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 1huc_1_D DATA FIRST_RESID 50 DATA SEQUENCE VSVEVSAEDL LTccGSMcGD GCNGGYPAEA WNFWTRKGLV SGGLYESHVG DATA SEQUENCE cRPYSIPPcE HHVNGSRPPc TGEGDTPKcS KIcEPGYSPT YKQDKHYGYN DATA SEQUENCE SYSVSNSEKD IMAEIYKNGP VEGAFSVYSD FLLYKSGVYQ HVTGEMMGGH DATA SEQUENCE AIRILGWGVE NGTPYWLVAN SWNTDWGDNG FFKILRGQDH CGIESEVVAG DATA SEQUENCE IPRTD 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 50 V HA 0.000 nan 4.120 nan 0.000 0.244 50 V C 0.000 176.120 176.094 0.044 0.000 1.182 50 V CA 0.000 62.333 62.300 0.055 0.000 1.235 50 V CB 0.000 31.872 31.823 0.081 0.000 1.184 51 S N 2.478 118.199 115.700 0.034 0.000 2.456 51 S HA 0.868 5.338 4.470 -0.001 0.000 0.316 51 S C -0.761 173.833 174.600 -0.009 0.000 1.089 51 S CA -0.757 57.450 58.200 0.013 0.000 1.101 51 S CB 1.697 64.906 63.200 0.014 0.000 0.995 51 S HN 0.761 nan 8.310 nan 0.000 0.468 52 V N 2.914 122.793 119.914 -0.058 0.000 2.435 52 V HA 0.446 4.566 4.120 -0.001 0.000 0.290 52 V C 0.212 176.230 176.094 -0.125 0.000 1.030 52 V CA -0.669 61.556 62.300 -0.125 0.000 0.881 52 V CB 1.432 33.054 31.823 -0.336 0.000 0.983 52 V HN 0.978 nan 8.190 nan 0.000 0.445 53 E N 2.930 123.069 120.200 -0.102 0.000 2.046 53 E HA 0.368 4.717 4.350 -0.001 0.000 0.279 53 E C -0.855 175.666 176.600 -0.133 0.000 0.989 53 E CA -0.416 55.923 56.400 -0.103 0.000 0.798 53 E CB 1.545 31.207 29.700 -0.063 0.000 1.086 53 E HN 0.562 nan 8.360 nan 0.000 0.399 54 V N 3.230 123.041 119.914 -0.172 0.000 2.585 54 V HA -0.046 4.073 4.120 -0.001 0.000 0.296 54 V C 0.613 176.628 176.094 -0.132 0.000 1.035 54 V CA 0.058 62.253 62.300 -0.175 0.000 1.084 54 V CB 1.363 33.039 31.823 -0.245 0.000 0.953 54 V HN 0.557 nan 8.190 nan 0.000 0.483 55 S N 3.974 119.625 115.700 -0.082 0.000 2.422 55 S HA 0.397 4.867 4.470 -0.001 0.000 0.283 55 S C 1.158 175.733 174.600 -0.041 0.000 1.163 55 S CA -0.139 58.038 58.200 -0.039 0.000 1.054 55 S CB 0.902 64.109 63.200 0.011 0.000 0.967 55 S HN 0.942 nan 8.310 nan 0.000 0.499 56 A N 4.415 127.197 122.820 -0.063 0.000 1.968 56 A HA 0.017 4.337 4.320 -0.001 0.000 0.217 56 A C 1.908 179.512 177.584 0.034 0.000 1.169 56 A CA 1.481 53.467 52.037 -0.086 0.000 0.638 56 A CB -0.698 18.172 19.000 -0.216 0.000 0.812 56 A HN 0.868 nan 8.150 nan 0.000 0.446 57 E N 0.413 120.701 120.200 0.147 0.000 2.058 57 E HA -0.258 4.092 4.350 -0.001 0.000 0.194 57 E C 1.605 178.265 176.600 0.101 0.000 0.997 57 E CA 1.757 58.270 56.400 0.188 0.000 0.801 57 E CB -0.264 29.537 29.700 0.169 0.000 0.746 57 E HN 0.540 nan 8.360 nan 0.000 0.450 58 D N -0.855 119.605 120.400 0.100 0.000 2.097 58 D HA -0.163 4.476 4.640 -0.001 0.000 0.195 58 D C 1.826 178.180 176.300 0.091 0.000 0.989 58 D CA 1.072 55.157 54.000 0.142 0.000 0.827 58 D CB -0.193 40.714 40.800 0.179 0.000 0.966 58 D HN 0.251 nan 8.370 nan 0.000 0.456 59 L N 0.077 121.314 121.223 0.023 0.000 2.027 59 L HA -0.025 4.315 4.340 -0.001 0.000 0.206 59 L C 2.138 178.897 176.870 -0.185 0.000 1.074 59 L CA 1.406 56.185 54.840 -0.102 0.000 0.745 59 L CB -1.152 40.840 42.059 -0.112 0.000 0.898 59 L HN 0.182 nan 8.230 nan 0.000 0.433 60 L N -0.331 120.843 121.223 -0.082 0.000 1.956 60 L HA -0.248 4.092 4.340 -0.001 0.000 0.216 60 L C 2.668 179.501 176.870 -0.062 0.000 1.073 60 L CA 2.900 57.708 54.840 -0.053 0.000 0.762 60 L CB -1.317 40.766 42.059 0.040 0.000 0.889 60 L HN 0.643 nan 8.230 nan 0.000 0.433 61 T N -4.380 110.159 114.554 -0.026 0.000 2.951 61 T HA -0.136 4.213 4.350 -0.001 0.000 0.268 61 T C 1.625 176.309 174.700 -0.027 0.000 1.073 61 T CA 1.281 63.368 62.100 -0.021 0.000 1.134 61 T CB -1.000 67.867 68.868 -0.001 0.000 0.884 61 T HN 0.479 nan 8.240 nan 0.000 0.479 62 c N -0.232 118.345 118.600 -0.039 0.000 3.392 62 c HA 0.455 5.024 4.570 -0.001 0.000 0.301 62 c C 2.835 176.856 174.090 -0.114 0.000 1.354 62 c CA -0.842 55.502 56.329 0.026 0.000 1.732 62 c CB -1.360 41.282 42.510 0.219 0.000 2.269 62 c HN 0.783 nan 8.230 nan 0.000 0.673 63 c N 1.424 119.700 118.600 -0.539 0.000 2.453 63 c HA 0.370 4.940 4.570 -0.001 0.000 0.277 63 c C 1.830 175.769 174.090 -0.252 0.000 1.262 63 c CA 1.802 57.613 56.329 -0.863 0.000 1.718 63 c CB -1.500 40.440 42.510 -0.949 0.000 2.031 63 c HN 0.816 nan 8.230 nan 0.000 0.480 64 G N -0.107 108.602 108.800 -0.153 0.000 2.752 64 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.234 64 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.234 64 G C 0.898 175.789 174.900 -0.015 0.000 1.367 64 G CA 0.777 45.847 45.100 -0.049 0.000 0.879 64 G HN 1.599 nan 8.290 nan 0.000 0.563 65 S N -0.779 114.932 115.700 0.018 0.000 2.434 65 S HA -0.359 4.111 4.470 -0.001 0.000 0.243 65 S C 2.315 176.953 174.600 0.064 0.000 1.045 65 S CA 2.640 60.868 58.200 0.046 0.000 1.019 65 S CB -0.371 62.853 63.200 0.040 0.000 0.811 65 S HN 1.195 nan 8.310 nan 0.000 0.485 66 M N 0.093 119.719 119.600 0.044 0.000 2.267 66 M HA -0.053 4.426 4.480 -0.001 0.000 0.263 66 M C 0.782 177.113 176.300 0.052 0.000 1.063 66 M CA 1.474 56.795 55.300 0.035 0.000 1.090 66 M CB -0.440 32.203 32.600 0.073 0.000 1.392 66 M HN 0.542 nan 8.290 nan 0.000 0.422 67 c N 1.053 119.710 118.600 0.096 0.000 2.881 67 c HA 0.559 5.128 4.570 -0.001 0.000 0.290 67 c C 1.099 175.378 174.090 0.316 0.000 1.362 67 c CA -0.034 56.415 56.329 0.200 0.000 1.757 67 c CB -1.127 41.393 42.510 0.018 0.000 2.265 67 c HN 0.887 nan 8.230 nan 0.000 0.600 68 G N 1.393 110.392 108.800 0.331 0.000 2.443 68 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.209 68 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.209 68 G C -0.542 174.378 174.900 0.033 0.000 1.176 68 G CA 0.215 45.392 45.100 0.128 0.000 1.074 68 G HN 0.243 nan 8.290 nan 0.000 0.577 69 D N 1.561 121.939 120.400 -0.037 0.000 2.563 69 D HA 0.396 5.036 4.640 -0.001 0.000 0.237 69 D C 1.592 177.867 176.300 -0.040 0.000 1.282 69 D CA 1.312 55.292 54.000 -0.034 0.000 0.816 69 D CB 0.757 41.528 40.800 -0.049 0.000 1.066 69 D HN 1.529 nan 8.370 nan 0.000 0.501 70 G N 1.481 110.254 108.800 -0.044 0.000 2.815 70 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.326 70 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.326 70 G C 1.311 176.191 174.900 -0.034 0.000 1.191 70 G CA 0.547 45.622 45.100 -0.041 0.000 0.965 70 G HN 0.432 nan 8.290 nan 0.000 0.564 71 C N 2.040 121.324 119.300 -0.027 0.000 2.626 71 C HA 0.293 4.752 4.460 -0.001 0.000 0.266 71 C C 1.818 176.791 174.990 -0.029 0.000 1.317 71 C CA 0.728 59.735 59.018 -0.018 0.000 1.716 71 C CB -1.252 26.477 27.740 -0.018 0.000 1.819 71 C HN 0.536 nan 8.230 nan 0.000 0.578 72 N N 0.787 119.461 118.700 -0.043 0.000 2.214 72 N HA 0.287 5.027 4.740 -0.001 0.000 0.214 72 N C 0.633 176.098 175.510 -0.074 0.000 1.132 72 N CA 0.814 53.832 53.050 -0.053 0.000 0.856 72 N CB 0.584 39.038 38.487 -0.055 0.000 1.020 72 N HN 0.549 nan 8.380 nan 0.000 0.509 73 G N -1.103 107.652 108.800 -0.075 0.000 2.619 73 G HA2 0.324 4.283 3.960 -0.001 0.000 0.686 73 G HA3 0.324 4.283 3.960 -0.001 0.000 0.686 73 G C -0.371 174.432 174.900 -0.162 0.000 1.256 73 G CA -0.592 44.441 45.100 -0.113 0.000 0.826 73 G HN 0.525 nan 8.290 nan 0.000 0.619 74 G N -1.358 107.311 108.800 -0.218 0.000 2.428 74 G HA2 0.662 4.622 3.960 -0.001 0.000 0.304 74 G HA3 0.662 4.622 3.960 -0.001 0.000 0.304 74 G C -1.665 173.051 174.900 -0.307 0.000 1.303 74 G CA -0.542 44.378 45.100 -0.299 0.000 0.825 74 G HN 1.176 nan 8.290 nan 0.000 0.484 75 Y N 0.824 121.111 120.300 -0.022 0.000 2.404 75 Y HA 0.395 4.944 4.550 -0.001 0.000 0.344 75 Y C -1.447 174.463 175.900 0.015 0.000 0.970 75 Y CA -1.692 56.404 58.100 -0.006 0.000 1.180 75 Y CB 2.062 40.525 38.460 0.005 0.000 1.138 75 Y HN 0.253 nan 8.280 nan 0.000 0.510 76 P HA -0.251 nan 4.420 nan 0.000 0.216 76 P C 1.313 178.768 177.300 0.258 0.000 1.150 76 P CA 2.171 65.364 63.100 0.154 0.000 0.837 76 P CB 0.347 32.105 31.700 0.098 0.000 0.786 77 A N -0.378 122.553 122.820 0.185 0.000 2.015 77 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 77 A C 2.122 179.821 177.584 0.192 0.000 1.163 77 A CA 1.429 53.555 52.037 0.149 0.000 0.646 77 A CB -0.808 18.228 19.000 0.060 0.000 0.806 77 A HN 0.072 nan 8.150 nan 0.000 0.448 78 E N -0.233 120.073 120.200 0.176 0.000 2.230 78 E HA 0.044 4.394 4.350 -0.001 0.000 0.192 78 E C 2.300 179.014 176.600 0.191 0.000 0.987 78 E CA 0.906 57.395 56.400 0.149 0.000 0.841 78 E CB -0.495 29.250 29.700 0.076 0.000 0.783 78 E HN 0.545 nan 8.360 nan 0.000 0.481 79 A N 0.371 123.294 122.820 0.172 0.000 1.917 79 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 79 A C 1.879 179.573 177.584 0.183 0.000 1.182 79 A CA 1.462 53.561 52.037 0.104 0.000 0.633 79 A CB -0.950 18.051 19.000 0.001 0.000 0.819 79 A HN 0.279 nan 8.150 nan 0.000 0.448 80 W N -0.606 120.758 121.300 0.106 0.000 2.494 80 W HA 0.040 4.700 4.660 -0.001 0.000 0.286 80 W C 2.097 178.776 176.519 0.266 0.000 1.218 80 W CA 0.829 58.273 57.345 0.166 0.000 1.313 80 W CB -0.609 28.884 29.460 0.056 0.000 1.105 80 W HN 0.475 nan 8.180 nan 0.000 0.561 81 N N 0.028 118.956 118.700 0.381 0.000 2.205 81 N HA -0.252 4.487 4.740 -0.001 0.000 0.186 81 N C 1.568 177.252 175.510 0.290 0.000 1.015 81 N CA 1.543 54.758 53.050 0.274 0.000 0.862 81 N CB -0.543 38.055 38.487 0.186 0.000 0.986 81 N HN 0.091 nan 8.380 nan 0.000 0.429 82 F N -0.812 119.236 119.950 0.163 0.000 2.163 82 F HA -0.003 4.524 4.527 -0.001 0.000 0.297 82 F C 1.941 177.830 175.800 0.148 0.000 1.094 82 F CA 1.104 59.177 58.000 0.122 0.000 1.290 82 F CB -0.631 38.422 39.000 0.088 0.000 1.017 82 F HN 0.198 nan 8.300 nan 0.000 0.483 83 W N 1.306 122.666 121.300 0.101 0.000 2.350 83 W HA -0.157 4.503 4.660 -0.001 0.000 0.289 83 W C 1.945 178.416 176.519 -0.080 0.000 1.215 83 W CA 2.187 59.488 57.345 -0.073 0.000 1.236 83 W CB -0.870 28.545 29.460 -0.074 0.000 1.130 83 W HN -0.103 nan 8.180 nan 0.000 0.541 84 T N 0.116 114.705 114.554 0.059 0.000 3.043 84 T HA -0.051 4.298 4.350 -0.001 0.000 0.263 84 T C 1.827 176.515 174.700 -0.021 0.000 1.094 84 T CA 1.436 63.475 62.100 -0.101 0.000 1.127 84 T CB -0.026 68.868 68.868 0.043 0.000 0.905 84 T HN 0.275 nan 8.240 nan 0.000 0.490 85 R N 0.065 120.543 120.500 -0.037 0.000 2.140 85 R HA 0.180 4.520 4.340 -0.001 0.000 0.200 85 R C 1.659 177.934 176.300 -0.041 0.000 1.069 85 R CA 0.359 56.448 56.100 -0.018 0.000 1.088 85 R CB 0.293 30.583 30.300 -0.017 0.000 1.012 85 R HN -0.044 nan 8.270 nan 0.000 0.500 86 K N 0.212 120.395 120.400 -0.362 0.000 2.354 86 K HA 0.231 4.551 4.320 -0.001 0.000 0.194 86 K C 0.313 176.469 176.600 -0.741 0.000 1.045 86 K CA 0.772 56.751 56.287 -0.514 0.000 1.026 86 K CB 0.960 32.849 32.500 -1.019 0.000 0.866 86 K HN 0.410 nan 8.250 nan 0.000 0.530 87 G N 1.908 110.206 108.800 -0.835 0.000 2.856 87 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.674 87 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.674 87 G C -1.131 173.540 174.900 -0.382 0.000 1.519 87 G CA -0.767 43.776 45.100 -0.928 0.000 0.940 87 G HN 0.029 nan 8.290 nan 0.000 0.564 88 L N 0.555 121.735 121.223 -0.073 0.000 2.362 88 L HA 0.719 5.058 4.340 -0.001 0.000 0.271 88 L C 1.202 178.091 176.870 0.032 0.000 1.002 88 L CA -0.829 54.038 54.840 0.044 0.000 0.818 88 L CB 1.067 43.188 42.059 0.103 0.000 1.298 88 L HN 1.304 nan 8.230 nan 0.000 0.420 89 V N 0.444 120.339 119.914 -0.033 0.000 3.489 89 V HA 0.688 4.807 4.120 -0.001 0.000 0.297 89 V C 0.647 176.774 176.094 0.055 0.000 1.071 89 V CA -0.409 61.884 62.300 -0.012 0.000 1.074 89 V CB 1.159 32.912 31.823 -0.117 0.000 1.188 89 V HN 0.970 nan 8.190 nan 0.000 0.458 90 S N -0.055 115.670 115.700 0.043 0.000 2.672 90 S HA 0.847 5.316 4.470 -0.001 0.000 0.276 90 S C 0.111 174.648 174.600 -0.105 0.000 1.207 90 S CA -0.004 58.173 58.200 -0.038 0.000 1.002 90 S CB 0.978 64.172 63.200 -0.010 0.000 0.998 90 S HN 2.517 nan 8.310 nan 0.000 0.542 91 G N -0.040 108.697 108.800 -0.104 0.000 1.843 91 G HA2 0.504 4.463 3.960 -0.001 0.000 0.278 91 G HA3 0.504 4.463 3.960 -0.001 0.000 0.278 91 G C -0.199 174.669 174.900 -0.054 0.000 1.708 91 G CA -0.337 44.714 45.100 -0.081 0.000 0.918 91 G HN 1.014 nan 8.290 nan 0.000 0.661 92 G N 0.410 109.181 108.800 -0.048 0.000 2.509 92 G HA2 0.615 4.574 3.960 -0.001 0.000 0.269 92 G HA3 0.615 4.574 3.960 -0.001 0.000 0.269 92 G C 0.152 175.062 174.900 0.017 0.000 1.416 92 G CA -0.803 44.283 45.100 -0.023 0.000 1.052 92 G HN 0.651 nan 8.290 nan 0.000 0.542 93 L N -0.731 120.508 121.223 0.027 0.000 2.482 93 L HA 0.154 4.493 4.340 -0.001 0.000 0.273 93 L C 0.385 177.320 176.870 0.109 0.000 1.228 93 L CA -0.531 54.358 54.840 0.081 0.000 0.827 93 L CB 0.081 42.179 42.059 0.066 0.000 1.099 93 L HN 0.471 nan 8.230 nan 0.000 0.494 94 Y N 2.135 122.478 120.300 0.072 0.000 2.620 94 Y HA -0.021 4.528 4.550 -0.001 0.000 0.330 94 Y C 1.076 176.961 175.900 -0.024 0.000 1.186 94 Y CA 0.321 58.440 58.100 0.033 0.000 1.467 94 Y CB -0.053 38.448 38.460 0.069 0.000 1.262 94 Y HN 0.793 nan 8.280 nan 0.000 0.550 95 E N 1.700 121.530 120.200 -0.616 0.000 2.971 95 E HA -0.311 4.039 4.350 -0.001 0.000 0.278 95 E C 1.173 177.574 176.600 -0.331 0.000 1.009 95 E CA 0.725 56.766 56.400 -0.598 0.000 0.862 95 E CB -1.256 28.080 29.700 -0.607 0.000 1.436 95 E HN 0.785 nan 8.360 nan 0.000 0.434 96 S N -0.745 114.806 115.700 -0.249 0.000 2.436 96 S HA -0.147 4.323 4.470 -0.001 0.000 0.228 96 S C 0.842 175.426 174.600 -0.026 0.000 1.014 96 S CA 0.915 59.064 58.200 -0.085 0.000 0.950 96 S CB -0.044 63.139 63.200 -0.029 0.000 0.784 96 S HN 0.481 nan 8.310 nan 0.000 0.504 97 H N -0.349 118.702 119.070 -0.033 0.000 2.820 97 H HA -0.105 4.451 4.556 -0.001 0.000 0.295 97 H C -0.806 174.528 175.328 0.010 0.000 1.187 97 H CA 0.841 56.883 56.048 -0.011 0.000 1.144 97 H CB -2.175 27.587 29.762 -0.001 0.000 1.354 97 H HN 0.346 nan 8.280 nan 0.000 0.395 98 V N -0.092 119.837 119.914 0.026 0.000 2.417 98 V HA 0.621 4.741 4.120 -0.001 0.000 0.291 98 V C 1.082 177.125 176.094 -0.084 0.000 1.024 98 V CA 0.547 62.859 62.300 0.020 0.000 0.861 98 V CB 1.671 33.504 31.823 0.017 0.000 0.985 98 V HN 0.876 nan 8.190 nan 0.000 0.436 99 G N 3.370 112.060 108.800 -0.182 0.000 2.698 99 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.225 99 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.225 99 G C 0.800 175.140 174.900 -0.932 0.000 1.345 99 G CA -0.013 44.768 45.100 -0.532 0.000 0.871 99 G HN 1.052 nan 8.290 nan 0.000 0.540 100 c N -0.047 117.987 118.600 -0.943 0.000 2.489 100 c HA 0.323 4.892 4.570 -0.001 0.000 0.279 100 c C 1.511 175.498 174.090 -0.172 0.000 1.266 100 c CA 1.694 57.671 56.329 -0.587 0.000 1.707 100 c CB -0.947 41.450 42.510 -0.190 0.000 2.059 100 c HN 0.593 nan 8.230 nan 0.000 0.481 101 R N 0.781 121.225 120.500 -0.094 0.000 2.443 101 R HA 0.335 4.675 4.340 -0.001 0.000 0.287 101 R C -2.725 173.568 176.300 -0.011 0.000 1.425 101 R CA -1.457 54.638 56.100 -0.007 0.000 1.300 101 R CB 1.174 31.521 30.300 0.078 0.000 1.129 101 R HN 0.367 nan 8.270 nan 0.000 0.577 102 P HA -0.141 nan 4.420 nan 0.000 0.270 102 P C -0.849 176.513 177.300 0.104 0.000 1.227 102 P CA -0.187 62.913 63.100 0.001 0.000 0.788 102 P CB 0.454 32.103 31.700 -0.085 0.000 0.926 103 Y N 0.954 121.257 120.300 0.005 0.000 2.402 103 Y HA 0.121 4.670 4.550 -0.001 0.000 0.333 103 Y C 1.520 177.509 175.900 0.149 0.000 1.076 103 Y CA 0.149 58.280 58.100 0.051 0.000 1.299 103 Y CB 0.348 38.839 38.460 0.051 0.000 1.197 103 Y HN 0.330 nan 8.280 nan 0.000 0.517 104 S N 4.354 119.884 115.700 -0.283 0.000 2.593 104 S HA 0.231 4.700 4.470 -0.001 0.000 0.217 104 S C 0.228 174.711 174.600 -0.195 0.000 0.966 104 S CA 0.047 58.185 58.200 -0.102 0.000 0.914 104 S CB -0.350 62.772 63.200 -0.129 0.000 0.776 104 S HN 0.520 nan 8.310 nan 0.000 0.523 105 I N 3.891 124.046 120.570 -0.691 0.000 2.330 105 I HA 0.358 4.528 4.170 -0.001 0.000 0.286 105 I C -2.499 173.249 176.117 -0.616 0.000 1.025 105 I CA -2.738 58.167 61.300 -0.659 0.000 1.197 105 I CB 1.451 39.051 38.000 -0.667 0.000 1.358 105 I HN -0.005 nan 8.210 nan 0.000 0.467 106 P HA 0.104 nan 4.420 nan 0.000 0.267 106 P C -2.461 174.575 177.300 -0.440 0.000 1.200 106 P CA -0.877 61.500 63.100 -1.205 0.000 0.772 106 P CB -0.436 30.710 31.700 -0.923 0.000 0.855 107 P HA 0.204 nan 4.420 nan 0.000 0.276 107 P C -0.545 176.703 177.300 -0.087 0.000 1.244 107 P CA -0.141 62.928 63.100 -0.052 0.000 0.801 107 P CB 0.604 32.336 31.700 0.055 0.000 1.006 108 c N -1.590 116.964 118.600 -0.076 0.000 3.336 108 c HA 0.530 5.099 4.570 -0.001 0.000 0.339 108 c C -0.562 173.456 174.090 -0.119 0.000 1.468 108 c CA -0.963 55.281 56.329 -0.142 0.000 1.287 108 c CB 1.147 43.497 42.510 -0.267 0.000 1.682 108 c HN 0.456 nan 8.230 nan 0.000 0.451 109 E N 1.008 121.130 120.200 -0.130 0.000 2.290 109 E HA 0.219 4.569 4.350 -0.001 0.000 0.277 109 E C -0.477 175.949 176.600 -0.290 0.000 1.035 109 E CA 0.314 56.662 56.400 -0.086 0.000 0.873 109 E CB 0.209 29.879 29.700 -0.050 0.000 1.029 109 E HN 0.672 nan 8.360 nan 0.000 0.419 110 H N 3.760 122.676 119.070 -0.257 0.000 2.680 110 H HA 0.107 4.662 4.556 -0.001 0.000 0.260 110 H C -0.191 174.768 175.328 -0.615 0.000 1.328 110 H CA -0.385 55.249 56.048 -0.689 0.000 1.269 110 H CB 0.042 29.333 29.762 -0.785 0.000 1.446 110 H HN 0.561 nan 8.280 nan 0.000 0.527 111 H N -0.660 118.405 119.070 -0.008 0.000 2.936 111 H HA -0.147 4.408 4.556 -0.001 0.000 0.276 111 H C -0.361 175.049 175.328 0.137 0.000 1.216 111 H CA 0.359 56.445 56.048 0.063 0.000 1.132 111 H CB -1.872 27.968 29.762 0.131 0.000 1.303 111 H HN 0.283 nan 8.280 nan 0.000 0.370 112 V N 0.210 120.214 119.914 0.148 0.000 3.078 112 V HA 0.332 4.451 4.120 -0.001 0.000 0.311 112 V C 0.117 176.256 176.094 0.075 0.000 1.138 112 V CA -0.883 61.502 62.300 0.142 0.000 1.007 112 V CB 2.829 34.781 31.823 0.214 0.000 1.045 112 V HN 0.279 nan 8.190 nan 0.000 0.432 113 N N 1.068 119.804 118.700 0.060 0.000 2.421 113 N HA 0.762 5.501 4.740 -0.001 0.000 0.285 113 N C -0.088 175.445 175.510 0.039 0.000 1.027 113 N CA 0.237 53.309 53.050 0.037 0.000 0.918 113 N CB 1.739 40.243 38.487 0.028 0.000 1.152 113 N HN 1.005 nan 8.380 nan 0.000 0.485 114 G N -0.803 108.016 108.800 0.030 0.000 2.554 114 G HA2 0.124 4.083 3.960 -0.001 0.000 0.306 114 G HA3 0.124 4.083 3.960 -0.001 0.000 0.306 114 G C 0.390 175.304 174.900 0.024 0.000 1.320 114 G CA -0.438 44.683 45.100 0.034 0.000 0.800 114 G HN 0.469 nan 8.290 nan 0.000 0.481 115 S N -0.851 114.867 115.700 0.029 0.000 2.407 115 S HA -0.159 4.310 4.470 -0.001 0.000 0.235 115 S C 1.276 175.887 174.600 0.019 0.000 1.036 115 S CA 1.696 59.911 58.200 0.026 0.000 1.013 115 S CB -0.312 62.908 63.200 0.035 0.000 0.820 115 S HN 0.888 nan 8.310 nan 0.000 0.476 116 R N 1.696 122.207 120.500 0.018 0.000 2.828 116 R HA 0.586 4.925 4.340 -0.001 0.000 0.264 116 R C -3.362 172.925 176.300 -0.022 0.000 1.022 116 R CA -2.180 53.923 56.100 0.005 0.000 1.021 116 R CB 0.544 30.856 30.300 0.019 0.000 1.163 116 R HN -0.027 nan 8.270 nan 0.000 0.494 117 P HA 0.186 nan 4.420 nan 0.000 0.271 117 P C -2.556 174.686 177.300 -0.097 0.000 1.244 117 P CA -1.109 61.954 63.100 -0.062 0.000 0.793 117 P CB -0.143 31.514 31.700 -0.072 0.000 0.984 118 P HA 0.093 nan 4.420 nan 0.000 0.272 118 P C -0.409 176.756 177.300 -0.225 0.000 1.223 118 P CA -0.103 62.900 63.100 -0.161 0.000 0.784 118 P CB 0.270 31.898 31.700 -0.120 0.000 0.923 119 c N 1.392 119.784 118.600 -0.347 0.000 2.580 119 c HA 0.406 4.975 4.570 -0.001 0.000 0.371 119 c C 1.339 175.266 174.090 -0.270 0.000 1.308 119 c CA 0.190 56.279 56.329 -0.399 0.000 2.428 119 c CB -0.188 41.906 42.510 -0.693 0.000 2.529 119 c HN 0.587 nan 8.230 nan 0.000 0.657 120 T N 0.061 114.477 114.554 -0.229 0.000 2.769 120 T HA 0.567 4.917 4.350 -0.001 0.000 0.258 120 T C 0.954 175.565 174.700 -0.148 0.000 1.008 120 T CA 0.180 62.187 62.100 -0.156 0.000 1.021 120 T CB 0.424 69.216 68.868 -0.126 0.000 1.788 120 T HN 0.856 nan 8.240 nan 0.000 0.577 121 G N -0.021 108.714 108.800 -0.109 0.000 3.229 121 G HA2 0.413 4.372 3.960 -0.001 0.000 0.165 121 G HA3 0.413 4.372 3.960 -0.001 0.000 0.165 121 G C -0.048 174.804 174.900 -0.080 0.000 1.753 121 G CA -0.114 44.934 45.100 -0.086 0.000 1.054 121 G HN 0.542 nan 8.290 nan 0.000 0.544 122 E N -0.924 119.238 120.200 -0.063 0.000 2.664 122 E HA 0.591 4.940 4.350 -0.001 0.000 0.245 122 E C 0.200 176.766 176.600 -0.056 0.000 1.016 122 E CA -0.306 56.063 56.400 -0.051 0.000 0.963 122 E CB 1.151 30.825 29.700 -0.044 0.000 1.360 122 E HN 0.543 nan 8.360 nan 0.000 0.472 123 G N -0.319 108.451 108.800 -0.049 0.000 2.871 123 G HA2 0.203 4.162 3.960 -0.001 0.000 0.282 123 G HA3 0.203 4.162 3.960 -0.001 0.000 0.282 123 G C -1.281 173.590 174.900 -0.048 0.000 1.212 123 G CA -0.521 44.546 45.100 -0.055 0.000 0.812 123 G HN 0.232 nan 8.290 nan 0.000 0.547 124 D N 1.708 122.076 120.400 -0.054 0.000 2.325 124 D HA 0.368 5.008 4.640 -0.001 0.000 0.251 124 D C 0.139 176.407 176.300 -0.053 0.000 1.196 124 D CA 0.418 54.388 54.000 -0.050 0.000 0.866 124 D CB 0.983 41.752 40.800 -0.052 0.000 1.101 124 D HN 0.138 nan 8.370 nan 0.000 0.476 125 T N 4.613 119.142 114.554 -0.042 0.000 2.784 125 T HA 0.193 4.542 4.350 -0.001 0.000 0.291 125 T C -1.933 172.742 174.700 -0.043 0.000 0.942 125 T CA -0.994 61.083 62.100 -0.038 0.000 1.161 125 T CB 0.427 69.276 68.868 -0.031 0.000 0.885 125 T HN 0.152 nan 8.240 nan 0.000 0.534 126 P HA 0.207 nan 4.420 nan 0.000 0.270 126 P C 0.092 177.369 177.300 -0.039 0.000 1.223 126 P CA -0.525 62.541 63.100 -0.056 0.000 0.785 126 P CB 0.623 32.273 31.700 -0.082 0.000 0.923 127 K N 0.474 120.853 120.400 -0.036 0.000 2.218 127 K HA 0.182 4.501 4.320 -0.001 0.000 0.276 127 K C -0.189 176.394 176.600 -0.029 0.000 1.022 127 K CA -0.441 55.829 56.287 -0.029 0.000 0.946 127 K CB 0.436 32.919 32.500 -0.028 0.000 1.000 127 K HN 0.498 nan 8.250 nan 0.000 0.468 128 c N 3.613 122.200 118.600 -0.022 0.000 2.693 128 c HA 0.072 4.641 4.570 -0.001 0.000 0.393 128 c C -0.051 174.001 174.090 -0.064 0.000 1.348 128 c CA -0.168 56.147 56.329 -0.022 0.000 1.508 128 c CB -1.849 40.660 42.510 -0.000 0.000 2.295 128 c HN 0.535 nan 8.230 nan 0.000 0.605 129 S N 5.847 121.491 115.700 -0.092 0.000 2.438 129 S HA 0.264 4.733 4.470 -0.001 0.000 0.293 129 S C 0.172 174.565 174.600 -0.345 0.000 1.141 129 S CA -0.410 57.700 58.200 -0.150 0.000 1.080 129 S CB 0.886 64.026 63.200 -0.101 0.000 0.978 129 S HN 0.757 nan 8.310 nan 0.000 0.479 130 K N 2.975 123.103 120.400 -0.455 0.000 3.192 130 K HA 0.393 4.713 4.320 -0.001 0.000 0.269 130 K C -0.361 175.782 176.600 -0.762 0.000 1.270 130 K CA 0.130 55.796 56.287 -1.034 0.000 1.249 130 K CB -0.247 31.904 32.500 -0.581 0.000 1.528 130 K HN 0.536 nan 8.250 nan 0.000 0.360 131 I N -1.198 119.073 120.570 -0.499 0.000 3.006 131 I HA 0.277 4.446 4.170 -0.001 0.000 0.306 131 I C -0.953 175.201 176.117 0.061 0.000 1.250 131 I CA -0.924 60.322 61.300 -0.090 0.000 0.996 131 I CB 1.669 39.641 38.000 -0.047 0.000 1.261 131 I HN 0.175 nan 8.210 nan 0.000 0.442 132 c N 2.571 121.274 118.600 0.172 0.000 2.325 132 c HA 0.430 4.999 4.570 -0.001 0.000 0.370 132 c C -0.359 173.817 174.090 0.143 0.000 1.217 132 c CA -0.455 55.996 56.329 0.204 0.000 2.254 132 c CB 0.973 43.692 42.510 0.349 0.000 2.282 132 c HN 0.777 nan 8.230 nan 0.000 0.564 133 E N 1.580 121.856 120.200 0.127 0.000 2.384 133 E HA 0.236 4.585 4.350 -0.001 0.000 0.266 133 E C -2.599 174.098 176.600 0.162 0.000 1.012 133 E CA -1.010 55.462 56.400 0.119 0.000 0.901 133 E CB -0.208 29.551 29.700 0.098 0.000 0.967 133 E HN 0.338 nan 8.360 nan 0.000 0.435 134 P HA 0.001 nan 4.420 nan 0.000 0.258 134 P C 0.596 177.968 177.300 0.120 0.000 1.187 134 P CA 1.091 64.253 63.100 0.103 0.000 0.767 134 P CB 0.586 32.327 31.700 0.068 0.000 0.770 135 G N 2.074 110.944 108.800 0.118 0.000 2.421 135 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.188 135 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.188 135 G C -0.554 174.426 174.900 0.134 0.000 1.001 135 G CA -0.561 44.597 45.100 0.096 0.000 0.693 135 G HN 0.509 nan 8.290 nan 0.000 0.479 136 Y N 2.396 122.730 120.300 0.057 0.000 2.323 136 Y HA 0.723 5.273 4.550 -0.001 0.000 0.331 136 Y C -0.023 175.910 175.900 0.056 0.000 1.092 136 Y CA -0.330 57.807 58.100 0.061 0.000 1.150 136 Y CB 1.867 40.374 38.460 0.079 0.000 1.200 136 Y HN 0.096 nan 8.280 nan 0.000 0.472 137 S N 7.157 122.396 115.700 -0.767 0.000 2.548 137 S HA 0.536 5.006 4.470 -0.001 0.000 0.286 137 S C -2.382 171.755 174.600 -0.772 0.000 1.098 137 S CA -1.103 56.780 58.200 -0.528 0.000 0.930 137 S CB 2.036 65.080 63.200 -0.260 0.000 1.070 137 S HN 0.639 nan 8.310 nan 0.000 0.480 138 P HA 0.304 nan 4.420 nan 0.000 0.343 138 P C 0.027 177.341 177.300 0.023 0.000 1.358 138 P CA -0.210 62.821 63.100 -0.115 0.000 0.802 138 P CB -0.434 31.241 31.700 -0.041 0.000 1.886 139 T N -4.296 110.301 114.554 0.072 0.000 2.824 139 T HA 0.109 4.458 4.350 -0.001 0.000 0.277 139 T C 1.150 175.967 174.700 0.195 0.000 0.975 139 T CA -0.250 61.940 62.100 0.150 0.000 0.966 139 T CB -0.161 68.781 68.868 0.123 0.000 1.054 139 T HN 0.302 nan 8.240 nan 0.000 0.533 140 Y N 1.153 121.520 120.300 0.112 0.000 2.053 140 Y HA -0.166 4.384 4.550 -0.001 0.000 0.277 140 Y C 2.744 178.688 175.900 0.074 0.000 1.159 140 Y CA 2.414 60.572 58.100 0.097 0.000 1.125 140 Y CB -0.329 38.176 38.460 0.075 0.000 0.969 140 Y HN 0.783 nan 8.280 nan 0.000 0.492 141 K N -0.169 120.281 120.400 0.084 0.000 2.074 141 K HA -0.277 4.043 4.320 -0.001 0.000 0.209 141 K C 2.105 178.687 176.600 -0.029 0.000 1.048 141 K CA 2.154 58.442 56.287 0.003 0.000 0.926 141 K CB -0.217 32.334 32.500 0.085 0.000 0.713 141 K HN 0.540 nan 8.250 nan 0.000 0.444 142 Q N -0.270 119.534 119.800 0.006 0.000 2.297 142 Q HA -0.143 4.196 4.340 -0.001 0.000 0.204 142 Q C 1.158 177.133 176.000 -0.041 0.000 0.962 142 Q CA 1.247 57.047 55.803 -0.006 0.000 0.879 142 Q CB 0.111 28.857 28.738 0.013 0.000 0.947 142 Q HN 0.311 nan 8.270 nan 0.000 0.462 143 D N 0.053 120.428 120.400 -0.042 0.000 2.347 143 D HA -0.040 4.599 4.640 -0.001 0.000 0.213 143 D C -0.228 175.970 176.300 -0.171 0.000 0.985 143 D CA 0.234 54.220 54.000 -0.023 0.000 0.879 143 D CB 0.371 41.256 40.800 0.141 0.000 0.919 143 D HN -0.162 nan 8.370 nan 0.000 0.526 144 K N 1.155 121.411 120.400 -0.239 0.000 2.451 144 K HA 0.062 4.381 4.320 -0.001 0.000 0.280 144 K C -0.191 176.203 176.600 -0.343 0.000 1.020 144 K CA 0.223 56.335 56.287 -0.291 0.000 1.008 144 K CB 0.319 32.633 32.500 -0.310 0.000 0.917 144 K HN 0.378 nan 8.250 nan 0.000 0.478 145 H N 2.874 121.877 119.070 -0.112 0.000 2.476 145 H HA 0.242 4.798 4.556 -0.001 0.000 0.328 145 H C -0.499 174.759 175.328 -0.118 0.000 1.073 145 H CA -0.457 55.609 56.048 0.029 0.000 1.229 145 H CB 0.822 30.679 29.762 0.158 0.000 1.432 145 H HN 0.418 nan 8.280 nan 0.000 0.477 146 Y N 0.308 120.558 120.300 -0.083 0.000 2.567 146 Y HA 0.472 5.021 4.550 -0.001 0.000 0.333 146 Y C 0.893 176.232 175.900 -0.935 0.000 1.106 146 Y CA -0.609 57.228 58.100 -0.439 0.000 1.157 146 Y CB 1.980 40.264 38.460 -0.294 0.000 1.277 146 Y HN 0.718 nan 8.280 nan 0.000 0.490 147 G N -0.451 107.559 108.800 -1.317 0.000 2.473 147 G HA2 0.249 4.208 3.960 -0.001 0.000 0.321 147 G HA3 0.249 4.208 3.960 -0.001 0.000 0.321 147 G C -0.705 173.899 174.900 -0.493 0.000 1.200 147 G CA -0.358 43.801 45.100 -1.568 0.000 0.963 147 G HN 0.666 nan 8.290 nan 0.000 0.483 148 Y N 1.209 121.291 120.300 -0.362 0.000 2.130 148 Y HA 0.068 4.618 4.550 -0.001 0.000 0.287 148 Y C 1.041 176.923 175.900 -0.030 0.000 1.124 148 Y CA 1.405 59.430 58.100 -0.125 0.000 1.118 148 Y CB -0.006 38.435 38.460 -0.032 0.000 0.994 148 Y HN 0.731 nan 8.280 nan 0.000 0.497 149 N N -1.099 117.468 118.700 -0.222 0.000 2.972 149 N HA 0.492 5.231 4.740 -0.001 0.000 0.262 149 N C -1.654 173.936 175.510 0.133 0.000 1.478 149 N CA -0.341 52.594 53.050 -0.191 0.000 0.841 149 N CB 2.097 40.336 38.487 -0.413 0.000 1.512 149 N HN 0.096 nan 8.380 nan 0.000 0.548 150 S N -0.731 115.046 115.700 0.127 0.000 2.543 150 S HA 0.597 5.066 4.470 -0.001 0.000 0.271 150 S C -1.554 173.044 174.600 -0.002 0.000 1.148 150 S CA -0.804 57.425 58.200 0.048 0.000 0.914 150 S CB 0.676 64.022 63.200 0.243 0.000 1.096 150 S HN 0.742 nan 8.310 nan 0.000 0.471 151 Y N -0.883 119.374 120.300 -0.072 0.000 2.588 151 Y HA 0.832 5.381 4.550 -0.001 0.000 0.343 151 Y C -0.504 175.296 175.900 -0.167 0.000 1.065 151 Y CA -1.241 56.802 58.100 -0.096 0.000 1.038 151 Y CB 0.846 39.263 38.460 -0.072 0.000 1.297 151 Y HN 0.572 nan 8.280 nan 0.000 0.467 152 S N 1.327 117.050 115.700 0.038 0.000 2.537 152 S HA 0.540 5.010 4.470 -0.001 0.000 0.275 152 S C -0.457 174.204 174.600 0.101 0.000 1.272 152 S CA -0.748 57.449 58.200 -0.006 0.000 1.050 152 S CB 1.013 64.213 63.200 -0.000 0.000 0.961 152 S HN 0.505 nan 8.310 nan 0.000 0.496 153 V N 3.078 123.007 119.914 0.025 0.000 2.567 153 V HA 0.305 4.424 4.120 -0.001 0.000 0.289 153 V C 0.675 176.769 176.094 -0.001 0.000 1.049 153 V CA -0.628 61.691 62.300 0.032 0.000 0.969 153 V CB 1.649 33.468 31.823 -0.007 0.000 0.995 153 V HN 0.865 nan 8.190 nan 0.000 0.471 154 S N 2.626 118.330 115.700 0.006 0.000 2.579 154 S HA 0.062 4.532 4.470 -0.001 0.000 0.275 154 S C 0.524 175.125 174.600 0.002 0.000 1.345 154 S CA -0.251 57.950 58.200 0.002 0.000 1.031 154 S CB -0.002 63.200 63.200 0.004 0.000 0.892 154 S HN 0.862 nan 8.310 nan 0.000 0.529 155 N N 1.342 120.047 118.700 0.009 0.000 2.663 155 N HA 0.228 4.967 4.740 -0.001 0.000 0.250 155 N C -1.131 174.400 175.510 0.035 0.000 1.129 155 N CA -0.120 52.944 53.050 0.023 0.000 0.995 155 N CB 0.071 38.574 38.487 0.025 0.000 1.324 155 N HN 0.373 nan 8.380 nan 0.000 0.512 156 S N 2.341 118.068 115.700 0.045 0.000 2.511 156 S HA -0.001 4.468 4.470 -0.001 0.000 0.283 156 S C 0.648 175.287 174.600 0.065 0.000 1.078 156 S CA -0.778 57.446 58.200 0.040 0.000 0.994 156 S CB 0.497 63.705 63.200 0.014 0.000 1.171 156 S HN 0.707 nan 8.310 nan 0.000 0.444 157 E N 3.676 123.933 120.200 0.095 0.000 2.267 157 E HA -0.167 4.182 4.350 -0.001 0.000 0.197 157 E C 1.559 178.197 176.600 0.064 0.000 0.998 157 E CA 0.777 57.296 56.400 0.198 0.000 0.830 157 E CB -0.044 29.686 29.700 0.049 0.000 0.751 157 E HN 0.486 nan 8.360 nan 0.000 0.491 158 K N 1.061 121.437 120.400 -0.040 0.000 2.098 158 K HA -0.118 4.201 4.320 -0.001 0.000 0.203 158 K C 1.252 177.812 176.600 -0.068 0.000 1.051 158 K CA 1.379 57.600 56.287 -0.110 0.000 0.957 158 K CB -0.058 32.386 32.500 -0.094 0.000 0.738 158 K HN 0.039 nan 8.250 nan 0.000 0.447 159 D N 1.113 121.500 120.400 -0.022 0.000 2.116 159 D HA -0.151 4.488 4.640 -0.001 0.000 0.193 159 D C 1.913 178.223 176.300 0.016 0.000 0.998 159 D CA 1.276 55.276 54.000 -0.000 0.000 0.836 159 D CB -0.100 40.704 40.800 0.005 0.000 0.951 159 D HN 0.277 nan 8.370 nan 0.000 0.449 160 I N -0.296 120.291 120.570 0.028 0.000 2.617 160 I HA -0.107 4.063 4.170 -0.001 0.000 0.256 160 I C 2.206 178.363 176.117 0.067 0.000 1.167 160 I CA 0.422 61.730 61.300 0.014 0.000 1.469 160 I CB -0.036 37.924 38.000 -0.067 0.000 1.098 160 I HN -0.012 nan 8.210 nan 0.000 0.436 161 M N 0.143 119.755 119.600 0.020 0.000 2.193 161 M HA -0.067 4.412 4.480 -0.001 0.000 0.265 161 M C 2.607 178.946 176.300 0.066 0.000 1.071 161 M CA 1.490 56.677 55.300 -0.188 0.000 1.140 161 M CB -0.314 31.730 32.600 -0.927 0.000 1.369 161 M HN 0.272 nan 8.290 nan 0.000 0.423 162 A N 0.563 123.397 122.820 0.023 0.000 1.873 162 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 162 A C 1.902 179.620 177.584 0.224 0.000 1.193 162 A CA 2.377 54.497 52.037 0.139 0.000 0.629 162 A CB -0.882 18.157 19.000 0.064 0.000 0.826 162 A HN 0.480 nan 8.150 nan 0.000 0.447 163 E N 0.183 120.478 120.200 0.159 0.000 2.118 163 E HA -0.171 4.179 4.350 -0.001 0.000 0.195 163 E C 1.620 178.338 176.600 0.198 0.000 0.992 163 E CA 1.741 58.238 56.400 0.162 0.000 0.804 163 E CB -0.421 29.353 29.700 0.123 0.000 0.741 163 E HN 0.682 nan 8.360 nan 0.000 0.458 164 I N -0.565 120.156 120.570 0.252 0.000 2.406 164 I HA -0.169 4.001 4.170 -0.001 0.000 0.249 164 I C 1.973 178.283 176.117 0.322 0.000 1.122 164 I CA 0.832 62.299 61.300 0.279 0.000 1.431 164 I CB -0.325 37.885 38.000 0.350 0.000 1.087 164 I HN 0.149 nan 8.210 nan 0.000 0.424 165 Y N 2.086 122.551 120.300 0.276 0.000 2.200 165 Y HA -0.198 4.352 4.550 -0.001 0.000 0.290 165 Y C 2.402 178.388 175.900 0.143 0.000 1.137 165 Y CA 1.576 59.816 58.100 0.234 0.000 1.163 165 Y CB -0.113 38.542 38.460 0.325 0.000 0.988 165 Y HN -0.040 nan 8.280 nan 0.000 0.518 166 K N -0.494 120.025 120.400 0.198 0.000 2.007 166 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 166 K C 1.343 177.979 176.600 0.060 0.000 1.047 166 K CA 1.561 57.892 56.287 0.074 0.000 0.937 166 K CB -0.052 32.521 32.500 0.122 0.000 0.718 166 K HN 0.231 nan 8.250 nan 0.000 0.438 167 N N -1.031 117.739 118.700 0.118 0.000 2.227 167 N HA 0.118 4.857 4.740 -0.001 0.000 0.196 167 N C 0.177 175.763 175.510 0.127 0.000 1.142 167 N CA 0.801 53.930 53.050 0.131 0.000 0.887 167 N CB 1.652 40.248 38.487 0.182 0.000 1.022 167 N HN 0.296 nan 8.380 nan 0.000 0.500 168 G N 1.167 110.040 108.800 0.120 0.000 2.631 168 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.504 168 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.504 168 G C -2.896 172.073 174.900 0.115 0.000 1.306 168 G CA -1.120 44.045 45.100 0.109 0.000 0.897 168 G HN -0.044 nan 8.290 nan 0.000 0.520 169 P HA 0.367 nan 4.420 nan 0.000 0.265 169 P C 0.543 177.889 177.300 0.077 0.000 1.187 169 P CA 0.532 63.682 63.100 0.084 0.000 0.766 169 P CB 0.917 32.661 31.700 0.073 0.000 0.820 170 V N -0.040 119.887 119.914 0.022 0.000 3.166 170 V HA 0.578 4.697 4.120 -0.001 0.000 0.317 170 V C -0.304 175.770 176.094 -0.033 0.000 1.136 170 V CA -0.944 61.328 62.300 -0.047 0.000 1.035 170 V CB 1.994 33.731 31.823 -0.143 0.000 1.110 170 V HN 0.412 nan 8.190 nan 0.000 0.450 171 E N 0.091 120.251 120.200 -0.067 0.000 2.191 171 E HA 0.682 5.031 4.350 -0.001 0.000 0.278 171 E C -0.207 176.324 176.600 -0.115 0.000 0.972 171 E CA -0.126 56.263 56.400 -0.018 0.000 0.804 171 E CB 1.676 31.481 29.700 0.175 0.000 1.110 171 E HN 1.169 nan 8.360 nan 0.000 0.394 172 G N 1.569 110.309 108.800 -0.100 0.000 3.105 172 G HA2 0.782 4.742 3.960 -0.001 0.000 0.277 172 G HA3 0.782 4.742 3.960 -0.001 0.000 0.277 172 G C -1.554 173.328 174.900 -0.030 0.000 1.375 172 G CA -0.354 44.686 45.100 -0.101 0.000 0.962 172 G HN 0.615 nan 8.290 nan 0.000 0.541 173 A N -0.936 121.889 122.820 0.008 0.000 2.515 173 A HA 0.856 5.175 4.320 -0.001 0.000 0.298 173 A C -1.245 176.439 177.584 0.167 0.000 1.059 173 A CA -0.623 51.450 52.037 0.060 0.000 0.698 173 A CB 1.430 20.416 19.000 -0.023 0.000 1.289 173 A HN 1.837 nan 8.150 nan 0.000 0.404 174 F N -0.300 119.609 119.950 -0.069 0.000 2.613 174 F HA 0.807 5.333 4.527 -0.001 0.000 0.314 174 F C -0.229 175.490 175.800 -0.134 0.000 1.075 174 F CA -1.301 56.652 58.000 -0.078 0.000 0.945 174 F CB 1.178 40.150 39.000 -0.046 0.000 1.310 174 F HN 0.294 nan 8.300 nan 0.000 0.467 175 S N 1.704 117.290 115.700 -0.190 0.000 2.455 175 S HA 0.419 4.889 4.470 -0.001 0.000 0.278 175 S C -0.288 173.993 174.600 -0.531 0.000 1.216 175 S CA -0.552 57.408 58.200 -0.399 0.000 1.055 175 S CB 0.467 63.501 63.200 -0.277 0.000 0.939 175 S HN 0.519 nan 8.310 nan 0.000 0.494 176 V N 5.587 125.053 119.914 -0.747 0.000 2.488 176 V HA 0.304 4.423 4.120 -0.001 0.000 0.277 176 V C -0.606 175.201 176.094 -0.480 0.000 1.046 176 V CA -0.134 61.803 62.300 -0.604 0.000 0.986 176 V CB 0.041 31.503 31.823 -0.601 0.000 0.989 176 V HN 0.732 nan 8.190 nan 0.000 0.475 177 Y N 1.707 121.972 120.300 -0.058 0.000 2.587 177 Y HA 0.291 4.841 4.550 -0.001 0.000 0.337 177 Y C 1.652 177.641 175.900 0.149 0.000 1.065 177 Y CA -0.561 57.525 58.100 -0.023 0.000 1.126 177 Y CB 1.776 40.081 38.460 -0.260 0.000 1.279 177 Y HN 0.537 nan 8.280 nan 0.000 0.489 178 S N 0.301 116.193 115.700 0.321 0.000 2.392 178 S HA -0.241 4.228 4.470 -0.001 0.000 0.232 178 S C 1.416 176.184 174.600 0.281 0.000 1.041 178 S CA 1.957 60.290 58.200 0.222 0.000 1.026 178 S CB -0.344 62.965 63.200 0.181 0.000 0.845 178 S HN 0.891 nan 8.310 nan 0.000 0.465 179 D N 0.644 121.295 120.400 0.418 0.000 2.312 179 D HA -0.095 4.544 4.640 -0.001 0.000 0.211 179 D C 1.590 178.207 176.300 0.528 0.000 0.964 179 D CA 0.344 54.602 54.000 0.429 0.000 0.877 179 D CB -0.621 40.438 40.800 0.430 0.000 0.924 179 D HN 0.448 nan 8.370 nan 0.000 0.515 180 F N 1.857 122.047 119.950 0.399 0.000 2.171 180 F HA -0.046 4.480 4.527 -0.001 0.000 0.300 180 F C 1.947 177.914 175.800 0.278 0.000 1.090 180 F CA 1.079 59.113 58.000 0.057 0.000 1.293 180 F CB -0.261 38.567 39.000 -0.287 0.000 1.013 180 F HN -0.130 nan 8.300 nan 0.000 0.486 181 L N -0.096 121.239 121.223 0.187 0.000 2.349 181 L HA -0.209 4.130 4.340 -0.001 0.000 0.220 181 L C 1.696 178.739 176.870 0.288 0.000 1.130 181 L CA 0.252 55.250 54.840 0.264 0.000 0.791 181 L CB -0.683 41.374 42.059 -0.003 0.000 0.918 181 L HN 0.238 nan 8.230 nan 0.000 0.444 182 L N -1.573 119.730 121.223 0.133 0.000 2.585 182 L HA 0.093 4.432 4.340 -0.001 0.000 0.226 182 L C 0.673 177.496 176.870 -0.078 0.000 1.113 182 L CA 0.078 54.951 54.840 0.055 0.000 0.876 182 L CB -1.037 41.065 42.059 0.072 0.000 1.072 182 L HN 0.154 nan 8.230 nan 0.000 0.468 183 Y N 1.992 122.159 120.300 -0.222 0.000 2.969 183 Y HA -0.209 4.340 4.550 -0.001 0.000 0.339 183 Y C 1.364 176.964 175.900 -0.501 0.000 1.272 183 Y CA 1.209 59.111 58.100 -0.330 0.000 1.577 183 Y CB 0.495 38.659 38.460 -0.494 0.000 1.234 183 Y HN -0.029 nan 8.280 nan 0.000 0.590 184 K N 2.630 122.362 120.400 -1.113 0.000 2.485 184 K HA 0.192 4.511 4.320 -0.001 0.000 0.200 184 K C -0.314 175.844 176.600 -0.737 0.000 1.352 184 K CA 0.926 56.781 56.287 -0.720 0.000 0.953 184 K CB 0.322 32.574 32.500 -0.414 0.000 1.387 184 K HN 0.653 nan 8.250 nan 0.000 0.512 185 S N -1.381 113.731 115.700 -0.981 0.000 2.636 185 S HA 0.595 5.065 4.470 -0.001 0.000 0.266 185 S C 0.180 174.642 174.600 -0.230 0.000 1.147 185 S CA -0.014 57.962 58.200 -0.373 0.000 0.815 185 S CB 1.388 64.471 63.200 -0.196 0.000 1.119 185 S HN 0.510 nan 8.310 nan 0.000 0.470 186 G N -0.347 108.446 108.800 -0.012 0.000 2.698 186 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.233 186 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.233 186 G C -0.615 174.385 174.900 0.167 0.000 1.352 186 G CA -0.372 44.748 45.100 0.033 0.000 0.879 186 G HN 1.789 nan 8.290 nan 0.000 0.567 187 V N 1.126 121.113 119.914 0.123 0.000 2.368 187 V HA 0.416 4.535 4.120 -0.001 0.000 0.266 187 V C 0.367 176.636 176.094 0.292 0.000 1.045 187 V CA -0.196 62.215 62.300 0.185 0.000 0.899 187 V CB 0.804 32.697 31.823 0.116 0.000 1.006 187 V HN 0.810 nan 8.190 nan 0.000 0.470 188 Y N 6.179 126.695 120.300 0.359 0.000 2.526 188 Y HA 0.372 4.922 4.550 -0.001 0.000 0.330 188 Y C 0.487 176.536 175.900 0.247 0.000 1.156 188 Y CA -0.079 58.247 58.100 0.376 0.000 1.419 188 Y CB 0.537 39.290 38.460 0.487 0.000 1.250 188 Y HN 0.733 nan 8.280 nan 0.000 0.540 189 Q N 4.148 123.605 119.800 -0.572 0.000 2.359 189 Q HA 0.248 4.587 4.340 -0.001 0.000 0.274 189 Q C -1.564 174.049 176.000 -0.645 0.000 1.074 189 Q CA -1.260 54.172 55.803 -0.619 0.000 0.810 189 Q CB 1.720 30.161 28.738 -0.495 0.000 1.342 189 Q HN 0.800 nan 8.270 nan 0.000 0.427 190 H N 1.498 120.412 119.070 -0.261 0.000 2.929 190 H HA 0.211 4.767 4.556 -0.001 0.000 0.317 190 H C -0.473 174.815 175.328 -0.068 0.000 1.031 190 H CA 0.415 56.417 56.048 -0.077 0.000 1.466 190 H CB 0.712 30.470 29.762 -0.007 0.000 1.482 190 H HN 0.562 nan 8.280 nan 0.000 0.561 191 V N 3.320 122.928 119.914 -0.510 0.000 3.001 191 V HA 0.110 4.230 4.120 -0.001 0.000 0.228 191 V C 0.941 176.669 176.094 -0.610 0.000 1.204 191 V CA 1.109 63.115 62.300 -0.490 0.000 1.247 191 V CB 0.069 31.773 31.823 -0.199 0.000 1.093 191 V HN 0.903 nan 8.190 nan 0.000 0.504 192 T N -1.452 112.922 114.554 -0.300 0.000 2.927 192 T HA 0.757 5.107 4.350 -0.001 0.000 0.286 192 T C 0.039 174.898 174.700 0.266 0.000 1.040 192 T CA -0.185 61.883 62.100 -0.052 0.000 1.010 192 T CB 1.728 70.615 68.868 0.031 0.000 1.177 192 T HN 1.565 nan 8.240 nan 0.000 0.546 193 G N 0.301 109.273 108.800 0.286 0.000 2.576 193 G HA2 0.091 4.050 3.960 -0.001 0.000 0.686 193 G HA3 0.091 4.050 3.960 -0.001 0.000 0.686 193 G C -0.920 174.198 174.900 0.363 0.000 1.242 193 G CA -1.019 44.270 45.100 0.315 0.000 0.819 193 G HN 0.858 nan 8.290 nan 0.000 0.655 194 E N 0.232 120.580 120.200 0.247 0.000 2.413 194 E HA 0.236 4.585 4.350 -0.001 0.000 0.263 194 E C 1.038 177.762 176.600 0.206 0.000 1.015 194 E CA -0.318 56.202 56.400 0.201 0.000 0.916 194 E CB 0.809 30.562 29.700 0.090 0.000 0.947 194 E HN 0.617 nan 8.360 nan 0.000 0.440 195 M N 3.326 122.992 119.600 0.111 0.000 2.269 195 M HA -0.039 4.441 4.480 -0.001 0.000 0.350 195 M C 0.211 176.360 176.300 -0.252 0.000 1.429 195 M CA 1.188 56.303 55.300 -0.308 0.000 1.063 195 M CB 0.165 32.674 32.600 -0.153 0.000 1.841 195 M HN 0.534 nan 8.290 nan 0.000 0.455 196 M N 3.379 122.769 119.600 -0.350 0.000 2.300 196 M HA 0.406 4.885 4.480 -0.001 0.000 0.313 196 M C 0.681 176.838 176.300 -0.238 0.000 0.988 196 M CA 0.279 55.446 55.300 -0.223 0.000 1.012 196 M CB 0.545 33.045 32.600 -0.166 0.000 1.586 196 M HN 0.969 nan 8.290 nan 0.000 0.562 197 G N 0.213 108.820 108.800 -0.321 0.000 2.422 197 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.607 197 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.607 197 G C -0.470 174.224 174.900 -0.342 0.000 1.270 197 G CA -0.754 44.181 45.100 -0.276 0.000 0.992 197 G HN 0.363 nan 8.290 nan 0.000 0.499 198 G N -0.688 107.954 108.800 -0.264 0.000 2.370 198 G HA2 0.540 4.499 3.960 -0.001 0.000 0.272 198 G HA3 0.540 4.499 3.960 -0.001 0.000 0.272 198 G C -0.542 174.228 174.900 -0.216 0.000 1.208 198 G CA 0.115 45.054 45.100 -0.269 0.000 0.856 198 G HN 0.912 nan 8.290 nan 0.000 0.500 199 H N 1.191 119.940 119.070 -0.536 0.000 2.481 199 H HA 0.624 5.180 4.556 -0.001 0.000 0.333 199 H C 0.094 175.267 175.328 -0.258 0.000 1.066 199 H CA -0.313 55.468 56.048 -0.446 0.000 1.209 199 H CB 1.499 30.765 29.762 -0.827 0.000 1.445 199 H HN 0.659 nan 8.280 nan 0.000 0.488 200 A N 4.693 127.322 122.820 -0.319 0.000 2.327 200 A HA 0.603 4.922 4.320 -0.001 0.000 0.283 200 A C -0.542 176.824 177.584 -0.363 0.000 1.127 200 A CA -0.207 51.687 52.037 -0.238 0.000 0.810 200 A CB -0.220 18.690 19.000 -0.150 0.000 1.066 200 A HN 0.670 nan 8.150 nan 0.000 0.492 201 I N -1.289 119.181 120.570 -0.168 0.000 3.467 201 I HA 0.656 4.826 4.170 -0.001 0.000 0.314 201 I C -0.297 175.754 176.117 -0.110 0.000 1.177 201 I CA -1.003 60.205 61.300 -0.153 0.000 0.943 201 I CB 1.431 39.444 38.000 0.022 0.000 1.338 201 I HN 0.527 nan 8.210 nan 0.000 0.482 202 R N 1.487 121.917 120.500 -0.118 0.000 2.343 202 R HA 0.714 5.053 4.340 -0.001 0.000 0.320 202 R C -1.445 174.799 176.300 -0.094 0.000 0.956 202 R CA -0.619 55.432 56.100 -0.081 0.000 0.836 202 R CB 1.089 31.356 30.300 -0.056 0.000 1.151 202 R HN 0.684 nan 8.270 nan 0.000 0.450 203 I N 6.377 126.890 120.570 -0.095 0.000 2.359 203 I HA 0.201 4.370 4.170 -0.001 0.000 0.294 203 I C 0.872 177.003 176.117 0.022 0.000 0.987 203 I CA -0.487 60.763 61.300 -0.084 0.000 1.225 203 I CB 1.365 39.228 38.000 -0.228 0.000 1.366 203 I HN 0.595 nan 8.210 nan 0.000 0.466 204 L N 3.129 124.410 121.223 0.098 0.000 3.358 204 L HA 0.838 5.178 4.340 -0.001 0.000 0.301 204 L C 0.180 177.146 176.870 0.161 0.000 1.276 204 L CA -0.343 54.572 54.840 0.124 0.000 1.028 204 L CB 0.502 42.628 42.059 0.110 0.000 1.421 204 L HN 0.783 nan 8.230 nan 0.000 0.604 205 G N -0.205 108.771 108.800 0.294 0.000 2.356 205 G HA2 0.331 4.290 3.960 -0.001 0.000 0.288 205 G HA3 0.331 4.290 3.960 -0.001 0.000 0.288 205 G C -2.571 172.646 174.900 0.528 0.000 1.302 205 G CA -0.165 45.123 45.100 0.314 0.000 0.887 205 G HN 0.682 nan 8.290 nan 0.000 0.521 206 W N -0.968 120.365 121.300 0.055 0.000 3.161 206 W HA 0.826 5.485 4.660 -0.001 0.000 0.314 206 W C -0.107 176.121 176.519 -0.485 0.000 1.245 206 W CA -0.454 56.754 57.345 -0.228 0.000 1.191 206 W CB 0.840 30.153 29.460 -0.244 0.000 1.392 206 W HN 1.987 nan 8.180 nan 0.000 0.568 207 G N 0.112 108.484 108.800 -0.714 0.000 2.488 207 G HA2 0.628 4.587 3.960 -0.001 0.000 0.301 207 G HA3 0.628 4.587 3.960 -0.001 0.000 0.301 207 G C -2.539 171.902 174.900 -0.765 0.000 1.339 207 G CA -0.629 43.930 45.100 -0.901 0.000 0.803 207 G HN 1.122 nan 8.290 nan 0.000 0.482 208 V N 0.104 119.867 119.914 -0.251 0.000 2.623 208 V HA 0.684 4.804 4.120 -0.001 0.000 0.304 208 V C -0.817 175.405 176.094 0.214 0.000 1.054 208 V CA -0.585 61.716 62.300 0.001 0.000 0.882 208 V CB 1.814 33.626 31.823 -0.018 0.000 1.002 208 V HN 0.867 nan 8.190 nan 0.000 0.424 209 E N 4.406 124.768 120.200 0.269 0.000 2.255 209 E HA 0.372 4.722 4.350 -0.001 0.000 0.256 209 E C 0.123 176.784 176.600 0.102 0.000 0.887 209 E CA -0.383 56.135 56.400 0.198 0.000 0.782 209 E CB 0.791 30.602 29.700 0.185 0.000 1.214 209 E HN 0.708 nan 8.360 nan 0.000 0.417 210 N N 3.722 122.460 118.700 0.064 0.000 2.738 210 N HA -0.243 4.497 4.740 -0.001 0.000 0.249 210 N C 0.574 176.100 175.510 0.027 0.000 1.047 210 N CA 1.325 54.396 53.050 0.034 0.000 0.707 210 N CB -0.966 37.534 38.487 0.023 0.000 0.937 210 N HN 1.028 nan 8.380 nan 0.000 0.545 211 G N -1.410 107.406 108.800 0.027 0.000 2.228 211 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.270 211 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.270 211 G C 0.232 175.137 174.900 0.009 0.000 0.976 211 G CA 1.099 46.205 45.100 0.011 0.000 0.636 211 G HN 0.611 nan 8.290 nan 0.000 0.542 212 T N 3.991 118.565 114.554 0.034 0.000 2.727 212 T HA 0.500 4.849 4.350 -0.001 0.000 0.295 212 T C -2.012 172.728 174.700 0.067 0.000 0.915 212 T CA -0.756 61.368 62.100 0.039 0.000 1.066 212 T CB 1.906 70.809 68.868 0.058 0.000 0.891 212 T HN 0.237 nan 8.240 nan 0.000 0.516 213 P HA 0.081 nan 4.420 nan 0.000 0.265 213 P C -0.995 176.284 177.300 -0.037 0.000 1.193 213 P CA -0.042 62.989 63.100 -0.115 0.000 0.765 213 P CB 0.157 31.735 31.700 -0.203 0.000 0.823 214 Y N -0.107 120.111 120.300 -0.136 0.000 2.669 214 Y HA 0.781 5.331 4.550 -0.001 0.000 0.335 214 Y C -1.474 174.326 175.900 -0.167 0.000 1.116 214 Y CA -1.561 56.484 58.100 -0.092 0.000 1.081 214 Y CB 1.029 39.522 38.460 0.056 0.000 1.297 214 Y HN 0.284 nan 8.280 nan 0.000 0.484 215 W N 2.117 123.623 121.300 0.343 0.000 2.702 215 W HA 0.615 5.275 4.660 -0.001 0.000 0.331 215 W C -1.466 175.214 176.519 0.268 0.000 1.049 215 W CA -0.902 56.578 57.345 0.225 0.000 1.230 215 W CB 2.211 31.725 29.460 0.089 0.000 1.408 215 W HN 0.525 nan 8.180 nan 0.000 0.492 216 L N 4.974 126.495 121.223 0.497 0.000 2.272 216 L HA 0.749 5.089 4.340 -0.001 0.000 0.289 216 L C -0.892 176.036 176.870 0.095 0.000 1.032 216 L CA -0.540 54.467 54.840 0.277 0.000 0.810 216 L CB 0.672 42.910 42.059 0.298 0.000 1.205 216 L HN 0.221 nan 8.230 nan 0.000 0.422 217 V N 4.256 124.104 119.914 -0.110 0.000 2.841 217 V HA 0.849 4.969 4.120 -0.001 0.000 0.310 217 V C -0.134 175.801 176.094 -0.264 0.000 1.090 217 V CA -0.560 61.505 62.300 -0.392 0.000 0.930 217 V CB 1.565 32.719 31.823 -1.115 0.000 1.014 217 V HN 0.933 nan 8.190 nan 0.000 0.425 218 A N 2.912 125.616 122.820 -0.192 0.000 2.312 218 A HA 0.818 5.137 4.320 -0.001 0.000 0.326 218 A C -0.390 177.055 177.584 -0.233 0.000 1.172 218 A CA -0.477 51.347 52.037 -0.354 0.000 0.821 218 A CB 1.030 19.848 19.000 -0.304 0.000 1.166 218 A HN 0.746 nan 8.150 nan 0.000 0.493 219 N N -0.029 118.550 118.700 -0.202 0.000 2.483 219 N HA 0.461 5.200 4.740 -0.001 0.000 0.285 219 N C -0.054 175.293 175.510 -0.271 0.000 1.210 219 N CA -0.138 52.779 53.050 -0.222 0.000 0.931 219 N CB 1.722 39.971 38.487 -0.396 0.000 1.220 219 N HN 0.523 nan 8.380 nan 0.000 0.542 220 S N 0.362 115.889 115.700 -0.288 0.000 2.438 220 S HA 0.282 4.752 4.470 -0.001 0.000 0.227 220 S C -0.430 174.124 174.600 -0.076 0.000 1.265 220 S CA -0.674 57.428 58.200 -0.164 0.000 1.265 220 S CB -0.515 62.599 63.200 -0.143 0.000 0.987 220 S HN 0.525 nan 8.310 nan 0.000 0.502 221 W N 2.172 123.215 121.300 -0.428 0.000 2.771 221 W HA 0.490 5.150 4.660 -0.001 0.000 0.412 221 W C 0.723 177.115 176.519 -0.212 0.000 0.965 221 W CA -1.572 55.295 57.345 -0.796 0.000 2.045 221 W CB -1.306 27.588 29.460 -0.943 0.000 1.176 221 W HN 0.512 nan 8.180 nan 0.000 0.634 222 N N 0.158 118.911 118.700 0.089 0.000 6.841 222 N HA -0.241 4.499 4.740 -0.001 0.000 0.420 222 N C 0.991 176.609 175.510 0.180 0.000 0.944 222 N CA 2.039 55.168 53.050 0.132 0.000 1.444 222 N CB -0.711 37.883 38.487 0.178 0.000 0.807 222 N HN 0.093 nan 8.380 nan 0.000 0.332 223 T N -2.458 112.188 114.554 0.153 0.000 3.129 223 T HA 0.081 4.430 4.350 -0.001 0.000 0.251 223 T C 0.920 175.719 174.700 0.163 0.000 1.117 223 T CA 1.345 63.533 62.100 0.147 0.000 1.034 223 T CB -0.218 68.721 68.868 0.118 0.000 0.968 223 T HN 0.564 nan 8.240 nan 0.000 0.526 224 D N -1.165 119.348 120.400 0.189 0.000 2.369 224 D HA 0.082 4.721 4.640 -0.001 0.000 0.211 224 D C 0.255 176.675 176.300 0.200 0.000 1.077 224 D CA -0.721 53.374 54.000 0.159 0.000 0.842 224 D CB -0.445 40.435 40.800 0.134 0.000 0.947 224 D HN 0.619 nan 8.370 nan 0.000 0.509 225 W N 1.536 122.915 121.300 0.131 0.000 2.359 225 W HA 0.469 5.128 4.660 -0.001 0.000 0.344 225 W C 1.312 177.920 176.519 0.148 0.000 1.170 225 W CA 1.261 58.703 57.345 0.161 0.000 1.296 225 W CB 1.009 30.623 29.460 0.257 0.000 1.197 225 W HN 0.240 nan 8.180 nan 0.000 0.618 226 G N 2.613 110.750 108.800 -1.106 0.000 2.611 226 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.301 226 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.301 226 G C -0.188 174.601 174.900 -0.185 0.000 1.233 226 G CA 0.799 45.345 45.100 -0.924 0.000 0.993 226 G HN 0.712 nan 8.290 nan 0.000 0.553 227 D N 2.445 122.921 120.400 0.127 0.000 2.767 227 D HA 0.287 4.926 4.640 -0.001 0.000 0.241 227 D C 0.956 177.408 176.300 0.253 0.000 1.187 227 D CA 0.158 54.273 54.000 0.193 0.000 0.999 227 D CB -1.427 39.552 40.800 0.298 0.000 1.042 227 D HN 0.441 nan 8.370 nan 0.000 0.510 228 N N 1.580 120.384 118.700 0.172 0.000 2.735 228 N HA -0.218 4.522 4.740 -0.001 0.000 0.248 228 N C 0.960 176.601 175.510 0.217 0.000 1.083 228 N CA 1.045 54.219 53.050 0.207 0.000 0.703 228 N CB -1.099 37.535 38.487 0.246 0.000 1.005 228 N HN 0.650 nan 8.380 nan 0.000 0.550 229 G N -1.822 107.104 108.800 0.210 0.000 2.213 229 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.236 229 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.236 229 G C 0.051 174.951 174.900 -0.001 0.000 0.991 229 G CA 0.298 45.485 45.100 0.145 0.000 0.629 229 G HN 0.340 nan 8.290 nan 0.000 0.517 230 F N 0.763 120.875 119.950 0.270 0.000 2.380 230 F HA 0.777 5.303 4.527 -0.001 0.000 0.321 230 F C 0.563 176.557 175.800 0.324 0.000 1.103 230 F CA -0.511 57.613 58.000 0.207 0.000 1.067 230 F CB 0.982 40.034 39.000 0.087 0.000 1.265 230 F HN 0.248 nan 8.300 nan 0.000 0.517 231 F N -1.199 118.869 119.950 0.196 0.000 2.645 231 F HA 0.740 5.267 4.527 -0.001 0.000 0.310 231 F C -1.775 174.029 175.800 0.005 0.000 1.102 231 F CA -1.621 56.303 58.000 -0.125 0.000 0.952 231 F CB 1.412 40.091 39.000 -0.535 0.000 1.326 231 F HN 0.292 nan 8.300 nan 0.000 0.456 232 K N 2.890 123.376 120.400 0.144 0.000 2.207 232 K HA 0.770 5.089 4.320 -0.001 0.000 0.255 232 K C -1.464 175.372 176.600 0.394 0.000 0.941 232 K CA -0.850 55.533 56.287 0.161 0.000 0.825 232 K CB 2.944 35.349 32.500 -0.158 0.000 1.119 232 K HN 0.883 nan 8.250 nan 0.000 0.430 233 I N 2.349 123.178 120.570 0.433 0.000 2.686 233 I HA 0.211 4.380 4.170 -0.001 0.000 0.295 233 I C -0.971 175.386 176.117 0.400 0.000 1.114 233 I CA -1.502 60.104 61.300 0.510 0.000 1.038 233 I CB 1.661 39.996 38.000 0.558 0.000 1.238 233 I HN 0.603 nan 8.210 nan 0.000 0.420 234 L N 6.845 128.223 121.223 0.259 0.000 2.628 234 L HA 0.052 4.392 4.340 -0.001 0.000 0.292 234 L C -0.048 176.911 176.870 0.149 0.000 1.250 234 L CA 1.082 55.983 54.840 0.102 0.000 0.892 234 L CB 0.102 42.065 42.059 -0.161 0.000 1.138 234 L HN 0.726 nan 8.230 nan 0.000 0.502 235 R N 3.288 123.744 120.500 -0.073 0.000 2.589 235 R HA 0.651 4.991 4.340 -0.001 0.000 0.293 235 R C 0.657 176.855 176.300 -0.170 0.000 0.963 235 R CA 0.221 56.116 56.100 -0.342 0.000 0.905 235 R CB 1.242 30.966 30.300 -0.960 0.000 1.144 235 R HN 0.882 nan 8.270 nan 0.000 0.459 236 G N 2.003 110.768 108.800 -0.058 0.000 2.307 236 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.210 236 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.210 236 G C 0.693 175.623 174.900 0.049 0.000 1.005 236 G CA 0.191 45.270 45.100 -0.037 0.000 0.634 236 G HN 0.540 nan 8.290 nan 0.000 0.496 237 Q N -0.123 119.740 119.800 0.105 0.000 2.396 237 Q HA 0.357 4.697 4.340 -0.001 0.000 0.209 237 Q C 1.047 177.151 176.000 0.175 0.000 0.906 237 Q CA 1.142 57.024 55.803 0.131 0.000 0.927 237 Q CB 0.271 29.104 28.738 0.158 0.000 1.069 237 Q HN 0.536 nan 8.270 nan 0.000 0.523 238 D N -0.781 119.750 120.400 0.219 0.000 3.051 238 D HA -0.218 4.421 4.640 -0.001 0.000 0.218 238 D C -0.826 175.615 176.300 0.235 0.000 1.129 238 D CA 0.359 54.484 54.000 0.208 0.000 0.868 238 D CB -1.460 39.423 40.800 0.138 0.000 1.100 238 D HN 0.520 nan 8.370 nan 0.000 0.429 239 H N 0.477 119.663 119.070 0.193 0.000 3.091 239 H HA 0.204 4.759 4.556 -0.001 0.000 0.289 239 H C 1.110 176.593 175.328 0.259 0.000 0.995 239 H CA 1.405 57.576 56.048 0.205 0.000 1.461 239 H CB 0.077 29.956 29.762 0.195 0.000 1.510 239 H HN 0.450 nan 8.280 nan 0.000 0.546 240 C N 3.221 122.403 119.300 -0.197 0.000 4.356 240 C HA -0.183 4.277 4.460 -0.001 0.000 0.296 240 C C 1.628 176.691 174.990 0.120 0.000 1.424 240 C CA 0.816 59.835 59.018 0.002 0.000 2.000 240 C CB -2.652 25.166 27.740 0.131 0.000 1.262 240 C HN 1.254 nan 8.230 nan 0.000 0.789 241 G N -0.601 108.264 108.800 0.110 0.000 2.198 241 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.260 241 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.260 241 G C 0.518 175.488 174.900 0.118 0.000 1.025 241 G CA 0.446 45.608 45.100 0.103 0.000 0.769 241 G HN 1.006 nan 8.290 nan 0.000 0.507 242 I N 0.129 120.794 120.570 0.159 0.000 2.315 242 I HA -0.051 4.118 4.170 -0.001 0.000 0.251 242 I C 1.980 178.080 176.117 -0.027 0.000 1.125 242 I CA 2.351 63.708 61.300 0.094 0.000 1.392 242 I CB -0.004 38.083 38.000 0.144 0.000 1.065 242 I HN 0.476 nan 8.210 nan 0.000 0.424 243 E N -1.535 118.689 120.200 0.039 0.000 2.501 243 E HA 0.098 4.447 4.350 -0.001 0.000 0.201 243 E C 1.612 178.210 176.600 -0.004 0.000 1.016 243 E CA 0.567 56.965 56.400 -0.002 0.000 0.920 243 E CB 0.185 29.966 29.700 0.136 0.000 1.023 243 E HN 0.516 nan 8.360 nan 0.000 0.474 244 S N -0.445 115.259 115.700 0.006 0.000 2.523 244 S HA 0.156 4.625 4.470 -0.001 0.000 0.217 244 S C 0.803 175.395 174.600 -0.013 0.000 0.996 244 S CA -0.290 57.915 58.200 0.008 0.000 0.921 244 S CB 0.315 63.533 63.200 0.029 0.000 0.829 244 S HN 0.024 nan 8.310 nan 0.000 0.495 245 E N 1.353 121.534 120.200 -0.032 0.000 3.898 245 E HA 0.380 4.729 4.350 -0.001 0.000 0.219 245 E C -1.574 174.972 176.600 -0.089 0.000 1.207 245 E CA -0.194 56.179 56.400 -0.045 0.000 1.240 245 E CB 1.425 31.110 29.700 -0.026 0.000 1.239 245 E HN 0.205 nan 8.360 nan 0.000 0.422 246 V N 1.342 121.187 119.914 -0.116 0.000 2.427 246 V HA 0.466 4.585 4.120 -0.001 0.000 0.286 246 V C -0.124 175.836 176.094 -0.224 0.000 1.034 246 V CA -0.699 61.496 62.300 -0.176 0.000 0.893 246 V CB 1.718 33.427 31.823 -0.190 0.000 0.982 246 V HN 0.078 nan 8.190 nan 0.000 0.452 247 V N 3.645 123.346 119.914 -0.354 0.000 2.733 247 V HA 0.962 5.081 4.120 -0.001 0.000 0.306 247 V C -0.025 175.399 176.094 -1.118 0.000 1.084 247 V CA 0.192 62.140 62.300 -0.586 0.000 0.905 247 V CB 1.854 33.403 31.823 -0.458 0.000 1.010 247 V HN 1.180 nan 8.190 nan 0.000 0.424 248 A N 3.358 125.344 122.820 -1.390 0.000 2.524 248 A HA 1.069 5.388 4.320 -0.001 0.000 0.303 248 A C -0.346 176.305 177.584 -1.555 0.000 1.195 248 A CA -0.154 50.774 52.037 -1.849 0.000 0.651 248 A CB 1.659 20.124 19.000 -0.892 0.000 1.323 248 A HN 1.886 nan 8.150 nan 0.000 0.479 249 G N -0.957 107.412 108.800 -0.718 0.000 2.547 249 G HA2 0.541 4.501 3.960 -0.001 0.000 0.291 249 G HA3 0.541 4.501 3.960 -0.001 0.000 0.291 249 G C -1.831 173.388 174.900 0.530 0.000 1.471 249 G CA -0.510 44.632 45.100 0.070 0.000 0.798 249 G HN 0.633 nan 8.290 nan 0.000 0.504 250 I N 2.180 123.085 120.570 0.559 0.000 2.336 250 I HA 0.386 4.556 4.170 -0.001 0.000 0.292 250 I C -1.987 174.409 176.117 0.466 0.000 0.991 250 I CA -2.803 58.814 61.300 0.528 0.000 1.227 250 I CB 1.460 39.782 38.000 0.538 0.000 1.366 250 I HN 0.203 nan 8.210 nan 0.000 0.466 251 P HA 0.185 nan 4.420 nan 0.000 0.274 251 P C -0.404 176.978 177.300 0.136 0.000 1.231 251 P CA -0.662 62.637 63.100 0.332 0.000 0.790 251 P CB 0.759 32.752 31.700 0.490 0.000 0.951 252 R N 0.845 121.352 120.500 0.012 0.000 2.343 252 R HA 0.310 4.649 4.340 -0.001 0.000 0.326 252 R C 0.271 176.587 176.300 0.027 0.000 1.055 252 R CA 0.375 56.480 56.100 0.009 0.000 0.961 252 R CB -0.514 29.772 30.300 -0.024 0.000 0.978 252 R HN 0.445 nan 8.270 nan 0.000 0.443 253 T N 2.743 117.291 114.554 -0.010 0.000 2.887 253 T HA 0.372 4.721 4.350 -0.001 0.000 0.288 253 T C -1.094 173.580 174.700 -0.044 0.000 1.021 253 T CA -0.816 61.284 62.100 -0.000 0.000 1.000 253 T CB 0.820 69.702 68.868 0.024 0.000 1.034 253 T HN 0.747 nan 8.240 nan 0.000 0.467 254 D N 0.000 120.385 120.400 -0.026 0.000 6.856 254 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 254 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 254 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 254 D HN 0.000 nan 8.370 nan 0.000 0.683