N -0.203 119.281 119.600 -0.194 0.000 2.159 258 M HA -0.166 4.299 4.480 -0.025 0.000 0.263 258 M C 2.243 178.344 176.300 -0.331 0.000 1.063 258 M CA 0.981 56.132 55.300 -0.249 0.000 1.110 258 M CB 0.056 32.487 32.600 -0.281 0.000 1.374 258 M HN 0.042 nan 8.290 nan 0.000 0.411 259 V N 0.068 119.713 119.914 -0.449 0.000 2.427 259 V HA -0.196 3.909 4.120 -0.025 0.000 0.248 259 V C 2.510 178.476 176.094 -0.213 0.000 1.051 259 V CA 1.866 63.936 62.300 -0.384 0.000 1.048 259 V CB -1.000 30.571 31.823 -0.420 0.000 0.666 259 V HN 0.510 nan 8.190 nan 0.000 0.456 260 A N -0.274 122.446 122.820 -0.167 0.000 2.014 260 A HA -0.120 4.185 4.320 -0.025 0.000 0.218 260 A C 1.253 178.782 177.584 -0.091 0.000 1.163 260 A CA 0.961 52.935 52.037 -0.105 0.000 0.652 260 A CB -0.364 18.588 19.000 -0.080 0.000 0.808 260 A HN 0.546 nan 8.150 nan 0.000 0.449 261 D N -0.125 120.213 120.400 -0.104 0.000 2.325 261 D HA 0.203 4.828 4.640 -0.025 0.000 0.251 261 D C -1.421 174.831 176.300 -0.080 0.000 1.196 261 D CA -2.251 51.701 54.000 -0.081 0.000 0.866 261 D CB 1.121 41.874 40.800 -0.078 0.000 1.101 261 D HN 0.077 nan 8.370 nan 0.000 0.476 262 P HA -0.121 nan 4.420 nan 0.000 0.222 262 P C 0.621 177.891 177.300 -0.050 0.000 1.147 262 P CA 0.803 63.871 63.100 -0.053 0.000 0.790 262 P CB 0.463 32.139 31.700 -0.039 0.000 0.780 263 E N 0.118 120.290 120.200 -0.047 0.000 2.285 263 E HA -0.009 4.326 4.350 -0.025 0.000 0.194 263 E C 1.041 177.612 176.600 -0.050 0.000 0.997 263 E CA 0.370 56.745 56.400 -0.041 0.000 0.845 263 E CB -0.181 29.500 29.700 -0.032 0.000 0.782 263 E HN 0.187 nan 8.360 nan 0.000 0.491 264 S N 1.502 117.162 115.700 -0.068 0.000 2.537 264 S HA 0.165 4.620 4.470 -0.025 0.000 0.275 264 S C -1.955 172.586 174.600 -0.098 0.000 1.272 264 S CA -1.554 56.597 58.200 -0.082 0.000 1.050 264 S CB 1.416 64.553 63.200 -0.105 0.000 0.961 264 S HN -0.254 nan 8.310 nan 0.000 0.496 265 P HA 0.096 nan 4.420 nan 0.000 0.228 265 P C -0.049 177.162 177.300 -0.148 0.000 1.151 265 P CA 0.480 63.525 63.100 -0.093 0.000 0.770 265 P CB -0.152 31.511 31.700 -0.063 0.000 0.786 266 A N 0.449 123.155 122.820 -0.190 0.000 2.505 266 A HA 0.331 4.635 4.320 -0.025 0.000 0.271 266 A C 1.759 179.118 177.584 -0.375 0.000 1.112 266 A CA 0.539 52.383 52.037 -0.322 0.000 0.781 266 A CB -0.520 18.128 19.000 -0.587 0.000 1.059 266 A HN 0.267 nan 8.150 nan 0.000 0.508 267 G N 1.738 110.263 108.800 -0.459 0.000 2.441 267 G HA2 0.463 4.408 3.960 -0.025 0.000 0.212 267 G HA3 0.463 4.408 3.960 -0.025 0.000 0.212 267 G C 0.529 175.269 174.900 -0.267 0.000 1.164 267 G CA 1.022 45.839 45.100 -0.471 0.000 0.811 267 G HN 1.851 nan 8.290 nan 0.000 0.535 268 A N -1.743 120.943 122.820 -0.223 0.000 2.590 268 A HA 0.592 4.897 4.320 -0.025 0.000 0.294 268 A C -1.965 175.712 177.584 0.155 0.000 1.046 268 A CA -0.215 51.841 52.037 0.032 0.000 0.684 268 A CB 1.313 20.455 19.000 0.236 0.000 1.279 268 A HN 1.054 nan 8.150 nan 0.000 0.415 269 V N 0.695 120.694 119.914 0.142 0.000 2.808 269 V HA 0.768 4.873 4.120 -0.025 0.000 0.308 269 V C -0.090 176.090 176.094 0.144 0.000 1.099 269 V CA 0.130 62.557 62.300 0.211 0.000 0.920 269 V CB 1.810 33.804 31.823 0.286 0.000 1.014 269 V HN 2.207 nan 8.190 nan 0.000 0.425 270 A N 5.656 128.556 122.820 0.134 0.000 2.343 270 A HA 0.794 5.099 4.320 -0.025 0.000 0.305 270 A C 0.442 178.092 177.584 0.111 0.000 1.308 270 A CA 0.248 52.348 52.037 0.106 0.000 0.949 270 A CB 0.342 19.396 19.000 0.090 0.000 1.148 270 A HN 1.791 nan 8.150 nan 0.000 0.545 271 A N 3.936 126.820 122.820 0.107 0.000 2.376 271 A HA 0.458 4.763 4.320 -0.025 0.000 0.298 271 A C 0.489 178.153 177.584 0.133 0.000 1.271 271 A CA -0.266 51.843 52.037 0.121 0.000 0.926 271 A CB -0.071 18.985 19.000 0.093 0.000 1.141 271 A HN 0.884 nan 8.150 nan 0.000 0.539 272 Q N 0.994 120.911 119.800 0.195 0.000 2.237 272 Q HA 0.331 4.656 4.340 -0.025 0.000 0.219 272 Q C -0.554 175.559 176.000 0.189 0.000 0.999 272 Q CA -0.296 55.654 55.803 0.245 0.000 0.959 272 Q CB 0.959 29.980 28.738 0.471 0.000 1.173 272 Q HN 0.769 nan 8.270 nan 0.000 0.527 273 Q N 1.199 121.087 119.800 0.147 0.000 2.788 273 Q HA 0.185 4.510 4.340 -0.025 0.000 0.261 273 Q C -1.878 174.064 176.000 -0.097 0.000 1.029 273 Q CA -1.577 54.243 55.803 0.029 0.000 0.848 273 Q CB 1.150 29.912 28.738 0.040 0.000 1.185 273 Q HN 0.398 nan 8.270 nan 0.000 0.482 274 P HA -0.119 nan 4.420 nan 0.000 0.219 274 P C 0.892 177.928 177.300 -0.441 0.000 1.150 274 P CA 1.076 63.714 63.100 -0.771 0.000 0.814 274 P CB 0.497 31.329 31.700 -1.447 0.000 0.787 275 S N -0.191 115.351 115.700 -0.263 0.000 2.402 275 S HA -0.112 4.343 4.470 -0.025 0.000 0.229 275 S C 1.909 176.445 174.600 -0.107 0.000 1.021 275 S CA 1.001 59.105 58.200 -0.160 0.000 0.974 275 S CB -0.555 62.582 63.200 -0.106 0.000 0.800 275 S HN 0.171 nan 8.310 nan 0.000 0.484 276 E N 1.277 121.430 120.200 -0.079 0.000 2.028 276 E HA -0.019 4.316 4.350 -0.025 0.000 0.191 276 E C 2.031 178.621 176.600 -0.018 0.000 0.988 276 E CA 0.743 57.125 56.400 -0.029 0.000 0.799 276 E CB -0.400 29.305 29.700 0.009 0.000 0.755 276 E HN 0.468 nan 8.360 nan 0.000 0.447 277 I N 0.629 121.186 120.570 -0.022 0.000 2.151 277 I HA -0.277 3.878 4.170 -0.025 0.000 0.243 277 I C 2.437 178.550 176.117 -0.005 0.000 1.080 277 I CA 1.586 62.901 61.300 0.024 0.000 1.339 277 I CB -0.515 37.517 38.000 0.054 0.000 1.039 277 I HN 0.151 nan 8.210 nan 0.000 0.409 278 G N 0.238 108.992 108.800 -0.077 0.000 2.421 278 G HA2 -0.286 3.659 3.960 -0.025 0.000 0.216 278 G HA3 -0.286 3.659 3.960 -0.025 0.000 0.216 278 G C 1.710 176.576 174.900 -0.057 0.000 1.171 278 G CA 0.760 45.817 45.100 -0.071 0.000 0.775 278 G HN 0.292 nan 8.290 nan 0.000 0.543 279 K N -0.028 120.339 120.400 -0.055 0.000 2.097 279 K HA 0.058 4.363 4.320 -0.025 0.000 0.206 279 K C 2.503 179.083 176.600 -0.033 0.000 1.049 279 K CA 0.815 57.074 56.287 -0.047 0.000 0.933 279 K CB -0.222 32.254 32.500 -0.040 0.000 0.717 279 K HN 0.356 nan 8.250 nan 0.000 0.442 280 L N 0.148 121.365 121.223 -0.010 0.000 2.179 280 L HA -0.059 4.266 4.340 -0.025 0.000 0.208 280 L C 2.554 179.425 176.870 0.002 0.000 1.096 280 L CA 0.798 55.643 54.840 0.008 0.000 0.779 280 L CB -0.386 41.701 42.059 0.047 0.000 0.922 280 L HN 0.198 nan 8.230 nan 0.000 0.443 281 A N -0.026 122.798 122.820 0.007 0.000 1.877 281 A HA -0.156 4.149 4.320 -0.025 0.000 0.216 281 A C 2.300 179.814 177.584 -0.116 0.000 1.186 281 A CA 1.852 53.889 52.037 -0.001 0.000 0.620 281 A CB -0.830 18.191 19.000 0.035 0.000 0.822 281 A HN 0.178 nan 8.150 nan 0.000 0.443 282 V N -0.441 119.405 119.914 -0.114 0.000 2.515 282 V HA -0.262 3.843 4.120 -0.025 0.000 0.250 282 V C 2.660 178.657 176.094 -0.161 0.000 1.058 282 V CA 2.217 64.423 62.300 -0.158 0.000 1.064 282 V CB -0.786 30.970 31.823 -0.112 0.000 0.675 282 V HN 0.612 nan 8.190 nan 0.000 0.461 283 Q N 0.433 120.168 119.800 -0.107 0.000 2.084 283 Q HA -0.154 4.170 4.340 -0.025 0.000 0.202 283 Q C 2.149 178.090 176.000 -0.098 0.000 0.978 283 Q CA 1.667 57.421 55.803 -0.081 0.000 0.844 283 Q CB -0.295 28.419 28.738 -0.042 0.000 0.898 283 Q HN 0.607 nan 8.270 nan 0.000 0.426 284 N N -0.947 117.680 118.700 -0.123 0.000 2.244 284 N HA -0.102 4.623 4.740 -0.025 0.000 0.183 284 N C 1.601 176.893 175.510 -0.363 0.000 1.016 284 N CA 1.060 54.041 53.050 -0.115 0.000 0.866 284 N CB -0.032 38.467 38.487 0.020 0.000 0.980 284 N HN 0.109 nan 8.380 nan 0.000 0.430 285 V N 1.622 121.119 119.914 -0.695 0.000 2.307 285 V HA -0.161 3.944 4.120 -0.025 0.000 0.245 285 V C 2.471 178.417 176.094 -0.247 0.000 1.045 285 V CA 1.770 63.590 62.300 -0.800 0.000 1.024 285 V CB -0.941 30.482 31.823 -0.668 0.000 0.651 285 V HN 0.254 nan 8.190 nan 0.000 0.449 286 A N -0.451 122.267 122.820 -0.169 0.000 1.940 286 A HA -0.247 4.058 4.320 -0.025 0.000 0.219 286 A C 2.407 179.971 177.584 -0.033 0.000 1.176 286 A CA 1.972 53.963 52.037 -0.078 0.000 0.631 286 A CB -0.525 18.433 19.000 -0.071 0.000 0.814 286 A HN 0.464 nan 8.150 nan 0.000 0.446 287 R N -1.721 118.768 120.500 -0.019 0.000 2.062 287 R HA -0.159 4.165 4.340 -0.025 0.000 0.231 287 R C 2.284 178.623 176.300 0.065 0.000 1.136 287 R CA 1.803 57.916 56.100 0.021 0.000 0.948 287 R CB -0.461 29.858 30.300 0.033 0.000 0.845 287 R HN 0.824 nan 8.270 nan 0.000 0.430 288 H N 0.449 119.542 119.070 0.038 0.000 2.353 288 H HA -0.050 4.491 4.556 -0.025 0.000 0.300 288 H C 1.821 177.195 175.328 0.077 0.000 1.090 288 H CA 1.714 57.830 56.048 0.113 0.000 1.327 288 H CB -0.176 29.776 29.762 0.318 0.000 1.383 288 H HN 0.123 nan 8.280 nan 0.000 0.508 289 L N -0.152 121.072 121.223 0.002 0.000 2.362 289 L HA 0.018 4.343 4.340 -0.025 0.000 0.219 289 L C 2.314 179.136 176.870 -0.080 0.000 1.134 289 L CA 0.664 55.467 54.840 -0.061 0.000 0.807 289 L CB -0.382 41.692 42.059 0.025 0.000 0.927 289 L HN 0.416 nan 8.230 nan 0.000 0.447 290 A N -0.017 122.768 122.820 -0.058 0.000 2.259 290 A HA 0.334 4.639 4.320 -0.025 0.000 0.208 290 A C 1.632 179.178 177.584 -0.063 0.000 1.201 290 A CA 0.557 52.564 52.037 -0.049 0.000 0.824 290 A CB -0.568 18.415 19.000 -0.029 0.000 0.838 290 A HN 0.478 nan 8.150 nan 0.000 0.485 291 G N -0.643 108.089 108.800 -0.112 0.000 2.246 291 G HA2 -0.245 3.700 3.960 -0.025 0.000 0.273 291 G HA3 -0.245 3.700 3.960 -0.025 0.000 0.273 291 G C -0.084 174.783 174.900 -0.056 0.000 1.055 291 G CA 0.473 45.507 45.100 -0.110 0.000 0.851 291 G HN 0.659 nan 8.290 nan 0.000 0.500 292 Q N -0.632 119.150 119.800 -0.030 0.000 2.248 292 Q HA 0.487 4.811 4.340 -0.025 0.000 0.263 292 Q C -0.191 175.833 176.000 0.041 0.000 1.007 292 Q CA -0.977 54.829 55.803 0.005 0.000 0.877 292 Q CB 1.189 29.931 28.738 0.008 0.000 1.315 292 Q HN 0.218 nan 8.270 nan 0.000 0.454 293 E N 1.213 121.431 120.200 0.030 0.000 2.324 293 E HA 0.176 4.511 4.350 -0.025 0.000 0.271 293 E C -1.128 175.499 176.600 0.044 0.000 1.028 293 E CA 0.005 56.426 56.400 0.036 0.000 0.890 293 E CB 1.161 30.867 29.700 0.009 0.000 1.004 293 E HN 0.198 nan 8.360 nan 0.000 0.431 294 V N 5.001 124.954 119.914 0.066 0.000 2.540 294 V HA 0.159 4.264 4.120 -0.025 0.000 0.302 294 V C 0.154 176.248 176.094 0.000 0.000 1.035 294 V CA -0.940 61.400 62.300 0.067 0.000 0.873 294 V CB 1.875 33.805 31.823 0.179 0.000 0.992 294 V HN 0.463 nan 8.190 nan 0.000 0.428 295 K N 6.465 126.827 120.400 -0.063 0.000 2.319 295 K HA 0.228 4.532 4.320 -0.025 0.000 0.265 295 K C -1.555 174.953 176.600 -0.153 0.000 1.000 295 K CA -1.511 54.674 56.287 -0.171 0.000 0.943 295 K CB 0.800 33.115 32.500 -0.308 0.000 0.950 295 K HN 0.352 nan 8.250 nan 0.000 0.485 296 P HA -0.113 nan 4.420 nan 0.000 0.222 296 P C -0.095 177.255 177.300 0.085 0.000 1.147 296 P CA 1.218 64.300 63.100 -0.030 0.000 0.790 296 P CB -0.008 31.723 31.700 0.051 0.000 0.780 297 F N -3.400 116.505 119.950 -0.075 0.000 2.645 297 F HA 0.751 5.264 4.527 -0.025 0.000 0.310 297 F C -1.144 174.550 175.800 -0.176 0.000 1.102 297 F CA -1.104 56.833 58.000 -0.105 0.000 0.952 297 F CB 0.872 39.779 39.000 -0.154 0.000 1.326 297 F HN -0.481 nan 8.300 nan 0.000 0.456 298 T N 1.953 116.572 114.554 0.107 0.000 2.886 298 T HA 0.534 4.869 4.350 -0.025 0.000 0.292 298 T C -1.343 173.523 174.700 0.277 0.000 1.012 298 T CA -0.464 61.669 62.100 0.055 0.000 0.982 298 T CB 1.281 70.200 68.868 0.084 0.000 1.018 298 T HN 0.567 nan 8.240 nan 0.000 0.451 299 F N 1.596 121.685 119.950 0.231 0.000 2.458 299 F HA 0.654 5.166 4.527 -0.024 0.000 0.336 299 F C 0.714 176.598 175.800 0.140 0.000 1.114 299 F CA -1.341 56.780 58.000 0.201 0.000 0.987 299 F CB 1.380 40.509 39.000 0.215 0.000 1.130 299 F HN 0.624 nan 8.300 nan 0.000 0.458 300 A N 5.234 128.250 122.820 0.327 0.000 2.304 300 A HA 0.664 4.969 4.320 -0.025 0.000 0.301 300 A C -2.414 175.268 177.584 0.165 0.000 1.132 300 A CA -1.643 50.514 52.037 0.200 0.000 0.819 300 A CB 0.239 19.330 19.000 0.151 0.000 1.094 300 A HN 0.399 nan 8.150 nan 0.000 0.492 301 P HA 0.468 nan 4.420 nan 0.000 0.272 301 P C -0.549 176.798 177.300 0.080 0.000 1.240 301 P CA 0.016 63.174 63.100 0.096 0.000 0.791 301 P CB 1.121 32.873 31.700 0.086 0.000 0.978 302 A N 0.773 123.630 122.820 0.062 0.000 2.539 302 A HA 0.658 4.963 4.320 -0.025 0.000 0.296 302 A C -1.249 176.370 177.584 0.058 0.000 1.073 302 A CA -0.588 51.488 52.037 0.065 0.000 0.700 302 A CB 1.473 20.507 19.000 0.057 0.000 1.296 302 A HN 0.258 nan 8.150 nan 0.000 0.405 303 V N 1.286 121.238 119.914 0.063 0.000 2.604 303 V HA 0.502 4.607 4.120 -0.025 0.000 0.305 303 V C -0.618 175.514 176.094 0.063 0.000 1.043 303 V CA -0.629 61.706 62.300 0.057 0.000 0.888 303 V CB 1.574 33.427 31.823 0.051 0.000 0.995 303 V HN 0.871 nan 8.190 nan 0.000 0.429 304 L N 5.645 126.905 121.223 0.061 0.000 2.315 304 L HA 0.517 4.842 4.340 -0.025 0.000 0.283 304 L C -0.422 176.483 176.870 0.058 0.000 1.089 304 L CA 0.564 55.445 54.840 0.070 0.000 0.833 304 L CB 0.197 42.300 42.059 0.073 0.000 1.170 304 L HN 0.522 nan 8.230 nan 0.000 0.442 305 I N 5.244 125.848 120.570 0.056 0.000 2.330 305 I HA 0.344 4.499 4.170 -0.025 0.000 0.289 305 I C 0.544 176.673 176.117 0.020 0.000 1.001 305 I CA -0.360 60.957 61.300 0.029 0.000 1.193 305 I CB 1.410 39.418 38.000 0.013 0.000 1.345 305 I HN 0.722 nan 8.210 nan 0.000 0.461 306 T N 1.734 116.297 114.554 0.015 0.000 2.922 306 T HA 0.384 4.719 4.350 -0.025 0.000 0.281 306 T C 0.920 175.603 174.700 -0.028 0.000 1.005 306 T CA -0.807 61.299 62.100 0.009 0.000 0.982 306 T CB 1.665 70.556 68.868 0.040 0.000 1.158 306 T HN 0.483 nan 8.240 nan 0.000 0.566 307 K N 0.096 120.473 120.400 -0.038 0.000 2.209 307 K HA -0.074 4.230 4.320 -0.025 0.000 0.204 307 K C 1.964 178.543 176.600 -0.035 0.000 1.048 307 K CA 1.517 57.770 56.287 -0.056 0.000 0.940 307 K CB -0.004 32.460 32.500 -0.060 0.000 0.729 307 K HN 0.680 nan 8.250 nan 0.000 0.451 308 E N 0.197 120.387 120.200 -0.017 0.000 2.216 308 E HA -0.007 4.328 4.350 -0.025 0.000 0.192 308 E C 0.870 177.465 176.600 -0.007 0.000 0.973 308 E CA -0.328 56.066 56.400 -0.010 0.000 0.851 308 E CB 0.140 29.839 29.700 -0.002 0.000 0.804 308 E HN 0.185 nan 8.360 nan 0.000 0.477 309 N N 0.000 118.698 118.700 -0.003 0.000 1.763 309 N HA 0.000 4.725 4.740 -0.025 0.000 0.220 309 N CA 0.000 53.051 53.050 0.002 0.000 0.885 309 N CB 0.000 38.492 38.487 0.008 0.000 1.341 309 N HN 0.000 nan 8.380 nan 0.000 0.667