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 2qzr_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LSXXXXXSEE GVTFKXXXXX XXXMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPTRSGRN GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YF 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.307 176.300 0.011 0.000 0.893 11 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 11 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 12 P HA 0.156 nan 4.420 nan 0.000 0.274 12 P C 0.031 177.371 177.300 0.066 0.000 1.237 12 P CA -0.557 62.565 63.100 0.037 0.000 0.793 12 P CB 0.775 32.492 31.700 0.028 0.000 0.977 13 R N 0.875 121.439 120.500 0.107 0.000 2.062 13 R HA 0.008 4.402 4.340 0.090 0.000 0.231 13 R C -0.376 176.087 176.300 0.272 0.000 1.136 13 R CA 1.235 57.433 56.100 0.162 0.000 0.948 13 R CB -0.122 30.278 30.300 0.167 0.000 0.845 13 R HN 0.476 nan 8.270 nan 0.000 0.430 14 F N 0.167 120.170 119.950 0.089 0.000 2.839 14 F HA 0.294 4.874 4.527 0.089 0.000 0.344 14 F C -1.586 174.284 175.800 0.116 0.000 1.242 14 F CA -0.530 57.536 58.000 0.111 0.000 1.091 14 F CB 1.951 41.033 39.000 0.137 0.000 1.374 14 F HN -0.098 nan 8.300 nan 0.000 0.553 15 S N 6.871 122.411 115.700 -0.268 0.000 2.776 15 S HA 0.501 5.025 4.470 0.090 0.000 0.284 15 S C -1.768 172.731 174.600 -0.168 0.000 1.160 15 S CA -0.362 57.771 58.200 -0.112 0.000 1.051 15 S CB 0.430 63.613 63.200 -0.029 0.000 1.037 15 S HN 0.495 nan 8.310 nan 0.000 0.485 16 F N 4.760 124.558 119.950 -0.253 0.000 2.405 16 F HA 0.703 5.284 4.527 0.089 0.000 0.355 16 F C -0.000 175.746 175.800 -0.090 0.000 1.121 16 F CA -0.595 57.293 58.000 -0.186 0.000 1.112 16 F CB 1.350 40.307 39.000 -0.071 0.000 1.126 16 F HN 0.474 nan 8.300 nan 0.000 0.481 17 S N 7.089 122.475 115.700 -0.522 0.000 2.561 17 S HA 0.612 5.136 4.470 0.090 0.000 0.303 17 S C -0.646 173.553 174.600 -0.670 0.000 1.110 17 S CA -0.682 57.203 58.200 -0.526 0.000 1.034 17 S CB 0.541 63.597 63.200 -0.240 0.000 1.010 17 S HN 0.524 nan 8.310 nan 0.000 0.482 18 I N 4.606 124.784 120.570 -0.654 0.000 2.312 18 I HA 0.299 4.523 4.170 0.090 0.000 0.291 18 I C 1.146 177.124 176.117 -0.232 0.000 1.031 18 I CA -0.391 60.645 61.300 -0.440 0.000 1.293 18 I CB 1.358 39.139 38.000 -0.365 0.000 1.403 18 I HN 0.817 nan 8.210 nan 0.000 0.484 19 A N 5.463 128.184 122.820 -0.163 0.000 2.044 19 A HA 0.637 5.011 4.320 0.090 0.000 0.213 19 A C 0.939 178.474 177.584 -0.083 0.000 1.169 19 A CA 0.758 52.729 52.037 -0.111 0.000 0.724 19 A CB 0.218 19.165 19.000 -0.088 0.000 0.840 19 A HN 0.748 nan 8.150 nan 0.000 0.463 20 A N -1.022 121.751 122.820 -0.079 0.000 2.612 20 A HA 0.755 5.129 4.320 0.090 0.000 0.293 20 A C -0.850 176.704 177.584 -0.050 0.000 1.075 20 A CA -0.774 51.230 52.037 -0.055 0.000 0.680 20 A CB 1.034 20.006 19.000 -0.046 0.000 1.279 20 A HN 0.277 nan 8.150 nan 0.000 0.411 21 R N 0.038 120.522 120.500 -0.028 0.000 2.740 21 R HA 0.710 5.104 4.340 0.090 0.000 0.273 21 R C -1.355 174.956 176.300 0.019 0.000 0.998 21 R CA -0.668 55.428 56.100 -0.008 0.000 0.900 21 R CB 2.555 32.854 30.300 -0.000 0.000 1.223 21 R HN 0.768 nan 8.270 nan 0.000 0.466 22 E N 1.006 121.235 120.200 0.047 0.000 2.361 22 E HA 0.325 4.729 4.350 0.090 0.000 0.270 22 E C -0.014 176.655 176.600 0.114 0.000 0.911 22 E CA 0.159 56.614 56.400 0.092 0.000 0.818 22 E CB 1.216 31.007 29.700 0.151 0.000 1.332 22 E HN 0.786 nan 8.360 nan 0.000 0.402 23 G N 4.561 113.411 108.800 0.082 0.000 2.591 23 G HA2 -0.405 3.609 3.960 0.090 0.000 0.298 23 G HA3 -0.405 3.609 3.960 0.090 0.000 0.298 23 G C 0.562 175.505 174.900 0.072 0.000 1.195 23 G CA 0.611 45.757 45.100 0.076 0.000 0.989 23 G HN 0.568 nan 8.290 nan 0.000 0.551 24 K N 1.435 121.883 120.400 0.080 0.000 2.393 24 K HA 0.563 4.937 4.320 0.090 0.000 0.193 24 K C 1.276 177.926 176.600 0.084 0.000 1.026 24 K CA 0.564 56.897 56.287 0.075 0.000 1.064 24 K CB 0.397 32.934 32.500 0.063 0.000 0.833 24 K HN 0.790 nan 8.250 nan 0.000 0.521 25 A N 1.880 124.753 122.820 0.088 0.000 2.440 25 A HA 0.339 4.713 4.320 0.090 0.000 0.251 25 A C -0.347 177.231 177.584 -0.009 0.000 1.089 25 A CA -0.117 51.934 52.037 0.024 0.000 0.779 25 A CB 0.252 19.221 19.000 -0.053 0.000 1.022 25 A HN 0.149 nan 8.150 nan 0.000 0.492 26 R N 0.331 120.817 120.500 -0.023 0.000 2.807 26 R HA 0.788 5.182 4.340 0.090 0.000 0.276 26 R C -0.442 175.832 176.300 -0.043 0.000 0.979 26 R CA -0.411 55.680 56.100 -0.015 0.000 0.928 26 R CB 2.017 32.343 30.300 0.042 0.000 1.191 26 R HN 0.662 nan 8.270 nan 0.000 0.471 27 T N -0.325 114.198 114.554 -0.052 0.000 2.909 27 T HA 0.826 5.229 4.350 0.090 0.000 0.299 27 T C -0.644 174.027 174.700 -0.050 0.000 1.073 27 T CA 0.077 62.149 62.100 -0.048 0.000 0.999 27 T CB 1.475 70.288 68.868 -0.090 0.000 1.098 27 T HN 0.759 nan 8.240 nan 0.000 0.477 28 G N 1.664 110.456 108.800 -0.013 0.000 2.393 28 G HA2 0.565 4.579 3.960 0.090 0.000 0.264 28 G HA3 0.565 4.579 3.960 0.090 0.000 0.264 28 G C -0.975 173.947 174.900 0.036 0.000 1.221 28 G CA 0.076 45.150 45.100 -0.043 0.000 0.912 28 G HN 1.177 nan 8.290 nan 0.000 0.483 29 T N -1.575 113.004 114.554 0.042 0.000 2.916 29 T HA 0.709 5.113 4.350 0.090 0.000 0.305 29 T C -1.004 173.777 174.700 0.135 0.000 1.119 29 T CA -0.535 61.600 62.100 0.059 0.000 1.008 29 T CB 1.953 70.814 68.868 -0.012 0.000 1.129 29 T HN 0.657 nan 8.240 nan 0.000 0.480 30 I N 1.795 122.402 120.570 0.061 0.000 2.355 30 I HA 0.330 4.554 4.170 0.090 0.000 0.288 30 I C 0.126 176.165 176.117 -0.131 0.000 0.999 30 I CA -0.705 60.545 61.300 -0.083 0.000 1.163 30 I CB 1.568 39.438 38.000 -0.217 0.000 1.316 30 I HN 0.638 nan 8.210 nan 0.000 0.454 31 E N 7.651 127.753 120.200 -0.162 0.000 2.194 31 E HA 0.525 4.929 4.350 0.090 0.000 0.284 31 E C -0.720 175.812 176.600 -0.113 0.000 1.035 31 E CA -0.251 56.086 56.400 -0.106 0.000 0.836 31 E CB 1.472 31.131 29.700 -0.070 0.000 1.070 31 E HN 0.485 nan 8.360 nan 0.000 0.401 32 M N 1.817 121.392 119.600 -0.042 0.000 2.658 32 M HA 0.261 4.794 4.480 0.090 0.000 0.295 32 M C 0.766 177.076 176.300 0.018 0.000 1.248 32 M CA -0.792 54.523 55.300 0.026 0.000 0.843 32 M CB 1.944 34.585 32.600 0.069 0.000 1.749 32 M HN 0.260 nan 8.290 nan 0.000 0.464 33 K N 0.238 120.658 120.400 0.033 0.000 2.103 33 K HA -0.067 4.307 4.320 0.090 0.000 0.207 33 K C 1.374 177.957 176.600 -0.029 0.000 1.048 33 K CA 1.550 57.839 56.287 0.004 0.000 0.930 33 K CB 0.110 32.616 32.500 0.009 0.000 0.716 33 K HN 0.407 nan 8.250 nan 0.000 0.444 34 R N -0.307 120.173 120.500 -0.034 0.000 2.334 34 R HA 0.135 4.528 4.340 0.090 0.000 0.220 34 R C 0.143 176.405 176.300 -0.064 0.000 0.917 34 R CA 0.241 56.295 56.100 -0.077 0.000 1.073 34 R CB 0.983 31.212 30.300 -0.118 0.000 1.056 34 R HN 0.235 nan 8.270 nan 0.000 0.506 35 G N -0.445 108.333 108.800 -0.036 0.000 2.361 35 G HA2 -0.007 4.007 3.960 0.090 0.000 0.305 35 G HA3 -0.007 4.007 3.960 0.090 0.000 0.305 35 G C -1.459 173.430 174.900 -0.020 0.000 1.367 35 G CA -1.038 44.039 45.100 -0.039 0.000 0.951 35 G HN -0.087 nan 8.290 nan 0.000 0.615 36 V N 0.354 120.255 119.914 -0.021 0.000 2.481 36 V HA 0.602 4.776 4.120 0.090 0.000 0.286 36 V C 0.345 176.443 176.094 0.006 0.000 1.042 36 V CA -0.434 61.857 62.300 -0.015 0.000 0.928 36 V CB 1.406 33.217 31.823 -0.019 0.000 0.986 36 V HN 0.590 nan 8.190 nan 0.000 0.462 37 I N 4.902 125.478 120.570 0.009 0.000 2.354 37 I HA 0.444 4.668 4.170 0.090 0.000 0.286 37 I C 0.312 176.449 176.117 0.034 0.000 1.007 37 I CA -0.363 60.954 61.300 0.028 0.000 1.167 37 I CB 1.022 39.033 38.000 0.019 0.000 1.320 37 I HN 0.495 nan 8.210 nan 0.000 0.458 38 R N 4.013 124.537 120.500 0.040 0.000 2.298 38 R HA 0.401 4.795 4.340 0.090 0.000 0.310 38 R C 0.028 176.361 176.300 0.055 0.000 1.068 38 R CA -0.282 55.841 56.100 0.038 0.000 0.957 38 R CB 0.881 31.195 30.300 0.025 0.000 1.003 38 R HN 0.642 nan 8.270 nan 0.000 0.454 39 T N 0.578 115.173 114.554 0.068 0.000 2.888 39 T HA 0.462 4.866 4.350 0.090 0.000 0.284 39 T C -2.592 172.136 174.700 0.047 0.000 1.017 39 T CA -2.868 59.282 62.100 0.084 0.000 1.022 39 T CB 2.059 71.009 68.868 0.137 0.000 1.013 39 T HN 0.198 nan 8.240 nan 0.000 0.465 40 P HA 0.411 nan 4.420 nan 0.000 0.267 40 P C -1.013 176.381 177.300 0.157 0.000 1.205 40 P CA -0.198 62.975 63.100 0.123 0.000 0.765 40 P CB 0.360 32.154 31.700 0.158 0.000 0.828 41 A N 3.834 126.777 122.820 0.204 0.000 2.330 41 A HA 0.618 4.992 4.320 0.090 0.000 0.327 41 A C -1.269 176.511 177.584 0.327 0.000 1.155 41 A CA -0.513 51.637 52.037 0.188 0.000 0.803 41 A CB 0.329 19.379 19.000 0.082 0.000 1.208 41 A HN 0.468 nan 8.150 nan 0.000 0.477 42 F N 3.239 123.280 119.950 0.152 0.000 2.404 42 F HA 0.609 5.187 4.527 0.085 0.000 0.354 42 F C -0.106 175.741 175.800 0.079 0.000 1.122 42 F CA -0.939 57.158 58.000 0.163 0.000 1.080 42 F CB 1.197 40.286 39.000 0.148 0.000 1.131 42 F HN 0.502 nan 8.300 nan 0.000 0.471 43 M N 8.767 127.897 119.600 -0.782 0.000 2.063 43 M HA 0.334 4.868 4.480 0.090 0.000 0.348 43 M C -2.432 173.279 176.300 -0.981 0.000 1.180 43 M CA -1.853 53.051 55.300 -0.660 0.000 1.059 43 M CB 0.749 33.084 32.600 -0.441 0.000 1.544 43 M HN 0.320 nan 8.290 nan 0.000 0.447 44 P HA 0.023 nan 4.420 nan 0.000 0.265 44 P C -0.625 176.464 177.300 -0.351 0.000 1.187 44 P CA -0.136 62.764 63.100 -0.334 0.000 0.766 44 P CB 0.477 32.076 31.700 -0.168 0.000 0.820 45 V N 3.174 122.942 119.914 -0.243 0.000 2.439 45 V HA 0.505 4.679 4.120 0.090 0.000 0.282 45 V C 1.155 177.132 176.094 -0.195 0.000 1.039 45 V CA 0.113 62.286 62.300 -0.213 0.000 0.913 45 V CB 1.148 32.883 31.823 -0.147 0.000 0.983 45 V HN 0.754 nan 8.190 nan 0.000 0.460 46 G N 1.718 110.387 108.800 -0.218 0.000 4.487 46 G HA2 0.252 4.266 3.960 0.090 0.000 0.339 46 G HA3 0.252 4.266 3.960 0.090 0.000 0.339 46 G C 0.710 175.519 174.900 -0.152 0.000 1.482 46 G CA 0.268 45.253 45.100 -0.192 0.000 1.069 46 G HN 0.681 nan 8.290 nan 0.000 0.515 47 T N 1.221 115.684 114.554 -0.152 0.000 2.746 47 T HA -0.027 4.377 4.350 0.090 0.000 0.267 47 T C 1.923 176.559 174.700 -0.106 0.000 1.039 47 T CA 1.978 63.953 62.100 -0.209 0.000 1.142 47 T CB -0.012 68.677 68.868 -0.297 0.000 0.866 47 T HN 0.494 nan 8.240 nan 0.000 0.444 48 A N -0.271 122.534 122.820 -0.026 0.000 3.264 48 A HA 0.738 5.112 4.320 0.090 0.000 0.299 48 A C 0.999 178.619 177.584 0.059 0.000 1.272 48 A CA 0.512 52.583 52.037 0.057 0.000 1.030 48 A CB -0.908 18.143 19.000 0.085 0.000 1.102 48 A HN 1.146 nan 8.150 nan 0.000 0.615 49 A N -0.698 122.145 122.820 0.039 0.000 2.832 49 A HA -0.099 4.275 4.320 0.090 0.000 0.280 49 A C 0.631 178.199 177.584 -0.026 0.000 1.464 49 A CA 1.532 53.600 52.037 0.052 0.000 0.804 49 A CB -2.222 16.921 19.000 0.238 0.000 1.020 49 A HN 2.036 nan 8.150 nan 0.000 0.563 50 T N -1.497 113.024 114.554 -0.056 0.000 3.097 50 T HA 0.488 4.892 4.350 0.090 0.000 0.332 50 T C -0.562 174.077 174.700 -0.101 0.000 1.269 50 T CA 0.246 62.299 62.100 -0.078 0.000 1.076 50 T CB 1.378 70.212 68.868 -0.056 0.000 1.209 50 T HN 1.148 nan 8.240 nan 0.000 0.474 51 V N 6.062 125.901 119.914 -0.125 0.000 2.415 51 V HA 0.280 4.454 4.120 0.090 0.000 0.267 51 V C 0.913 176.967 176.094 -0.068 0.000 1.042 51 V CA -0.399 61.829 62.300 -0.120 0.000 1.000 51 V CB 0.080 31.813 31.823 -0.149 0.000 1.015 51 V HN 0.787 nan 8.190 nan 0.000 0.478 52 K N 4.302 124.669 120.400 -0.055 0.000 2.491 52 K HA 0.231 4.605 4.320 0.090 0.000 0.279 52 K C 1.147 177.731 176.600 -0.026 0.000 1.026 52 K CA 0.820 57.087 56.287 -0.034 0.000 1.070 52 K CB 0.197 32.682 32.500 -0.026 0.000 0.887 52 K HN 1.081 nan 8.250 nan 0.000 0.481 53 A N 2.480 125.287 122.820 -0.022 0.000 3.021 53 A HA -0.188 4.186 4.320 0.090 0.000 0.257 53 A C -0.181 177.399 177.584 -0.007 0.000 1.277 53 A CA 0.765 52.791 52.037 -0.018 0.000 1.012 53 A CB -2.033 16.954 19.000 -0.022 0.000 1.147 53 A HN 0.566 nan 8.150 nan 0.000 0.861 54 L N -0.534 120.686 121.223 -0.005 0.000 2.386 54 L HA 0.448 4.842 4.340 0.090 0.000 0.271 54 L C 0.438 177.319 176.870 0.019 0.000 0.993 54 L CA -0.896 53.953 54.840 0.014 0.000 0.819 54 L CB 1.828 43.898 42.059 0.020 0.000 1.294 54 L HN 0.242 nan 8.230 nan 0.000 0.414 55 K N 2.852 123.276 120.400 0.040 0.000 2.355 55 K HA 0.091 4.465 4.320 0.090 0.000 0.270 55 K C -1.592 175.070 176.600 0.102 0.000 1.003 55 K CA -1.335 54.986 56.287 0.057 0.000 0.957 55 K CB 0.807 33.343 32.500 0.061 0.000 0.939 55 K HN 0.252 nan 8.250 nan 0.000 0.482 56 P HA -0.291 nan 4.420 nan 0.000 0.216 56 P C 0.922 178.412 177.300 0.316 0.000 1.154 56 P CA 1.488 64.776 63.100 0.314 0.000 0.865 56 P CB 0.081 32.004 31.700 0.371 0.000 0.789 57 E N -1.046 119.262 120.200 0.180 0.000 2.085 57 E HA -0.165 4.238 4.350 0.090 0.000 0.194 57 E C 1.424 178.109 176.600 0.143 0.000 0.994 57 E CA 1.725 58.204 56.400 0.131 0.000 0.801 57 E CB -1.616 28.133 29.700 0.082 0.000 0.743 57 E HN 0.156 nan 8.360 nan 0.000 0.453 58 T N 1.340 115.975 114.554 0.134 0.000 2.746 58 T HA -0.088 4.316 4.350 0.090 0.000 0.267 58 T C 2.135 176.923 174.700 0.148 0.000 1.039 58 T CA 1.368 63.544 62.100 0.126 0.000 1.142 58 T CB -0.265 68.665 68.868 0.104 0.000 0.866 58 T HN 0.043 nan 8.240 nan 0.000 0.444 59 V N 1.839 121.856 119.914 0.171 0.000 2.287 59 V HA -0.192 3.982 4.120 0.090 0.000 0.248 59 V C 2.680 178.942 176.094 0.279 0.000 1.053 59 V CA 1.758 64.166 62.300 0.180 0.000 1.027 59 V CB -0.598 31.292 31.823 0.112 0.000 0.646 59 V HN 0.261 nan 8.190 nan 0.000 0.447 60 R N 1.217 121.939 120.500 0.370 0.000 2.081 60 R HA -0.066 4.327 4.340 0.090 0.000 0.235 60 R C 2.118 178.517 176.300 0.165 0.000 1.131 60 R CA 1.950 58.216 56.100 0.276 0.000 0.960 60 R CB -1.085 29.293 30.300 0.129 0.000 0.856 60 R HN 0.438 nan 8.270 nan 0.000 0.436 61 A N -0.455 122.450 122.820 0.141 0.000 2.019 61 A HA -0.127 4.247 4.320 0.090 0.000 0.219 61 A C 2.052 179.711 177.584 0.125 0.000 1.164 61 A CA 1.905 54.011 52.037 0.115 0.000 0.644 61 A CB -1.093 17.973 19.000 0.110 0.000 0.805 61 A HN 0.633 nan 8.150 nan 0.000 0.449 62 T N -4.180 110.459 114.554 0.141 0.000 3.007 62 T HA 0.310 4.714 4.350 0.090 0.000 0.270 62 T C 1.441 176.221 174.700 0.134 0.000 1.107 62 T CA 1.376 63.558 62.100 0.137 0.000 1.118 62 T CB -0.132 68.816 68.868 0.134 0.000 0.889 62 T HN 1.649 nan 8.240 nan 0.000 0.506 63 G N 0.724 109.608 108.800 0.140 0.000 2.175 63 G HA2 0.104 4.118 3.960 0.090 0.000 0.182 63 G HA3 0.104 4.118 3.960 0.090 0.000 0.182 63 G C 0.211 175.205 174.900 0.157 0.000 1.003 63 G CA -0.190 44.987 45.100 0.128 0.000 0.666 63 G HN 1.070 nan 8.290 nan 0.000 0.506 64 A N 0.227 123.171 122.820 0.207 0.000 2.477 64 A HA 0.550 4.924 4.320 0.090 0.000 0.246 64 A C 1.033 178.806 177.584 0.315 0.000 1.078 64 A CA 0.920 53.100 52.037 0.238 0.000 0.770 64 A CB 0.343 19.463 19.000 0.201 0.000 1.011 64 A HN 0.143 nan 8.150 nan 0.000 0.494 65 D N 0.324 120.871 120.400 0.246 0.000 2.355 65 D HA 0.207 4.901 4.640 0.090 0.000 0.206 65 D C 0.223 176.722 176.300 0.331 0.000 1.010 65 D CA 0.921 55.051 54.000 0.216 0.000 0.875 65 D CB 0.424 41.294 40.800 0.117 0.000 0.966 65 D HN 0.568 nan 8.370 nan 0.000 0.512 66 I N 0.426 121.188 120.570 0.320 0.000 2.842 66 I HA 0.289 4.513 4.170 0.090 0.000 0.297 66 I C -1.715 174.382 176.117 -0.033 0.000 1.380 66 I CA -0.968 60.489 61.300 0.262 0.000 1.018 66 I CB 2.189 40.243 38.000 0.091 0.000 1.311 66 I HN -0.221 nan 8.210 nan 0.000 0.439 67 I N 4.038 124.470 120.570 -0.230 0.000 2.957 67 I HA 0.619 4.843 4.170 0.090 0.000 0.310 67 I C -1.672 174.241 176.117 -0.339 0.000 1.063 67 I CA -0.966 60.040 61.300 -0.490 0.000 1.033 67 I CB 2.035 39.472 38.000 -0.939 0.000 1.230 67 I HN 0.623 nan 8.210 nan 0.000 0.447 68 L N 2.818 123.847 121.223 -0.323 0.000 2.317 68 L HA 0.912 5.305 4.340 0.090 0.000 0.281 68 L C -0.079 176.672 176.870 -0.199 0.000 1.024 68 L CA 0.118 54.819 54.840 -0.232 0.000 0.810 68 L CB 1.429 43.367 42.059 -0.202 0.000 1.240 68 L HN 0.915 nan 8.230 nan 0.000 0.427 69 G N 2.845 111.561 108.800 -0.140 0.000 2.533 69 G HA2 0.432 4.446 3.960 0.090 0.000 0.304 69 G HA3 0.432 4.446 3.960 0.090 0.000 0.304 69 G C -1.537 173.337 174.900 -0.043 0.000 1.263 69 G CA -0.802 44.236 45.100 -0.103 0.000 0.964 69 G HN 0.624 nan 8.290 nan 0.000 0.479 70 N N 0.354 119.046 118.700 -0.014 0.000 2.392 70 N HA 0.184 4.978 4.740 0.090 0.000 0.283 70 N C 1.233 176.821 175.510 0.130 0.000 1.003 70 N CA -0.204 52.890 53.050 0.073 0.000 0.892 70 N CB 2.192 40.736 38.487 0.095 0.000 1.193 70 N HN 0.633 nan 8.380 nan 0.000 0.487 71 T N -0.225 114.417 114.554 0.146 0.000 2.867 71 T HA -0.216 4.187 4.350 0.090 0.000 0.268 71 T C 1.694 176.501 174.700 0.177 0.000 1.057 71 T CA 1.042 63.224 62.100 0.137 0.000 1.136 71 T CB -0.408 68.542 68.868 0.136 0.000 0.874 71 T HN 0.546 nan 8.240 nan 0.000 0.466 72 Y N 1.466 121.843 120.300 0.128 0.000 2.128 72 Y HA -0.179 4.425 4.550 0.089 0.000 0.284 72 Y C 2.527 178.504 175.900 0.129 0.000 1.154 72 Y CA 1.944 60.106 58.100 0.103 0.000 1.149 72 Y CB -0.676 37.823 38.460 0.065 0.000 0.976 72 Y HN 0.453 nan 8.280 nan 0.000 0.505 73 H N -0.647 118.436 119.070 0.022 0.000 2.357 73 H HA -0.089 4.521 4.556 0.091 0.000 0.301 73 H C 2.235 177.509 175.328 -0.090 0.000 1.082 73 H CA 1.609 57.614 56.048 -0.073 0.000 1.342 73 H CB -0.057 29.738 29.762 0.054 0.000 1.389 73 H HN 0.353 nan 8.280 nan 0.000 0.511 74 L N 0.995 122.275 121.223 0.095 0.000 2.240 74 L HA -0.114 4.280 4.340 0.090 0.000 0.211 74 L C 2.757 179.610 176.870 -0.029 0.000 1.106 74 L CA 0.466 55.323 54.840 0.029 0.000 0.793 74 L CB -0.281 41.794 42.059 0.026 0.000 0.927 74 L HN 0.333 nan 8.230 nan 0.000 0.446 75 M N -1.197 118.385 119.600 -0.030 0.000 2.374 75 M HA -0.130 4.404 4.480 0.090 0.000 0.264 75 M C 1.667 177.925 176.300 -0.070 0.000 1.067 75 M CA 1.775 57.053 55.300 -0.037 0.000 1.103 75 M CB -0.235 32.374 32.600 0.015 0.000 1.402 75 M HN 0.163 nan 8.290 nan 0.000 0.444 76 L N 0.086 121.236 121.223 -0.121 0.000 2.269 76 L HA 0.234 4.628 4.340 0.090 0.000 0.200 76 L C 1.452 178.271 176.870 -0.085 0.000 1.069 76 L CA 0.140 54.903 54.840 -0.128 0.000 0.804 76 L CB -0.135 41.788 42.059 -0.227 0.000 0.987 76 L HN 0.340 nan 8.230 nan 0.000 0.468 77 R N 1.249 121.710 120.500 -0.064 0.000 2.510 77 R HA 0.250 4.644 4.340 0.090 0.000 0.294 77 R C -2.677 173.630 176.300 0.011 0.000 1.056 77 R CA -1.511 54.576 56.100 -0.022 0.000 0.918 77 R CB 1.797 32.095 30.300 -0.004 0.000 1.187 77 R HN -0.167 nan 8.270 nan 0.000 0.437 78 P HA 0.161 nan 4.420 nan 0.000 0.249 78 P C 0.186 177.431 177.300 -0.092 0.000 1.229 78 P CA 0.658 63.730 63.100 -0.046 0.000 0.788 78 P CB 0.421 32.073 31.700 -0.080 0.000 1.072 79 G N -0.305 108.435 108.800 -0.100 0.000 2.617 79 G HA2 0.072 4.085 3.960 0.090 0.000 0.686 79 G HA3 0.072 4.085 3.960 0.090 0.000 0.686 79 G C 0.575 175.401 174.900 -0.123 0.000 1.214 79 G CA -0.427 44.615 45.100 -0.098 0.000 0.796 79 G HN 0.179 nan 8.290 nan 0.000 0.654 80 A N 0.331 123.095 122.820 -0.093 0.000 1.874 80 A HA 0.189 4.562 4.320 0.090 0.000 0.214 80 A C 2.075 179.595 177.584 -0.107 0.000 1.189 80 A CA 2.108 54.090 52.037 -0.092 0.000 0.615 80 A CB -0.362 18.604 19.000 -0.056 0.000 0.830 80 A HN 0.750 nan 8.150 nan 0.000 0.443 81 E N -0.246 119.899 120.200 -0.092 0.000 2.085 81 E HA -0.228 4.176 4.350 0.090 0.000 0.194 81 E C 2.210 178.745 176.600 -0.108 0.000 0.994 81 E CA 1.425 57.771 56.400 -0.091 0.000 0.801 81 E CB -0.308 29.348 29.700 -0.073 0.000 0.743 81 E HN 0.675 nan 8.360 nan 0.000 0.453 82 R N 0.852 121.278 120.500 -0.122 0.000 2.075 82 R HA -0.075 4.319 4.340 0.090 0.000 0.232 82 R C 2.461 178.633 176.300 -0.213 0.000 1.126 82 R CA 1.026 57.041 56.100 -0.142 0.000 0.963 82 R CB -0.304 29.912 30.300 -0.140 0.000 0.858 82 R HN 0.098 nan 8.270 nan 0.000 0.435 83 I N 1.073 121.472 120.570 -0.286 0.000 2.208 83 I HA -0.273 3.951 4.170 0.090 0.000 0.245 83 I C 2.543 178.537 176.117 -0.205 0.000 1.097 83 I CA 1.355 62.425 61.300 -0.383 0.000 1.363 83 I CB -0.453 37.321 38.000 -0.377 0.000 1.051 83 I HN 0.402 nan 8.210 nan 0.000 0.413 84 A N 0.625 123.356 122.820 -0.149 0.000 1.883 84 A HA -0.287 4.087 4.320 0.090 0.000 0.217 84 A C 2.384 179.917 177.584 -0.086 0.000 1.186 84 A CA 2.012 53.982 52.037 -0.111 0.000 0.624 84 A CB -0.585 18.342 19.000 -0.122 0.000 0.822 84 A HN 0.368 nan 8.150 nan 0.000 0.444 85 K N -0.287 120.061 120.400 -0.088 0.000 2.209 85 K HA -0.022 4.352 4.320 0.090 0.000 0.204 85 K C 1.354 177.929 176.600 -0.041 0.000 1.048 85 K CA 1.117 57.368 56.287 -0.060 0.000 0.940 85 K CB -0.256 32.209 32.500 -0.058 0.000 0.729 85 K HN 0.506 nan 8.250 nan 0.000 0.451 86 L N -0.278 120.909 121.223 -0.059 0.000 2.599 86 L HA 0.111 4.505 4.340 0.090 0.000 0.230 86 L C 1.032 177.923 176.870 0.036 0.000 1.141 86 L CA 0.544 55.380 54.840 -0.007 0.000 0.877 86 L CB 0.222 42.259 42.059 -0.037 0.000 1.009 86 L HN 0.582 nan 8.230 nan 0.000 0.447 87 G N -0.633 108.172 108.800 0.008 0.000 2.163 87 G HA2 -0.027 3.987 3.960 0.090 0.000 0.213 87 G HA3 -0.027 3.987 3.960 0.090 0.000 0.213 87 G C 0.512 175.445 174.900 0.054 0.000 0.991 87 G CA -0.228 44.892 45.100 0.034 0.000 0.653 87 G HN 0.812 nan 8.290 nan 0.000 0.518 88 G N -1.813 107.005 108.800 0.030 0.000 2.612 88 G HA2 0.212 4.226 3.960 0.090 0.000 0.686 88 G HA3 0.212 4.226 3.960 0.090 0.000 0.686 88 G C 0.411 175.376 174.900 0.108 0.000 1.274 88 G CA -0.021 45.114 45.100 0.058 0.000 0.849 88 G HN 1.494 nan 8.290 nan 0.000 0.595 89 L N 0.316 121.591 121.223 0.087 0.000 2.046 89 L HA 0.084 4.478 4.340 0.090 0.000 0.208 89 L C 2.535 179.487 176.870 0.136 0.000 1.077 89 L CA 3.111 58.009 54.840 0.097 0.000 0.747 89 L CB -1.025 41.015 42.059 -0.031 0.000 0.896 89 L HN 0.760 nan 8.230 nan 0.000 0.432 90 H N -1.461 117.711 119.070 0.170 0.000 2.290 90 H HA -0.166 4.443 4.556 0.088 0.000 0.298 90 H C 2.552 177.976 175.328 0.160 0.000 1.087 90 H CA 2.216 58.373 56.048 0.182 0.000 1.291 90 H CB -0.495 29.343 29.762 0.126 0.000 1.369 90 H HN 0.478 nan 8.280 nan 0.000 0.492 91 S N -0.122 115.742 115.700 0.273 0.000 2.368 91 S HA -0.217 4.307 4.470 0.090 0.000 0.225 91 S C 2.106 176.827 174.600 0.202 0.000 1.030 91 S CA 1.242 59.556 58.200 0.190 0.000 0.999 91 S CB -0.547 62.743 63.200 0.151 0.000 0.844 91 S HN 0.386 nan 8.310 nan 0.000 0.459 92 F N 3.060 123.048 119.950 0.063 0.000 2.095 92 F HA -0.004 4.582 4.527 0.098 0.000 0.298 92 F C 2.170 177.997 175.800 0.044 0.000 1.104 92 F CA 2.103 60.126 58.000 0.040 0.000 1.232 92 F CB -0.460 38.553 39.000 0.022 0.000 0.987 92 F HN 0.431 nan 8.300 nan 0.000 0.475 93 M N -1.534 118.084 119.600 0.031 0.000 2.428 93 M HA 0.441 4.975 4.480 0.090 0.000 0.239 93 M C 1.238 177.559 176.300 0.034 0.000 1.121 93 M CA 0.874 56.128 55.300 -0.076 0.000 1.019 93 M CB 0.162 32.760 32.600 -0.004 0.000 1.485 93 M HN 0.191 nan 8.290 nan 0.000 0.484 94 G N 1.394 110.253 108.800 0.097 0.000 2.160 94 G HA2 -0.242 3.772 3.960 0.090 0.000 0.244 94 G HA3 -0.242 3.772 3.960 0.090 0.000 0.244 94 G C -0.761 174.266 174.900 0.211 0.000 1.022 94 G CA 0.184 45.352 45.100 0.113 0.000 0.741 94 G HN 0.763 nan 8.290 nan 0.000 0.508 95 W N 1.782 123.109 121.300 0.044 0.000 2.411 95 W HA 0.519 5.223 4.660 0.072 0.000 0.317 95 W C -0.030 176.590 176.519 0.168 0.000 1.030 95 W CA -0.186 57.197 57.345 0.065 0.000 1.239 95 W CB 1.284 30.756 29.460 0.020 0.000 1.304 95 W HN 0.266 nan 8.180 nan 0.000 0.437 96 D N 3.540 123.777 120.400 -0.273 0.000 2.368 96 D HA 0.114 4.808 4.640 0.090 0.000 0.218 96 D C 0.364 176.507 176.300 -0.261 0.000 1.112 96 D CA 0.040 53.952 54.000 -0.146 0.000 0.834 96 D CB 0.330 41.038 40.800 -0.154 0.000 0.953 96 D HN 0.183 nan 8.370 nan 0.000 0.505 97 R N 0.179 120.338 120.500 -0.568 0.000 2.606 97 R HA 0.486 4.880 4.340 0.090 0.000 0.249 97 R C -2.458 173.992 176.300 0.250 0.000 1.127 97 R CA -2.150 53.777 56.100 -0.288 0.000 1.133 97 R CB 0.288 30.231 30.300 -0.595 0.000 1.243 97 R HN -0.067 nan 8.270 nan 0.000 0.558 98 P HA -0.047 nan 4.420 nan 0.000 0.263 98 P C -0.852 176.722 177.300 0.457 0.000 1.175 98 P CA 0.947 64.244 63.100 0.328 0.000 0.761 98 P CB 0.326 32.132 31.700 0.177 0.000 0.794 99 I N 3.105 123.889 120.570 0.358 0.000 2.465 99 I HA 0.340 4.564 4.170 0.090 0.000 0.291 99 I C -0.002 176.121 176.117 0.009 0.000 1.014 99 I CA -0.966 60.392 61.300 0.097 0.000 1.093 99 I CB 1.805 39.753 38.000 -0.087 0.000 1.267 99 I HN 0.160 nan 8.210 nan 0.000 0.431 100 L N 6.476 127.643 121.223 -0.094 0.000 2.265 100 L HA 0.443 4.837 4.340 0.090 0.000 0.288 100 L C 0.153 176.959 176.870 -0.107 0.000 1.058 100 L CA -0.060 54.686 54.840 -0.156 0.000 0.809 100 L CB 0.986 42.871 42.059 -0.291 0.000 1.179 100 L HN 0.706 nan 8.230 nan 0.000 0.429 101 T N 0.119 114.640 114.554 -0.055 0.000 2.749 101 T HA 0.275 4.679 4.350 0.090 0.000 0.287 101 T C -0.124 174.592 174.700 0.027 0.000 0.970 101 T CA -0.929 61.165 62.100 -0.009 0.000 0.980 101 T CB 1.204 70.086 68.868 0.024 0.000 0.924 101 T HN 0.489 nan 8.240 nan 0.000 0.456 102 D N 1.800 122.228 120.400 0.046 0.000 2.378 102 D HA 0.047 4.741 4.640 0.090 0.000 0.238 102 D C 1.386 177.757 176.300 0.119 0.000 1.180 102 D CA 0.017 54.068 54.000 0.085 0.000 0.895 102 D CB 1.110 41.960 40.800 0.084 0.000 1.192 102 D HN 0.645 nan 8.370 nan 0.000 0.438 103 S N 1.067 116.851 115.700 0.141 0.000 2.528 103 S HA 0.236 4.759 4.470 0.090 0.000 0.219 103 S C 1.504 176.299 174.600 0.325 0.000 0.985 103 S CA 0.638 58.971 58.200 0.221 0.000 0.914 103 S CB 0.349 63.687 63.200 0.230 0.000 0.776 103 S HN 0.878 nan 8.310 nan 0.000 0.526 104 G N 0.253 109.198 108.800 0.241 0.000 2.218 104 G HA2 -0.182 3.832 3.960 0.090 0.000 0.216 104 G HA3 -0.182 3.832 3.960 0.090 0.000 0.216 104 G C 1.019 175.993 174.900 0.123 0.000 0.994 104 G CA 0.040 45.302 45.100 0.270 0.000 0.637 104 G HN 0.896 nan 8.290 nan 0.000 0.505 105 G N -0.031 108.739 108.800 -0.050 0.000 2.422 105 G HA2 -0.011 4.003 3.960 0.090 0.000 0.218 105 G HA3 -0.011 4.003 3.960 0.090 0.000 0.218 105 G C 1.399 176.214 174.900 -0.141 0.000 1.146 105 G CA 1.842 46.752 45.100 -0.317 0.000 0.769 105 G HN 0.810 nan 8.290 nan 0.000 0.547 106 Y N 0.471 120.674 120.300 -0.162 0.000 2.314 106 Y HA 0.122 4.726 4.550 0.089 0.000 0.294 106 Y C 2.876 178.658 175.900 -0.196 0.000 1.119 106 Y CA 1.473 59.488 58.100 -0.143 0.000 1.179 106 Y CB 0.118 38.520 38.460 -0.097 0.000 1.025 106 Y HN 0.185 nan 8.280 nan 0.000 0.541 107 Q N -0.188 119.468 119.800 -0.240 0.000 2.123 107 Q HA -0.077 4.317 4.340 0.090 0.000 0.199 107 Q C 2.234 177.607 176.000 -1.045 0.000 0.966 107 Q CA 1.804 57.292 55.803 -0.525 0.000 0.845 107 Q CB -0.306 28.265 28.738 -0.278 0.000 0.907 107 Q HN 0.421 nan 8.270 nan 0.000 0.439 108 V N 0.624 119.983 119.914 -0.925 0.000 2.490 108 V HA -0.294 3.880 4.120 0.090 0.000 0.250 108 V C 2.071 177.857 176.094 -0.513 0.000 1.061 108 V CA 1.870 63.639 62.300 -0.885 0.000 1.064 108 V CB -0.673 30.786 31.823 -0.606 0.000 0.670 108 V HN 0.465 nan 8.190 nan 0.000 0.461 109 M N 1.540 120.877 119.600 -0.438 0.000 2.101 109 M HA -0.163 4.370 4.480 0.090 0.000 0.259 109 M C 2.495 178.584 176.300 -0.351 0.000 1.083 109 M CA 2.662 57.763 55.300 -0.333 0.000 1.114 109 M CB -0.331 32.065 32.600 -0.340 0.000 1.281 109 M HN 0.390 nan 8.290 nan 0.000 0.422 110 S N -0.248 115.144 115.700 -0.514 0.000 2.447 110 S HA -0.077 4.447 4.470 0.090 0.000 0.233 110 S C 1.716 176.166 174.600 -0.251 0.000 1.006 110 S CA 1.150 59.114 58.200 -0.393 0.000 0.957 110 S CB -0.647 62.218 63.200 -0.558 0.000 0.773 110 S HN 0.610 nan 8.310 nan 0.000 0.507 111 L N 0.394 121.428 121.223 -0.314 0.000 2.470 111 L HA 0.342 4.736 4.340 0.090 0.000 0.219 111 L C 1.367 178.188 176.870 -0.082 0.000 1.071 111 L CA 0.304 55.036 54.840 -0.179 0.000 0.850 111 L CB 0.495 42.421 42.059 -0.222 0.000 1.040 111 L HN 0.367 nan 8.230 nan 0.000 0.475 119 E N 0.779 121.154 120.200 0.292 0.000 2.152 119 E HA 0.004 4.408 4.350 0.090 0.000 0.192 119 E C 1.666 178.594 176.600 0.546 0.000 0.983 119 E CA 1.836 58.462 56.400 0.375 0.000 0.818 119 E CB -0.205 29.620 29.700 0.208 0.000 0.758 119 E HN 0.655 nan 8.360 nan 0.000 0.467 120 E N -0.565 119.820 120.200 0.309 0.000 2.106 120 E HA 0.044 4.448 4.350 0.090 0.000 0.192 120 E C 0.774 177.388 176.600 0.023 0.000 0.984 120 E CA 1.308 57.805 56.400 0.161 0.000 0.806 120 E CB -0.016 29.732 29.700 0.080 0.000 0.750 120 E HN 0.260 nan 8.360 nan 0.000 0.458 121 G N -1.601 107.269 108.800 0.117 0.000 2.398 121 G HA2 0.233 4.247 3.960 0.090 0.000 0.251 121 G HA3 0.233 4.247 3.960 0.090 0.000 0.251 121 G C -1.337 173.663 174.900 0.167 0.000 1.277 121 G CA -0.424 44.585 45.100 -0.153 0.000 0.927 121 G HN 0.679 nan 8.290 nan 0.000 0.477 122 V N -0.468 119.542 119.914 0.160 0.000 2.448 122 V HA 0.854 5.028 4.120 0.090 0.000 0.295 122 V C 0.122 176.384 176.094 0.280 0.000 1.025 122 V CA 0.338 62.807 62.300 0.282 0.000 0.859 122 V CB 1.032 33.074 31.823 0.364 0.000 0.988 122 V HN 1.544 nan 8.190 nan 0.000 0.431 123 T N 4.247 118.939 114.554 0.230 0.000 2.806 123 T HA 0.806 5.210 4.350 0.090 0.000 0.290 123 T C -0.569 174.296 174.700 0.275 0.000 0.966 123 T CA -0.338 61.867 62.100 0.174 0.000 1.060 123 T CB 0.875 69.790 68.868 0.078 0.000 0.927 123 T HN 1.407 nan 8.240 nan 0.000 0.485 124 F N -1.807 118.179 119.950 0.061 0.000 2.686 124 F HA 0.922 5.503 4.527 0.090 0.000 0.311 124 F C -0.615 175.221 175.800 0.059 0.000 1.128 124 F CA -1.395 56.647 58.000 0.071 0.000 0.946 124 F CB 0.732 39.799 39.000 0.112 0.000 1.336 124 F HN 0.877 nan 8.300 nan 0.000 0.457 135 L N 4.719 126.024 121.223 0.137 0.000 2.305 135 L HA 0.933 5.327 4.340 0.090 0.000 0.284 135 L C -0.683 175.853 176.870 -0.557 0.000 1.013 135 L CA 0.330 55.099 54.840 -0.119 0.000 0.819 135 L CB 1.422 43.513 42.059 0.055 0.000 1.227 135 L HN 0.935 nan 8.230 nan 0.000 0.417 136 S N 4.849 120.134 115.700 -0.691 0.000 2.677 136 S HA 0.718 5.242 4.470 0.090 0.000 0.304 136 S C -2.229 171.772 174.600 -0.999 0.000 1.108 136 S CA -1.297 56.404 58.200 -0.831 0.000 0.944 136 S CB 1.461 64.407 63.200 -0.422 0.000 1.127 136 S HN 0.440 nan 8.310 nan 0.000 0.511 137 P HA -0.154 nan 4.420 nan 0.000 0.216 137 P C 0.888 178.070 177.300 -0.197 0.000 1.154 137 P CA 1.556 64.467 63.100 -0.315 0.000 0.865 137 P CB -0.025 31.598 31.700 -0.128 0.000 0.789 138 E N -0.898 119.189 120.200 -0.188 0.000 2.072 138 E HA -0.161 4.243 4.350 0.090 0.000 0.191 138 E C 2.227 178.769 176.600 -0.097 0.000 0.985 138 E CA 0.963 57.307 56.400 -0.093 0.000 0.801 138 E CB -0.563 29.093 29.700 -0.074 0.000 0.750 138 E HN 0.044 nan 8.360 nan 0.000 0.452 139 R N 0.298 120.700 120.500 -0.164 0.000 2.093 139 R HA 0.053 4.447 4.340 0.090 0.000 0.224 139 R C 2.211 178.443 176.300 -0.114 0.000 1.101 139 R CA 1.533 57.554 56.100 -0.131 0.000 0.979 139 R CB -0.857 29.350 30.300 -0.156 0.000 0.877 139 R HN 0.111 nan 8.270 nan 0.000 0.441 140 S N 0.002 115.579 115.700 -0.205 0.000 2.359 140 S HA -0.116 4.408 4.470 0.090 0.000 0.222 140 S C 1.791 176.406 174.600 0.025 0.000 1.038 140 S CA 1.599 59.736 58.200 -0.104 0.000 1.051 140 S CB -0.298 62.809 63.200 -0.156 0.000 0.944 140 S HN 0.305 nan 8.310 nan 0.000 0.433 141 I N 1.972 122.568 120.570 0.043 0.000 2.226 141 I HA -0.102 4.122 4.170 0.090 0.000 0.245 141 I C 2.551 178.724 176.117 0.093 0.000 1.100 141 I CA 1.709 63.076 61.300 0.111 0.000 1.374 141 I CB -1.803 36.279 38.000 0.138 0.000 1.057 141 I HN 0.503 nan 8.210 nan 0.000 0.413 142 E N 1.402 121.633 120.200 0.051 0.000 2.085 142 E HA -0.201 4.202 4.350 0.090 0.000 0.194 142 E C 2.207 178.847 176.600 0.067 0.000 0.994 142 E CA 1.521 57.964 56.400 0.072 0.000 0.801 142 E CB -0.381 29.333 29.700 0.024 0.000 0.743 142 E HN 0.522 nan 8.360 nan 0.000 0.453 143 I N 0.455 121.045 120.570 0.035 0.000 2.202 143 I HA -0.276 3.948 4.170 0.090 0.000 0.242 143 I C 2.541 178.684 176.117 0.043 0.000 1.091 143 I CA 1.452 62.766 61.300 0.023 0.000 1.368 143 I CB -0.340 37.674 38.000 0.022 0.000 1.058 143 I HN 0.217 nan 8.210 nan 0.000 0.410 144 Q N -0.544 119.305 119.800 0.081 0.000 2.224 144 Q HA -0.256 4.138 4.340 0.090 0.000 0.203 144 Q C 2.077 178.151 176.000 0.122 0.000 0.970 144 Q CA 1.360 57.221 55.803 0.097 0.000 0.865 144 Q CB -0.281 28.532 28.738 0.125 0.000 0.922 144 Q HN 0.543 nan 8.270 nan 0.000 0.445 145 H N 0.939 120.013 119.070 0.007 0.000 2.357 145 H HA -0.014 4.595 4.556 0.090 0.000 0.301 145 H C 1.732 177.050 175.328 -0.017 0.000 1.082 145 H CA 1.229 57.262 56.048 -0.026 0.000 1.342 145 H CB -0.151 29.572 29.762 -0.066 0.000 1.389 145 H HN 0.125 nan 8.280 nan 0.000 0.511 146 L N -0.225 120.941 121.223 -0.095 0.000 2.083 146 L HA -0.145 4.249 4.340 0.090 0.000 0.209 146 L C 2.340 179.148 176.870 -0.102 0.000 1.083 146 L CA 0.925 55.666 54.840 -0.165 0.000 0.752 146 L CB -0.304 41.693 42.059 -0.103 0.000 0.899 146 L HN 0.313 nan 8.230 nan 0.000 0.433 147 L N -0.514 120.687 121.223 -0.038 0.000 2.291 147 L HA -0.020 4.374 4.340 0.090 0.000 0.214 147 L C 1.455 178.346 176.870 0.035 0.000 1.120 147 L CA 0.786 55.617 54.840 -0.015 0.000 0.799 147 L CB -0.624 41.436 42.059 0.001 0.000 0.925 147 L HN 0.520 nan 8.230 nan 0.000 0.446 148 G N 0.392 109.227 108.800 0.057 0.000 2.149 148 G HA2 -0.285 3.729 3.960 0.090 0.000 0.235 148 G HA3 -0.285 3.729 3.960 0.090 0.000 0.235 148 G C 0.353 175.391 174.900 0.231 0.000 1.018 148 G CA 0.371 45.553 45.100 0.136 0.000 0.728 148 G HN 0.383 nan 8.290 nan 0.000 0.508 149 S N -0.376 115.422 115.700 0.164 0.000 2.552 149 S HA 0.253 4.777 4.470 0.090 0.000 0.289 149 S C 1.369 176.080 174.600 0.184 0.000 1.304 149 S CA 0.771 59.066 58.200 0.158 0.000 1.063 149 S CB 0.551 63.811 63.200 0.100 0.000 0.848 149 S HN 0.291 nan 8.310 nan 0.000 0.499 150 D N 3.235 123.752 120.400 0.194 0.000 2.162 150 D HA 0.105 4.799 4.640 0.090 0.000 0.205 150 D C 0.249 176.611 176.300 0.104 0.000 0.964 150 D CA 1.079 55.176 54.000 0.161 0.000 0.847 150 D CB 0.160 41.064 40.800 0.174 0.000 0.988 150 D HN 0.538 nan 8.370 nan 0.000 0.480 151 I N 1.984 122.557 120.570 0.005 0.000 2.382 151 I HA 0.125 4.349 4.170 0.090 0.000 0.285 151 I C -0.592 175.449 176.117 -0.127 0.000 1.007 151 I CA -0.591 60.607 61.300 -0.171 0.000 1.142 151 I CB 2.414 40.135 38.000 -0.466 0.000 1.289 151 I HN -0.353 nan 8.210 nan 0.000 0.453 152 V N 6.659 126.564 119.914 -0.015 0.000 2.432 152 V HA 0.331 4.505 4.120 0.090 0.000 0.275 152 V C 0.459 176.564 176.094 0.017 0.000 1.043 152 V CA -0.531 61.818 62.300 0.081 0.000 0.925 152 V CB 1.200 33.208 31.823 0.307 0.000 0.985 152 V HN 0.571 nan 8.190 nan 0.000 0.466 153 M N 3.881 123.510 119.600 0.047 0.000 2.180 153 M HA 0.447 4.981 4.480 0.090 0.000 0.358 153 M C 0.517 176.877 176.300 0.101 0.000 1.233 153 M CA -0.399 54.940 55.300 0.065 0.000 1.114 153 M CB 0.907 33.556 32.600 0.082 0.000 1.594 153 M HN 0.771 nan 8.290 nan 0.000 0.467 154 A N 3.526 126.378 122.820 0.054 0.000 2.547 154 A HA 0.150 4.524 4.320 0.090 0.000 0.233 154 A C -0.419 177.272 177.584 0.179 0.000 1.067 154 A CA -0.064 52.040 52.037 0.111 0.000 0.763 154 A CB -0.090 18.907 19.000 -0.006 0.000 1.007 154 A HN 0.719 nan 8.150 nan 0.000 0.506 155 F N 2.675 122.679 119.950 0.090 0.000 2.411 155 F HA 0.481 5.062 4.527 0.089 0.000 0.350 155 F C 0.060 175.989 175.800 0.214 0.000 1.114 155 F CA -0.622 57.430 58.000 0.086 0.000 1.135 155 F CB 0.745 39.739 39.000 -0.010 0.000 1.120 155 F HN 0.729 nan 8.300 nan 0.000 0.495 156 D N 3.415 123.641 120.400 -0.290 0.000 2.585 156 D HA 0.246 4.940 4.640 0.090 0.000 0.254 156 D C -1.452 174.728 176.300 -0.201 0.000 1.067 156 D CA -0.805 53.156 54.000 -0.066 0.000 1.090 156 D CB 1.227 41.995 40.800 -0.054 0.000 1.408 156 D HN 0.588 nan 8.370 nan 0.000 0.554 157 E N -0.129 120.055 120.200 -0.027 0.000 2.070 157 E HA 0.304 4.708 4.350 0.090 0.000 0.261 157 E C -0.715 175.859 176.600 -0.043 0.000 0.926 157 E CA -0.669 55.710 56.400 -0.035 0.000 0.760 157 E CB 0.619 30.268 29.700 -0.086 0.000 1.133 157 E HN 0.503 nan 8.360 nan 0.000 0.420 158 C N 3.875 123.157 119.300 -0.031 0.000 2.596 158 C HA 0.077 4.591 4.460 0.090 0.000 0.414 158 C C 0.753 175.765 174.990 0.037 0.000 1.396 158 C CA 0.091 59.126 59.018 0.028 0.000 1.698 158 C CB -0.452 27.372 27.740 0.141 0.000 2.572 158 C HN 0.615 nan 8.230 nan 0.000 0.604 159 T N 9.062 123.645 114.554 0.049 0.000 2.752 159 T HA 0.291 4.695 4.350 0.090 0.000 0.295 159 T C -2.173 172.592 174.700 0.109 0.000 0.923 159 T CA -0.140 62.003 62.100 0.071 0.000 1.112 159 T CB 0.531 69.454 68.868 0.091 0.000 0.884 159 T HN 0.668 nan 8.240 nan 0.000 0.525 160 P HA 0.139 nan 4.420 nan 0.000 0.268 160 P C -1.310 176.091 177.300 0.169 0.000 1.204 160 P CA -0.230 62.933 63.100 0.106 0.000 0.768 160 P CB 0.254 31.987 31.700 0.056 0.000 0.842 161 Y N 4.507 124.827 120.300 0.033 0.000 2.376 161 Y HA 0.505 5.109 4.550 0.090 0.000 0.340 161 Y C -2.192 173.719 175.900 0.019 0.000 0.965 161 Y CA -2.377 55.737 58.100 0.023 0.000 1.078 161 Y CB 1.061 39.524 38.460 0.004 0.000 1.193 161 Y HN 0.369 nan 8.280 nan 0.000 0.452 162 P HA 0.724 nan 4.420 nan 0.000 0.277 162 P C -1.723 175.509 177.300 -0.114 0.000 1.271 162 P CA -0.561 62.144 63.100 -0.658 0.000 0.795 162 P CB 1.479 32.809 31.700 -0.617 0.000 1.101 163 A N -0.222 122.638 122.820 0.066 0.000 2.589 163 A HA 0.588 4.962 4.320 0.090 0.000 0.296 163 A C -0.149 177.588 177.584 0.254 0.000 1.062 163 A CA -0.576 51.552 52.037 0.152 0.000 0.686 163 A CB 0.682 19.792 19.000 0.183 0.000 1.282 163 A HN 0.647 nan 8.150 nan 0.000 0.404 164 T N 0.652 115.264 114.554 0.097 0.000 2.860 164 T HA 0.426 4.830 4.350 0.090 0.000 0.299 164 T C -1.766 172.783 174.700 -0.252 0.000 1.045 164 T CA -0.955 61.153 62.100 0.012 0.000 1.071 164 T CB 0.396 69.238 68.868 -0.043 0.000 0.985 164 T HN 0.288 nan 8.240 nan 0.000 0.537 165 P HA -0.164 nan 4.420 nan 0.000 0.217 165 P C 1.872 178.870 177.300 -0.503 0.000 1.162 165 P CA 1.362 63.857 63.100 -1.010 0.000 0.901 165 P CB -0.220 31.121 31.700 -0.599 0.000 0.793 166 S N -1.172 114.361 115.700 -0.277 0.000 2.383 166 S HA -0.197 4.327 4.470 0.090 0.000 0.229 166 S C 2.041 176.561 174.600 -0.133 0.000 1.030 166 S CA 1.189 59.287 58.200 -0.170 0.000 1.002 166 S CB -0.590 62.542 63.200 -0.113 0.000 0.829 166 S HN 0.176 nan 8.310 nan 0.000 0.467 167 R N 1.029 121.460 120.500 -0.116 0.000 2.062 167 R HA 0.010 4.404 4.340 0.090 0.000 0.229 167 R C 2.476 178.751 176.300 -0.041 0.000 1.128 167 R CA 1.187 57.252 56.100 -0.059 0.000 0.960 167 R CB -0.528 29.760 30.300 -0.021 0.000 0.855 167 R HN 0.360 nan 8.270 nan 0.000 0.432 168 A N 1.106 123.910 122.820 -0.028 0.000 1.883 168 A HA -0.178 4.195 4.320 0.090 0.000 0.217 168 A C 2.384 179.957 177.584 -0.017 0.000 1.186 168 A CA 1.956 54.025 52.037 0.054 0.000 0.624 168 A CB -0.895 18.253 19.000 0.247 0.000 0.822 168 A HN 0.565 nan 8.150 nan 0.000 0.444 169 A N -0.529 122.235 122.820 -0.094 0.000 1.865 169 A HA -0.130 4.244 4.320 0.090 0.000 0.217 169 A C 2.472 180.012 177.584 -0.074 0.000 1.191 169 A CA 2.366 54.352 52.037 -0.086 0.000 0.623 169 A CB -0.988 17.941 19.000 -0.118 0.000 0.826 169 A HN 0.502 nan 8.150 nan 0.000 0.444 170 S N -0.697 114.954 115.700 -0.080 0.000 2.387 170 S HA -0.104 4.420 4.470 0.090 0.000 0.226 170 S C 2.272 176.805 174.600 -0.111 0.000 1.026 170 S CA 1.262 59.410 58.200 -0.087 0.000 0.972 170 S CB -0.330 62.824 63.200 -0.077 0.000 0.814 170 S HN 0.670 nan 8.310 nan 0.000 0.477 171 S N 1.357 117.002 115.700 -0.092 0.000 2.383 171 S HA -0.032 4.491 4.470 0.090 0.000 0.227 171 S C 1.938 176.463 174.600 -0.125 0.000 1.026 171 S CA 0.954 59.086 58.200 -0.112 0.000 0.981 171 S CB -0.357 62.810 63.200 -0.054 0.000 0.818 171 S HN 0.444 nan 8.310 nan 0.000 0.472 172 M N 0.844 120.401 119.600 -0.073 0.000 2.175 172 M HA -0.051 4.483 4.480 0.090 0.000 0.264 172 M C 1.773 178.021 176.300 -0.087 0.000 1.063 172 M CA 1.803 57.070 55.300 -0.057 0.000 1.119 172 M CB -0.643 31.950 32.600 -0.011 0.000 1.377 172 M HN 0.356 nan 8.290 nan 0.000 0.415 173 E N -0.364 119.775 120.200 -0.101 0.000 2.158 173 E HA -0.161 4.243 4.350 0.090 0.000 0.191 173 E C 2.060 178.560 176.600 -0.167 0.000 0.982 173 E CA 0.747 57.089 56.400 -0.097 0.000 0.823 173 E CB 0.003 29.658 29.700 -0.075 0.000 0.766 173 E HN 0.471 nan 8.360 nan 0.000 0.468 174 R N 0.405 120.736 120.500 -0.281 0.000 2.080 174 R HA -0.157 4.236 4.340 0.090 0.000 0.236 174 R C 2.261 178.196 176.300 -0.608 0.000 1.137 174 R CA 1.985 57.750 56.100 -0.558 0.000 0.943 174 R CB -0.315 29.529 30.300 -0.761 0.000 0.846 174 R HN -0.018 nan 8.270 nan 0.000 0.431 175 S N 0.237 115.700 115.700 -0.395 0.000 2.380 175 S HA -0.189 4.335 4.470 0.090 0.000 0.229 175 S C 1.870 176.485 174.600 0.024 0.000 1.043 175 S CA 1.745 59.875 58.200 -0.116 0.000 1.038 175 S CB -0.149 63.009 63.200 -0.069 0.000 0.872 175 S HN 0.329 nan 8.310 nan 0.000 0.456 176 M N 0.788 120.382 119.600 -0.010 0.000 2.132 176 M HA 0.030 4.564 4.480 0.090 0.000 0.263 176 M C 2.085 178.455 176.300 0.117 0.000 1.065 176 M CA 1.250 56.591 55.300 0.069 0.000 1.122 176 M CB -1.251 31.378 32.600 0.049 0.000 1.365 176 M HN 0.251 nan 8.290 nan 0.000 0.411 177 R N -0.802 119.730 120.500 0.054 0.000 2.091 177 R HA -0.196 4.198 4.340 0.090 0.000 0.238 177 R C 2.092 178.582 176.300 0.317 0.000 1.136 177 R CA 1.491 57.667 56.100 0.127 0.000 0.959 177 R CB -0.282 30.048 30.300 0.049 0.000 0.856 177 R HN 0.390 nan 8.270 nan 0.000 0.437 178 W N 0.338 121.708 121.300 0.117 0.000 2.425 178 W HA 0.032 4.746 4.660 0.090 0.000 0.277 178 W C 2.326 178.949 176.519 0.174 0.000 1.231 178 W CA 0.486 57.926 57.345 0.159 0.000 1.248 178 W CB -0.840 28.735 29.460 0.192 0.000 1.117 178 W HN 0.190 nan 8.180 nan 0.000 0.568 179 A N 0.515 123.563 122.820 0.380 0.000 1.877 179 A HA -0.231 4.142 4.320 0.090 0.000 0.216 179 A C 2.046 179.880 177.584 0.417 0.000 1.186 179 A CA 2.366 54.620 52.037 0.362 0.000 0.620 179 A CB -0.693 18.479 19.000 0.287 0.000 0.822 179 A HN 0.164 nan 8.150 nan 0.000 0.443 180 K N -0.088 120.492 120.400 0.300 0.000 2.097 180 K HA -0.046 4.328 4.320 0.090 0.000 0.205 180 K C 2.069 178.769 176.600 0.166 0.000 1.050 180 K CA 1.455 57.856 56.287 0.191 0.000 0.938 180 K CB -0.276 32.310 32.500 0.142 0.000 0.718 180 K HN 0.422 nan 8.250 nan 0.000 0.442 181 R N -0.029 120.596 120.500 0.208 0.000 2.073 181 R HA -0.038 4.356 4.340 0.090 0.000 0.234 181 R C 2.428 178.820 176.300 0.154 0.000 1.134 181 R CA 1.676 57.875 56.100 0.166 0.000 0.952 181 R CB -0.414 29.994 30.300 0.180 0.000 0.850 181 R HN 0.157 nan 8.270 nan 0.000 0.433 182 S N 0.456 116.282 115.700 0.210 0.000 2.359 182 S HA -0.241 4.283 4.470 0.090 0.000 0.223 182 S C 1.819 176.543 174.600 0.206 0.000 1.039 182 S CA 1.774 60.105 58.200 0.219 0.000 1.042 182 S CB -0.279 63.090 63.200 0.282 0.000 0.915 182 S HN 0.233 nan 8.310 nan 0.000 0.439 183 R N 1.700 122.305 120.500 0.175 0.000 2.094 183 R HA -0.127 4.266 4.340 0.090 0.000 0.239 183 R C 1.592 177.935 176.300 0.072 0.000 1.137 183 R CA 2.164 58.277 56.100 0.023 0.000 0.943 183 R CB -0.833 29.371 30.300 -0.159 0.000 0.850 183 R HN 0.278 nan 8.270 nan 0.000 0.433 184 D N -0.030 120.413 120.400 0.070 0.000 2.117 184 D HA -0.104 4.590 4.640 0.090 0.000 0.197 184 D C 1.758 178.103 176.300 0.076 0.000 0.987 184 D CA 1.676 55.713 54.000 0.062 0.000 0.829 184 D CB -0.492 40.339 40.800 0.052 0.000 0.961 184 D HN 0.412 nan 8.370 nan 0.000 0.460 185 A N 0.635 123.510 122.820 0.091 0.000 1.858 185 A HA -0.190 4.184 4.320 0.090 0.000 0.216 185 A C 2.149 179.780 177.584 0.078 0.000 1.190 185 A CA 1.171 53.248 52.037 0.068 0.000 0.617 185 A CB -1.123 17.914 19.000 0.062 0.000 0.827 185 A HN 0.232 nan 8.150 nan 0.000 0.443 186 F N 1.348 121.285 119.950 -0.021 0.000 2.069 186 F HA -0.226 4.355 4.527 0.089 0.000 0.298 186 F C 1.724 177.483 175.800 -0.069 0.000 1.113 186 F CA 2.326 60.299 58.000 -0.046 0.000 1.214 186 F CB -0.233 38.762 39.000 -0.010 0.000 0.978 186 F HN 0.253 nan 8.300 nan 0.000 0.474 187 D N -0.629 119.920 120.400 0.247 0.000 2.264 187 D HA -0.117 4.576 4.640 0.090 0.000 0.208 187 D C 2.407 178.713 176.300 0.010 0.000 0.966 187 D CA 1.102 55.182 54.000 0.133 0.000 0.864 187 D CB -0.210 40.647 40.800 0.096 0.000 0.933 187 D HN 0.257 nan 8.370 nan 0.000 0.499 188 S N -0.118 115.576 115.700 -0.010 0.000 2.406 188 S HA 0.013 4.537 4.470 0.090 0.000 0.228 188 S C 0.912 175.458 174.600 -0.090 0.000 1.020 188 S CA 0.342 58.520 58.200 -0.037 0.000 0.965 188 S CB 0.262 63.450 63.200 -0.020 0.000 0.798 188 S HN 0.150 nan 8.310 nan 0.000 0.488 189 R N 1.923 122.316 120.500 -0.179 0.000 2.296 189 R HA 0.229 4.623 4.340 0.090 0.000 0.327 189 R C 1.198 177.320 176.300 -0.297 0.000 1.137 189 R CA -0.214 55.715 56.100 -0.285 0.000 1.020 189 R CB 0.553 30.544 30.300 -0.515 0.000 1.110 189 R HN 0.084 nan 8.270 nan 0.000 0.499 190 K N 1.938 122.238 120.400 -0.168 0.000 2.034 190 K HA -0.271 4.103 4.320 0.090 0.000 0.214 190 K C 1.389 177.903 176.600 -0.143 0.000 1.051 190 K CA 1.648 57.864 56.287 -0.119 0.000 0.931 190 K CB 0.241 32.705 32.500 -0.061 0.000 0.715 190 K HN 0.502 nan 8.250 nan 0.000 0.446 191 E N 0.737 120.857 120.200 -0.133 0.000 2.058 191 E HA -0.256 4.148 4.350 0.090 0.000 0.194 191 E C 2.001 178.509 176.600 -0.153 0.000 0.997 191 E CA 1.481 57.836 56.400 -0.075 0.000 0.801 191 E CB -0.049 29.691 29.700 0.067 0.000 0.746 191 E HN 0.444 nan 8.360 nan 0.000 0.450 192 Q N -0.378 119.177 119.800 -0.409 0.000 2.123 192 Q HA -0.063 4.331 4.340 0.090 0.000 0.199 192 Q C 2.024 177.629 176.000 -0.659 0.000 0.966 192 Q CA 1.276 56.738 55.803 -0.567 0.000 0.845 192 Q CB -0.094 28.059 28.738 -0.976 0.000 0.907 192 Q HN 0.214 nan 8.270 nan 0.000 0.439 193 A N 0.967 123.431 122.820 -0.593 0.000 1.933 193 A HA -0.217 4.157 4.320 0.090 0.000 0.218 193 A C 1.756 179.339 177.584 -0.001 0.000 1.175 193 A CA 1.675 53.582 52.037 -0.216 0.000 0.628 193 A CB -0.443 18.511 19.000 -0.076 0.000 0.814 193 A HN 0.544 nan 8.150 nan 0.000 0.444 194 E N -0.644 119.528 120.200 -0.047 0.000 2.112 194 E HA -0.076 4.328 4.350 0.090 0.000 0.190 194 E C 1.156 177.782 176.600 0.043 0.000 0.979 194 E CA 0.949 57.357 56.400 0.013 0.000 0.814 194 E CB -0.050 29.648 29.700 -0.003 0.000 0.762 194 E HN 0.585 nan 8.360 nan 0.000 0.460 195 N N -0.408 118.306 118.700 0.023 0.000 2.332 195 N HA 0.122 4.916 4.740 0.090 0.000 0.190 195 N C 0.082 175.655 175.510 0.105 0.000 1.117 195 N CA 0.172 53.256 53.050 0.055 0.000 0.883 195 N CB 1.049 39.555 38.487 0.031 0.000 1.089 195 N HN -0.037 nan 8.380 nan 0.000 0.480 196 A N 0.509 123.403 122.820 0.124 0.000 2.282 196 A HA 0.857 5.231 4.320 0.090 0.000 0.324 196 A C -0.708 177.114 177.584 0.398 0.000 1.119 196 A CA -0.463 51.713 52.037 0.231 0.000 0.880 196 A CB 1.167 20.282 19.000 0.193 0.000 1.294 196 A HN 0.102 nan 8.150 nan 0.000 0.493 197 A N -0.516 122.482 122.820 0.297 0.000 2.374 197 A HA 0.683 5.056 4.320 0.090 0.000 0.317 197 A C -1.296 176.215 177.584 -0.123 0.000 1.094 197 A CA -0.416 51.617 52.037 -0.007 0.000 0.765 197 A CB 1.130 19.944 19.000 -0.310 0.000 1.268 197 A HN 1.429 nan 8.150 nan 0.000 0.438 198 L N 2.251 123.216 121.223 -0.430 0.000 2.343 198 L HA 0.748 5.142 4.340 0.090 0.000 0.278 198 L C -1.830 175.065 176.870 0.042 0.000 0.996 198 L CA -0.326 54.265 54.840 -0.415 0.000 0.831 198 L CB 0.791 42.207 42.059 -1.072 0.000 1.232 198 L HN 0.515 nan 8.230 nan 0.000 0.413 199 F N 2.989 122.787 119.950 -0.253 0.000 2.420 199 F HA 0.721 5.302 4.527 0.091 0.000 0.342 199 F C 1.032 176.516 175.800 -0.527 0.000 1.113 199 F CA -1.072 56.728 58.000 -0.333 0.000 1.059 199 F CB 1.686 40.564 39.000 -0.203 0.000 1.128 199 F HN 0.570 nan 8.300 nan 0.000 0.475 200 G N 2.936 111.163 108.800 -0.956 0.000 2.504 200 G HA2 0.615 4.628 3.960 0.090 0.000 0.288 200 G HA3 0.615 4.628 3.960 0.090 0.000 0.288 200 G C -0.863 173.729 174.900 -0.512 0.000 1.182 200 G CA -0.580 43.721 45.100 -1.332 0.000 0.894 200 G HN 0.528 nan 8.290 nan 0.000 0.521 201 I N 0.261 120.631 120.570 -0.334 0.000 2.447 201 I HA 0.241 4.465 4.170 0.090 0.000 0.287 201 I C 0.026 176.079 176.117 -0.106 0.000 1.023 201 I CA -0.566 60.636 61.300 -0.164 0.000 1.083 201 I CB 2.068 39.995 38.000 -0.121 0.000 1.245 201 I HN 0.422 nan 8.210 nan 0.000 0.434 202 Q N 5.844 125.602 119.800 -0.069 0.000 2.288 202 Q HA 0.288 4.682 4.340 0.090 0.000 0.254 202 Q C -0.961 175.015 176.000 -0.039 0.000 0.932 202 Q CA -0.312 55.469 55.803 -0.035 0.000 0.902 202 Q CB 1.276 30.001 28.738 -0.021 0.000 1.203 202 Q HN 0.529 nan 8.270 nan 0.000 0.415 203 Q N 1.069 120.861 119.800 -0.013 0.000 2.962 203 Q HA 0.551 4.944 4.340 0.090 0.000 0.282 203 Q C 0.120 176.152 176.000 0.053 0.000 1.058 203 Q CA 0.012 55.820 55.803 0.007 0.000 0.854 203 Q CB 1.612 30.348 28.738 -0.004 0.000 1.441 203 Q HN 0.967 nan 8.270 nan 0.000 0.497 204 G N -0.454 108.405 108.800 0.099 0.000 2.205 204 G HA2 -0.210 3.804 3.960 0.090 0.000 0.180 204 G HA3 -0.210 3.804 3.960 0.090 0.000 0.180 204 G C 0.399 175.489 174.900 0.317 0.000 1.004 204 G CA 0.930 46.145 45.100 0.191 0.000 0.670 204 G HN 0.766 nan 8.290 nan 0.000 0.496 205 S N -2.317 113.491 115.700 0.181 0.000 3.961 205 S HA -0.355 4.169 4.470 0.090 0.000 0.627 205 S C 1.889 176.447 174.600 -0.071 0.000 2.148 205 S CA 3.393 61.643 58.200 0.083 0.000 4.099 205 S CB -1.296 62.046 63.200 0.237 0.000 0.219 205 S HN 2.017 nan 8.310 nan 0.000 0.744 206 V N 0.073 119.758 119.914 -0.383 0.000 3.647 206 V HA 0.498 4.672 4.120 0.090 0.000 0.279 206 V C 0.353 176.384 176.094 -0.105 0.000 1.314 206 V CA 0.580 62.727 62.300 -0.256 0.000 1.125 206 V CB -0.727 30.914 31.823 -0.303 0.000 0.907 206 V HN 0.461 nan 8.190 nan 0.000 0.434 207 F N 1.391 121.453 119.950 0.186 0.000 2.404 207 F HA 0.503 5.084 4.527 0.090 0.000 0.358 207 F C 1.573 177.363 175.800 -0.016 0.000 1.120 207 F CA -0.611 57.423 58.000 0.056 0.000 1.144 207 F CB 1.190 40.205 39.000 0.025 0.000 1.133 207 F HN 0.087 nan 8.300 nan 0.000 0.495 208 E N 2.935 123.004 120.200 -0.218 0.000 2.051 208 E HA -0.256 4.147 4.350 0.090 0.000 0.192 208 E C 1.937 178.437 176.600 -0.167 0.000 0.991 208 E CA 1.778 57.828 56.400 -0.583 0.000 0.799 208 E CB 0.059 29.061 29.700 -1.163 0.000 0.748 208 E HN 0.743 nan 8.360 nan 0.000 0.449 209 N N 0.769 119.408 118.700 -0.103 0.000 2.166 209 N HA -0.184 4.609 4.740 0.090 0.000 0.186 209 N C 1.830 177.339 175.510 -0.002 0.000 1.019 209 N CA 0.949 53.970 53.050 -0.049 0.000 0.856 209 N CB -0.487 37.970 38.487 -0.049 0.000 0.993 209 N HN 0.184 nan 8.380 nan 0.000 0.426 210 L N 1.033 122.285 121.223 0.047 0.000 2.056 210 L HA 0.043 4.436 4.340 0.090 0.000 0.207 210 L C 2.617 179.532 176.870 0.076 0.000 1.078 210 L CA 1.204 56.083 54.840 0.065 0.000 0.749 210 L CB -0.789 41.347 42.059 0.128 0.000 0.901 210 L HN 0.105 nan 8.230 nan 0.000 0.433 211 R N -0.690 119.878 120.500 0.114 0.000 2.096 211 R HA -0.183 4.211 4.340 0.090 0.000 0.235 211 R C 2.189 178.528 176.300 0.065 0.000 1.127 211 R CA 1.112 57.283 56.100 0.119 0.000 0.968 211 R CB -0.517 29.930 30.300 0.245 0.000 0.861 211 R HN 0.392 nan 8.270 nan 0.000 0.440 212 Q N 0.933 120.757 119.800 0.039 0.000 2.016 212 Q HA -0.117 4.277 4.340 0.090 0.000 0.200 212 Q C 2.043 178.047 176.000 0.007 0.000 0.978 212 Q CA 1.660 57.470 55.803 0.012 0.000 0.833 212 Q CB -0.185 28.548 28.738 -0.008 0.000 0.895 212 Q HN 0.301 nan 8.270 nan 0.000 0.427 213 Q N -0.749 119.056 119.800 0.008 0.000 2.096 213 Q HA -0.230 4.164 4.340 0.090 0.000 0.208 213 Q C 2.170 178.181 176.000 0.018 0.000 0.993 213 Q CA 1.927 57.735 55.803 0.008 0.000 0.862 213 Q CB -0.392 28.347 28.738 0.002 0.000 0.915 213 Q HN 0.433 nan 8.270 nan 0.000 0.416 214 S N -0.582 115.132 115.700 0.023 0.000 2.371 214 S HA -0.099 4.424 4.470 0.090 0.000 0.224 214 S C 1.946 176.566 174.600 0.034 0.000 1.029 214 S CA 0.990 59.207 58.200 0.029 0.000 0.978 214 S CB -0.192 63.023 63.200 0.026 0.000 0.833 214 S HN 0.464 nan 8.310 nan 0.000 0.466 215 A N 1.615 124.442 122.820 0.012 0.000 1.940 215 A HA -0.125 4.248 4.320 0.090 0.000 0.219 215 A C 1.868 179.448 177.584 -0.007 0.000 1.176 215 A CA 1.926 53.950 52.037 -0.021 0.000 0.631 215 A CB -0.834 18.126 19.000 -0.066 0.000 0.814 215 A HN 0.605 nan 8.150 nan 0.000 0.446 216 D N 0.182 120.586 120.400 0.007 0.000 2.097 216 D HA -0.052 4.642 4.640 0.090 0.000 0.197 216 D C 2.265 178.598 176.300 0.055 0.000 0.984 216 D CA 1.556 55.566 54.000 0.017 0.000 0.826 216 D CB -0.550 40.257 40.800 0.011 0.000 0.973 216 D HN 0.429 nan 8.370 nan 0.000 0.460 217 A N 0.947 123.807 122.820 0.067 0.000 1.902 217 A HA -0.118 4.256 4.320 0.090 0.000 0.217 217 A C 2.432 180.123 177.584 0.179 0.000 1.181 217 A CA 0.877 52.974 52.037 0.099 0.000 0.623 217 A CB -0.766 18.284 19.000 0.084 0.000 0.818 217 A HN 0.173 nan 8.150 nan 0.000 0.443 218 L N -0.911 120.444 121.223 0.220 0.000 2.017 218 L HA -0.199 4.195 4.340 0.090 0.000 0.208 218 L C 3.142 180.325 176.870 0.521 0.000 1.073 218 L CA 1.163 56.261 54.840 0.430 0.000 0.745 218 L CB -0.605 41.674 42.059 0.367 0.000 0.894 218 L HN 0.449 nan 8.230 nan 0.000 0.432 219 A N -0.241 122.752 122.820 0.289 0.000 1.933 219 A HA -0.256 4.118 4.320 0.090 0.000 0.218 219 A C 2.161 179.836 177.584 0.152 0.000 1.175 219 A CA 1.891 54.045 52.037 0.195 0.000 0.628 219 A CB -0.456 18.545 19.000 0.002 0.000 0.814 219 A HN 0.389 nan 8.150 nan 0.000 0.444 220 E N 0.353 120.622 120.200 0.116 0.000 2.077 220 E HA -0.136 4.268 4.350 0.090 0.000 0.193 220 E C 1.646 178.278 176.600 0.053 0.000 0.989 220 E CA 1.442 57.885 56.400 0.071 0.000 0.800 220 E CB -0.430 29.306 29.700 0.060 0.000 0.746 220 E HN 0.638 nan 8.360 nan 0.000 0.452 221 I N -0.197 120.421 120.570 0.080 0.000 2.202 221 I HA -0.030 4.194 4.170 0.090 0.000 0.242 221 I C 1.040 177.040 176.117 -0.195 0.000 1.091 221 I CA 0.925 62.198 61.300 -0.044 0.000 1.368 221 I CB -0.380 37.615 38.000 -0.007 0.000 1.058 221 I HN 0.309 nan 8.210 nan 0.000 0.410 222 G N 0.620 109.366 108.800 -0.090 0.000 3.307 222 G HA2 -0.187 3.826 3.960 0.090 0.000 0.686 222 G HA3 -0.187 3.826 3.960 0.090 0.000 0.686 222 G C -0.759 173.841 174.900 -0.500 0.000 0.983 222 G CA -0.791 44.257 45.100 -0.088 0.000 0.804 222 G HN 0.092 nan 8.290 nan 0.000 0.531 223 F N 0.403 120.263 119.950 -0.150 0.000 2.640 223 F HA 0.537 5.118 4.527 0.090 0.000 0.324 223 F C 1.144 176.683 175.800 -0.436 0.000 1.077 223 F CA -0.925 56.821 58.000 -0.423 0.000 0.965 223 F CB 1.392 39.958 39.000 -0.723 0.000 1.351 223 F HN 0.355 nan 8.300 nan 0.000 0.487 224 D N 0.202 120.439 120.400 -0.273 0.000 2.194 224 D HA 0.158 4.852 4.640 0.090 0.000 0.204 224 D C 0.605 176.576 176.300 -0.548 0.000 0.964 224 D CA 1.013 54.772 54.000 -0.402 0.000 0.846 224 D CB 0.306 40.658 40.800 -0.746 0.000 0.962 224 D HN 0.583 nan 8.370 nan 0.000 0.490 225 G N -0.866 107.313 108.800 -1.033 0.000 2.692 225 G HA2 0.480 4.494 3.960 0.090 0.000 0.291 225 G HA3 0.480 4.494 3.960 0.090 0.000 0.291 225 G C -2.016 172.031 174.900 -1.422 0.000 1.423 225 G CA -0.689 43.375 45.100 -1.727 0.000 0.843 225 G HN -0.072 nan 8.290 nan 0.000 0.486 226 Y N 0.237 120.160 120.300 -0.627 0.000 2.326 226 Y HA 0.649 5.253 4.550 0.090 0.000 0.329 226 Y C 0.573 176.381 175.900 -0.153 0.000 0.973 226 Y CA -0.618 57.315 58.100 -0.278 0.000 1.162 226 Y CB 2.218 40.603 38.460 -0.126 0.000 1.147 226 Y HN 0.798 nan 8.280 nan 0.000 0.456 227 A N 2.498 125.311 122.820 -0.012 0.000 2.304 227 A HA 0.731 5.105 4.320 0.090 0.000 0.301 227 A C -0.824 176.690 177.584 -0.116 0.000 1.132 227 A CA -0.681 51.323 52.037 -0.055 0.000 0.819 227 A CB 0.636 19.564 19.000 -0.119 0.000 1.094 227 A HN 0.530 nan 8.150 nan 0.000 0.492 228 V N 2.607 122.414 119.914 -0.179 0.000 2.348 228 V HA 0.514 4.688 4.120 0.090 0.000 0.270 228 V C 1.027 176.998 176.094 -0.205 0.000 1.037 228 V CA 0.198 62.399 62.300 -0.164 0.000 0.872 228 V CB 0.522 32.252 31.823 -0.154 0.000 1.002 228 V HN 1.085 nan 8.190 nan 0.000 0.464 229 G N 2.596 111.300 108.800 -0.160 0.000 2.511 229 G HA2 0.567 4.581 3.960 0.090 0.000 0.316 229 G HA3 0.567 4.581 3.960 0.090 0.000 0.316 229 G C 0.867 175.695 174.900 -0.120 0.000 1.210 229 G CA -0.010 44.993 45.100 -0.161 0.000 0.969 229 G HN 1.507 nan 8.290 nan 0.000 0.492 230 G N -1.831 106.906 108.800 -0.104 0.000 2.176 230 G HA2 -0.215 3.799 3.960 0.090 0.000 0.253 230 G HA3 -0.215 3.799 3.960 0.090 0.000 0.253 230 G C 0.255 175.074 174.900 -0.135 0.000 0.979 230 G CA 0.641 45.698 45.100 -0.072 0.000 0.641 230 G HN 0.629 nan 8.290 nan 0.000 0.530 231 L N -1.072 120.055 121.223 -0.161 0.000 2.298 231 L HA 0.731 5.125 4.340 0.090 0.000 0.268 231 L C 1.522 178.299 176.870 -0.156 0.000 1.010 231 L CA -0.586 54.143 54.840 -0.185 0.000 0.812 231 L CB 1.652 43.617 42.059 -0.157 0.000 1.331 231 L HN 1.246 nan 8.230 nan 0.000 0.450 232 A N 0.528 123.267 122.820 -0.134 0.000 2.846 232 A HA -0.124 4.250 4.320 0.090 0.000 0.287 232 A C 0.309 177.849 177.584 -0.074 0.000 1.469 232 A CA 0.750 52.735 52.037 -0.086 0.000 0.757 232 A CB -2.239 16.722 19.000 -0.066 0.000 1.033 232 A HN 0.945 nan 8.150 nan 0.000 0.516 233 V N -3.231 116.630 119.914 -0.090 0.000 3.043 233 V HA 0.639 4.813 4.120 0.090 0.000 0.357 233 V C 1.448 177.591 176.094 0.082 0.000 1.372 233 V CA 0.502 62.805 62.300 0.005 0.000 1.214 233 V CB -0.397 31.418 31.823 -0.013 0.000 1.224 233 V HN 2.436 nan 8.190 nan 0.000 0.507 234 G N 2.023 110.847 108.800 0.041 0.000 2.198 234 G HA2 -0.291 3.722 3.960 0.090 0.000 0.260 234 G HA3 -0.291 3.722 3.960 0.090 0.000 0.260 234 G C 0.684 175.646 174.900 0.103 0.000 1.025 234 G CA 0.662 45.810 45.100 0.080 0.000 0.769 234 G HN 0.889 nan 8.290 nan 0.000 0.507 235 E N 0.553 120.706 120.200 -0.079 0.000 2.481 235 E HA 0.351 4.755 4.350 0.090 0.000 0.195 235 E C 1.239 177.809 176.600 -0.050 0.000 1.047 235 E CA 0.942 57.281 56.400 -0.103 0.000 0.867 235 E CB -0.238 29.109 29.700 -0.589 0.000 0.858 235 E HN 2.017 nan 8.360 nan 0.000 0.513 236 G N 1.694 110.454 108.800 -0.066 0.000 2.733 236 G HA2 -0.332 3.682 3.960 0.090 0.000 0.686 236 G HA3 -0.332 3.682 3.960 0.090 0.000 0.686 236 G C 0.161 174.951 174.900 -0.184 0.000 1.373 236 G CA 0.096 45.141 45.100 -0.091 0.000 0.838 236 G HN 0.239 nan 8.290 nan 0.000 0.588 237 Q N -0.224 119.420 119.800 -0.260 0.000 2.084 237 Q HA -0.156 4.238 4.340 0.090 0.000 0.202 237 Q C 2.124 177.760 176.000 -0.607 0.000 0.978 237 Q CA 2.344 57.818 55.803 -0.547 0.000 0.844 237 Q CB -0.142 28.244 28.738 -0.586 0.000 0.898 237 Q HN 0.696 nan 8.270 nan 0.000 0.426 238 D N 0.322 120.529 120.400 -0.321 0.000 2.108 238 D HA -0.221 4.473 4.640 0.090 0.000 0.190 238 D C 1.720 177.968 176.300 -0.086 0.000 0.995 238 D CA 1.763 55.670 54.000 -0.154 0.000 0.834 238 D CB -0.243 40.511 40.800 -0.076 0.000 0.967 238 D HN 0.286 nan 8.370 nan 0.000 0.446 239 E N -0.230 119.917 120.200 -0.088 0.000 2.204 239 E HA -0.098 4.306 4.350 0.090 0.000 0.194 239 E C 2.005 178.538 176.600 -0.112 0.000 0.989 239 E CA 0.528 56.889 56.400 -0.066 0.000 0.824 239 E CB -0.175 29.497 29.700 -0.048 0.000 0.756 239 E HN 0.296 nan 8.360 nan 0.000 0.477 240 M N -0.742 118.767 119.600 -0.151 0.000 2.099 240 M HA -0.132 4.402 4.480 0.090 0.000 0.262 240 M C 1.136 177.467 176.300 0.051 0.000 1.067 240 M CA 1.405 56.637 55.300 -0.113 0.000 1.124 240 M CB -0.104 32.423 32.600 -0.121 0.000 1.353 240 M HN 0.115 nan 8.290 nan 0.000 0.410 241 F N 0.592 120.491 119.950 -0.085 0.000 2.171 241 F HA -0.098 4.483 4.527 0.089 0.000 0.300 241 F C 2.678 178.400 175.800 -0.129 0.000 1.090 241 F CA 1.299 59.255 58.000 -0.074 0.000 1.293 241 F CB -1.429 37.558 39.000 -0.022 0.000 1.013 241 F HN 0.290 nan 8.300 nan 0.000 0.486 242 R N 0.585 121.128 120.500 0.072 0.000 2.096 242 R HA -0.164 4.230 4.340 0.090 0.000 0.240 242 R C 2.096 178.204 176.300 -0.320 0.000 1.139 242 R CA 2.046 58.127 56.100 -0.031 0.000 0.952 242 R CB -0.522 29.792 30.300 0.024 0.000 0.854 242 R HN 0.156 nan 8.270 nan 0.000 0.436 243 V N 1.469 121.134 119.914 -0.415 0.000 2.358 243 V HA -0.228 3.946 4.120 0.090 0.000 0.246 243 V C 2.448 178.011 176.094 -0.885 0.000 1.047 243 V CA 1.556 63.286 62.300 -0.950 0.000 1.035 243 V CB -0.427 31.112 31.823 -0.474 0.000 0.658 243 V HN 0.331 nan 8.190 nan 0.000 0.452 244 L N -0.154 120.835 121.223 -0.390 0.000 2.079 244 L HA -0.216 4.177 4.340 0.090 0.000 0.210 244 L C 2.434 179.147 176.870 -0.262 0.000 1.081 244 L CA 1.573 56.260 54.840 -0.255 0.000 0.752 244 L CB -0.844 41.161 42.059 -0.090 0.000 0.896 244 L HN 0.332 nan 8.230 nan 0.000 0.433 245 D N 0.288 120.540 120.400 -0.246 0.000 2.133 245 D HA -0.237 4.457 4.640 0.090 0.000 0.192 245 D C 1.859 178.115 176.300 -0.072 0.000 1.001 245 D CA 1.972 55.895 54.000 -0.128 0.000 0.844 245 D CB -0.198 40.571 40.800 -0.052 0.000 0.944 245 D HN 0.516 nan 8.370 nan 0.000 0.447 246 F N -1.032 118.911 119.950 -0.012 0.000 2.656 246 F HA 0.388 4.969 4.527 0.091 0.000 0.291 246 F C 2.248 178.023 175.800 -0.042 0.000 1.122 246 F CA -0.150 57.838 58.000 -0.021 0.000 1.427 246 F CB -0.502 38.492 39.000 -0.009 0.000 1.125 246 F HN -0.262 nan 8.300 nan 0.000 0.583 247 S N 1.120 116.771 115.700 -0.083 0.000 2.362 247 S HA -0.055 4.469 4.470 0.090 0.000 0.221 247 S C 2.176 176.721 174.600 -0.091 0.000 1.032 247 S CA 1.274 59.478 58.200 0.006 0.000 0.973 247 S CB -0.415 62.706 63.200 -0.132 0.000 0.849 247 S HN 0.229 nan 8.310 nan 0.000 0.465 248 V N 2.761 122.577 119.914 -0.163 0.000 2.295 248 V HA -0.086 4.088 4.120 0.090 0.000 0.246 248 V C -0.962 174.983 176.094 -0.249 0.000 1.049 248 V CA 1.554 63.698 62.300 -0.260 0.000 1.024 248 V CB -1.943 29.748 31.823 -0.219 0.000 0.648 248 V HN 0.339 nan 8.190 nan 0.000 0.447 249 P HA -0.112 nan 4.420 nan 0.000 0.225 249 P C 1.654 178.908 177.300 -0.076 0.000 1.148 249 P CA 1.281 64.340 63.100 -0.069 0.000 0.779 249 P CB -0.207 31.488 31.700 -0.009 0.000 0.780 250 M N -2.367 117.183 119.600 -0.082 0.000 2.492 250 M HA 0.050 4.584 4.480 0.090 0.000 0.262 250 M C 0.705 176.910 176.300 -0.157 0.000 1.090 250 M CA 0.840 56.093 55.300 -0.079 0.000 1.110 250 M CB -0.741 31.838 32.600 -0.035 0.000 1.407 250 M HN -0.149 nan 8.290 nan 0.000 0.470 251 L N 1.254 122.327 121.223 -0.250 0.000 2.453 251 L HA 0.318 4.712 4.340 0.090 0.000 0.261 251 L C -2.129 174.594 176.870 -0.245 0.000 1.179 251 L CA -2.211 52.411 54.840 -0.364 0.000 0.813 251 L CB -0.547 41.245 42.059 -0.446 0.000 1.110 251 L HN -0.230 nan 8.230 nan 0.000 0.466 252 P HA -0.051 nan 4.420 nan 0.000 0.260 252 P C -0.073 177.320 177.300 0.154 0.000 1.185 252 P CA 0.301 63.339 63.100 -0.103 0.000 0.763 252 P CB 0.494 32.104 31.700 -0.150 0.000 0.776 253 D N 3.012 123.494 120.400 0.137 0.000 2.149 253 D HA -0.206 4.488 4.640 0.090 0.000 0.198 253 D C 1.086 177.484 176.300 0.163 0.000 0.990 253 D CA 1.303 55.420 54.000 0.194 0.000 0.839 253 D CB -0.033 40.832 40.800 0.109 0.000 0.948 253 D HN 0.400 nan 8.370 nan 0.000 0.460 254 D N -0.742 119.745 120.400 0.146 0.000 2.352 254 D HA -0.044 4.650 4.640 0.090 0.000 0.232 254 D C 0.008 176.505 176.300 0.329 0.000 1.055 254 D CA 0.358 54.456 54.000 0.165 0.000 0.891 254 D CB 0.033 40.903 40.800 0.116 0.000 0.897 254 D HN 0.066 nan 8.370 nan 0.000 0.529 255 K N 0.551 121.125 120.400 0.290 0.000 2.395 255 K HA 0.470 4.844 4.320 0.090 0.000 0.247 255 K C -2.836 173.619 176.600 -0.242 0.000 0.973 255 K CA -2.322 54.106 56.287 0.235 0.000 0.828 255 K CB 1.743 34.424 32.500 0.302 0.000 1.272 255 K HN -0.123 nan 8.250 nan 0.000 0.439 256 P HA 0.077 nan 4.420 nan 0.000 0.269 256 P C -0.834 176.207 177.300 -0.432 0.000 1.209 256 P CA 0.130 62.676 63.100 -0.924 0.000 0.776 256 P CB 0.340 31.601 31.700 -0.732 0.000 0.876 257 H N 1.660 120.622 119.070 -0.179 0.000 2.511 257 H HA 0.285 4.895 4.556 0.090 0.000 0.328 257 H C -0.890 174.410 175.328 -0.047 0.000 1.044 257 H CA -0.322 55.672 56.048 -0.089 0.000 1.212 257 H CB 0.407 30.129 29.762 -0.067 0.000 1.428 257 H HN 0.397 nan 8.280 nan 0.000 0.483 258 Y N 4.370 124.652 120.300 -0.031 0.000 2.328 258 Y HA 0.305 4.909 4.550 0.091 0.000 0.333 258 Y C -1.391 174.431 175.900 -0.130 0.000 0.958 258 Y CA -1.630 56.419 58.100 -0.085 0.000 1.167 258 Y CB 0.753 39.267 38.460 0.090 0.000 1.151 258 Y HN 0.469 nan 8.280 nan 0.000 0.470 259 L N 7.859 128.939 121.223 -0.239 0.000 2.282 259 L HA 0.434 4.828 4.340 0.090 0.000 0.287 259 L C -0.681 175.976 176.870 -0.356 0.000 1.075 259 L CA -0.232 54.423 54.840 -0.308 0.000 0.839 259 L CB 0.035 41.967 42.059 -0.213 0.000 1.219 259 L HN 0.724 nan 8.230 nan 0.000 0.434 260 M N 4.880 124.107 119.600 -0.622 0.000 2.228 260 M HA 0.294 4.827 4.480 0.090 0.000 0.351 260 M C 1.423 177.597 176.300 -0.209 0.000 1.233 260 M CA 0.734 55.692 55.300 -0.570 0.000 1.129 260 M CB 0.518 32.745 32.600 -0.622 0.000 1.604 260 M HN 0.848 nan 8.290 nan 0.000 0.457 261 G N 2.135 110.898 108.800 -0.062 0.000 2.155 261 G HA2 -0.191 3.823 3.960 0.090 0.000 0.257 261 G HA3 -0.191 3.823 3.960 0.090 0.000 0.257 261 G C -0.163 174.782 174.900 0.076 0.000 0.983 261 G CA -0.112 44.966 45.100 -0.037 0.000 0.676 261 G HN 0.578 nan 8.290 nan 0.000 0.528 262 V N -0.255 119.777 119.914 0.196 0.000 2.472 262 V HA 0.789 4.962 4.120 0.090 0.000 0.290 262 V C 1.018 177.369 176.094 0.429 0.000 1.037 262 V CA 0.689 63.162 62.300 0.289 0.000 0.908 262 V CB 1.611 33.639 31.823 0.341 0.000 0.985 262 V HN 1.094 nan 8.190 nan 0.000 0.454 263 G N 3.618 112.595 108.800 0.295 0.000 4.983 263 G HA2 0.093 4.107 3.960 0.090 0.000 0.209 263 G HA3 0.093 4.107 3.960 0.090 0.000 0.209 263 G C -0.014 175.003 174.900 0.195 0.000 0.863 263 G CA -0.542 44.725 45.100 0.279 0.000 0.793 263 G HN 0.566 nan 8.290 nan 0.000 0.341 264 K N 0.995 121.490 120.400 0.158 0.000 2.414 264 K HA 0.265 4.639 4.320 0.090 0.000 0.272 264 K C -1.413 175.170 176.600 -0.028 0.000 0.993 264 K CA -1.323 55.057 56.287 0.155 0.000 0.964 264 K CB 1.486 34.126 32.500 0.233 0.000 0.925 264 K HN -0.126 nan 8.250 nan 0.000 0.487 265 P HA -0.216 nan 4.420 nan 0.000 0.215 265 P C 0.472 177.640 177.300 -0.219 0.000 1.157 265 P CA 1.357 64.189 63.100 -0.447 0.000 0.874 265 P CB 0.203 31.653 31.700 -0.417 0.000 0.790 266 D N -1.257 119.225 120.400 0.137 0.000 2.224 266 D HA -0.140 4.553 4.640 0.090 0.000 0.205 266 D C 1.372 177.861 176.300 0.314 0.000 0.965 266 D CA 0.930 55.151 54.000 0.370 0.000 0.852 266 D CB -0.536 40.688 40.800 0.706 0.000 0.947 266 D HN 0.033 nan 8.370 nan 0.000 0.494 267 D N -0.098 120.439 120.400 0.228 0.000 2.144 267 D HA -0.108 4.586 4.640 0.090 0.000 0.200 267 D C 2.252 178.700 176.300 0.245 0.000 0.978 267 D CA 0.569 54.755 54.000 0.311 0.000 0.833 267 D CB -0.042 40.880 40.800 0.204 0.000 0.961 267 D HN 0.380 nan 8.370 nan 0.000 0.470 268 I N 0.767 121.282 120.570 -0.092 0.000 2.202 268 I HA -0.220 4.004 4.170 0.090 0.000 0.242 268 I C 2.485 178.480 176.117 -0.204 0.000 1.091 268 I CA 0.602 61.588 61.300 -0.524 0.000 1.368 268 I CB -0.198 37.302 38.000 -0.834 0.000 1.058 268 I HN -0.127 nan 8.210 nan 0.000 0.410 269 V N 1.143 120.999 119.914 -0.096 0.000 2.255 269 V HA -0.255 3.919 4.120 0.090 0.000 0.247 269 V C 2.591 178.771 176.094 0.144 0.000 1.051 269 V CA 2.320 64.672 62.300 0.087 0.000 1.018 269 V CB -1.549 30.272 31.823 -0.003 0.000 0.641 269 V HN 0.587 nan 8.190 nan 0.000 0.445 270 G N -0.819 108.022 108.800 0.068 0.000 2.448 270 G HA2 -0.113 3.901 3.960 0.090 0.000 0.219 270 G HA3 -0.113 3.901 3.960 0.090 0.000 0.219 270 G C 1.647 176.249 174.900 -0.496 0.000 1.127 270 G CA 0.958 45.821 45.100 -0.395 0.000 0.766 270 G HN 0.631 nan 8.290 nan 0.000 0.552 271 A N 0.012 122.815 122.820 -0.027 0.000 1.970 271 A HA 0.260 4.634 4.320 0.090 0.000 0.216 271 A C 2.504 180.221 177.584 0.222 0.000 1.170 271 A CA 1.240 53.365 52.037 0.146 0.000 0.645 271 A CB -0.254 19.059 19.000 0.520 0.000 0.816 271 A HN 0.196 nan 8.150 nan 0.000 0.447 272 V N 0.536 120.635 119.914 0.309 0.000 2.343 272 V HA -0.268 3.906 4.120 0.090 0.000 0.247 272 V C 2.261 178.467 176.094 0.188 0.000 1.051 272 V CA 2.183 64.621 62.300 0.230 0.000 1.036 272 V CB -0.888 30.996 31.823 0.101 0.000 0.654 272 V HN 0.638 nan 8.190 nan 0.000 0.451 273 E N 0.010 120.384 120.200 0.290 0.000 2.219 273 E HA -0.213 4.191 4.350 0.090 0.000 0.198 273 E C 1.918 178.567 176.600 0.081 0.000 0.998 273 E CA 0.941 57.494 56.400 0.255 0.000 0.818 273 E CB -0.146 29.611 29.700 0.094 0.000 0.741 273 E HN 0.553 nan 8.360 nan 0.000 0.477 274 R N -0.757 119.750 120.500 0.011 0.000 2.466 274 R HA 0.141 4.535 4.340 0.090 0.000 0.279 274 R C 0.690 177.004 176.300 0.024 0.000 0.976 274 R CA 0.420 56.508 56.100 -0.020 0.000 1.081 274 R CB 0.992 31.228 30.300 -0.106 0.000 1.215 274 R HN 0.211 nan 8.270 nan 0.000 0.546 275 G N 0.895 109.742 108.800 0.079 0.000 2.159 275 G HA2 -0.194 3.820 3.960 0.090 0.000 0.227 275 G HA3 -0.194 3.820 3.960 0.090 0.000 0.227 275 G C 0.055 175.071 174.900 0.193 0.000 0.986 275 G CA -0.577 44.608 45.100 0.143 0.000 0.651 275 G HN 0.125 nan 8.290 nan 0.000 0.523 276 I N 1.698 122.329 120.570 0.103 0.000 2.395 276 I HA 0.297 4.521 4.170 0.090 0.000 0.289 276 I C 0.451 176.553 176.117 -0.024 0.000 1.023 276 I CA -0.303 60.999 61.300 0.003 0.000 1.350 276 I CB 1.234 39.144 38.000 -0.151 0.000 1.409 276 I HN 0.058 nan 8.210 nan 0.000 0.507 277 D N 5.504 125.854 120.400 -0.083 0.000 2.417 277 D HA 0.202 4.896 4.640 0.090 0.000 0.207 277 D C 0.285 176.547 176.300 -0.065 0.000 1.075 277 D CA 0.658 54.631 54.000 -0.045 0.000 0.851 277 D CB 1.014 41.749 40.800 -0.109 0.000 0.976 277 D HN 0.411 nan 8.370 nan 0.000 0.505 278 M N 0.056 119.517 119.600 -0.233 0.000 2.470 278 M HA 0.437 4.971 4.480 0.090 0.000 0.285 278 M C -1.625 174.491 176.300 -0.307 0.000 1.213 278 M CA -0.564 54.654 55.300 -0.138 0.000 0.901 278 M CB 3.040 35.563 32.600 -0.129 0.000 1.718 278 M HN -0.307 nan 8.290 nan 0.000 0.469 279 F N 0.528 120.596 119.950 0.197 0.000 2.591 279 F HA 0.544 5.124 4.527 0.089 0.000 0.309 279 F C -0.822 175.000 175.800 0.037 0.000 1.098 279 F CA -0.778 57.377 58.000 0.258 0.000 0.937 279 F CB 1.934 41.156 39.000 0.370 0.000 1.250 279 F HN 0.539 nan 8.300 nan 0.000 0.447 280 D N 0.881 121.447 120.400 0.277 0.000 2.732 280 D HA 0.563 5.257 4.640 0.090 0.000 0.229 280 D C -1.666 174.696 176.300 0.104 0.000 1.152 280 D CA -0.451 53.493 54.000 -0.093 0.000 0.854 280 D CB 2.201 42.979 40.800 -0.037 0.000 1.590 280 D HN 0.666 nan 8.370 nan 0.000 0.468 281 C N 1.900 121.245 119.300 0.075 0.000 3.113 281 C HA 0.286 4.800 4.460 0.090 0.000 0.376 281 C C 1.044 176.109 174.990 0.125 0.000 1.077 281 C CA -0.430 58.717 59.018 0.214 0.000 1.253 281 C CB 0.900 28.876 27.740 0.393 0.000 1.637 281 C HN 0.605 nan 8.230 nan 0.000 0.535 282 V N 4.677 124.624 119.914 0.056 0.000 3.380 282 V HA 0.040 4.214 4.120 0.090 0.000 0.268 282 V C 1.726 177.830 176.094 0.018 0.000 1.168 282 V CA 1.153 63.465 62.300 0.020 0.000 1.156 282 V CB -0.865 30.969 31.823 0.018 0.000 0.785 282 V HN 0.877 nan 8.190 nan 0.000 0.487 283 L N 1.242 122.481 121.223 0.026 0.000 1.989 283 L HA -0.043 4.351 4.340 0.090 0.000 0.211 283 L C 0.410 177.284 176.870 0.008 0.000 1.071 283 L CA 2.710 57.581 54.840 0.051 0.000 0.749 283 L CB -1.352 40.767 42.059 0.101 0.000 0.890 283 L HN 0.361 nan 8.230 nan 0.000 0.431 284 P HA -0.139 nan 4.420 nan 0.000 0.216 284 P C 1.550 178.836 177.300 -0.024 0.000 1.153 284 P CA 2.310 65.256 63.100 -0.256 0.000 0.848 284 P CB -0.290 30.962 31.700 -0.746 0.000 0.787 285 T N -1.325 113.202 114.554 -0.045 0.000 2.668 285 T HA -0.136 4.267 4.350 0.090 0.000 0.262 285 T C 2.147 176.853 174.700 0.010 0.000 1.045 285 T CA 0.982 63.075 62.100 -0.011 0.000 1.152 285 T CB -0.848 68.005 68.868 -0.025 0.000 0.864 285 T HN 0.071 nan 8.240 nan 0.000 0.419 286 R N 1.549 122.059 120.500 0.017 0.000 2.062 286 R HA -0.098 4.296 4.340 0.090 0.000 0.231 286 R C 2.791 179.110 176.300 0.032 0.000 1.136 286 R CA 1.991 58.105 56.100 0.024 0.000 0.948 286 R CB -0.687 29.632 30.300 0.031 0.000 0.845 286 R HN 0.566 nan 8.270 nan 0.000 0.430 287 S N -0.384 115.357 115.700 0.067 0.000 2.399 287 S HA -0.058 4.466 4.470 0.090 0.000 0.231 287 S C 2.108 176.719 174.600 0.018 0.000 1.022 287 S CA 1.022 59.253 58.200 0.053 0.000 0.983 287 S CB -0.659 62.607 63.200 0.110 0.000 0.803 287 S HN 0.555 nan 8.310 nan 0.000 0.480 288 G N 2.234 111.066 108.800 0.053 0.000 2.459 288 G HA2 -0.182 3.832 3.960 0.090 0.000 0.217 288 G HA3 -0.182 3.832 3.960 0.090 0.000 0.217 288 G C 1.712 176.605 174.900 -0.012 0.000 1.183 288 G CA 0.607 45.726 45.100 0.032 0.000 0.776 288 G HN 0.585 nan 8.290 nan 0.000 0.552 289 R N 0.436 120.928 120.500 -0.012 0.000 2.152 289 R HA -0.029 4.365 4.340 0.090 0.000 0.232 289 R C 1.710 177.985 176.300 -0.043 0.000 1.117 289 R CA 1.289 57.370 56.100 -0.032 0.000 0.981 289 R CB -0.348 29.938 30.300 -0.024 0.000 0.870 289 R HN 0.497 nan 8.270 nan 0.000 0.451 290 N N -0.515 118.163 118.700 -0.035 0.000 2.322 290 N HA 0.076 4.870 4.740 0.090 0.000 0.194 290 N C 0.705 176.178 175.510 -0.063 0.000 1.126 290 N CA 0.296 53.319 53.050 -0.044 0.000 0.845 290 N CB 1.076 39.546 38.487 -0.028 0.000 0.976 290 N HN 0.324 nan 8.380 nan 0.000 0.475 291 G N 1.226 109.980 108.800 -0.076 0.000 2.201 291 G HA2 -0.289 3.725 3.960 0.090 0.000 0.212 291 G HA3 -0.289 3.725 3.960 0.090 0.000 0.212 291 G C -0.029 174.798 174.900 -0.122 0.000 0.994 291 G CA -0.405 44.638 45.100 -0.095 0.000 0.644 291 G HN 0.436 nan 8.290 nan 0.000 0.508 292 Q N 0.828 120.546 119.800 -0.137 0.000 2.314 292 Q HA 0.691 5.085 4.340 0.090 0.000 0.257 292 Q C 0.063 175.899 176.000 -0.273 0.000 0.975 292 Q CA 0.165 55.823 55.803 -0.242 0.000 0.933 292 Q CB 0.981 29.537 28.738 -0.304 0.000 1.195 292 Q HN 0.885 nan 8.270 nan 0.000 0.426 293 A N 4.904 127.547 122.820 -0.296 0.000 2.260 293 A HA 0.515 4.888 4.320 0.090 0.000 0.314 293 A C -1.095 176.279 177.584 -0.350 0.000 1.257 293 A CA -0.621 51.303 52.037 -0.187 0.000 0.871 293 A CB 0.264 19.151 19.000 -0.188 0.000 1.166 293 A HN 0.777 nan 8.150 nan 0.000 0.522 294 F N 1.942 121.762 119.950 -0.217 0.000 2.443 294 F HA 0.456 5.035 4.527 0.087 0.000 0.353 294 F C 1.430 176.746 175.800 -0.807 0.000 1.101 294 F CA 0.828 58.453 58.000 -0.625 0.000 1.226 294 F CB 1.512 39.931 39.000 -0.968 0.000 1.140 294 F HN 0.651 nan 8.300 nan 0.000 0.557 295 T N -1.684 112.520 114.554 -0.582 0.000 2.901 295 T HA 0.259 4.663 4.350 0.090 0.000 0.293 295 T C 0.218 174.820 174.700 -0.163 0.000 1.084 295 T CA -0.918 60.970 62.100 -0.353 0.000 1.008 295 T CB 0.869 69.663 68.868 -0.123 0.000 1.170 295 T HN 0.619 nan 8.240 nan 0.000 0.509 296 W N 0.297 121.814 121.300 0.363 0.000 2.465 296 W HA 0.107 4.820 4.660 0.089 0.000 0.268 296 W C 0.985 177.627 176.519 0.205 0.000 1.242 296 W CA 0.095 57.694 57.345 0.423 0.000 1.248 296 W CB 0.136 29.785 29.460 0.315 0.000 1.118 296 W HN 0.645 nan 8.180 nan 0.000 0.587 297 D N 0.183 120.713 120.400 0.216 0.000 2.538 297 D HA 0.262 4.956 4.640 0.090 0.000 0.234 297 D C 1.003 177.144 176.300 -0.265 0.000 1.191 297 D CA 0.787 54.782 54.000 -0.008 0.000 0.828 297 D CB -0.222 40.587 40.800 0.016 0.000 0.981 297 D HN 0.111 nan 8.370 nan 0.000 0.490 298 G N 2.610 111.077 108.800 -0.556 0.000 2.758 298 G HA2 -0.185 3.829 3.960 0.090 0.000 0.686 298 G HA3 -0.185 3.829 3.960 0.090 0.000 0.686 298 G C -2.901 171.677 174.900 -0.537 0.000 1.389 298 G CA -1.175 43.287 45.100 -1.063 0.000 0.845 298 G HN -0.029 nan 8.290 nan 0.000 0.572 299 P HA 0.481 nan 4.420 nan 0.000 0.272 299 P C 0.308 177.421 177.300 -0.312 0.000 1.223 299 P CA 0.027 62.846 63.100 -0.468 0.000 0.784 299 P CB 0.654 32.015 31.700 -0.565 0.000 0.923 300 I N -1.727 118.669 120.570 -0.290 0.000 2.646 300 I HA 0.522 4.746 4.170 0.090 0.000 0.299 300 I C -0.482 175.542 176.117 -0.155 0.000 1.036 300 I CA -1.048 60.157 61.300 -0.157 0.000 1.074 300 I CB 2.307 40.191 38.000 -0.194 0.000 1.258 300 I HN 0.099 nan 8.210 nan 0.000 0.430 301 N N 4.184 122.892 118.700 0.012 0.000 2.485 301 N HA 0.221 5.015 4.740 0.090 0.000 0.243 301 N C 0.383 175.951 175.510 0.097 0.000 0.987 301 N CA -0.359 52.691 53.050 -0.001 0.000 0.940 301 N CB 1.623 40.121 38.487 0.017 0.000 1.122 301 N HN 0.830 nan 8.380 nan 0.000 0.509 302 I N 4.396 124.908 120.570 -0.097 0.000 2.850 302 I HA -0.087 4.137 4.170 0.090 0.000 0.266 302 I C 1.882 178.113 176.117 0.190 0.000 1.257 302 I CA 0.956 62.183 61.300 -0.123 0.000 1.465 302 I CB 0.020 37.893 38.000 -0.211 0.000 1.091 302 I HN 0.477 nan 8.210 nan 0.000 0.467 303 R N 0.233 120.789 120.500 0.094 0.000 2.235 303 R HA -0.044 4.350 4.340 0.090 0.000 0.213 303 R C 1.017 177.434 176.300 0.195 0.000 1.059 303 R CA 0.043 56.145 56.100 0.003 0.000 0.997 303 R CB -0.657 29.610 30.300 -0.056 0.000 0.884 303 R HN 0.374 nan 8.270 nan 0.000 0.462 304 N N 1.103 120.016 118.700 0.356 0.000 2.458 304 N HA -0.049 4.745 4.740 0.090 0.000 0.258 304 N C 0.810 176.494 175.510 0.290 0.000 1.219 304 N CA 0.350 53.544 53.050 0.242 0.000 0.902 304 N CB 1.153 39.708 38.487 0.113 0.000 1.076 304 N HN 0.090 nan 8.380 nan 0.000 0.455 305 A N 4.908 127.821 122.820 0.155 0.000 1.986 305 A HA -0.223 4.151 4.320 0.090 0.000 0.220 305 A C 2.045 179.531 177.584 -0.163 0.000 1.171 305 A CA 1.706 53.788 52.037 0.075 0.000 0.640 305 A CB -0.446 18.571 19.000 0.029 0.000 0.811 305 A HN 0.921 nan 8.150 nan 0.000 0.451 306 R N -1.745 118.583 120.500 -0.286 0.000 2.200 306 R HA -0.101 4.293 4.340 0.090 0.000 0.234 306 R C 0.764 176.712 176.300 -0.586 0.000 1.127 306 R CA 1.743 57.560 56.100 -0.471 0.000 0.989 306 R CB -0.558 29.374 30.300 -0.614 0.000 0.869 306 R HN 0.401 nan 8.270 nan 0.000 0.459 307 F N 1.596 121.435 119.950 -0.185 0.000 2.765 307 F HA 0.161 4.744 4.527 0.094 0.000 0.302 307 F C 2.242 177.780 175.800 -0.437 0.000 1.111 307 F CA 0.331 58.199 58.000 -0.220 0.000 1.359 307 F CB 0.384 39.348 39.000 -0.061 0.000 1.097 307 F HN 0.153 nan 8.300 nan 0.000 0.577 308 S N -0.259 115.107 115.700 -0.557 0.000 2.442 308 S HA -0.134 4.390 4.470 0.090 0.000 0.236 308 S C 1.179 175.689 174.600 -0.149 0.000 1.007 308 S CA 1.257 59.125 58.200 -0.553 0.000 0.965 308 S CB -0.280 62.708 63.200 -0.353 0.000 0.773 308 S HN 0.536 nan 8.310 nan 0.000 0.504 309 E N 0.433 120.580 120.200 -0.088 0.000 2.812 309 E HA 0.176 4.580 4.350 0.090 0.000 0.211 309 E C -1.115 175.492 176.600 0.012 0.000 0.986 309 E CA -0.240 56.148 56.400 -0.019 0.000 1.119 309 E CB 0.396 30.082 29.700 -0.025 0.000 1.046 309 E HN 0.330 nan 8.360 nan 0.000 0.474 310 D N 1.426 121.849 120.400 0.039 0.000 2.352 310 D HA 0.080 4.773 4.640 0.090 0.000 0.245 310 D C 0.789 177.146 176.300 0.096 0.000 1.224 310 D CA -0.012 54.043 54.000 0.092 0.000 0.879 310 D CB 0.825 41.752 40.800 0.213 0.000 1.057 310 D HN 0.183 nan 8.370 nan 0.000 0.491 311 L N 3.004 124.269 121.223 0.070 0.000 2.599 311 L HA 0.047 4.441 4.340 0.090 0.000 0.230 311 L C 1.301 178.212 176.870 0.068 0.000 1.141 311 L CA 0.315 55.196 54.840 0.068 0.000 0.877 311 L CB -0.037 42.050 42.059 0.045 0.000 1.009 311 L HN 0.119 nan 8.230 nan 0.000 0.447 312 K N 1.281 121.724 120.400 0.072 0.000 2.258 312 K HA 0.150 4.524 4.320 0.090 0.000 0.264 312 K C -2.115 174.517 176.600 0.053 0.000 1.007 312 K CA -1.677 54.648 56.287 0.062 0.000 0.941 312 K CB 0.275 32.816 32.500 0.068 0.000 0.966 312 K HN -0.158 nan 8.250 nan 0.000 0.480 313 P HA -0.034 nan 4.420 nan 0.000 0.272 313 P C 0.761 178.032 177.300 -0.049 0.000 1.240 313 P CA -0.014 63.101 63.100 0.025 0.000 0.791 313 P CB 0.550 32.276 31.700 0.044 0.000 0.978 314 L N -0.868 120.266 121.223 -0.148 0.000 2.021 314 L HA -0.142 4.252 4.340 0.090 0.000 0.215 314 L C 1.389 178.121 176.870 -0.229 0.000 1.074 314 L CA 1.790 56.443 54.840 -0.311 0.000 0.760 314 L CB -0.421 41.267 42.059 -0.618 0.000 0.889 314 L HN 0.510 nan 8.230 nan 0.000 0.433 315 D N -1.668 118.654 120.400 -0.129 0.000 2.896 315 D HA 0.083 4.777 4.640 0.090 0.000 0.241 315 D C 0.666 177.040 176.300 0.123 0.000 1.188 315 D CA 0.224 54.254 54.000 0.050 0.000 0.879 315 D CB 1.899 42.804 40.800 0.174 0.000 1.553 315 D HN -0.016 nan 8.370 nan 0.000 0.515 316 S N 2.595 118.380 115.700 0.141 0.000 2.469 316 S HA -0.116 4.408 4.470 0.090 0.000 0.238 316 S C 1.146 175.837 174.600 0.152 0.000 0.998 316 S CA 0.980 59.258 58.200 0.130 0.000 0.957 316 S CB 0.158 63.431 63.200 0.121 0.000 0.764 316 S HN 0.588 nan 8.310 nan 0.000 0.514 317 E N -0.495 119.833 120.200 0.212 0.000 2.364 317 E HA 0.219 4.623 4.350 0.090 0.000 0.203 317 E C 0.514 177.148 176.600 0.057 0.000 0.888 317 E CA -0.172 56.332 56.400 0.174 0.000 0.989 317 E CB 0.758 30.599 29.700 0.234 0.000 0.985 317 E HN 0.524 nan 8.360 nan 0.000 0.499 318 C N 2.654 122.057 119.300 0.171 0.000 2.538 318 C HA -0.065 4.449 4.460 0.090 0.000 0.408 318 C C 1.452 176.481 174.990 0.064 0.000 1.421 318 C CA -0.124 58.968 59.018 0.124 0.000 1.642 318 C CB -0.205 27.756 27.740 0.370 0.000 2.553 318 C HN 0.459 nan 8.230 nan 0.000 0.604 319 H N 3.846 123.055 119.070 0.232 0.000 2.548 319 H HA 0.092 4.699 4.556 0.086 0.000 0.265 319 H C 1.555 176.981 175.328 0.163 0.000 0.969 319 H CA 0.736 56.882 56.048 0.164 0.000 1.155 319 H CB -1.038 28.802 29.762 0.130 0.000 1.394 319 H HN 0.906 nan 8.280 nan 0.000 0.570 320 C N 0.663 120.132 119.300 0.281 0.000 2.727 320 C HA 0.476 4.990 4.460 0.090 0.000 0.401 320 C C 2.349 177.480 174.990 0.235 0.000 1.294 320 C CA -0.018 59.154 59.018 0.257 0.000 2.134 320 C CB 0.553 28.463 27.740 0.283 0.000 2.724 320 C HN 0.481 nan 8.230 nan 0.000 0.677 321 A N 2.175 125.127 122.820 0.220 0.000 1.986 321 A HA -0.058 4.316 4.320 0.090 0.000 0.220 321 A C 2.097 179.848 177.584 0.279 0.000 1.171 321 A CA 2.343 54.503 52.037 0.206 0.000 0.640 321 A CB -0.929 18.204 19.000 0.222 0.000 0.811 321 A HN 1.083 nan 8.150 nan 0.000 0.451 322 V N -1.347 118.795 119.914 0.381 0.000 2.358 322 V HA -0.268 3.905 4.120 0.090 0.000 0.246 322 V C 2.472 178.800 176.094 0.390 0.000 1.047 322 V CA 1.914 64.542 62.300 0.546 0.000 1.035 322 V CB -0.980 31.080 31.823 0.395 0.000 0.658 322 V HN 0.692 nan 8.190 nan 0.000 0.452 323 C N -0.336 119.112 119.300 0.248 0.000 2.468 323 C HA -0.035 4.479 4.460 0.090 0.000 0.277 323 C C 2.699 177.753 174.990 0.106 0.000 1.400 323 C CA 0.186 59.297 59.018 0.155 0.000 1.770 323 C CB -0.856 26.976 27.740 0.154 0.000 1.905 323 C HN 0.538 nan 8.230 nan 0.000 0.519 324 Q N 0.560 120.413 119.800 0.088 0.000 2.245 324 Q HA 0.007 4.401 4.340 0.090 0.000 0.201 324 Q C 2.178 178.110 176.000 -0.112 0.000 0.955 324 Q CA 1.085 56.895 55.803 0.011 0.000 0.870 324 Q CB -0.185 28.564 28.738 0.019 0.000 0.945 324 Q HN 0.548 nan 8.270 nan 0.000 0.461 325 K N -1.681 118.586 120.400 -0.221 0.000 2.380 325 K HA 0.096 4.469 4.320 0.090 0.000 0.200 325 K C -0.205 176.012 176.600 -0.638 0.000 1.201 325 K CA 0.319 56.215 56.287 -0.651 0.000 0.916 325 K CB 0.977 32.634 32.500 -1.406 0.000 1.187 325 K HN 0.069 nan 8.250 nan 0.000 0.498 326 W N 2.051 123.386 121.300 0.059 0.000 2.706 326 W HA 0.299 4.986 4.660 0.044 0.000 0.346 326 W C 0.345 176.910 176.519 0.077 0.000 1.071 326 W CA -0.837 56.559 57.345 0.083 0.000 1.206 326 W CB 1.203 30.782 29.460 0.197 0.000 1.413 326 W HN -0.099 nan 8.180 nan 0.000 0.542 327 S N 0.876 116.775 115.700 0.331 0.000 2.632 327 S HA 0.354 4.878 4.470 0.090 0.000 0.271 327 S C 0.992 175.719 174.600 0.213 0.000 1.260 327 S CA -0.460 57.867 58.200 0.212 0.000 1.010 327 S CB 1.971 65.274 63.200 0.171 0.000 0.965 327 S HN 0.492 nan 8.310 nan 0.000 0.534 328 R N 1.042 121.609 120.500 0.112 0.000 2.091 328 R HA -0.111 4.283 4.340 0.090 0.000 0.238 328 R C 2.603 178.994 176.300 0.152 0.000 1.136 328 R CA 1.620 57.748 56.100 0.047 0.000 0.959 328 R CB -1.085 29.204 30.300 -0.019 0.000 0.856 328 R HN 0.850 nan 8.270 nan 0.000 0.437 329 A N 0.244 123.171 122.820 0.179 0.000 1.908 329 A HA -0.250 4.124 4.320 0.090 0.000 0.218 329 A C 2.005 179.769 177.584 0.300 0.000 1.181 329 A CA 1.509 53.660 52.037 0.190 0.000 0.627 329 A CB -0.746 18.334 19.000 0.135 0.000 0.818 329 A HN 0.474 nan 8.150 nan 0.000 0.445 330 Y N 0.293 120.699 120.300 0.176 0.000 2.163 330 Y HA -0.093 4.505 4.550 0.082 0.000 0.288 330 Y C 1.996 178.007 175.900 0.184 0.000 1.136 330 Y CA 1.461 59.681 58.100 0.200 0.000 1.147 330 Y CB -0.310 38.281 38.460 0.218 0.000 0.987 330 Y HN 0.259 nan 8.280 nan 0.000 0.509 331 I N -0.503 120.093 120.570 0.043 0.000 2.286 331 I HA -0.316 3.908 4.170 0.090 0.000 0.248 331 I C 2.411 178.471 176.117 -0.095 0.000 1.115 331 I CA 1.733 62.952 61.300 -0.134 0.000 1.392 331 I CB -0.585 37.376 38.000 -0.065 0.000 1.065 331 I HN 0.313 nan 8.210 nan 0.000 0.418 332 H N 0.489 119.529 119.070 -0.050 0.000 2.290 332 H HA -0.317 4.292 4.556 0.089 0.000 0.298 332 H C 2.399 177.712 175.328 -0.024 0.000 1.087 332 H CA 2.539 58.586 56.048 -0.002 0.000 1.291 332 H CB -0.213 29.613 29.762 0.108 0.000 1.369 332 H HN 0.446 nan 8.280 nan 0.000 0.492 333 H N -0.504 118.584 119.070 0.031 0.000 2.290 333 H HA -0.120 4.489 4.556 0.087 0.000 0.298 333 H C 2.072 177.284 175.328 -0.193 0.000 1.087 333 H CA 1.933 57.954 56.048 -0.045 0.000 1.291 333 H CB -0.535 29.244 29.762 0.027 0.000 1.369 333 H HN 0.347 nan 8.280 nan 0.000 0.492 334 L N 0.373 121.255 121.223 -0.568 0.000 1.990 334 L HA -0.186 4.208 4.340 0.090 0.000 0.213 334 L C 2.503 179.126 176.870 -0.413 0.000 1.072 334 L CA 1.448 55.929 54.840 -0.598 0.000 0.755 334 L CB -0.857 40.863 42.059 -0.564 0.000 0.889 334 L HN 0.478 nan 8.230 nan 0.000 0.432 335 I N -0.850 119.526 120.570 -0.323 0.000 2.252 335 I HA -0.229 3.995 4.170 0.090 0.000 0.245 335 I C 2.548 178.511 176.117 -0.257 0.000 1.102 335 I CA 1.038 62.189 61.300 -0.248 0.000 1.385 335 I CB -0.871 37.009 38.000 -0.200 0.000 1.064 335 I HN 0.355 nan 8.210 nan 0.000 0.414 336 R N 1.006 121.315 120.500 -0.318 0.000 2.120 336 R HA -0.064 4.330 4.340 0.090 0.000 0.234 336 R C 1.931 178.096 176.300 -0.226 0.000 1.123 336 R CA 1.362 57.297 56.100 -0.274 0.000 0.975 336 R CB -0.509 29.599 30.300 -0.320 0.000 0.866 336 R HN 0.309 nan 8.270 nan 0.000 0.446 337 A N 0.345 122.987 122.820 -0.298 0.000 2.259 337 A HA 0.243 4.617 4.320 0.090 0.000 0.208 337 A C 1.313 178.782 177.584 -0.190 0.000 1.201 337 A CA 0.673 52.562 52.037 -0.247 0.000 0.824 337 A CB -0.239 18.546 19.000 -0.359 0.000 0.838 337 A HN 0.432 nan 8.150 nan 0.000 0.485 338 G N -0.296 108.395 108.800 -0.182 0.000 2.203 338 G HA2 -0.237 3.777 3.960 0.090 0.000 0.263 338 G HA3 -0.237 3.777 3.960 0.090 0.000 0.263 338 G C -0.153 174.664 174.900 -0.138 0.000 1.012 338 G CA 0.346 45.363 45.100 -0.138 0.000 0.749 338 G HN 0.502 nan 8.290 nan 0.000 0.512 339 E N -0.493 119.595 120.200 -0.185 0.000 2.324 339 E HA 0.283 4.687 4.350 0.090 0.000 0.271 339 E C 1.891 178.406 176.600 -0.141 0.000 1.028 339 E CA -0.501 55.801 56.400 -0.164 0.000 0.890 339 E CB 0.524 30.096 29.700 -0.214 0.000 1.004 339 E HN 0.348 nan 8.360 nan 0.000 0.431 340 I N 2.621 123.131 120.570 -0.101 0.000 2.236 340 I HA -0.335 3.889 4.170 0.090 0.000 0.249 340 I C 2.183 178.237 176.117 -0.105 0.000 1.102 340 I CA 0.858 62.107 61.300 -0.086 0.000 1.365 340 I CB -0.217 37.748 38.000 -0.058 0.000 1.051 340 I HN 0.425 nan 8.210 nan 0.000 0.420 341 L N 1.010 122.158 121.223 -0.125 0.000 2.191 341 L HA -0.063 4.331 4.340 0.090 0.000 0.212 341 L C 2.290 179.031 176.870 -0.216 0.000 1.103 341 L CA 1.920 56.663 54.840 -0.161 0.000 0.769 341 L CB -1.027 40.936 42.059 -0.160 0.000 0.908 341 L HN 0.181 nan 8.230 nan 0.000 0.438 342 G N -0.792 107.870 108.800 -0.229 0.000 2.446 342 G HA2 -0.317 3.697 3.960 0.090 0.000 0.217 342 G HA3 -0.317 3.697 3.960 0.090 0.000 0.217 342 G C 1.621 176.427 174.900 -0.155 0.000 1.168 342 G CA 0.872 45.835 45.100 -0.228 0.000 0.771 342 G HN 0.610 nan 8.290 nan 0.000 0.551 343 A N 0.489 123.235 122.820 -0.122 0.000 1.908 343 A HA -0.012 4.362 4.320 0.090 0.000 0.218 343 A C 2.498 180.044 177.584 -0.063 0.000 1.181 343 A CA 2.012 54.000 52.037 -0.080 0.000 0.627 343 A CB -0.381 18.579 19.000 -0.066 0.000 0.818 343 A HN 0.401 nan 8.150 nan 0.000 0.445 344 M N -1.225 118.330 119.600 -0.076 0.000 2.086 344 M HA -0.140 4.394 4.480 0.090 0.000 0.261 344 M C 2.010 178.282 176.300 -0.046 0.000 1.067 344 M CA 1.288 56.555 55.300 -0.055 0.000 1.116 344 M CB -0.450 32.110 32.600 -0.066 0.000 1.348 344 M HN 0.324 nan 8.290 nan 0.000 0.407 345 L N -0.249 120.911 121.223 -0.106 0.000 2.005 345 L HA -0.151 4.243 4.340 0.090 0.000 0.207 345 L C 2.476 179.358 176.870 0.020 0.000 1.072 345 L CA 1.796 56.587 54.840 -0.081 0.000 0.744 345 L CB -0.972 40.951 42.059 -0.227 0.000 0.895 345 L HN 0.333 nan 8.230 nan 0.000 0.433 346 M N -1.254 118.339 119.600 -0.012 0.000 2.106 346 M HA -0.203 4.331 4.480 0.090 0.000 0.259 346 M C 2.198 178.554 176.300 0.093 0.000 1.068 346 M CA 1.839 57.164 55.300 0.041 0.000 1.100 346 M CB -1.638 30.952 32.600 -0.017 0.000 1.351 346 M HN 0.259 nan 8.290 nan 0.000 0.404 347 T N -0.177 114.406 114.554 0.048 0.000 2.812 347 T HA -0.144 4.260 4.350 0.090 0.000 0.264 347 T C 1.780 176.520 174.700 0.067 0.000 1.042 347 T CA 1.495 63.623 62.100 0.047 0.000 1.140 347 T CB -0.111 68.766 68.868 0.016 0.000 0.870 347 T HN 0.489 nan 8.240 nan 0.000 0.445 348 E N 0.250 120.501 120.200 0.084 0.000 2.077 348 E HA -0.248 4.155 4.350 0.090 0.000 0.193 348 E C 2.074 178.762 176.600 0.147 0.000 0.989 348 E CA 1.340 57.807 56.400 0.111 0.000 0.800 348 E CB -0.146 29.629 29.700 0.125 0.000 0.746 348 E HN 0.656 nan 8.360 nan 0.000 0.452 349 H N 0.575 119.711 119.070 0.110 0.000 2.319 349 H HA -0.089 4.518 4.556 0.085 0.000 0.299 349 H C 1.840 177.273 175.328 0.175 0.000 1.092 349 H CA 2.370 58.500 56.048 0.138 0.000 1.302 349 H CB -0.139 29.685 29.762 0.103 0.000 1.373 349 H HN 0.137 nan 8.280 nan 0.000 0.497 350 N N 0.249 118.927 118.700 -0.036 0.000 2.142 350 N HA -0.105 4.689 4.740 0.090 0.000 0.186 350 N C 1.911 177.437 175.510 0.028 0.000 1.023 350 N CA 1.225 54.280 53.050 0.008 0.000 0.852 350 N CB -0.149 38.447 38.487 0.182 0.000 0.998 350 N HN 0.367 nan 8.380 nan 0.000 0.424 351 I N 1.132 121.708 120.570 0.011 0.000 2.286 351 I HA -0.136 4.088 4.170 0.090 0.000 0.248 351 I C 2.187 178.351 176.117 0.078 0.000 1.115 351 I CA 0.605 61.924 61.300 0.033 0.000 1.392 351 I CB -1.389 36.647 38.000 0.061 0.000 1.065 351 I HN 0.010 nan 8.210 nan 0.000 0.418 352 A N 0.729 123.585 122.820 0.060 0.000 1.877 352 A HA -0.272 4.102 4.320 0.090 0.000 0.216 352 A C 2.320 179.922 177.584 0.028 0.000 1.186 352 A CA 1.479 53.559 52.037 0.071 0.000 0.620 352 A CB -1.138 17.925 19.000 0.104 0.000 0.822 352 A HN 0.374 nan 8.150 nan 0.000 0.443 353 F N -0.841 118.977 119.950 -0.221 0.000 2.095 353 F HA -0.235 4.344 4.527 0.085 0.000 0.298 353 F C 2.150 177.816 175.800 -0.223 0.000 1.104 353 F CA 2.015 59.846 58.000 -0.282 0.000 1.232 353 F CB -0.448 38.275 39.000 -0.461 0.000 0.987 353 F HN 0.299 nan 8.300 nan 0.000 0.475 354 Y N 0.764 120.901 120.300 -0.272 0.000 2.165 354 Y HA -0.262 4.342 4.550 0.089 0.000 0.286 354 Y C 2.624 178.316 175.900 -0.347 0.000 1.155 354 Y CA 1.839 59.652 58.100 -0.479 0.000 1.164 354 Y CB -0.759 37.266 38.460 -0.726 0.000 0.978 354 Y HN 0.151 nan 8.280 nan 0.000 0.513 355 Q N -0.025 119.770 119.800 -0.008 0.000 2.079 355 Q HA -0.203 4.191 4.340 0.090 0.000 0.200 355 Q C 2.165 178.142 176.000 -0.038 0.000 0.974 355 Q CA 1.364 57.187 55.803 0.034 0.000 0.840 355 Q CB -0.486 28.313 28.738 0.103 0.000 0.898 355 Q HN 0.619 nan 8.270 nan 0.000 0.430 356 Q N 0.156 119.914 119.800 -0.070 0.000 2.124 356 Q HA -0.155 4.239 4.340 0.090 0.000 0.202 356 Q C 2.169 178.120 176.000 -0.081 0.000 0.977 356 Q CA 1.015 56.802 55.803 -0.026 0.000 0.850 356 Q CB -0.161 28.609 28.738 0.054 0.000 0.901 356 Q HN 0.222 nan 8.270 nan 0.000 0.429 357 L N 0.017 121.081 121.223 -0.265 0.000 2.046 357 L HA -0.190 4.204 4.340 0.090 0.000 0.208 357 L C 2.032 178.755 176.870 -0.246 0.000 1.077 357 L CA 1.584 56.291 54.840 -0.223 0.000 0.747 357 L CB -0.276 41.446 42.059 -0.561 0.000 0.896 357 L HN 0.183 nan 8.230 nan 0.000 0.432 358 M N -0.821 118.652 119.600 -0.213 0.000 2.159 358 M HA -0.170 4.364 4.480 0.090 0.000 0.263 358 M C 2.319 178.534 176.300 -0.142 0.000 1.063 358 M CA 1.586 56.803 55.300 -0.139 0.000 1.110 358 M CB -1.440 31.152 32.600 -0.014 0.000 1.374 358 M HN 0.425 nan 8.290 nan 0.000 0.411 359 Q N 0.815 120.545 119.800 -0.117 0.000 2.079 359 Q HA -0.081 4.312 4.340 0.090 0.000 0.200 359 Q C 1.917 177.799 176.000 -0.196 0.000 0.974 359 Q CA 1.753 57.491 55.803 -0.108 0.000 0.840 359 Q CB -0.111 28.599 28.738 -0.047 0.000 0.898 359 Q HN 0.440 nan 8.270 nan 0.000 0.430 360 K N -0.331 119.903 120.400 -0.277 0.000 2.097 360 K HA -0.084 4.289 4.320 0.090 0.000 0.206 360 K C 2.039 178.203 176.600 -0.725 0.000 1.049 360 K CA 1.362 57.347 56.287 -0.502 0.000 0.933 360 K CB -0.135 31.988 32.500 -0.629 0.000 0.717 360 K HN 0.281 nan 8.250 nan 0.000 0.442 361 I N 0.582 120.785 120.570 -0.610 0.000 2.202 361 I HA -0.266 3.958 4.170 0.090 0.000 0.242 361 I C 2.380 178.268 176.117 -0.381 0.000 1.091 361 I CA 1.141 62.147 61.300 -0.490 0.000 1.368 361 I CB -0.148 37.654 38.000 -0.330 0.000 1.058 361 I HN 0.117 nan 8.210 nan 0.000 0.410 362 R N 0.664 121.002 120.500 -0.270 0.000 2.080 362 R HA -0.191 4.203 4.340 0.090 0.000 0.236 362 R C 1.946 178.145 176.300 -0.167 0.000 1.137 362 R CA 1.841 57.826 56.100 -0.192 0.000 0.943 362 R CB -0.515 29.715 30.300 -0.118 0.000 0.846 362 R HN 0.383 nan 8.270 nan 0.000 0.431 363 D N 0.179 120.479 120.400 -0.165 0.000 2.117 363 D HA -0.124 4.570 4.640 0.090 0.000 0.197 363 D C 2.060 178.298 176.300 -0.103 0.000 0.987 363 D CA 1.827 55.754 54.000 -0.121 0.000 0.829 363 D CB -0.268 40.463 40.800 -0.115 0.000 0.961 363 D HN 0.232 nan 8.370 nan 0.000 0.460 364 S N 0.286 115.904 115.700 -0.135 0.000 2.402 364 S HA -0.093 4.431 4.470 0.090 0.000 0.229 364 S C 2.227 176.857 174.600 0.051 0.000 1.021 364 S CA 0.450 58.642 58.200 -0.013 0.000 0.974 364 S CB -0.517 62.708 63.200 0.041 0.000 0.800 364 S HN 0.222 nan 8.310 nan 0.000 0.484 365 I N 2.656 123.195 120.570 -0.050 0.000 2.252 365 I HA -0.138 4.086 4.170 0.090 0.000 0.245 365 I C 2.748 178.846 176.117 -0.031 0.000 1.102 365 I CA 1.381 62.651 61.300 -0.050 0.000 1.385 365 I CB -0.467 37.404 38.000 -0.216 0.000 1.064 365 I HN 0.449 nan 8.210 nan 0.000 0.414 366 S N -0.147 115.519 115.700 -0.057 0.000 2.481 366 S HA -0.089 4.434 4.470 0.090 0.000 0.231 366 S C 1.502 176.089 174.600 -0.022 0.000 0.996 366 S CA 0.715 58.889 58.200 -0.043 0.000 0.942 366 S CB -0.370 62.798 63.200 -0.053 0.000 0.768 366 S HN 0.501 nan 8.310 nan 0.000 0.520 367 E N 0.845 121.038 120.200 -0.011 0.000 2.474 367 E HA 0.296 4.700 4.350 0.090 0.000 0.195 367 E C 0.910 177.523 176.600 0.023 0.000 1.039 367 E CA 0.012 56.413 56.400 0.002 0.000 0.881 367 E CB 0.049 29.748 29.700 -0.002 0.000 0.970 367 E HN 0.606 nan 8.360 nan 0.000 0.486 368 G N 2.775 111.598 108.800 0.037 0.000 2.305 368 G HA2 -0.347 3.667 3.960 0.090 0.000 0.287 368 G HA3 -0.347 3.667 3.960 0.090 0.000 0.287 368 G C 0.480 175.428 174.900 0.080 0.000 1.036 368 G CA 0.847 45.983 45.100 0.061 0.000 0.887 368 G HN 0.399 nan 8.290 nan 0.000 0.505 369 R N -1.545 119.018 120.500 0.105 0.000 2.629 369 R HA 0.440 4.834 4.340 0.090 0.000 0.408 369 R C 1.428 177.835 176.300 0.178 0.000 1.057 369 R CA -0.206 55.959 56.100 0.108 0.000 1.119 369 R CB -0.123 30.224 30.300 0.079 0.000 1.403 369 R HN 0.224 nan 8.270 nan 0.000 0.576 370 F N 1.562 121.545 119.950 0.055 0.000 2.216 370 F HA -0.064 4.516 4.527 0.089 0.000 0.300 370 F C 1.994 177.882 175.800 0.148 0.000 1.085 370 F CA 1.199 59.257 58.000 0.096 0.000 1.326 370 F CB -0.079 38.949 39.000 0.046 0.000 1.027 370 F HN 0.111 nan 8.300 nan 0.000 0.497 371 S N -0.192 115.459 115.700 -0.082 0.000 2.353 371 S HA -0.280 4.244 4.470 0.090 0.000 0.222 371 S C 2.012 176.530 174.600 -0.137 0.000 1.035 371 S CA 1.582 59.673 58.200 -0.181 0.000 1.025 371 S CB -0.440 62.730 63.200 -0.051 0.000 0.902 371 S HN 0.548 nan 8.310 nan 0.000 0.440 372 Q N 0.195 119.977 119.800 -0.031 0.000 2.124 372 Q HA -0.072 4.321 4.340 0.090 0.000 0.202 372 Q C 1.712 177.717 176.000 0.008 0.000 0.977 372 Q CA 1.633 57.433 55.803 -0.005 0.000 0.850 372 Q CB -0.666 28.090 28.738 0.030 0.000 0.901 372 Q HN 0.606 nan 8.270 nan 0.000 0.429 373 F N 0.259 120.166 119.950 -0.073 0.000 2.069 373 F HA -0.168 4.413 4.527 0.089 0.000 0.298 373 F C 1.903 177.684 175.800 -0.031 0.000 1.113 373 F CA 1.844 59.820 58.000 -0.041 0.000 1.214 373 F CB -0.883 38.127 39.000 0.015 0.000 0.978 373 F HN 0.117 nan 8.300 nan 0.000 0.474 374 A N 0.151 122.791 122.820 -0.300 0.000 1.883 374 A HA -0.284 4.090 4.320 0.090 0.000 0.217 374 A C 2.312 179.792 177.584 -0.173 0.000 1.186 374 A CA 1.924 53.751 52.037 -0.351 0.000 0.624 374 A CB -1.173 17.558 19.000 -0.448 0.000 0.822 374 A HN 0.684 nan 8.150 nan 0.000 0.444 375 Q N -0.657 119.058 119.800 -0.140 0.000 2.083 375 Q HA -0.213 4.181 4.340 0.090 0.000 0.198 375 Q C 1.213 177.167 176.000 -0.077 0.000 0.969 375 Q CA 1.728 57.491 55.803 -0.067 0.000 0.838 375 Q CB -0.248 28.461 28.738 -0.049 0.000 0.900 375 Q HN 0.545 nan 8.270 nan 0.000 0.436 376 D N 0.320 120.653 120.400 -0.113 0.000 2.117 376 D HA -0.152 4.542 4.640 0.090 0.000 0.197 376 D C 1.531 177.745 176.300 -0.145 0.000 0.987 376 D CA 1.029 54.966 54.000 -0.105 0.000 0.829 376 D CB -0.470 40.281 40.800 -0.082 0.000 0.961 376 D HN 0.304 nan 8.370 nan 0.000 0.460 377 F N 1.990 121.668 119.950 -0.454 0.000 2.026 377 F HA -0.201 4.380 4.527 0.089 0.000 0.296 377 F C 2.297 178.012 175.800 -0.142 0.000 1.133 377 F CA 1.683 59.424 58.000 -0.433 0.000 1.188 377 F CB -0.220 38.250 39.000 -0.884 0.000 0.968 377 F HN -0.211 nan 8.300 nan 0.000 0.476 378 R N 0.318 120.689 120.500 -0.215 0.000 2.105 378 R HA -0.160 4.234 4.340 0.090 0.000 0.239 378 R C 2.462 178.750 176.300 -0.021 0.000 1.135 378 R CA 1.263 57.313 56.100 -0.084 0.000 0.967 378 R CB -0.960 29.474 30.300 0.224 0.000 0.861 378 R HN 0.471 nan 8.270 nan 0.000 0.442 379 A N 1.109 123.906 122.820 -0.038 0.000 1.865 379 A HA -0.188 4.186 4.320 0.090 0.000 0.217 379 A C 2.162 179.729 177.584 -0.029 0.000 1.191 379 A CA 1.269 53.303 52.037 -0.004 0.000 0.623 379 A CB -0.450 18.541 19.000 -0.015 0.000 0.826 379 A HN 0.159 nan 8.150 nan 0.000 0.444 380 R N -2.337 118.117 120.500 -0.077 0.000 2.073 380 R HA -0.105 4.289 4.340 0.090 0.000 0.229 380 R C 2.037 178.277 176.300 -0.101 0.000 1.120 380 R CA 1.558 57.629 56.100 -0.048 0.000 0.967 380 R CB -0.426 29.877 30.300 0.006 0.000 0.862 380 R HN 0.639 nan 8.270 nan 0.000 0.436 381 Y N -0.152 119.866 120.300 -0.470 0.000 2.352 381 Y HA -0.071 4.532 4.550 0.088 0.000 0.292 381 Y C 0.064 175.572 175.900 -0.654 0.000 1.136 381 Y CA 0.996 58.676 58.100 -0.701 0.000 1.227 381 Y CB 0.144 37.753 38.460 -1.419 0.000 0.991 381 Y HN -0.141 nan 8.280 nan 0.000 0.545 382 F N 0.000 119.886 119.950 -0.107 0.000 2.286 382 F HA 0.000 4.582 4.527 0.091 0.000 0.279 382 F CA 0.000 57.939 58.000 -0.102 0.000 1.383 382 F CB 0.000 38.979 39.000 -0.035 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574