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 2q7u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMSIAQVRSA GSAGNFYTDK DNYYVLGSMG ERWAGRGAEQ LGLQGSVDKD DATA SEQUENCE VFTRLLEGRL PDGADLSRMQ DGSNRHRPGY DLTFSAPKSV SMMAMLGGDK DATA SEQUENCE RLIDAHNQAV DFAVRQVEAL ASTRVMTXXQ SETVLTGNLV MALFNHDTSR DATA SEQUENCE DQEPQLHTHA VVANVTQHNG EWKTLSSDKV GKTGFIENVY ANQIAFGRLY DATA SEQUENCE REKLKEQVEA LGYETEVVGK HGMWEMPGVP VEAFSGRXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXVDP EIKMAEWMQT LKETGFDIRA YRDAADQRAD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.364 55.300 0.107 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 M N 2.044 121.589 119.600 -0.092 0.000 1.999 2 M HA 0.574 4.521 4.480 -0.889 0.000 0.299 2 M C -1.504 174.660 176.300 -0.226 0.000 0.900 2 M CA -0.208 54.886 55.300 -0.344 0.000 0.904 2 M CB 1.300 33.623 32.600 -0.462 0.000 1.477 2 M HN 0.785 nan 8.290 nan 0.000 0.403 3 S N 4.404 119.997 115.700 -0.179 0.000 2.576 3 S HA 0.482 4.418 4.470 -0.889 0.000 0.276 3 S C -0.200 174.377 174.600 -0.038 0.000 1.339 3 S CA -0.326 57.832 58.200 -0.071 0.000 1.039 3 S CB 0.536 63.719 63.200 -0.029 0.000 0.902 3 S HN 0.588 nan 8.310 nan 0.000 0.516 4 I N 2.152 122.750 120.570 0.047 0.000 2.418 4 I HA 0.670 4.307 4.170 -0.889 0.000 0.287 4 I C 0.102 176.330 176.117 0.186 0.000 1.008 4 I CA -0.592 60.783 61.300 0.125 0.000 1.104 4 I CB 0.560 38.695 38.000 0.225 0.000 1.264 4 I HN 0.675 nan 8.210 nan 0.000 0.438 5 A N 5.716 128.661 122.820 0.209 0.000 2.587 5 A HA 0.642 4.428 4.320 -0.889 0.000 0.293 5 A C -0.970 176.784 177.584 0.284 0.000 1.087 5 A CA -0.640 51.525 52.037 0.214 0.000 0.692 5 A CB 2.233 21.323 19.000 0.150 0.000 1.291 5 A HN 0.666 nan 8.150 nan 0.000 0.407 6 Q N 0.790 120.739 119.800 0.248 0.000 2.256 6 Q HA 0.474 4.280 4.340 -0.889 0.000 0.254 6 Q C -0.245 175.823 176.000 0.114 0.000 0.916 6 Q CA -0.476 55.456 55.803 0.216 0.000 0.932 6 Q CB 1.502 30.347 28.738 0.179 0.000 1.207 6 Q HN 1.039 nan 8.270 nan 0.000 0.426 7 V N 5.394 125.364 119.914 0.093 0.000 2.673 7 V HA -0.030 3.557 4.120 -0.889 0.000 0.303 7 V C 1.164 177.270 176.094 0.020 0.000 1.046 7 V CA 0.525 62.888 62.300 0.104 0.000 1.126 7 V CB 0.791 32.702 31.823 0.146 0.000 0.934 7 V HN 0.954 nan 8.190 nan 0.000 0.487 8 R N 3.370 123.868 120.500 -0.003 0.000 2.088 8 R HA 0.000 3.807 4.340 -0.889 0.000 0.232 8 R C 0.471 176.753 176.300 -0.030 0.000 1.136 8 R CA 1.687 57.766 56.100 -0.035 0.000 0.926 8 R CB -0.157 30.099 30.300 -0.074 0.000 0.837 8 R HN 1.077 nan 8.270 nan 0.000 0.429 9 S N -3.581 112.108 115.700 -0.019 0.000 2.669 9 S HA 0.354 4.290 4.470 -0.889 0.000 0.304 9 S C 0.185 174.773 174.600 -0.019 0.000 1.021 9 S CA -0.289 57.894 58.200 -0.027 0.000 0.854 9 S CB 0.932 64.116 63.200 -0.026 0.000 1.048 9 S HN 0.324 nan 8.310 nan 0.000 0.452 10 A N 3.525 126.319 122.820 -0.043 0.000 2.033 10 A HA -0.209 3.578 4.320 -0.889 0.000 0.282 10 A C 2.212 179.789 177.584 -0.012 0.000 2.983 10 A CA 3.582 55.584 52.037 -0.059 0.000 0.987 10 A CB -2.122 16.852 19.000 -0.044 0.000 0.716 10 A HN 2.356 nan 8.150 nan 0.000 0.495 11 G N -1.792 107.010 108.800 0.002 0.000 2.586 11 G HA2 -0.306 3.120 3.960 -0.889 0.000 0.218 11 G HA3 -0.306 3.120 3.960 -0.889 0.000 0.218 11 G C 1.941 176.863 174.900 0.037 0.000 1.216 11 G CA 2.865 47.979 45.100 0.022 0.000 0.786 11 G HN 1.333 nan 8.290 nan 0.000 0.583 12 S N 1.079 116.790 115.700 0.018 0.000 2.393 12 S HA -0.229 3.707 4.470 -0.889 0.000 0.235 12 S C 2.660 177.291 174.600 0.052 0.000 1.061 12 S CA 2.721 60.928 58.200 0.011 0.000 1.129 12 S CB -0.772 62.415 63.200 -0.022 0.000 1.011 12 S HN 0.891 nan 8.310 nan 0.000 0.436 13 A N 1.121 123.994 122.820 0.087 0.000 1.855 13 A HA 0.217 4.004 4.320 -0.889 0.000 0.215 13 A C 2.467 180.247 177.584 0.328 0.000 1.191 13 A CA 1.894 54.066 52.037 0.225 0.000 0.613 13 A CB -1.991 17.222 19.000 0.355 0.000 0.829 13 A HN 0.799 nan 8.150 nan 0.000 0.442 14 G N 1.690 110.645 108.800 0.259 0.000 2.875 14 G HA2 -0.468 2.958 3.960 -0.889 0.000 0.220 14 G HA3 -0.468 2.958 3.960 -0.889 0.000 0.220 14 G C 1.379 176.381 174.900 0.170 0.000 1.293 14 G CA 1.736 47.004 45.100 0.280 0.000 0.789 14 G HN 0.773 nan 8.290 nan 0.000 0.677 15 N N 0.585 119.348 118.700 0.104 0.000 2.137 15 N HA -0.201 4.005 4.740 -0.889 0.000 0.190 15 N C 2.139 177.653 175.510 0.007 0.000 1.017 15 N CA 2.030 55.111 53.050 0.052 0.000 0.859 15 N CB -0.663 37.849 38.487 0.042 0.000 1.002 15 N HN 0.438 nan 8.380 nan 0.000 0.428 16 F N 1.815 121.709 119.950 -0.094 0.000 2.026 16 F HA -0.139 3.853 4.527 -0.892 0.000 0.296 16 F C 2.017 177.709 175.800 -0.180 0.000 1.133 16 F CA 1.098 58.981 58.000 -0.195 0.000 1.188 16 F CB -1.135 37.658 39.000 -0.346 0.000 0.968 16 F HN -0.107 nan 8.300 nan 0.000 0.476 17 Y N 0.365 120.259 120.300 -0.677 0.000 2.639 17 Y HA -0.210 3.806 4.550 -0.892 0.000 0.289 17 Y C 2.110 177.646 175.900 -0.608 0.000 1.155 17 Y CA 1.319 58.897 58.100 -0.870 0.000 1.379 17 Y CB -0.537 37.288 38.460 -1.059 0.000 0.967 17 Y HN 0.370 nan 8.280 nan 0.000 0.569 18 T N -4.979 109.443 114.554 -0.220 0.000 3.058 18 T HA 0.054 3.870 4.350 -0.889 0.000 0.278 18 T C 0.060 174.843 174.700 0.139 0.000 0.974 18 T CA -0.342 61.787 62.100 0.049 0.000 0.893 18 T CB -0.119 68.767 68.868 0.031 0.000 1.138 18 T HN -0.030 nan 8.240 nan 0.000 0.529 19 D N 2.620 122.965 120.400 -0.092 0.000 2.383 19 D HA 0.240 4.346 4.640 -0.889 0.000 0.275 19 D C 1.549 177.634 176.300 -0.358 0.000 1.344 19 D CA 0.599 54.502 54.000 -0.163 0.000 0.984 19 D CB 0.930 41.619 40.800 -0.184 0.000 1.104 19 D HN 0.502 nan 8.370 nan 0.000 0.524 20 K N 3.604 123.716 120.400 -0.480 0.000 2.318 20 K HA -0.240 3.547 4.320 -0.889 0.000 0.204 20 K C 1.381 177.418 176.600 -0.939 0.000 1.044 20 K CA 2.041 57.614 56.287 -1.190 0.000 0.932 20 K CB -0.547 31.665 32.500 -0.479 0.000 0.734 20 K HN 0.618 nan 8.250 nan 0.000 0.473 21 D N 0.756 120.858 120.400 -0.497 0.000 2.117 21 D HA -0.118 3.988 4.640 -0.889 0.000 0.198 21 D C 1.275 177.418 176.300 -0.262 0.000 0.982 21 D CA 1.134 54.945 54.000 -0.315 0.000 0.828 21 D CB -0.148 40.513 40.800 -0.231 0.000 0.967 21 D HN 0.558 nan 8.370 nan 0.000 0.464 22 N N 0.699 119.196 118.700 -0.337 0.000 2.585 22 N HA -0.153 4.053 4.740 -0.889 0.000 0.188 22 N C 0.486 175.969 175.510 -0.045 0.000 1.102 22 N CA 0.587 53.458 53.050 -0.299 0.000 0.920 22 N CB -0.038 37.908 38.487 -0.902 0.000 0.963 22 N HN 0.523 nan 8.380 nan 0.000 0.447 23 Y N -4.060 116.224 120.300 -0.027 0.000 2.810 23 Y HA 0.312 4.328 4.550 -0.890 0.000 0.255 23 Y C 0.765 176.714 175.900 0.083 0.000 0.979 23 Y CA -1.260 56.878 58.100 0.063 0.000 1.106 23 Y CB -0.892 37.627 38.460 0.097 0.000 1.209 23 Y HN -0.193 nan 8.280 nan 0.000 0.646 24 Y N 0.559 120.803 120.300 -0.094 0.000 2.286 24 Y HA -0.037 3.979 4.550 -0.890 0.000 0.293 24 Y C 1.770 177.671 175.900 0.003 0.000 1.124 24 Y CA 1.641 59.686 58.100 -0.091 0.000 1.178 24 Y CB -0.057 38.309 38.460 -0.156 0.000 1.010 24 Y HN 0.189 nan 8.280 nan 0.000 0.536 25 V N 0.431 120.352 119.914 0.010 0.000 2.295 25 V HA -0.331 3.255 4.120 -0.889 0.000 0.246 25 V C 2.374 178.462 176.094 -0.011 0.000 1.049 25 V CA 2.177 64.475 62.300 -0.004 0.000 1.024 25 V CB -0.857 31.075 31.823 0.182 0.000 0.648 25 V HN 0.394 nan 8.190 nan 0.000 0.447 26 L N 0.161 121.425 121.223 0.067 0.000 2.056 26 L HA 0.095 3.901 4.340 -0.889 0.000 0.207 26 L C 2.156 179.049 176.870 0.038 0.000 1.078 26 L CA 1.506 56.385 54.840 0.066 0.000 0.749 26 L CB -0.888 41.236 42.059 0.108 0.000 0.901 26 L HN 0.561 nan 8.230 nan 0.000 0.433 27 G N -1.058 107.783 108.800 0.069 0.000 2.225 27 G HA2 -0.281 3.145 3.960 -0.889 0.000 0.254 27 G HA3 -0.281 3.145 3.960 -0.889 0.000 0.254 27 G C 0.370 175.370 174.900 0.166 0.000 0.988 27 G CA 0.245 45.376 45.100 0.051 0.000 0.625 27 G HN 0.380 nan 8.290 nan 0.000 0.527 28 S N -1.695 114.090 115.700 0.143 0.000 2.588 28 S HA 0.723 4.660 4.470 -0.889 0.000 0.275 28 S C 0.845 175.254 174.600 -0.318 0.000 1.130 28 S CA 0.372 58.561 58.200 -0.019 0.000 0.855 28 S CB 1.664 64.842 63.200 -0.036 0.000 1.116 28 S HN 0.352 nan 8.310 nan 0.000 0.472 29 M N 2.416 121.669 119.600 -0.579 0.000 2.216 29 M HA 0.244 4.191 4.480 -0.889 0.000 0.264 29 M C 1.474 177.588 176.300 -0.310 0.000 1.080 29 M CA 2.093 56.986 55.300 -0.679 0.000 1.153 29 M CB -0.356 31.882 32.600 -0.604 0.000 1.356 29 M HN 1.121 nan 8.290 nan 0.000 0.432 30 G N 0.468 109.127 108.800 -0.236 0.000 2.179 30 G HA2 -0.252 3.174 3.960 -0.889 0.000 0.260 30 G HA3 -0.252 3.174 3.960 -0.889 0.000 0.260 30 G C -0.350 174.399 174.900 -0.251 0.000 0.977 30 G CA 0.483 45.474 45.100 -0.183 0.000 0.641 30 G HN 0.583 nan 8.290 nan 0.000 0.533 31 E N 1.158 121.157 120.200 -0.335 0.000 2.585 31 E HA 0.408 4.224 4.350 -0.889 0.000 0.252 31 E C 0.793 177.097 176.600 -0.494 0.000 0.981 31 E CA 0.277 56.340 56.400 -0.562 0.000 0.943 31 E CB 0.312 29.634 29.700 -0.630 0.000 0.923 31 E HN 0.746 nan 8.360 nan 0.000 0.486 32 R N 2.534 122.713 120.500 -0.535 0.000 2.740 32 R HA 0.403 4.210 4.340 -0.889 0.000 0.273 32 R C -1.292 174.777 176.300 -0.385 0.000 0.998 32 R CA -0.905 54.984 56.100 -0.352 0.000 0.900 32 R CB 0.170 30.365 30.300 -0.176 0.000 1.223 32 R HN 0.554 nan 8.270 nan 0.000 0.466 33 W N 0.916 122.106 121.300 -0.182 0.000 2.030 33 W HA 0.632 4.758 4.660 -0.890 0.000 0.360 33 W C 0.344 176.796 176.519 -0.111 0.000 1.370 33 W CA 0.434 57.694 57.345 -0.141 0.000 1.433 33 W CB 0.655 30.069 29.460 -0.076 0.000 1.204 33 W HN 0.875 nan 8.180 nan 0.000 0.649 34 A N 0.369 123.316 122.820 0.211 0.000 2.610 34 A HA 0.796 4.582 4.320 -0.889 0.000 0.291 34 A C -0.388 177.263 177.584 0.111 0.000 1.086 34 A CA -0.239 51.856 52.037 0.097 0.000 0.677 34 A CB 0.988 19.999 19.000 0.019 0.000 1.278 34 A HN 1.764 nan 8.150 nan 0.000 0.414 35 G N 0.355 109.194 108.800 0.064 0.000 2.788 35 G HA2 0.044 3.470 3.960 -0.889 0.000 0.686 35 G HA3 0.044 3.470 3.960 -0.889 0.000 0.686 35 G C 0.167 175.098 174.900 0.053 0.000 1.147 35 G CA -0.087 45.049 45.100 0.059 0.000 0.755 35 G HN 1.037 nan 8.290 nan 0.000 0.634 36 R N 1.361 121.884 120.500 0.038 0.000 2.120 36 R HA -0.083 3.723 4.340 -0.889 0.000 0.234 36 R C 2.728 179.061 176.300 0.055 0.000 1.123 36 R CA 1.840 57.959 56.100 0.030 0.000 0.975 36 R CB -0.792 29.516 30.300 0.013 0.000 0.866 36 R HN 1.017 nan 8.270 nan 0.000 0.446 37 G N 0.685 109.541 108.800 0.093 0.000 2.448 37 G HA2 -0.096 3.330 3.960 -0.889 0.000 0.218 37 G HA3 -0.096 3.330 3.960 -0.889 0.000 0.218 37 G C 1.525 176.529 174.900 0.174 0.000 1.135 37 G CA 0.671 45.889 45.100 0.196 0.000 0.784 37 G HN 0.424 nan 8.290 nan 0.000 0.543 38 A N 1.307 124.172 122.820 0.075 0.000 1.975 38 A HA 0.157 3.943 4.320 -0.889 0.000 0.215 38 A C 2.118 179.653 177.584 -0.081 0.000 1.170 38 A CA 1.690 53.704 52.037 -0.039 0.000 0.656 38 A CB -0.180 18.846 19.000 0.044 0.000 0.821 38 A HN 0.495 nan 8.150 nan 0.000 0.449 39 E N -0.628 119.565 120.200 -0.013 0.000 2.299 39 E HA -0.140 3.676 4.350 -0.889 0.000 0.193 39 E C 1.746 178.340 176.600 -0.010 0.000 0.998 39 E CA 1.203 57.590 56.400 -0.021 0.000 0.851 39 E CB -0.216 29.485 29.700 0.001 0.000 0.795 39 E HN 0.440 nan 8.360 nan 0.000 0.492 40 Q N 0.548 120.364 119.800 0.027 0.000 2.451 40 Q HA 0.158 3.964 4.340 -0.889 0.000 0.206 40 Q C 1.080 177.133 176.000 0.087 0.000 0.947 40 Q CA 0.820 56.656 55.803 0.054 0.000 0.937 40 Q CB 0.126 28.909 28.738 0.074 0.000 1.025 40 Q HN 0.504 nan 8.270 nan 0.000 0.511 41 L N -1.805 119.435 121.223 0.028 0.000 2.858 41 L HA 0.391 4.198 4.340 -0.889 0.000 0.251 41 L C 0.987 177.787 176.870 -0.116 0.000 1.149 41 L CA 0.268 55.090 54.840 -0.030 0.000 0.955 41 L CB 0.506 42.483 42.059 -0.135 0.000 1.289 41 L HN 0.330 nan 8.230 nan 0.000 0.542 42 G N 0.917 109.656 108.800 -0.101 0.000 2.155 42 G HA2 -0.299 3.128 3.960 -0.889 0.000 0.257 42 G HA3 -0.299 3.128 3.960 -0.889 0.000 0.257 42 G C 0.229 175.012 174.900 -0.195 0.000 0.983 42 G CA -0.075 44.958 45.100 -0.112 0.000 0.676 42 G HN 0.233 nan 8.290 nan 0.000 0.528 43 L N 0.864 121.887 121.223 -0.334 0.000 2.363 43 L HA 0.418 4.224 4.340 -0.889 0.000 0.286 43 L C 0.477 177.119 176.870 -0.379 0.000 1.106 43 L CA 0.148 54.605 54.840 -0.638 0.000 0.859 43 L CB 0.736 42.009 42.059 -1.310 0.000 1.223 43 L HN 0.280 nan 8.230 nan 0.000 0.446 44 Q N 2.914 122.635 119.800 -0.132 0.000 2.271 44 Q HA 0.619 4.425 4.340 -0.889 0.000 0.268 44 Q C 0.112 176.210 176.000 0.164 0.000 1.021 44 Q CA -0.276 55.565 55.803 0.064 0.000 0.802 44 Q CB 2.749 31.495 28.738 0.014 0.000 1.282 44 Q HN 0.779 nan 8.270 nan 0.000 0.431 45 G N 1.379 110.307 108.800 0.213 0.000 2.501 45 G HA2 -0.203 3.224 3.960 -0.889 0.000 0.213 45 G HA3 -0.203 3.224 3.960 -0.889 0.000 0.213 45 G C -0.377 174.585 174.900 0.103 0.000 1.158 45 G CA -0.447 44.727 45.100 0.124 0.000 1.079 45 G HN 0.544 nan 8.290 nan 0.000 0.586 46 S N -0.926 114.803 115.700 0.048 0.000 2.587 46 S HA 0.443 4.380 4.470 -0.889 0.000 0.260 46 S C 0.420 175.006 174.600 -0.024 0.000 1.353 46 S CA 0.250 58.427 58.200 -0.038 0.000 0.995 46 S CB 1.335 64.531 63.200 -0.008 0.000 0.912 46 S HN 1.244 nan 8.310 nan 0.000 0.568 47 V N 1.812 121.609 119.914 -0.193 0.000 2.435 47 V HA 0.264 3.850 4.120 -0.889 0.000 0.290 47 V C 0.013 176.125 176.094 0.030 0.000 1.030 47 V CA -0.766 61.381 62.300 -0.256 0.000 0.881 47 V CB 1.689 33.074 31.823 -0.730 0.000 0.983 47 V HN 0.810 nan 8.190 nan 0.000 0.445 48 D N 4.161 124.701 120.400 0.234 0.000 2.365 48 D HA 0.118 4.225 4.640 -0.889 0.000 0.237 48 D C 1.093 177.538 176.300 0.242 0.000 1.190 48 D CA -0.159 53.971 54.000 0.216 0.000 0.867 48 D CB 1.122 42.065 40.800 0.239 0.000 1.050 48 D HN 0.626 nan 8.370 nan 0.000 0.491 49 K N 3.421 123.931 120.400 0.184 0.000 2.090 49 K HA -0.315 3.471 4.320 -0.889 0.000 0.218 49 K C 1.144 177.902 176.600 0.263 0.000 1.055 49 K CA 2.154 58.576 56.287 0.225 0.000 0.941 49 K CB 0.040 32.632 32.500 0.153 0.000 0.722 49 K HN 0.360 nan 8.250 nan 0.000 0.458 50 D N -0.353 120.161 120.400 0.190 0.000 2.097 50 D HA -0.125 3.982 4.640 -0.889 0.000 0.195 50 D C 1.869 178.275 176.300 0.178 0.000 0.989 50 D CA 1.330 55.421 54.000 0.152 0.000 0.827 50 D CB 0.007 40.871 40.800 0.107 0.000 0.966 50 D HN 0.128 nan 8.370 nan 0.000 0.456 51 V N 0.497 120.552 119.914 0.235 0.000 2.287 51 V HA -0.223 3.364 4.120 -0.889 0.000 0.248 51 V C 2.278 178.591 176.094 0.366 0.000 1.053 51 V CA 1.717 64.174 62.300 0.262 0.000 1.027 51 V CB -0.794 31.230 31.823 0.335 0.000 0.646 51 V HN 0.202 nan 8.190 nan 0.000 0.447 52 F N 2.209 122.341 119.950 0.304 0.000 2.065 52 F HA -0.296 3.697 4.527 -0.891 0.000 0.298 52 F C 2.699 178.597 175.800 0.164 0.000 1.112 52 F CA 2.518 60.672 58.000 0.257 0.000 1.212 52 F CB -1.064 38.014 39.000 0.130 0.000 0.975 52 F HN 0.349 nan 8.300 nan 0.000 0.476 53 T N -0.550 114.019 114.554 0.026 0.000 2.652 53 T HA -0.221 3.595 4.350 -0.889 0.000 0.267 53 T C 2.152 176.806 174.700 -0.077 0.000 1.039 53 T CA 1.507 63.543 62.100 -0.106 0.000 1.153 53 T CB -0.764 68.113 68.868 0.014 0.000 0.863 53 T HN 0.321 nan 8.240 nan 0.000 0.428 54 R N 0.758 121.256 120.500 -0.003 0.000 2.096 54 R HA -0.051 3.756 4.340 -0.889 0.000 0.240 54 R C 2.523 178.796 176.300 -0.045 0.000 1.139 54 R CA 1.498 57.588 56.100 -0.018 0.000 0.952 54 R CB -1.045 29.253 30.300 -0.003 0.000 0.854 54 R HN 0.323 nan 8.270 nan 0.000 0.436 55 L N 1.571 122.780 121.223 -0.023 0.000 2.043 55 L HA -0.172 3.634 4.340 -0.889 0.000 0.212 55 L C 2.028 178.863 176.870 -0.057 0.000 1.075 55 L CA 1.661 56.481 54.840 -0.032 0.000 0.752 55 L CB -0.566 41.553 42.059 0.100 0.000 0.891 55 L HN 0.171 nan 8.230 nan 0.000 0.432 56 L N -0.923 120.207 121.223 -0.155 0.000 2.109 56 L HA -0.163 3.643 4.340 -0.889 0.000 0.207 56 L C 2.409 179.281 176.870 0.004 0.000 1.086 56 L CA 1.214 55.965 54.840 -0.149 0.000 0.760 56 L CB -0.528 41.345 42.059 -0.310 0.000 0.910 56 L HN 0.355 nan 8.230 nan 0.000 0.437 57 E N -0.089 120.107 120.200 -0.007 0.000 2.268 57 E HA -0.089 3.728 4.350 -0.889 0.000 0.195 57 E C 1.382 178.021 176.600 0.064 0.000 0.995 57 E CA 0.673 57.099 56.400 0.043 0.000 0.836 57 E CB 0.001 29.695 29.700 -0.009 0.000 0.763 57 E HN 0.597 nan 8.360 nan 0.000 0.491 58 G N 1.273 110.051 108.800 -0.037 0.000 2.168 58 G HA2 -0.237 3.190 3.960 -0.889 0.000 0.197 58 G HA3 -0.237 3.190 3.960 -0.889 0.000 0.197 58 G C -0.071 174.665 174.900 -0.273 0.000 0.997 58 G CA -0.453 44.429 45.100 -0.362 0.000 0.658 58 G HN 0.077 nan 8.290 nan 0.000 0.513 59 R N 0.575 120.974 120.500 -0.169 0.000 2.215 59 R HA 0.594 4.401 4.340 -0.889 0.000 0.336 59 R C 0.522 176.712 176.300 -0.182 0.000 0.996 59 R CA -0.520 55.487 56.100 -0.155 0.000 0.847 59 R CB 1.060 31.302 30.300 -0.097 0.000 1.127 59 R HN 0.255 nan 8.270 nan 0.000 0.465 60 L N 4.382 125.448 121.223 -0.260 0.000 2.439 60 L HA 0.337 4.143 4.340 -0.889 0.000 0.259 60 L C -1.013 175.716 176.870 -0.236 0.000 1.129 60 L CA -1.963 52.670 54.840 -0.345 0.000 0.803 60 L CB 0.820 42.487 42.059 -0.652 0.000 1.161 60 L HN 0.353 nan 8.230 nan 0.000 0.462 61 P HA -0.113 nan 4.420 nan 0.000 0.222 61 P C 0.748 177.977 177.300 -0.119 0.000 1.153 61 P CA 0.877 63.889 63.100 -0.145 0.000 0.798 61 P CB 0.305 31.911 31.700 -0.156 0.000 0.796 62 D N -0.216 120.093 120.400 -0.150 0.000 2.228 62 D HA -0.100 4.006 4.640 -0.889 0.000 0.203 62 D C 1.633 177.920 176.300 -0.022 0.000 0.988 62 D CA 2.387 56.359 54.000 -0.046 0.000 0.864 62 D CB -0.466 40.352 40.800 0.029 0.000 0.928 62 D HN 0.286 nan 8.370 nan 0.000 0.469 63 G N -1.474 107.283 108.800 -0.071 0.000 2.316 63 G HA2 -0.125 3.302 3.960 -0.889 0.000 0.203 63 G HA3 -0.125 3.302 3.960 -0.889 0.000 0.203 63 G C 0.475 175.351 174.900 -0.040 0.000 0.999 63 G CA 0.165 45.241 45.100 -0.040 0.000 0.649 63 G HN 0.609 nan 8.290 nan 0.000 0.489 64 A N 0.149 122.942 122.820 -0.044 0.000 2.466 64 A HA 0.511 4.297 4.320 -0.889 0.000 0.238 64 A C -0.041 177.488 177.584 -0.092 0.000 1.074 64 A CA 1.191 53.219 52.037 -0.016 0.000 0.774 64 A CB 0.466 19.510 19.000 0.073 0.000 1.015 64 A HN 0.545 nan 8.150 nan 0.000 0.498 65 D N 1.233 121.594 120.400 -0.065 0.000 2.602 65 D HA 0.397 4.504 4.640 -0.889 0.000 0.245 65 D C -0.183 176.048 176.300 -0.115 0.000 1.325 65 D CA -0.327 53.611 54.000 -0.105 0.000 0.952 65 D CB 0.913 41.668 40.800 -0.075 0.000 1.317 65 D HN 0.289 nan 8.370 nan 0.000 0.577 66 L N 1.998 123.094 121.223 -0.211 0.000 2.667 66 L HA 0.171 3.978 4.340 -0.889 0.000 0.232 66 L C 1.065 177.751 176.870 -0.305 0.000 1.138 66 L CA -0.228 54.459 54.840 -0.254 0.000 0.921 66 L CB 0.057 41.910 42.059 -0.344 0.000 1.180 66 L HN 0.295 nan 8.230 nan 0.000 0.487 67 S N 1.072 116.630 115.700 -0.236 0.000 2.562 67 S HA 0.258 4.194 4.470 -0.889 0.000 0.281 67 S C 0.361 174.939 174.600 -0.037 0.000 1.333 67 S CA -0.363 57.768 58.200 -0.114 0.000 1.052 67 S CB 0.685 63.842 63.200 -0.072 0.000 0.884 67 S HN 0.347 nan 8.310 nan 0.000 0.506 68 R N 2.334 122.844 120.500 0.017 0.000 2.564 68 R HA 0.255 4.061 4.340 -0.889 0.000 0.282 68 R C -0.726 175.587 176.300 0.022 0.000 1.573 68 R CA -0.587 55.526 56.100 0.021 0.000 1.588 68 R CB 0.676 30.999 30.300 0.039 0.000 1.154 68 R HN 0.547 nan 8.270 nan 0.000 0.606 69 M N 1.873 121.480 119.600 0.011 0.000 2.238 69 M HA 0.069 4.016 4.480 -0.889 0.000 0.350 69 M C 0.105 176.411 176.300 0.009 0.000 1.321 69 M CA 0.802 56.108 55.300 0.009 0.000 1.097 69 M CB 0.446 33.048 32.600 0.003 0.000 1.713 69 M HN 0.387 nan 8.290 nan 0.000 0.455 70 Q N 2.175 121.981 119.800 0.010 0.000 2.414 70 Q HA 0.213 4.020 4.340 -0.889 0.000 0.256 70 Q C -1.218 174.785 176.000 0.006 0.000 0.974 70 Q CA -0.266 55.542 55.803 0.009 0.000 0.723 70 Q CB 0.804 29.549 28.738 0.011 0.000 1.281 70 Q HN 0.703 nan 8.270 nan 0.000 0.470 71 D N 3.292 123.695 120.400 0.005 0.000 2.704 71 D HA -0.238 3.868 4.640 -0.889 0.000 0.232 71 D C 0.822 177.123 176.300 0.002 0.000 1.183 71 D CA 2.184 56.186 54.000 0.003 0.000 0.647 71 D CB -0.953 39.849 40.800 0.003 0.000 1.013 71 D HN 1.040 nan 8.370 nan 0.000 0.415 72 G N -2.004 106.797 108.800 0.003 0.000 2.399 72 G HA2 -0.293 3.133 3.960 -0.889 0.000 0.216 72 G HA3 -0.293 3.133 3.960 -0.889 0.000 0.216 72 G C 0.691 175.592 174.900 0.002 0.000 1.096 72 G CA 0.268 45.369 45.100 0.002 0.000 0.650 72 G HN 0.650 nan 8.290 nan 0.000 0.512 73 S N 0.650 116.352 115.700 0.003 0.000 2.686 73 S HA 0.626 4.562 4.470 -0.889 0.000 0.270 73 S C -0.134 174.472 174.600 0.010 0.000 1.194 73 S CA -0.267 57.935 58.200 0.004 0.000 0.990 73 S CB 1.475 64.677 63.200 0.003 0.000 1.029 73 S HN 0.639 nan 8.310 nan 0.000 0.560 74 N N 0.442 119.150 118.700 0.013 0.000 2.399 74 N HA 0.240 4.446 4.740 -0.889 0.000 0.284 74 N C -0.369 175.161 175.510 0.033 0.000 1.025 74 N CA -0.516 52.551 53.050 0.029 0.000 0.885 74 N CB 1.026 39.535 38.487 0.037 0.000 1.339 74 N HN 0.359 nan 8.380 nan 0.000 0.487 75 R N 1.406 121.933 120.500 0.045 0.000 2.363 75 R HA 0.025 3.831 4.340 -0.889 0.000 0.236 75 R C 0.146 176.485 176.300 0.065 0.000 0.966 75 R CA -0.061 56.063 56.100 0.040 0.000 1.100 75 R CB -0.640 29.683 30.300 0.037 0.000 1.125 75 R HN 0.515 nan 8.270 nan 0.000 0.514 76 H N 1.162 120.222 119.070 -0.018 0.000 2.556 76 H HA 0.246 4.269 4.556 -0.889 0.000 0.310 76 H C -0.477 174.827 175.328 -0.041 0.000 1.057 76 H CA -0.579 55.454 56.048 -0.024 0.000 1.264 76 H CB 0.695 30.440 29.762 -0.028 0.000 1.404 76 H HN -0.123 nan 8.280 nan 0.000 0.462 77 R N 5.795 125.975 120.500 -0.533 0.000 2.484 77 R HA 0.008 3.815 4.340 -0.889 0.000 0.293 77 R C -1.713 174.172 176.300 -0.693 0.000 1.023 77 R CA -1.278 54.540 56.100 -0.471 0.000 1.037 77 R CB 0.623 30.729 30.300 -0.323 0.000 0.951 77 R HN 0.585 nan 8.270 nan 0.000 0.418 78 P HA -0.128 nan 4.420 nan 0.000 0.213 78 P C 0.328 177.472 177.300 -0.260 0.000 1.170 78 P CA 1.254 64.193 63.100 -0.269 0.000 0.898 78 P CB 0.331 31.937 31.700 -0.157 0.000 0.787 79 G N -3.725 104.878 108.800 -0.328 0.000 2.360 79 G HA2 0.332 3.758 3.960 -0.889 0.000 0.276 79 G HA3 0.332 3.758 3.960 -0.889 0.000 0.276 79 G C -1.992 172.610 174.900 -0.497 0.000 1.256 79 G CA -0.739 44.135 45.100 -0.376 0.000 0.890 79 G HN 0.003 nan 8.290 nan 0.000 0.486 80 Y N 0.082 120.462 120.300 0.133 0.000 2.477 80 Y HA 0.565 4.584 4.550 -0.884 0.000 0.347 80 Y C -0.897 175.106 175.900 0.171 0.000 0.981 80 Y CA -0.816 57.371 58.100 0.145 0.000 1.033 80 Y CB 2.634 41.178 38.460 0.141 0.000 1.245 80 Y HN 0.462 nan 8.280 nan 0.000 0.455 81 D N 3.699 124.313 120.400 0.356 0.000 2.329 81 D HA 0.304 4.410 4.640 -0.889 0.000 0.232 81 D C -1.225 175.231 176.300 0.260 0.000 1.088 81 D CA -0.193 54.013 54.000 0.342 0.000 0.835 81 D CB 0.804 41.873 40.800 0.448 0.000 1.078 81 D HN 0.486 nan 8.370 nan 0.000 0.495 82 L N 3.919 125.258 121.223 0.192 0.000 2.262 82 L HA 0.344 4.151 4.340 -0.889 0.000 0.288 82 L C 0.042 176.856 176.870 -0.093 0.000 1.035 82 L CA -0.572 54.245 54.840 -0.037 0.000 0.820 82 L CB 1.374 43.404 42.059 -0.049 0.000 1.204 82 L HN 0.273 nan 8.230 nan 0.000 0.424 83 T N 2.942 117.385 114.554 -0.186 0.000 2.753 83 T HA 0.470 4.287 4.350 -0.889 0.000 0.297 83 T C -0.330 174.172 174.700 -0.329 0.000 0.981 83 T CA -0.241 61.761 62.100 -0.164 0.000 0.956 83 T CB 0.227 69.038 68.868 -0.095 0.000 0.936 83 T HN 0.095 nan 8.240 nan 0.000 0.463 84 F N 1.920 121.760 119.950 -0.182 0.000 2.371 84 F HA 0.440 4.427 4.527 -0.899 0.000 0.363 84 F C 1.036 176.680 175.800 -0.260 0.000 1.122 84 F CA -0.706 57.043 58.000 -0.418 0.000 1.129 84 F CB 0.970 39.461 39.000 -0.848 0.000 1.173 84 F HN 0.377 nan 8.300 nan 0.000 0.489 85 S N 2.001 117.691 115.700 -0.016 0.000 2.541 85 S HA 0.770 4.707 4.470 -0.889 0.000 0.283 85 S C -0.089 174.661 174.600 0.251 0.000 1.196 85 S CA -0.726 57.543 58.200 0.115 0.000 1.062 85 S CB 1.316 64.534 63.200 0.031 0.000 1.009 85 S HN 0.692 nan 8.310 nan 0.000 0.502 86 A N 4.420 127.350 122.820 0.183 0.000 2.309 86 A HA 0.665 4.451 4.320 -0.889 0.000 0.298 86 A C -2.524 175.027 177.584 -0.056 0.000 1.165 86 A CA -1.887 50.234 52.037 0.140 0.000 0.821 86 A CB -0.122 18.895 19.000 0.028 0.000 1.102 86 A HN 0.526 nan 8.150 nan 0.000 0.500 87 P HA -0.036 nan 4.420 nan 0.000 0.261 87 P C 0.424 177.581 177.300 -0.239 0.000 1.173 87 P CA 0.103 63.013 63.100 -0.317 0.000 0.760 87 P CB 0.638 31.928 31.700 -0.684 0.000 0.783 88 K N 3.487 123.768 120.400 -0.197 0.000 2.127 88 K HA -0.246 3.541 4.320 -0.889 0.000 0.212 88 K C 2.084 178.561 176.600 -0.204 0.000 1.050 88 K CA 2.549 58.722 56.287 -0.189 0.000 0.929 88 K CB -1.036 31.376 32.500 -0.147 0.000 0.715 88 K HN 0.594 nan 8.250 nan 0.000 0.457 89 S N -0.842 114.745 115.700 -0.188 0.000 2.359 89 S HA -0.158 3.778 4.470 -0.889 0.000 0.224 89 S C 2.123 176.635 174.600 -0.146 0.000 1.035 89 S CA 1.611 59.716 58.200 -0.159 0.000 1.018 89 S CB -0.882 62.255 63.200 -0.106 0.000 0.876 89 S HN 0.050 nan 8.310 nan 0.000 0.448 90 V N 2.168 121.985 119.914 -0.160 0.000 2.270 90 V HA -0.137 3.449 4.120 -0.889 0.000 0.245 90 V C 2.933 178.950 176.094 -0.128 0.000 1.043 90 V CA 2.078 64.300 62.300 -0.129 0.000 1.014 90 V CB -1.222 30.535 31.823 -0.111 0.000 0.645 90 V HN 0.578 nan 8.190 nan 0.000 0.447 91 S N -0.370 115.238 115.700 -0.155 0.000 2.372 91 S HA -0.331 3.605 4.470 -0.889 0.000 0.227 91 S C 1.939 176.427 174.600 -0.186 0.000 1.044 91 S CA 2.268 60.370 58.200 -0.163 0.000 1.050 91 S CB -0.430 62.661 63.200 -0.181 0.000 0.901 91 S HN 0.443 nan 8.310 nan 0.000 0.447 92 M N -0.076 119.378 119.600 -0.244 0.000 2.065 92 M HA -0.136 3.810 4.480 -0.889 0.000 0.259 92 M C 2.382 178.608 176.300 -0.123 0.000 1.071 92 M CA 1.587 56.722 55.300 -0.276 0.000 1.109 92 M CB -0.336 32.086 32.600 -0.297 0.000 1.313 92 M HN 0.281 nan 8.290 nan 0.000 0.408 93 M N 0.176 119.734 119.600 -0.070 0.000 2.149 93 M HA -0.116 3.830 4.480 -0.889 0.000 0.261 93 M C 2.077 178.387 176.300 0.016 0.000 1.064 93 M CA 1.956 57.266 55.300 0.016 0.000 1.102 93 M CB -0.623 31.979 32.600 0.003 0.000 1.369 93 M HN 0.294 nan 8.290 nan 0.000 0.408 94 A N -0.699 122.107 122.820 -0.024 0.000 1.873 94 A HA -0.143 3.643 4.320 -0.889 0.000 0.215 94 A C 2.116 179.706 177.584 0.011 0.000 1.186 94 A CA 1.983 54.018 52.037 -0.004 0.000 0.616 94 A CB -0.467 18.517 19.000 -0.026 0.000 0.823 94 A HN 0.558 nan 8.150 nan 0.000 0.442 95 M N -1.781 117.816 119.600 -0.005 0.000 2.545 95 M HA 0.158 4.104 4.480 -0.889 0.000 0.264 95 M C 1.079 177.407 176.300 0.046 0.000 1.155 95 M CA 0.565 55.881 55.300 0.027 0.000 1.162 95 M CB 0.243 32.872 32.600 0.047 0.000 1.330 95 M HN 0.247 nan 8.290 nan 0.000 0.479 96 L N -1.035 120.200 121.223 0.021 0.000 2.609 96 L HA 0.287 4.094 4.340 -0.889 0.000 0.230 96 L C 2.146 179.064 176.870 0.081 0.000 1.087 96 L CA 0.843 55.717 54.840 0.056 0.000 0.874 96 L CB -0.830 41.241 42.059 0.019 0.000 1.114 96 L HN 0.217 nan 8.230 nan 0.000 0.488 97 G N -1.405 107.443 108.800 0.080 0.000 3.042 97 G HA2 0.302 3.728 3.960 -0.889 0.000 0.212 97 G HA3 0.302 3.728 3.960 -0.889 0.000 0.212 97 G C 1.202 176.163 174.900 0.101 0.000 1.166 97 G CA 0.405 45.575 45.100 0.116 0.000 0.767 97 G HN 0.425 nan 8.290 nan 0.000 0.546 98 G N 0.427 109.273 108.800 0.078 0.000 2.198 98 G HA2 -0.275 3.151 3.960 -0.889 0.000 0.260 98 G HA3 -0.275 3.151 3.960 -0.889 0.000 0.260 98 G C 0.046 174.991 174.900 0.075 0.000 1.025 98 G CA 0.446 45.586 45.100 0.067 0.000 0.769 98 G HN 0.526 nan 8.290 nan 0.000 0.507 99 D N -0.339 120.113 120.400 0.088 0.000 2.590 99 D HA 0.523 4.629 4.640 -0.889 0.000 0.280 99 D C 1.654 178.002 176.300 0.080 0.000 1.197 99 D CA -0.754 53.309 54.000 0.104 0.000 0.967 99 D CB 0.275 41.176 40.800 0.167 0.000 0.987 99 D HN 0.057 nan 8.370 nan 0.000 0.508 100 K N 0.716 121.153 120.400 0.061 0.000 2.228 100 K HA -0.157 3.629 4.320 -0.889 0.000 0.205 100 K C 1.795 178.429 176.600 0.057 0.000 1.045 100 K CA 1.039 57.355 56.287 0.050 0.000 0.931 100 K CB -0.035 32.487 32.500 0.038 0.000 0.727 100 K HN 0.330 nan 8.250 nan 0.000 0.458 101 R N 0.131 120.673 120.500 0.070 0.000 2.103 101 R HA -0.132 3.674 4.340 -0.889 0.000 0.242 101 R C 2.197 178.547 176.300 0.083 0.000 1.142 101 R CA 1.586 57.731 56.100 0.075 0.000 0.960 101 R CB -0.647 29.710 30.300 0.094 0.000 0.858 101 R HN 0.173 nan 8.270 nan 0.000 0.439 102 L N 0.405 121.680 121.223 0.087 0.000 2.127 102 L HA -0.198 3.609 4.340 -0.889 0.000 0.211 102 L C 2.330 179.254 176.870 0.091 0.000 1.089 102 L CA 1.179 56.063 54.840 0.073 0.000 0.757 102 L CB -0.393 41.678 42.059 0.020 0.000 0.899 102 L HN 0.224 nan 8.230 nan 0.000 0.434 103 I N -0.295 120.322 120.570 0.078 0.000 2.202 103 I HA -0.280 3.357 4.170 -0.889 0.000 0.242 103 I C 2.256 178.448 176.117 0.125 0.000 1.091 103 I CA 1.424 62.783 61.300 0.098 0.000 1.368 103 I CB -0.376 37.658 38.000 0.058 0.000 1.058 103 I HN 0.268 nan 8.210 nan 0.000 0.410 104 D N 1.291 121.738 120.400 0.078 0.000 2.092 104 D HA -0.217 3.890 4.640 -0.889 0.000 0.193 104 D C 2.182 178.519 176.300 0.060 0.000 0.994 104 D CA 1.836 55.868 54.000 0.053 0.000 0.828 104 D CB 0.008 40.829 40.800 0.035 0.000 0.963 104 D HN 0.279 nan 8.370 nan 0.000 0.450 105 A N -0.279 122.585 122.820 0.074 0.000 1.884 105 A HA -0.310 3.476 4.320 -0.889 0.000 0.219 105 A C 2.208 179.842 177.584 0.084 0.000 1.197 105 A CA 2.536 54.613 52.037 0.066 0.000 0.637 105 A CB -1.570 17.479 19.000 0.083 0.000 0.827 105 A HN 0.624 nan 8.150 nan 0.000 0.450 106 H N 0.692 119.800 119.070 0.063 0.000 2.321 106 H HA -0.179 3.841 4.556 -0.893 0.000 0.295 106 H C 1.974 177.374 175.328 0.120 0.000 1.102 106 H CA 2.462 58.585 56.048 0.125 0.000 1.266 106 H CB -0.213 29.622 29.762 0.122 0.000 1.363 106 H HN 0.508 nan 8.280 nan 0.000 0.492 107 N N 0.654 119.317 118.700 -0.061 0.000 2.013 107 N HA -0.173 4.033 4.740 -0.889 0.000 0.195 107 N C 2.009 177.442 175.510 -0.128 0.000 1.051 107 N CA 1.620 54.583 53.050 -0.145 0.000 0.851 107 N CB -0.670 37.788 38.487 -0.049 0.000 1.044 107 N HN 0.595 nan 8.380 nan 0.000 0.422 108 Q N 0.650 120.415 119.800 -0.059 0.000 2.118 108 Q HA -0.188 3.618 4.340 -0.889 0.000 0.211 108 Q C 2.103 178.086 176.000 -0.029 0.000 0.998 108 Q CA 1.946 57.724 55.803 -0.041 0.000 0.872 108 Q CB -0.385 28.333 28.738 -0.034 0.000 0.925 108 Q HN 0.457 nan 8.270 nan 0.000 0.414 109 A N 0.571 123.367 122.820 -0.040 0.000 1.883 109 A HA -0.172 3.614 4.320 -0.889 0.000 0.217 109 A C 2.408 180.013 177.584 0.034 0.000 1.186 109 A CA 1.782 53.818 52.037 -0.001 0.000 0.624 109 A CB -0.843 18.089 19.000 -0.112 0.000 0.822 109 A HN 0.234 nan 8.150 nan 0.000 0.444 110 V N 0.448 120.297 119.914 -0.108 0.000 2.332 110 V HA -0.265 3.321 4.120 -0.889 0.000 0.248 110 V C 2.388 178.260 176.094 -0.371 0.000 1.055 110 V CA 2.371 64.399 62.300 -0.453 0.000 1.038 110 V CB -0.852 30.619 31.823 -0.586 0.000 0.651 110 V HN 0.557 nan 8.190 nan 0.000 0.450 111 D N -0.414 119.875 120.400 -0.185 0.000 2.104 111 D HA -0.209 3.897 4.640 -0.889 0.000 0.194 111 D C 1.909 178.183 176.300 -0.044 0.000 0.994 111 D CA 1.279 55.216 54.000 -0.106 0.000 0.830 111 D CB -0.257 40.516 40.800 -0.044 0.000 0.959 111 D HN 0.377 nan 8.370 nan 0.000 0.452 112 F N 0.803 120.680 119.950 -0.123 0.000 2.250 112 F HA -0.128 3.862 4.527 -0.896 0.000 0.301 112 F C 1.993 177.747 175.800 -0.077 0.000 1.077 112 F CA 1.374 59.328 58.000 -0.076 0.000 1.348 112 F CB -0.238 38.732 39.000 -0.050 0.000 1.040 112 F HN -0.011 nan 8.300 nan 0.000 0.509 113 A N -0.620 122.111 122.820 -0.149 0.000 1.850 113 A HA -0.005 3.781 4.320 -0.889 0.000 0.212 113 A C 2.251 179.642 177.584 -0.321 0.000 1.208 113 A CA 1.196 53.100 52.037 -0.222 0.000 0.609 113 A CB -1.272 17.639 19.000 -0.148 0.000 0.860 113 A HN 0.113 nan 8.150 nan 0.000 0.448 114 V N 0.950 120.682 119.914 -0.303 0.000 2.418 114 V HA -0.385 3.202 4.120 -0.889 0.000 0.258 114 V C 2.642 178.633 176.094 -0.172 0.000 1.088 114 V CA 2.469 64.658 62.300 -0.186 0.000 1.091 114 V CB -1.051 30.688 31.823 -0.140 0.000 0.669 114 V HN 0.486 nan 8.190 nan 0.000 0.461 115 R N -0.531 119.853 120.500 -0.192 0.000 2.075 115 R HA -0.167 3.640 4.340 -0.889 0.000 0.230 115 R C 2.454 178.653 176.300 -0.169 0.000 1.140 115 R CA 1.614 57.623 56.100 -0.151 0.000 0.928 115 R CB -0.544 29.658 30.300 -0.164 0.000 0.834 115 R HN 0.497 nan 8.270 nan 0.000 0.429 116 Q N 0.456 120.106 119.800 -0.250 0.000 2.156 116 Q HA -0.167 3.639 4.340 -0.889 0.000 0.211 116 Q C 2.268 178.115 176.000 -0.254 0.000 0.995 116 Q CA 1.447 57.143 55.803 -0.178 0.000 0.877 116 Q CB -0.688 27.987 28.738 -0.106 0.000 0.920 116 Q HN 0.224 nan 8.270 nan 0.000 0.416 117 V N 1.088 120.672 119.914 -0.550 0.000 2.407 117 V HA -0.239 3.347 4.120 -0.889 0.000 0.248 117 V C 2.360 178.497 176.094 0.072 0.000 1.055 117 V CA 1.965 64.029 62.300 -0.393 0.000 1.049 117 V CB -0.523 31.118 31.823 -0.303 0.000 0.662 117 V HN 0.431 nan 8.190 nan 0.000 0.455 118 E N 0.263 120.476 120.200 0.022 0.000 2.077 118 E HA -0.246 3.570 4.350 -0.889 0.000 0.193 118 E C 2.267 178.919 176.600 0.087 0.000 0.989 118 E CA 1.327 57.762 56.400 0.059 0.000 0.800 118 E CB -0.266 29.437 29.700 0.005 0.000 0.746 118 E HN 0.562 nan 8.360 nan 0.000 0.452 119 A N 1.115 123.978 122.820 0.072 0.000 1.958 119 A HA -0.208 3.578 4.320 -0.889 0.000 0.221 119 A C 2.136 179.809 177.584 0.148 0.000 1.178 119 A CA 1.420 53.511 52.037 0.089 0.000 0.642 119 A CB -0.754 18.294 19.000 0.081 0.000 0.816 119 A HN 0.361 nan 8.150 nan 0.000 0.453 120 L N -0.534 120.839 121.223 0.250 0.000 2.551 120 L HA 0.032 3.838 4.340 -0.889 0.000 0.228 120 L C 1.521 178.662 176.870 0.450 0.000 1.153 120 L CA -0.022 55.015 54.840 0.328 0.000 0.851 120 L CB -0.755 41.500 42.059 0.326 0.000 0.959 120 L HN 0.419 nan 8.230 nan 0.000 0.451 121 A N 0.791 123.763 122.820 0.253 0.000 2.573 121 A HA 0.237 4.024 4.320 -0.889 0.000 0.250 121 A C 0.626 178.219 177.584 0.015 0.000 1.049 121 A CA 0.582 52.548 52.037 -0.119 0.000 0.767 121 A CB -0.147 18.716 19.000 -0.228 0.000 0.965 121 A HN 0.420 nan 8.150 nan 0.000 0.514 122 S N 1.394 117.114 115.700 0.033 0.000 2.806 122 S HA 0.919 4.856 4.470 -0.889 0.000 0.306 122 S C -0.231 174.387 174.600 0.030 0.000 1.167 122 S CA -0.056 58.182 58.200 0.062 0.000 0.847 122 S CB 1.883 65.152 63.200 0.116 0.000 1.216 122 S HN 1.393 nan 8.310 nan 0.000 0.532 123 T N -0.603 113.954 114.554 0.005 0.000 2.792 123 T HA 0.599 4.415 4.350 -0.889 0.000 0.303 123 T C -1.785 172.882 174.700 -0.056 0.000 1.310 123 T CA -0.733 61.348 62.100 -0.032 0.000 1.007 123 T CB 1.812 70.619 68.868 -0.102 0.000 1.335 123 T HN 0.845 nan 8.240 nan 0.000 0.504 124 R N 1.301 121.769 120.500 -0.054 0.000 2.664 124 R HA 0.864 4.671 4.340 -0.889 0.000 0.286 124 R C -1.665 174.588 176.300 -0.078 0.000 0.967 124 R CA -0.616 55.456 56.100 -0.046 0.000 0.933 124 R CB 1.692 31.990 30.300 -0.002 0.000 1.146 124 R HN 0.488 nan 8.270 nan 0.000 0.468 125 V N 5.387 125.264 119.914 -0.063 0.000 3.098 125 V HA 0.395 3.982 4.120 -0.889 0.000 0.294 125 V C -1.078 175.002 176.094 -0.022 0.000 1.351 125 V CA -0.825 61.443 62.300 -0.054 0.000 0.999 125 V CB 2.251 34.021 31.823 -0.088 0.000 1.104 125 V HN 0.973 nan 8.190 nan 0.000 0.438 126 M N 4.602 124.197 119.600 -0.009 0.000 2.649 126 M HA 1.004 4.950 4.480 -0.889 0.000 0.294 126 M C -0.234 176.069 176.300 0.004 0.000 1.206 126 M CA 0.008 55.309 55.300 0.000 0.000 0.928 126 M CB 2.203 34.806 32.600 0.004 0.000 1.571 126 M HN 0.820 nan 8.290 nan 0.000 0.501 131 S N 2.080 117.784 115.700 0.008 0.000 2.531 131 S HA 0.279 4.216 4.470 -0.889 0.000 0.279 131 S C -0.453 174.152 174.600 0.007 0.000 1.305 131 S CA -0.212 57.991 58.200 0.006 0.000 1.058 131 S CB 0.214 63.419 63.200 0.009 0.000 0.899 131 S HN 0.469 nan 8.310 nan 0.000 0.493 132 E N 0.753 120.955 120.200 0.002 0.000 2.340 132 E HA 0.433 4.249 4.350 -0.889 0.000 0.273 132 E C -1.474 175.126 176.600 0.001 0.000 0.891 132 E CA -1.032 55.372 56.400 0.006 0.000 0.757 132 E CB 1.217 30.922 29.700 0.008 0.000 1.231 132 E HN 0.271 nan 8.360 nan 0.000 0.439 133 T N 1.860 116.422 114.554 0.013 0.000 2.811 133 T HA 0.268 4.084 4.350 -0.889 0.000 0.309 133 T C -0.467 174.246 174.700 0.023 0.000 1.005 133 T CA -0.397 61.714 62.100 0.018 0.000 0.955 133 T CB 0.413 69.303 68.868 0.036 0.000 0.970 133 T HN 0.269 nan 8.240 nan 0.000 0.496 134 V N 5.931 125.850 119.914 0.008 0.000 2.439 134 V HA 0.360 3.947 4.120 -0.889 0.000 0.282 134 V C 0.603 176.727 176.094 0.050 0.000 1.039 134 V CA -0.845 61.474 62.300 0.033 0.000 0.913 134 V CB 1.125 32.975 31.823 0.044 0.000 0.983 134 V HN 0.743 nan 8.190 nan 0.000 0.460 135 L N 4.161 125.422 121.223 0.064 0.000 2.473 135 L HA 0.210 4.016 4.340 -0.889 0.000 0.265 135 L C 1.297 178.210 176.870 0.072 0.000 1.243 135 L CA 0.626 55.507 54.840 0.069 0.000 0.822 135 L CB 0.110 42.208 42.059 0.064 0.000 1.101 135 L HN 0.791 nan 8.230 nan 0.000 0.507 136 T N -1.516 113.069 114.554 0.051 0.000 3.340 136 T HA 0.227 4.043 4.350 -0.889 0.000 0.272 136 T C 0.977 175.682 174.700 0.009 0.000 0.965 136 T CA 0.323 62.444 62.100 0.034 0.000 1.040 136 T CB 0.734 69.615 68.868 0.021 0.000 1.183 136 T HN 0.915 nan 8.240 nan 0.000 0.478 137 G N 3.213 112.020 108.800 0.011 0.000 2.157 137 G HA2 -0.194 3.232 3.960 -0.889 0.000 0.239 137 G HA3 -0.194 3.232 3.960 -0.889 0.000 0.239 137 G C -0.148 174.750 174.900 -0.004 0.000 0.982 137 G CA 0.136 45.242 45.100 0.009 0.000 0.650 137 G HN 0.828 nan 8.290 nan 0.000 0.527 138 N N -0.411 118.278 118.700 -0.017 0.000 2.242 138 N HA 0.773 4.979 4.740 -0.889 0.000 0.292 138 N C -0.847 174.654 175.510 -0.014 0.000 1.125 138 N CA -0.691 52.356 53.050 -0.005 0.000 0.783 138 N CB 2.158 40.649 38.487 0.007 0.000 1.558 138 N HN 0.317 nan 8.380 nan 0.000 0.472 139 L N -0.017 121.216 121.223 0.016 0.000 2.409 139 L HA 0.615 4.421 4.340 -0.889 0.000 0.255 139 L C -0.800 176.128 176.870 0.097 0.000 1.027 139 L CA -1.194 53.657 54.840 0.019 0.000 0.834 139 L CB 2.375 44.413 42.059 -0.035 0.000 1.426 139 L HN 0.271 nan 8.230 nan 0.000 0.411 140 V N 1.484 121.474 119.914 0.127 0.000 2.513 140 V HA 0.639 4.225 4.120 -0.889 0.000 0.299 140 V C -0.169 176.060 176.094 0.225 0.000 1.035 140 V CA -0.315 62.088 62.300 0.171 0.000 0.889 140 V CB 1.778 33.679 31.823 0.131 0.000 0.988 140 V HN 0.663 nan 8.190 nan 0.000 0.440 141 M N 2.861 122.639 119.600 0.296 0.000 2.622 141 M HA 0.825 4.771 4.480 -0.889 0.000 0.276 141 M C -1.012 175.377 176.300 0.149 0.000 1.265 141 M CA -0.590 54.845 55.300 0.225 0.000 0.850 141 M CB 2.716 35.388 32.600 0.120 0.000 1.720 141 M HN 0.662 nan 8.290 nan 0.000 0.465 142 A N 2.527 125.288 122.820 -0.097 0.000 2.385 142 A HA 0.799 4.585 4.320 -0.889 0.000 0.290 142 A C -1.514 175.659 177.584 -0.685 0.000 1.094 142 A CA -0.613 51.036 52.037 -0.646 0.000 0.729 142 A CB 0.929 19.468 19.000 -0.768 0.000 1.194 142 A HN 0.793 nan 8.150 nan 0.000 0.442 143 L N 2.800 123.515 121.223 -0.846 0.000 2.280 143 L HA 0.620 4.426 4.340 -0.889 0.000 0.287 143 L C -1.238 175.114 176.870 -0.863 0.000 1.023 143 L CA -0.282 54.212 54.840 -0.577 0.000 0.819 143 L CB 0.867 42.733 42.059 -0.320 0.000 1.212 143 L HN 0.641 nan 8.230 nan 0.000 0.420 144 F N 1.138 120.935 119.950 -0.256 0.000 2.538 144 F HA 0.470 4.462 4.527 -0.892 0.000 0.325 144 F C 0.273 175.903 175.800 -0.282 0.000 1.066 144 F CA -0.879 56.948 58.000 -0.289 0.000 0.946 144 F CB 1.384 40.203 39.000 -0.302 0.000 1.199 144 F HN 0.365 nan 8.300 nan 0.000 0.473 145 N N 0.411 119.049 118.700 -0.103 0.000 2.372 145 N HA 0.398 4.605 4.740 -0.889 0.000 0.291 145 N C -1.319 174.170 175.510 -0.034 0.000 1.024 145 N CA -0.769 52.204 53.050 -0.128 0.000 0.873 145 N CB 0.966 39.416 38.487 -0.061 0.000 1.206 145 N HN 0.637 nan 8.380 nan 0.000 0.486 146 H N -1.045 117.851 119.070 -0.289 0.000 2.747 146 H HA 0.205 4.228 4.556 -0.889 0.000 0.371 146 H C -0.061 175.163 175.328 -0.173 0.000 1.161 146 H CA -0.837 55.102 56.048 -0.182 0.000 1.167 146 H CB 2.124 31.841 29.762 -0.076 0.000 1.732 146 H HN 0.574 nan 8.280 nan 0.000 0.544 147 D N -0.053 120.500 120.400 0.254 0.000 2.369 147 D HA -0.009 4.097 4.640 -0.889 0.000 0.231 147 D C 0.507 177.044 176.300 0.396 0.000 0.967 147 D CA 0.377 54.539 54.000 0.269 0.000 0.905 147 D CB -0.209 40.751 40.800 0.265 0.000 1.044 147 D HN 0.283 nan 8.370 nan 0.000 0.487 148 T N -0.196 114.621 114.554 0.439 0.000 2.771 148 T HA 0.548 4.364 4.350 -0.889 0.000 0.290 148 T C 0.396 175.306 174.700 0.350 0.000 1.005 148 T CA -0.236 62.144 62.100 0.467 0.000 0.944 148 T CB 1.044 70.137 68.868 0.375 0.000 1.147 148 T HN 0.381 nan 8.240 nan 0.000 0.534 149 S N -1.195 114.649 115.700 0.240 0.000 2.651 149 S HA 0.452 4.388 4.470 -0.889 0.000 0.279 149 S C 0.660 175.325 174.600 0.108 0.000 1.148 149 S CA -1.144 57.120 58.200 0.107 0.000 0.837 149 S CB 1.606 64.821 63.200 0.026 0.000 1.138 149 S HN 0.565 nan 8.310 nan 0.000 0.478 150 R N 0.147 120.682 120.500 0.059 0.000 2.200 150 R HA -0.099 3.708 4.340 -0.889 0.000 0.234 150 R C 0.740 177.077 176.300 0.062 0.000 1.127 150 R CA 1.499 57.631 56.100 0.053 0.000 0.989 150 R CB -0.454 29.860 30.300 0.024 0.000 0.869 150 R HN 0.705 nan 8.270 nan 0.000 0.459 151 D N -0.034 120.406 120.400 0.066 0.000 2.363 151 D HA -0.093 4.014 4.640 -0.889 0.000 0.220 151 D C 0.304 176.685 176.300 0.134 0.000 0.994 151 D CA 0.402 54.446 54.000 0.074 0.000 0.890 151 D CB 0.265 41.093 40.800 0.047 0.000 0.906 151 D HN -0.058 nan 8.370 nan 0.000 0.530 152 Q N -0.164 119.747 119.800 0.185 0.000 2.503 152 Q HA -0.156 3.650 4.340 -0.889 0.000 0.267 152 Q C -0.845 175.465 176.000 0.516 0.000 1.030 152 Q CA 0.826 56.815 55.803 0.311 0.000 1.041 152 Q CB -1.421 27.464 28.738 0.246 0.000 1.406 152 Q HN 0.490 nan 8.270 nan 0.000 0.524 153 E N -0.238 120.134 120.200 0.288 0.000 2.244 153 E HA 0.515 4.332 4.350 -0.889 0.000 0.266 153 E C -2.436 173.990 176.600 -0.290 0.000 0.914 153 E CA -2.286 54.078 56.400 -0.061 0.000 0.794 153 E CB 1.023 30.673 29.700 -0.085 0.000 1.210 153 E HN -0.150 nan 8.360 nan 0.000 0.414 154 P HA -0.018 nan 4.420 nan 0.000 0.263 154 P C -0.631 176.517 177.300 -0.253 0.000 1.195 154 P CA 0.523 63.216 63.100 -0.679 0.000 0.762 154 P CB 0.223 31.345 31.700 -0.964 0.000 0.799 155 Q N 3.524 123.322 119.800 -0.003 0.000 3.412 155 Q HA 0.276 4.082 4.340 -0.889 0.000 0.219 155 Q C -1.206 174.913 176.000 0.197 0.000 0.913 155 Q CA -0.773 55.068 55.803 0.063 0.000 0.722 155 Q CB 0.192 28.974 28.738 0.073 0.000 1.385 155 Q HN 0.223 nan 8.270 nan 0.000 0.461 156 L N 5.833 127.052 121.223 -0.008 0.000 2.742 156 L HA 0.142 3.948 4.340 -0.889 0.000 0.275 156 L C -1.115 175.632 176.870 -0.204 0.000 1.141 156 L CA 0.999 55.745 54.840 -0.157 0.000 0.987 156 L CB -0.348 41.532 42.059 -0.297 0.000 1.319 156 L HN 0.543 nan 8.230 nan 0.000 0.478 157 H N 1.699 120.681 119.070 -0.148 0.000 2.894 157 H HA 0.541 4.563 4.556 -0.890 0.000 0.367 157 H C -1.091 174.257 175.328 0.034 0.000 1.144 157 H CA -0.872 55.147 56.048 -0.049 0.000 1.180 157 H CB 0.971 30.698 29.762 -0.057 0.000 1.758 157 H HN 0.401 nan 8.280 nan 0.000 0.541 158 T N 2.474 117.125 114.554 0.162 0.000 2.859 158 T HA 0.193 4.009 4.350 -0.889 0.000 0.281 158 T C -0.276 174.427 174.700 0.005 0.000 1.005 158 T CA -0.572 61.559 62.100 0.052 0.000 1.025 158 T CB 0.609 69.548 68.868 0.118 0.000 0.977 158 T HN 0.493 nan 8.240 nan 0.000 0.458 159 H N 2.037 121.179 119.070 0.119 0.000 2.724 159 H HA 0.435 4.459 4.556 -0.887 0.000 0.278 159 H C -0.031 175.389 175.328 0.154 0.000 1.159 159 H CA -0.500 55.678 56.048 0.216 0.000 1.254 159 H CB 0.457 30.417 29.762 0.330 0.000 1.412 159 H HN 0.698 nan 8.280 nan 0.000 0.488 160 A N 5.004 127.991 122.820 0.279 0.000 2.544 160 A HA 0.243 4.030 4.320 -0.889 0.000 0.301 160 A C 0.358 178.062 177.584 0.200 0.000 1.368 160 A CA -0.459 51.706 52.037 0.214 0.000 1.045 160 A CB -0.372 18.838 19.000 0.349 0.000 1.129 160 A HN 0.403 nan 8.150 nan 0.000 0.540 161 V N 4.405 124.397 119.914 0.131 0.000 2.389 161 V HA 0.118 3.704 4.120 -0.889 0.000 0.264 161 V C 0.170 176.382 176.094 0.197 0.000 1.049 161 V CA -0.219 62.169 62.300 0.147 0.000 0.932 161 V CB 1.086 32.963 31.823 0.090 0.000 1.011 161 V HN 0.529 nan 8.190 nan 0.000 0.475 162 V N 5.475 125.521 119.914 0.220 0.000 2.320 162 V HA 0.455 4.041 4.120 -0.889 0.000 0.265 162 V C 0.912 177.102 176.094 0.161 0.000 1.048 162 V CA -0.659 61.770 62.300 0.215 0.000 0.865 162 V CB 0.805 32.807 31.823 0.298 0.000 1.043 162 V HN 0.941 nan 8.190 nan 0.000 0.474 163 A N 3.904 126.815 122.820 0.152 0.000 2.567 163 A HA 0.038 3.825 4.320 -0.889 0.000 0.240 163 A C 0.945 178.567 177.584 0.063 0.000 1.053 163 A CA 0.108 52.203 52.037 0.097 0.000 0.755 163 A CB -0.269 18.806 19.000 0.124 0.000 0.978 163 A HN 0.880 nan 8.150 nan 0.000 0.507 164 N N 1.413 120.122 118.700 0.015 0.000 3.167 164 N HA 0.234 4.440 4.740 -0.889 0.000 0.318 164 N C -0.503 175.095 175.510 0.145 0.000 1.268 164 N CA 0.638 53.697 53.050 0.015 0.000 1.197 164 N CB -0.682 37.703 38.487 -0.169 0.000 1.464 164 N HN 0.779 nan 8.380 nan 0.000 0.555 165 V N -2.333 117.656 119.914 0.125 0.000 3.120 165 V HA 0.768 4.354 4.120 -0.889 0.000 0.303 165 V C -0.484 175.740 176.094 0.217 0.000 1.238 165 V CA -0.839 61.571 62.300 0.183 0.000 1.008 165 V CB 1.634 33.537 31.823 0.134 0.000 1.064 165 V HN 0.085 nan 8.190 nan 0.000 0.434 166 T N 1.956 116.683 114.554 0.288 0.000 3.105 166 T HA 0.361 4.177 4.350 -0.889 0.000 0.321 166 T C -1.162 173.609 174.700 0.118 0.000 1.135 166 T CA -0.299 61.919 62.100 0.196 0.000 1.053 166 T CB 1.845 70.737 68.868 0.041 0.000 1.133 166 T HN 1.156 nan 8.240 nan 0.000 0.463 167 Q N 3.789 123.498 119.800 -0.151 0.000 2.307 167 Q HA 0.219 4.025 4.340 -0.889 0.000 0.259 167 Q C -0.963 174.887 176.000 -0.250 0.000 0.998 167 Q CA -0.407 55.038 55.803 -0.595 0.000 0.923 167 Q CB 0.301 28.367 28.738 -1.121 0.000 1.196 167 Q HN 0.698 nan 8.270 nan 0.000 0.416 168 H N 5.937 124.841 119.070 -0.277 0.000 2.823 168 H HA 0.171 4.194 4.556 -0.890 0.000 0.332 168 H C -0.577 174.655 175.328 -0.161 0.000 0.980 168 H CA -0.284 55.663 56.048 -0.169 0.000 1.286 168 H CB 0.770 30.476 29.762 -0.092 0.000 1.541 168 H HN 0.871 nan 8.280 nan 0.000 0.521 169 N N 3.509 121.835 118.700 -0.624 0.000 2.747 169 N HA -0.201 4.005 4.740 -0.889 0.000 0.249 169 N C 1.147 176.505 175.510 -0.254 0.000 1.107 169 N CA 1.836 54.614 53.050 -0.454 0.000 0.707 169 N CB -1.315 36.891 38.487 -0.468 0.000 1.054 169 N HN 1.104 nan 8.380 nan 0.000 0.555 170 G N -1.277 107.355 108.800 -0.280 0.000 2.956 170 G HA2 -0.314 3.112 3.960 -0.889 0.000 0.210 170 G HA3 -0.314 3.112 3.960 -0.889 0.000 0.210 170 G C -0.229 174.472 174.900 -0.332 0.000 1.316 170 G CA 0.253 45.197 45.100 -0.261 0.000 0.819 170 G HN 0.363 nan 8.290 nan 0.000 0.544 171 E N 0.816 120.895 120.200 -0.202 0.000 2.392 171 E HA 0.293 4.109 4.350 -0.889 0.000 0.264 171 E C -0.437 176.050 176.600 -0.188 0.000 1.024 171 E CA -0.432 55.889 56.400 -0.132 0.000 0.903 171 E CB 0.268 29.969 29.700 0.002 0.000 0.963 171 E HN 0.422 nan 8.360 nan 0.000 0.432 172 W N 3.831 125.139 121.300 0.013 0.000 2.416 172 W HA 0.168 4.294 4.660 -0.891 0.000 0.318 172 W C 0.776 177.300 176.519 0.008 0.000 1.150 172 W CA -0.359 56.990 57.345 0.006 0.000 1.392 172 W CB 0.460 29.909 29.460 -0.018 0.000 1.311 172 W HN 0.051 nan 8.180 nan 0.000 0.436 173 K N 1.365 121.886 120.400 0.202 0.000 2.211 173 K HA 0.552 4.339 4.320 -0.889 0.000 0.237 173 K C 0.552 177.240 176.600 0.146 0.000 1.002 173 K CA -0.909 55.456 56.287 0.129 0.000 0.885 173 K CB 0.951 33.481 32.500 0.049 0.000 1.136 173 K HN 0.269 nan 8.250 nan 0.000 0.448 174 T N -1.418 113.208 114.554 0.120 0.000 2.754 174 T HA 0.292 4.108 4.350 -0.889 0.000 0.286 174 T C 0.673 175.438 174.700 0.107 0.000 0.997 174 T CA -0.815 61.371 62.100 0.144 0.000 0.982 174 T CB 0.399 69.363 68.868 0.160 0.000 1.027 174 T HN 0.291 nan 8.240 nan 0.000 0.529 175 L N 1.219 122.510 121.223 0.113 0.000 2.452 175 L HA 0.247 4.054 4.340 -0.889 0.000 0.267 175 L C 1.167 178.122 176.870 0.141 0.000 1.188 175 L CA -0.506 54.397 54.840 0.105 0.000 0.821 175 L CB 1.063 43.211 42.059 0.147 0.000 1.102 175 L HN 0.782 nan 8.230 nan 0.000 0.470 176 S N 1.137 116.923 115.700 0.145 0.000 2.515 176 S HA 0.142 4.078 4.470 -0.889 0.000 0.285 176 S C -0.287 174.415 174.600 0.171 0.000 1.265 176 S CA -0.447 57.836 58.200 0.139 0.000 1.079 176 S CB -0.020 63.261 63.200 0.136 0.000 0.877 176 S HN 0.563 nan 8.310 nan 0.000 0.493 177 S N 3.766 119.543 115.700 0.128 0.000 2.521 177 S HA 0.564 4.500 4.470 -0.889 0.000 0.295 177 S C -1.170 173.480 174.600 0.084 0.000 1.098 177 S CA -0.854 57.420 58.200 0.124 0.000 0.999 177 S CB 1.697 64.977 63.200 0.133 0.000 1.034 177 S HN 0.804 nan 8.310 nan 0.000 0.483 178 D N 1.219 121.663 120.400 0.073 0.000 2.349 178 D HA 0.198 4.304 4.640 -0.889 0.000 0.224 178 D C 0.329 176.660 176.300 0.051 0.000 1.323 178 D CA -0.358 53.675 54.000 0.055 0.000 0.917 178 D CB 0.600 41.427 40.800 0.046 0.000 1.524 178 D HN 0.224 nan 8.370 nan 0.000 0.505 179 K N 1.790 122.222 120.400 0.052 0.000 2.020 179 K HA -0.093 3.694 4.320 -0.889 0.000 0.212 179 K C 1.202 177.823 176.600 0.035 0.000 1.050 179 K CA 2.154 58.469 56.287 0.048 0.000 0.929 179 K CB -0.472 32.054 32.500 0.043 0.000 0.714 179 K HN 0.330 nan 8.250 nan 0.000 0.443 180 V N 0.275 120.206 119.914 0.030 0.000 2.277 180 V HA -0.186 3.400 4.120 -0.889 0.000 0.210 180 V C 2.141 178.248 176.094 0.021 0.000 0.963 180 V CA 2.124 64.438 62.300 0.022 0.000 1.031 180 V CB -1.380 30.456 31.823 0.020 0.000 0.665 180 V HN 0.544 nan 8.190 nan 0.000 0.476 181 G N -0.607 108.205 108.800 0.020 0.000 2.601 181 G HA2 -0.235 3.191 3.960 -0.889 0.000 0.214 181 G HA3 -0.235 3.191 3.960 -0.889 0.000 0.214 181 G C 0.806 175.717 174.900 0.019 0.000 1.132 181 G CA 0.685 45.796 45.100 0.018 0.000 0.761 181 G HN 0.714 nan 8.290 nan 0.000 0.550 182 K N -0.723 119.691 120.400 0.023 0.000 3.177 182 K HA -0.192 3.594 4.320 -0.889 0.000 0.266 182 K C 0.831 177.440 176.600 0.015 0.000 0.937 182 K CA 0.806 57.106 56.287 0.022 0.000 0.702 182 K CB -1.695 30.817 32.500 0.020 0.000 1.365 182 K HN 0.433 nan 8.250 nan 0.000 0.466 183 T N -1.399 113.168 114.554 0.022 0.000 3.069 183 T HA 0.086 3.902 4.350 -0.889 0.000 0.252 183 T C 1.071 175.795 174.700 0.040 0.000 1.053 183 T CA 0.211 62.328 62.100 0.027 0.000 0.964 183 T CB 0.623 69.508 68.868 0.030 0.000 1.005 183 T HN 0.470 nan 8.240 nan 0.000 0.532 184 G N 0.597 109.420 108.800 0.038 0.000 2.483 184 G HA2 0.375 3.801 3.960 -0.889 0.000 0.248 184 G HA3 0.375 3.801 3.960 -0.889 0.000 0.248 184 G C 0.495 175.424 174.900 0.049 0.000 1.248 184 G CA -0.647 44.491 45.100 0.064 0.000 0.838 184 G HN 0.163 nan 8.290 nan 0.000 0.566 185 F N 2.872 122.811 119.950 -0.019 0.000 2.087 185 F HA -0.226 3.772 4.527 -0.881 0.000 0.299 185 F C 2.132 177.846 175.800 -0.142 0.000 1.100 185 F CA 2.015 59.994 58.000 -0.036 0.000 1.226 185 F CB -0.086 38.920 39.000 0.010 0.000 0.983 185 F HN 0.336 nan 8.300 nan 0.000 0.479 186 I N 0.876 121.183 120.570 -0.439 0.000 2.394 186 I HA -0.186 3.450 4.170 -0.889 0.000 0.251 186 I C 2.014 177.671 176.117 -0.766 0.000 1.136 186 I CA 1.510 62.285 61.300 -0.875 0.000 1.425 186 I CB -0.779 36.693 38.000 -0.880 0.000 1.079 186 I HN 0.149 nan 8.210 nan 0.000 0.425 187 E N 0.420 120.414 120.200 -0.345 0.000 2.153 187 E HA -0.173 3.643 4.350 -0.889 0.000 0.194 187 E C 1.878 178.386 176.600 -0.152 0.000 0.988 187 E CA 1.110 57.427 56.400 -0.139 0.000 0.811 187 E CB -0.250 29.435 29.700 -0.025 0.000 0.746 187 E HN 0.483 nan 8.360 nan 0.000 0.466 188 N N -0.897 117.675 118.700 -0.214 0.000 2.354 188 N HA -0.061 4.146 4.740 -0.889 0.000 0.179 188 N C 1.497 176.878 175.510 -0.216 0.000 1.021 188 N CA 0.450 53.404 53.050 -0.161 0.000 0.887 188 N CB 0.053 38.482 38.487 -0.097 0.000 0.974 188 N HN -0.010 nan 8.380 nan 0.000 0.437 189 V N 0.215 119.876 119.914 -0.423 0.000 2.307 189 V HA -0.245 3.342 4.120 -0.889 0.000 0.245 189 V C 1.545 177.506 176.094 -0.222 0.000 1.045 189 V CA 1.477 63.553 62.300 -0.374 0.000 1.024 189 V CB -0.764 30.620 31.823 -0.732 0.000 0.651 189 V HN 0.353 nan 8.190 nan 0.000 0.449 190 Y N 0.367 120.553 120.300 -0.189 0.000 2.165 190 Y HA -0.163 3.846 4.550 -0.901 0.000 0.286 190 Y C 2.260 178.085 175.900 -0.125 0.000 1.155 190 Y CA 0.733 58.748 58.100 -0.140 0.000 1.164 190 Y CB -0.270 38.112 38.460 -0.129 0.000 0.978 190 Y HN 0.259 nan 8.280 nan 0.000 0.513 191 A N -0.144 122.681 122.820 0.009 0.000 2.416 191 A HA 0.076 3.862 4.320 -0.889 0.000 0.252 191 A C 0.549 178.055 177.584 -0.130 0.000 1.353 191 A CA 0.396 52.405 52.037 -0.046 0.000 0.996 191 A CB -0.584 18.390 19.000 -0.043 0.000 0.961 191 A HN 0.496 nan 8.150 nan 0.000 0.523 192 N N -1.370 117.227 118.700 -0.173 0.000 2.002 192 N HA -0.033 4.173 4.740 -0.889 0.000 0.222 192 N C 1.048 176.385 175.510 -0.289 0.000 1.396 192 N CA 0.162 52.996 53.050 -0.360 0.000 0.725 192 N CB -0.085 37.977 38.487 -0.708 0.000 1.183 192 N HN 0.646 nan 8.380 nan 0.000 0.540 193 Q N 0.869 120.612 119.800 -0.094 0.000 2.112 193 Q HA -0.069 3.737 4.340 -0.889 0.000 0.206 193 Q C 1.697 177.685 176.000 -0.019 0.000 0.987 193 Q CA 1.456 57.258 55.803 -0.003 0.000 0.858 193 Q CB 0.171 28.912 28.738 0.006 0.000 0.905 193 Q HN 0.209 nan 8.270 nan 0.000 0.420 194 I N 0.404 120.911 120.570 -0.105 0.000 2.202 194 I HA -0.228 3.408 4.170 -0.889 0.000 0.242 194 I C 2.385 178.479 176.117 -0.039 0.000 1.091 194 I CA 1.373 62.586 61.300 -0.146 0.000 1.368 194 I CB -1.617 36.169 38.000 -0.357 0.000 1.058 194 I HN 0.291 nan 8.210 nan 0.000 0.410 195 A N 0.607 123.376 122.820 -0.085 0.000 1.877 195 A HA -0.198 3.589 4.320 -0.889 0.000 0.216 195 A C 2.310 179.973 177.584 0.133 0.000 1.186 195 A CA 1.422 53.433 52.037 -0.043 0.000 0.620 195 A CB -1.140 17.726 19.000 -0.223 0.000 0.822 195 A HN 0.371 nan 8.150 nan 0.000 0.443 196 F N -0.190 119.822 119.950 0.102 0.000 2.293 196 F HA -0.058 3.942 4.527 -0.878 0.000 0.300 196 F C 2.587 178.559 175.800 0.286 0.000 1.086 196 F CA 0.246 58.352 58.000 0.177 0.000 1.375 196 F CB -0.122 38.967 39.000 0.148 0.000 1.045 196 F HN 0.394 nan 8.300 nan 0.000 0.516 197 G N -0.399 108.630 108.800 0.382 0.000 2.430 197 G HA2 -0.157 3.269 3.960 -0.889 0.000 0.216 197 G HA3 -0.157 3.269 3.960 -0.889 0.000 0.216 197 G C 1.756 176.901 174.900 0.407 0.000 1.146 197 G CA 0.029 45.349 45.100 0.366 0.000 0.793 197 G HN 0.058 nan 8.290 nan 0.000 0.537 198 R N 0.148 120.828 120.500 0.300 0.000 2.075 198 R HA 0.208 4.014 4.340 -0.889 0.000 0.226 198 R C 2.494 178.964 176.300 0.283 0.000 1.114 198 R CA 0.560 56.821 56.100 0.268 0.000 0.972 198 R CB -0.755 29.667 30.300 0.204 0.000 0.869 198 R HN 0.394 nan 8.270 nan 0.000 0.437 199 L N 0.445 121.857 121.223 0.315 0.000 2.042 199 L HA -0.255 3.552 4.340 -0.889 0.000 0.210 199 L C 2.502 179.566 176.870 0.323 0.000 1.076 199 L CA 1.830 56.861 54.840 0.318 0.000 0.749 199 L CB -0.545 41.730 42.059 0.361 0.000 0.893 199 L HN 0.235 nan 8.230 nan 0.000 0.432 200 Y N 0.428 120.890 120.300 0.270 0.000 2.145 200 Y HA -0.246 3.759 4.550 -0.909 0.000 0.286 200 Y C 2.616 178.656 175.900 0.233 0.000 1.145 200 Y CA 1.496 59.720 58.100 0.205 0.000 1.148 200 Y CB -0.271 38.350 38.460 0.268 0.000 0.981 200 Y HN -0.008 nan 8.280 nan 0.000 0.507 201 R N 0.343 120.794 120.500 -0.080 0.000 2.115 201 R HA -0.153 3.653 4.340 -0.889 0.000 0.230 201 R C 2.373 178.752 176.300 0.131 0.000 1.111 201 R CA 1.387 57.484 56.100 -0.006 0.000 0.976 201 R CB -0.397 30.096 30.300 0.321 0.000 0.870 201 R HN 0.582 nan 8.270 nan 0.000 0.445 202 E N 1.390 121.658 120.200 0.114 0.000 2.051 202 E HA -0.251 3.565 4.350 -0.889 0.000 0.192 202 E C 1.751 178.341 176.600 -0.017 0.000 0.991 202 E CA 1.380 57.815 56.400 0.059 0.000 0.799 202 E CB 0.098 29.863 29.700 0.109 0.000 0.748 202 E HN -0.059 nan 8.360 nan 0.000 0.449 203 K N 0.313 120.709 120.400 -0.007 0.000 2.362 203 K HA -0.089 3.698 4.320 -0.889 0.000 0.200 203 K C 1.897 178.432 176.600 -0.109 0.000 1.046 203 K CA 0.480 56.712 56.287 -0.092 0.000 0.952 203 K CB -0.185 32.284 32.500 -0.052 0.000 0.753 203 K HN 0.200 nan 8.250 nan 0.000 0.466 204 L N 0.540 121.708 121.223 -0.092 0.000 2.168 204 L HA 0.142 3.948 4.340 -0.889 0.000 0.203 204 L C 1.931 178.820 176.870 0.030 0.000 1.078 204 L CA 1.523 56.355 54.840 -0.014 0.000 0.780 204 L CB -0.425 41.617 42.059 -0.029 0.000 0.939 204 L HN 0.120 nan 8.230 nan 0.000 0.451 205 K N -0.491 119.857 120.400 -0.088 0.000 2.360 205 K HA -0.148 3.638 4.320 -0.889 0.000 0.201 205 K C 1.538 177.943 176.600 -0.325 0.000 1.046 205 K CA 1.390 57.346 56.287 -0.551 0.000 0.945 205 K CB 0.086 32.010 32.500 -0.959 0.000 0.750 205 K HN 0.515 nan 8.250 nan 0.000 0.464 206 E N 0.049 120.136 120.200 -0.187 0.000 2.102 206 E HA -0.107 3.710 4.350 -0.889 0.000 0.190 206 E C 2.049 178.591 176.600 -0.097 0.000 0.971 206 E CA 0.573 56.887 56.400 -0.144 0.000 0.821 206 E CB 0.083 29.700 29.700 -0.138 0.000 0.777 206 E HN 0.376 nan 8.360 nan 0.000 0.460 207 Q N 0.591 120.348 119.800 -0.072 0.000 2.119 207 Q HA -0.090 3.716 4.340 -0.889 0.000 0.201 207 Q C 2.331 178.346 176.000 0.025 0.000 0.972 207 Q CA 0.997 56.782 55.803 -0.030 0.000 0.847 207 Q CB 0.198 28.923 28.738 -0.020 0.000 0.903 207 Q HN 0.111 nan 8.270 nan 0.000 0.433 208 V N 1.086 121.026 119.914 0.044 0.000 2.379 208 V HA -0.219 3.368 4.120 -0.889 0.000 0.245 208 V C 1.864 178.046 176.094 0.147 0.000 1.044 208 V CA 1.723 64.105 62.300 0.137 0.000 1.036 208 V CB -0.422 31.493 31.823 0.152 0.000 0.664 208 V HN 0.334 nan 8.190 nan 0.000 0.453 209 E N 0.471 120.680 120.200 0.015 0.000 2.153 209 E HA -0.186 3.630 4.350 -0.889 0.000 0.194 209 E C 2.228 178.819 176.600 -0.016 0.000 0.988 209 E CA 1.251 57.644 56.400 -0.013 0.000 0.811 209 E CB -0.283 29.363 29.700 -0.091 0.000 0.746 209 E HN 0.593 nan 8.360 nan 0.000 0.466 210 A N 0.707 123.516 122.820 -0.019 0.000 2.121 210 A HA -0.071 3.716 4.320 -0.889 0.000 0.218 210 A C 1.953 179.526 177.584 -0.018 0.000 1.154 210 A CA 0.676 52.697 52.037 -0.028 0.000 0.679 210 A CB -0.258 18.723 19.000 -0.032 0.000 0.795 210 A HN 0.142 nan 8.150 nan 0.000 0.458 211 L N -1.703 119.534 121.223 0.024 0.000 2.591 211 L HA 0.198 4.004 4.340 -0.889 0.000 0.228 211 L C 1.700 178.475 176.870 -0.159 0.000 1.133 211 L CA 0.638 55.483 54.840 0.009 0.000 0.880 211 L CB 0.068 42.242 42.059 0.193 0.000 1.033 211 L HN 0.560 nan 8.230 nan 0.000 0.450 212 G N -1.454 107.264 108.800 -0.137 0.000 2.179 212 G HA2 -0.286 3.141 3.960 -0.889 0.000 0.220 212 G HA3 -0.286 3.141 3.960 -0.889 0.000 0.220 212 G C 0.008 174.755 174.900 -0.256 0.000 0.990 212 G CA -0.535 44.432 45.100 -0.222 0.000 0.646 212 G HN 0.231 nan 8.290 nan 0.000 0.517 213 Y N 1.665 121.923 120.300 -0.070 0.000 2.301 213 Y HA 0.541 4.558 4.550 -0.888 0.000 0.325 213 Y C 1.071 176.949 175.900 -0.037 0.000 1.203 213 Y CA -0.346 57.714 58.100 -0.065 0.000 1.255 213 Y CB 0.702 39.169 38.460 0.012 0.000 1.232 213 Y HN 0.272 nan 8.280 nan 0.000 0.501 214 E N 0.398 120.697 120.200 0.166 0.000 2.232 214 E HA 0.515 4.332 4.350 -0.889 0.000 0.265 214 E C -0.650 176.031 176.600 0.135 0.000 1.001 214 E CA -0.966 55.492 56.400 0.097 0.000 0.870 214 E CB 1.550 31.300 29.700 0.083 0.000 1.175 214 E HN 0.614 nan 8.360 nan 0.000 0.407 215 T N -1.550 113.036 114.554 0.054 0.000 2.906 215 T HA 0.586 4.403 4.350 -0.889 0.000 0.295 215 T C -0.653 174.116 174.700 0.116 0.000 1.075 215 T CA -0.919 61.243 62.100 0.102 0.000 1.005 215 T CB 1.797 70.512 68.868 -0.255 0.000 1.136 215 T HN 0.432 nan 8.240 nan 0.000 0.498 216 E N 0.635 120.967 120.200 0.220 0.000 2.331 216 E HA 0.518 4.335 4.350 -0.889 0.000 0.275 216 E C -1.081 175.649 176.600 0.217 0.000 0.895 216 E CA -1.051 55.449 56.400 0.165 0.000 0.753 216 E CB 2.664 32.445 29.700 0.136 0.000 1.216 216 E HN 0.620 nan 8.360 nan 0.000 0.434 217 V N 3.043 123.049 119.914 0.153 0.000 2.521 217 V HA 0.038 3.625 4.120 -0.889 0.000 0.286 217 V C 1.051 177.217 176.094 0.121 0.000 1.034 217 V CA 0.126 62.521 62.300 0.159 0.000 1.045 217 V CB 0.731 32.617 31.823 0.104 0.000 0.974 217 V HN 0.693 nan 8.190 nan 0.000 0.480 218 V N 1.435 121.420 119.914 0.119 0.000 3.562 218 V HA 0.719 4.306 4.120 -0.889 0.000 0.270 218 V C 0.614 176.741 176.094 0.055 0.000 1.418 218 V CA 0.803 63.145 62.300 0.071 0.000 1.033 218 V CB 0.354 32.208 31.823 0.052 0.000 0.820 218 V HN 0.947 nan 8.190 nan 0.000 0.441 219 G N 0.848 109.691 108.800 0.072 0.000 2.695 219 G HA2 0.506 3.933 3.960 -0.889 0.000 0.290 219 G HA3 0.506 3.933 3.960 -0.889 0.000 0.290 219 G C -0.798 174.149 174.900 0.078 0.000 1.410 219 G CA -0.665 44.473 45.100 0.064 0.000 0.844 219 G HN 0.534 nan 8.290 nan 0.000 0.478 220 K N -0.740 119.699 120.400 0.065 0.000 2.188 220 K HA 0.163 3.949 4.320 -0.889 0.000 0.246 220 K C 0.231 176.905 176.600 0.124 0.000 1.026 220 K CA 0.150 56.454 56.287 0.028 0.000 0.871 220 K CB 0.217 32.694 32.500 -0.037 0.000 1.042 220 K HN 0.626 nan 8.250 nan 0.000 0.509 221 H N -0.958 118.152 119.070 0.066 0.000 3.329 221 H HA -0.247 4.341 4.556 0.053 0.000 0.245 221 H C 1.048 176.445 175.328 0.116 0.000 1.099 221 H CA 1.461 57.556 56.048 0.079 0.000 1.186 221 H CB -1.339 28.466 29.762 0.072 0.000 1.243 221 H HN 1.082 nan 8.280 nan 0.000 0.319 222 G N -0.763 108.163 108.800 0.210 0.000 3.031 222 G HA2 -0.261 3.166 3.960 -0.889 0.000 0.198 222 G HA3 -0.261 3.166 3.960 -0.889 0.000 0.198 222 G C 0.337 175.434 174.900 0.327 0.000 1.242 222 G CA -0.097 45.159 45.100 0.260 0.000 0.878 222 G HN 0.175 nan 8.290 nan 0.000 0.493 223 M N 2.628 122.371 119.600 0.238 0.000 2.513 223 M HA -0.044 3.902 4.480 -0.889 0.000 0.532 223 M C 0.531 176.926 176.300 0.159 0.000 1.452 223 M CA 0.843 56.217 55.300 0.123 0.000 0.917 223 M CB -1.637 31.010 32.600 0.078 0.000 1.819 223 M HN 0.613 nan 8.290 nan 0.000 0.520 224 W N 2.319 123.648 121.300 0.048 0.000 2.804 224 W HA 0.862 4.976 4.660 -0.911 0.000 0.352 224 W C -0.208 176.329 176.519 0.029 0.000 1.153 224 W CA -0.676 56.690 57.345 0.035 0.000 1.119 224 W CB 1.129 30.609 29.460 0.032 0.000 1.448 224 W HN 0.355 nan 8.180 nan 0.000 0.600 225 E N 0.563 120.899 120.200 0.226 0.000 2.413 225 E HA 0.336 4.153 4.350 -0.889 0.000 0.277 225 E C -0.940 175.821 176.600 0.269 0.000 0.958 225 E CA -1.186 55.241 56.400 0.044 0.000 0.779 225 E CB 2.678 32.366 29.700 -0.020 0.000 1.278 225 E HN 0.402 nan 8.360 nan 0.000 0.456 226 M N 2.430 122.146 119.600 0.194 0.000 2.194 226 M HA 0.226 4.172 4.480 -0.889 0.000 0.347 226 M C -2.225 174.202 176.300 0.212 0.000 1.439 226 M CA -1.457 54.014 55.300 0.284 0.000 1.131 226 M CB 0.344 33.110 32.600 0.277 0.000 1.733 226 M HN -0.129 nan 8.290 nan 0.000 0.467 227 P HA -0.004 nan 4.420 nan 0.000 0.261 227 P C 0.738 178.157 177.300 0.198 0.000 1.183 227 P CA 1.025 64.243 63.100 0.196 0.000 0.761 227 P CB 0.476 32.304 31.700 0.214 0.000 0.785 228 G N 1.546 110.363 108.800 0.028 0.000 2.217 228 G HA2 -0.226 3.200 3.960 -0.889 0.000 0.246 228 G HA3 -0.226 3.200 3.960 -0.889 0.000 0.246 228 G C 0.107 174.655 174.900 -0.587 0.000 0.990 228 G CA -0.105 44.931 45.100 -0.106 0.000 0.627 228 G HN 0.520 nan 8.290 nan 0.000 0.522 229 V N 1.823 121.388 119.914 -0.580 0.000 2.508 229 V HA 0.333 3.919 4.120 -0.889 0.000 0.281 229 V C -1.061 174.695 176.094 -0.563 0.000 1.041 229 V CA -0.678 61.114 62.300 -0.847 0.000 1.016 229 V CB 1.268 32.819 31.823 -0.453 0.000 0.984 229 V HN 0.092 nan 8.190 nan 0.000 0.478 230 P HA -0.002 nan 4.420 nan 0.000 0.297 230 P C 1.288 178.515 177.300 -0.122 0.000 1.544 230 P CA 0.340 63.260 63.100 -0.300 0.000 0.798 230 P CB -0.199 31.353 31.700 -0.247 0.000 1.757 231 V N 1.251 121.090 119.914 -0.124 0.000 2.252 231 V HA -0.339 3.247 4.120 -0.889 0.000 0.255 231 V C 2.569 178.666 176.094 0.004 0.000 1.071 231 V CA 2.415 64.689 62.300 -0.043 0.000 1.050 231 V CB -1.019 30.756 31.823 -0.080 0.000 0.654 231 V HN 0.429 nan 8.190 nan 0.000 0.448 232 E N 1.715 121.882 120.200 -0.054 0.000 2.267 232 E HA -0.201 3.615 4.350 -0.889 0.000 0.197 232 E C 1.866 178.396 176.600 -0.116 0.000 0.998 232 E CA 1.663 58.023 56.400 -0.066 0.000 0.830 232 E CB -0.548 29.110 29.700 -0.070 0.000 0.751 232 E HN 0.619 nan 8.360 nan 0.000 0.491 233 A N 0.078 122.782 122.820 -0.193 0.000 2.252 233 A HA 0.137 3.924 4.320 -0.889 0.000 0.207 233 A C 0.404 177.509 177.584 -0.798 0.000 1.194 233 A CA 0.118 51.892 52.037 -0.438 0.000 0.809 233 A CB -0.505 18.192 19.000 -0.506 0.000 0.814 233 A HN 0.189 nan 8.150 nan 0.000 0.482 234 F N -0.724 119.153 119.950 -0.123 0.000 2.733 234 F HA 0.323 4.316 4.527 -0.890 0.000 0.380 234 F C 0.206 175.939 175.800 -0.110 0.000 1.324 234 F CA -0.244 57.668 58.000 -0.147 0.000 1.178 234 F CB 0.424 39.275 39.000 -0.248 0.000 1.093 234 F HN -0.045 nan 8.300 nan 0.000 0.512 235 S N -0.912 114.794 115.700 0.009 0.000 2.564 235 S HA 0.647 4.583 4.470 -0.889 0.000 0.274 235 S C 0.595 175.187 174.600 -0.014 0.000 1.124 235 S CA -0.341 57.861 58.200 0.003 0.000 0.869 235 S CB 1.880 65.075 63.200 -0.009 0.000 1.105 235 S HN 0.535 nan 8.310 nan 0.000 0.472 236 G N 1.377 110.175 108.800 -0.003 0.000 2.157 236 G HA2 -0.259 3.167 3.960 -0.889 0.000 0.248 236 G HA3 -0.259 3.167 3.960 -0.889 0.000 0.248 236 G C 0.133 175.035 174.900 0.004 0.000 0.979 236 G CA 0.416 45.513 45.100 -0.006 0.000 0.650 236 G HN 0.856 nan 8.290 nan 0.000 0.529 269 D N -0.211 120.100 120.400 -0.148 0.000 2.334 269 D HA 0.255 4.362 4.640 -0.889 0.000 0.182 269 D C -2.437 173.708 176.300 -0.259 0.000 1.157 269 D CA 0.161 54.039 54.000 -0.203 0.000 0.807 269 D CB 2.061 42.760 40.800 -0.168 0.000 2.649 269 D HN 0.296 nan 8.370 nan 0.000 0.494 270 P HA -0.188 nan 4.420 nan 0.000 0.215 270 P C 1.080 178.204 177.300 -0.293 0.000 1.157 270 P CA 1.117 63.967 63.100 -0.416 0.000 0.874 270 P CB 0.629 31.860 31.700 -0.781 0.000 0.790 271 E N 0.104 120.090 120.200 -0.357 0.000 2.118 271 E HA -0.141 3.675 4.350 -0.889 0.000 0.195 271 E C 2.053 178.616 176.600 -0.061 0.000 0.992 271 E CA 0.943 57.314 56.400 -0.049 0.000 0.804 271 E CB -0.940 28.724 29.700 -0.059 0.000 0.741 271 E HN 0.169 nan 8.360 nan 0.000 0.458 272 I N 0.596 121.096 120.570 -0.117 0.000 2.394 272 I HA -0.185 3.452 4.170 -0.889 0.000 0.251 272 I C 2.335 178.375 176.117 -0.127 0.000 1.136 272 I CA 1.098 62.343 61.300 -0.092 0.000 1.425 272 I CB -0.940 37.007 38.000 -0.088 0.000 1.079 272 I HN 0.189 nan 8.210 nan 0.000 0.425 273 K N 0.824 121.087 120.400 -0.227 0.000 2.062 273 K HA -0.106 3.680 4.320 -0.889 0.000 0.205 273 K C 2.244 178.518 176.600 -0.543 0.000 1.051 273 K CA 0.860 56.891 56.287 -0.427 0.000 0.941 273 K CB 0.088 32.228 32.500 -0.601 0.000 0.719 273 K HN 0.118 nan 8.250 nan 0.000 0.440 274 M N 0.606 120.011 119.600 -0.326 0.000 2.126 274 M HA -0.211 3.735 4.480 -0.889 0.000 0.259 274 M C 2.361 178.674 176.300 0.022 0.000 1.073 274 M CA 1.937 57.154 55.300 -0.139 0.000 1.103 274 M CB -0.457 32.158 32.600 0.025 0.000 1.284 274 M HN 0.334 nan 8.290 nan 0.000 0.420 275 A N 0.449 123.286 122.820 0.028 0.000 1.896 275 A HA -0.256 3.530 4.320 -0.889 0.000 0.220 275 A C 1.827 179.478 177.584 0.111 0.000 1.206 275 A CA 2.175 54.253 52.037 0.069 0.000 0.647 275 A CB -0.994 18.030 19.000 0.040 0.000 0.828 275 A HN 0.582 nan 8.150 nan 0.000 0.455 276 E N -0.938 119.312 120.200 0.083 0.000 2.048 276 E HA -0.258 3.558 4.350 -0.889 0.000 0.202 276 E C 1.840 178.643 176.600 0.339 0.000 1.021 276 E CA 1.532 58.025 56.400 0.155 0.000 0.825 276 E CB -0.604 29.168 29.700 0.121 0.000 0.756 276 E HN 0.853 nan 8.360 nan 0.000 0.454 277 W N 0.709 122.108 121.300 0.165 0.000 2.317 277 W HA -0.147 3.980 4.660 -0.888 0.000 0.318 277 W C 2.400 179.065 176.519 0.243 0.000 1.227 277 W CA 0.732 58.240 57.345 0.272 0.000 1.269 277 W CB -1.102 28.460 29.460 0.170 0.000 1.155 277 W HN 0.101 nan 8.180 nan 0.000 0.484 278 M N -0.257 119.577 119.600 0.389 0.000 2.082 278 M HA -0.239 3.707 4.480 -0.889 0.000 0.258 278 M C 2.064 178.487 176.300 0.205 0.000 1.069 278 M CA 1.856 57.308 55.300 0.253 0.000 1.102 278 M CB -1.738 30.967 32.600 0.175 0.000 1.336 278 M HN 0.091 nan 8.290 nan 0.000 0.404 279 Q N -0.455 119.453 119.800 0.179 0.000 2.020 279 Q HA -0.131 3.675 4.340 -0.889 0.000 0.202 279 Q C 2.073 178.137 176.000 0.106 0.000 0.982 279 Q CA 2.618 58.494 55.803 0.122 0.000 0.838 279 Q CB -0.624 28.172 28.738 0.097 0.000 0.899 279 Q HN 0.564 nan 8.270 nan 0.000 0.423 280 T N -0.653 113.975 114.554 0.123 0.000 2.803 280 T HA -0.173 3.643 4.350 -0.889 0.000 0.269 280 T C 1.605 176.287 174.700 -0.031 0.000 1.052 280 T CA 1.395 63.493 62.100 -0.004 0.000 1.136 280 T CB -0.238 68.561 68.868 -0.114 0.000 0.864 280 T HN 0.272 nan 8.240 nan 0.000 0.467 281 L N 0.501 121.806 121.223 0.137 0.000 2.095 281 L HA 0.270 4.077 4.340 -0.889 0.000 0.204 281 L C 2.495 179.438 176.870 0.121 0.000 1.080 281 L CA 1.736 56.677 54.840 0.169 0.000 0.759 281 L CB -0.561 41.676 42.059 0.297 0.000 0.914 281 L HN 0.106 nan 8.230 nan 0.000 0.439 282 K N -0.008 120.460 120.400 0.113 0.000 2.211 282 K HA -0.158 3.629 4.320 -0.889 0.000 0.204 282 K C 0.628 177.264 176.600 0.061 0.000 1.047 282 K CA 1.404 57.743 56.287 0.087 0.000 0.935 282 K CB -0.129 32.416 32.500 0.076 0.000 0.728 282 K HN 0.486 nan 8.250 nan 0.000 0.452 283 E N 0.404 120.627 120.200 0.040 0.000 2.354 283 E HA -0.012 3.805 4.350 -0.889 0.000 0.260 283 E C 0.531 177.131 176.600 -0.001 0.000 1.405 283 E CA 0.106 56.514 56.400 0.014 0.000 1.728 283 E CB 0.328 30.026 29.700 -0.002 0.000 1.471 283 E HN 0.311 nan 8.360 nan 0.000 0.441 284 T N -5.314 109.256 114.554 0.027 0.000 3.029 284 T HA 0.218 4.034 4.350 -0.889 0.000 0.256 284 T C 1.530 176.271 174.700 0.068 0.000 0.914 284 T CA 0.194 62.308 62.100 0.023 0.000 0.880 284 T CB 0.569 69.447 68.868 0.017 0.000 1.246 284 T HN 0.213 nan 8.240 nan 0.000 0.523 285 G N 1.698 110.552 108.800 0.090 0.000 2.153 285 G HA2 -0.247 3.179 3.960 -0.889 0.000 0.252 285 G HA3 -0.247 3.179 3.960 -0.889 0.000 0.252 285 G C -0.095 174.900 174.900 0.158 0.000 0.994 285 G CA 0.121 45.278 45.100 0.095 0.000 0.698 285 G HN 0.805 nan 8.290 nan 0.000 0.521 286 F N 1.055 121.006 119.950 0.002 0.000 2.429 286 F HA 0.465 4.460 4.527 -0.888 0.000 0.348 286 F C 0.344 176.155 175.800 0.019 0.000 1.109 286 F CA -0.731 57.265 58.000 -0.007 0.000 1.232 286 F CB 0.846 39.824 39.000 -0.036 0.000 1.157 286 F HN 0.025 nan 8.300 nan 0.000 0.564 287 D N 7.359 127.471 120.400 -0.480 0.000 2.518 287 D HA 0.154 4.260 4.640 -0.889 0.000 0.230 287 D C 1.490 177.428 176.300 -0.603 0.000 1.138 287 D CA 0.104 53.874 54.000 -0.384 0.000 0.964 287 D CB 0.286 40.968 40.800 -0.197 0.000 1.011 287 D HN 0.618 nan 8.370 nan 0.000 0.517 288 I N 1.302 121.581 120.570 -0.486 0.000 2.091 288 I HA -0.356 3.280 4.170 -0.889 0.000 0.240 288 I C 2.619 178.675 176.117 -0.102 0.000 1.046 288 I CA 0.978 62.117 61.300 -0.268 0.000 1.306 288 I CB -0.162 37.831 38.000 -0.011 0.000 1.018 288 I HN 0.229 nan 8.210 nan 0.000 0.404 289 R N 1.187 121.647 120.500 -0.067 0.000 2.103 289 R HA -0.172 3.635 4.340 -0.889 0.000 0.242 289 R C 2.194 178.477 176.300 -0.029 0.000 1.142 289 R CA 2.114 58.200 56.100 -0.023 0.000 0.960 289 R CB -0.909 29.379 30.300 -0.019 0.000 0.858 289 R HN 0.478 nan 8.270 nan 0.000 0.439 290 A N -0.823 121.958 122.820 -0.065 0.000 1.897 290 A HA -0.174 3.612 4.320 -0.889 0.000 0.215 290 A C 2.140 179.720 177.584 -0.006 0.000 1.181 290 A CA 1.184 53.194 52.037 -0.044 0.000 0.620 290 A CB -0.849 18.118 19.000 -0.054 0.000 0.821 290 A HN 0.457 nan 8.150 nan 0.000 0.443 291 Y N 0.552 120.743 120.300 -0.182 0.000 2.207 291 Y HA -0.198 3.818 4.550 -0.891 0.000 0.287 291 Y C 2.532 178.446 175.900 0.023 0.000 1.156 291 Y CA 1.885 59.947 58.100 -0.062 0.000 1.182 291 Y CB -0.200 38.200 38.460 -0.100 0.000 0.979 291 Y HN 0.207 nan 8.280 nan 0.000 0.521 292 R N -0.002 120.550 120.500 0.088 0.000 2.061 292 R HA -0.164 3.643 4.340 -0.889 0.000 0.230 292 R C 1.967 178.194 176.300 -0.123 0.000 1.140 292 R CA 1.690 57.796 56.100 0.010 0.000 0.940 292 R CB -0.627 29.721 30.300 0.079 0.000 0.839 292 R HN 0.401 nan 8.270 nan 0.000 0.429 293 D N 0.422 120.777 120.400 -0.075 0.000 2.182 293 D HA -0.153 3.954 4.640 -0.889 0.000 0.201 293 D C 1.721 177.946 176.300 -0.126 0.000 0.986 293 D CA 1.264 55.211 54.000 -0.088 0.000 0.847 293 D CB -0.019 40.748 40.800 -0.054 0.000 0.942 293 D HN 0.244 nan 8.370 nan 0.000 0.467 294 A N 1.257 123.996 122.820 -0.134 0.000 1.927 294 A HA -0.194 3.592 4.320 -0.889 0.000 0.220 294 A C 2.331 179.777 177.584 -0.228 0.000 1.185 294 A CA 2.568 54.514 52.037 -0.153 0.000 0.639 294 A CB -0.580 18.331 19.000 -0.150 0.000 0.820 294 A HN 0.294 nan 8.150 nan 0.000 0.451 295 A N -0.676 121.924 122.820 -0.366 0.000 1.855 295 A HA -0.029 3.757 4.320 -0.889 0.000 0.213 295 A C 1.764 179.151 177.584 -0.328 0.000 1.195 295 A CA 1.637 53.391 52.037 -0.471 0.000 0.610 295 A CB -0.694 17.708 19.000 -0.996 0.000 0.837 295 A HN 0.411 nan 8.150 nan 0.000 0.444 296 D N 0.202 120.436 120.400 -0.276 0.000 2.191 296 D HA -0.269 3.838 4.640 -0.889 0.000 0.190 296 D C 2.387 178.606 176.300 -0.135 0.000 1.007 296 D CA 2.139 56.035 54.000 -0.174 0.000 0.865 296 D CB -0.274 40.454 40.800 -0.120 0.000 0.929 296 D HN 0.793 nan 8.370 nan 0.000 0.447 297 Q N 0.106 119.831 119.800 -0.124 0.000 2.016 297 Q HA -0.161 3.645 4.340 -0.889 0.000 0.200 297 Q C 2.195 178.139 176.000 -0.094 0.000 0.978 297 Q CA 1.168 56.915 55.803 -0.092 0.000 0.833 297 Q CB -0.510 28.181 28.738 -0.077 0.000 0.895 297 Q HN 0.200 nan 8.270 nan 0.000 0.427 298 R N 0.771 121.202 120.500 -0.115 0.000 2.316 298 R HA -0.135 3.671 4.340 -0.889 0.000 0.232 298 R C 1.105 177.349 176.300 -0.095 0.000 1.137 298 R CA 1.169 57.207 56.100 -0.102 0.000 1.012 298 R CB 0.013 30.241 30.300 -0.121 0.000 0.859 298 R HN 0.432 nan 8.270 nan 0.000 0.474 299 A N -0.513 122.246 122.820 -0.102 0.000 1.780 299 A HA 0.217 4.003 4.320 -0.889 0.000 0.178 299 A C -0.117 177.426 177.584 -0.069 0.000 2.054 299 A CA 0.335 52.321 52.037 -0.084 0.000 1.289 299 A CB -0.211 18.732 19.000 -0.095 0.000 0.942 299 A HN 0.421 nan 8.150 nan 0.000 0.659 300 D N 0.000 120.356 120.400 -0.074 0.000 6.856 300 D HA 0.000 4.106 4.640 -0.889 0.000 0.175 300 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 300 D CB 0.000 40.767 40.800 -0.054 0.000 0.688 300 D HN 0.000 nan 8.370 nan 0.000 0.683