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 1wkd_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TASGGYQVMS DATA SEQUENCE LSSLTKQSEE GVTFKSHLDG SRHMLSPERS 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 0.000 176.315 176.300 0.026 0.000 0.893 11 R CA 0.000 56.106 56.100 0.011 0.000 0.921 11 R CB 0.000 30.304 30.300 0.006 0.000 0.687 12 P HA 0.075 nan 4.420 nan 0.000 0.274 12 P C -0.301 177.054 177.300 0.090 0.000 1.246 12 P CA -0.179 62.956 63.100 0.058 0.000 0.795 12 P CB 0.850 32.583 31.700 0.055 0.000 1.006 13 R N 0.284 120.860 120.500 0.126 0.000 2.092 13 R HA -0.013 4.377 4.340 0.084 0.000 0.231 13 R C -0.337 176.140 176.300 0.295 0.000 1.119 13 R CA 0.991 57.197 56.100 0.176 0.000 0.970 13 R CB -0.049 30.355 30.300 0.173 0.000 0.864 13 R HN 0.532 nan 8.270 nan 0.000 0.440 14 F N -0.735 119.268 119.950 0.089 0.000 2.656 14 F HA 0.250 4.827 4.527 0.083 0.000 0.326 14 F C -1.761 174.106 175.800 0.111 0.000 1.109 14 F CA -0.566 57.498 58.000 0.107 0.000 1.086 14 F CB 1.695 40.771 39.000 0.126 0.000 1.324 14 F HN -0.172 nan 8.300 nan 0.000 0.511 15 S N 6.455 122.012 115.700 -0.238 0.000 2.706 15 S HA 0.535 5.056 4.470 0.084 0.000 0.270 15 S C -2.028 172.457 174.600 -0.191 0.000 1.163 15 S CA -0.358 57.782 58.200 -0.100 0.000 1.042 15 S CB 0.487 63.670 63.200 -0.029 0.000 1.079 15 S HN 0.564 nan 8.310 nan 0.000 0.474 16 F N 4.467 124.254 119.950 -0.272 0.000 2.415 16 F HA 0.732 5.309 4.527 0.083 0.000 0.348 16 F C -0.330 175.407 175.800 -0.105 0.000 1.119 16 F CA -0.633 57.234 58.000 -0.222 0.000 1.069 16 F CB 1.470 40.391 39.000 -0.133 0.000 1.124 16 F HN 0.431 nan 8.300 nan 0.000 0.472 17 S N 7.255 122.636 115.700 -0.531 0.000 2.605 17 S HA 0.558 5.079 4.470 0.084 0.000 0.308 17 S C -0.465 173.732 174.600 -0.671 0.000 1.113 17 S CA -0.593 57.300 58.200 -0.513 0.000 1.049 17 S CB 1.114 64.167 63.200 -0.245 0.000 1.001 17 S HN 0.518 nan 8.310 nan 0.000 0.480 18 I N 2.867 123.052 120.570 -0.642 0.000 2.312 18 I HA 0.277 4.497 4.170 0.084 0.000 0.291 18 I C 1.162 177.130 176.117 -0.249 0.000 1.031 18 I CA -0.340 60.683 61.300 -0.461 0.000 1.293 18 I CB 1.277 39.052 38.000 -0.375 0.000 1.403 18 I HN 0.851 nan 8.210 nan 0.000 0.484 19 A N 5.511 128.220 122.820 -0.184 0.000 1.984 19 A HA 0.614 4.984 4.320 0.084 0.000 0.214 19 A C 0.950 178.479 177.584 -0.092 0.000 1.173 19 A CA 0.828 52.793 52.037 -0.120 0.000 0.673 19 A CB 0.184 19.126 19.000 -0.097 0.000 0.830 19 A HN 0.728 nan 8.150 nan 0.000 0.453 20 A N -0.955 121.811 122.820 -0.090 0.000 2.594 20 A HA 0.751 5.121 4.320 0.084 0.000 0.295 20 A C -0.702 176.846 177.584 -0.060 0.000 1.071 20 A CA -0.763 51.235 52.037 -0.065 0.000 0.685 20 A CB 1.091 20.058 19.000 -0.055 0.000 1.285 20 A HN 0.307 nan 8.150 nan 0.000 0.405 21 R N 0.105 120.582 120.500 -0.038 0.000 2.808 21 R HA 0.758 5.149 4.340 0.084 0.000 0.272 21 R C -1.226 175.076 176.300 0.003 0.000 0.995 21 R CA -0.714 55.372 56.100 -0.023 0.000 0.917 21 R CB 2.443 32.735 30.300 -0.013 0.000 1.217 21 R HN 0.769 nan 8.270 nan 0.000 0.471 22 E N 0.804 121.018 120.200 0.024 0.000 2.466 22 E HA 0.303 4.704 4.350 0.084 0.000 0.308 22 E C -0.159 176.495 176.600 0.089 0.000 0.933 22 E CA 0.214 56.654 56.400 0.067 0.000 0.800 22 E CB 0.937 30.708 29.700 0.118 0.000 1.434 22 E HN 0.799 nan 8.360 nan 0.000 0.389 23 G N 4.537 113.378 108.800 0.069 0.000 2.536 23 G HA2 -0.373 3.638 3.960 0.084 0.000 0.280 23 G HA3 -0.373 3.638 3.960 0.084 0.000 0.280 23 G C 0.578 175.514 174.900 0.060 0.000 1.152 23 G CA 0.396 45.538 45.100 0.070 0.000 0.970 23 G HN 0.530 nan 8.290 nan 0.000 0.549 24 K N 1.341 121.782 120.400 0.068 0.000 2.379 24 K HA 0.528 4.898 4.320 0.084 0.000 0.194 24 K C 1.330 177.962 176.600 0.052 0.000 1.031 24 K CA 0.555 56.877 56.287 0.059 0.000 1.037 24 K CB 0.380 32.913 32.500 0.054 0.000 0.824 24 K HN 0.775 nan 8.250 nan 0.000 0.516 25 A N 2.739 125.583 122.820 0.040 0.000 2.371 25 A HA 0.303 4.674 4.320 0.084 0.000 0.257 25 A C 0.095 177.643 177.584 -0.061 0.000 1.089 25 A CA -0.263 51.743 52.037 -0.052 0.000 0.794 25 A CB 0.327 19.224 19.000 -0.171 0.000 1.029 25 A HN 0.257 nan 8.150 nan 0.000 0.488 26 R N 0.317 120.766 120.500 -0.084 0.000 2.710 26 R HA 0.711 5.102 4.340 0.084 0.000 0.270 26 R C -1.606 174.653 176.300 -0.067 0.000 1.021 26 R CA -0.355 55.709 56.100 -0.061 0.000 0.889 26 R CB 1.085 31.376 30.300 -0.015 0.000 1.243 26 R HN 0.639 nan 8.270 nan 0.000 0.464 27 T N -0.300 114.211 114.554 -0.072 0.000 2.893 27 T HA 0.783 5.183 4.350 0.084 0.000 0.293 27 T C -0.539 174.120 174.700 -0.067 0.000 1.027 27 T CA 0.274 62.339 62.100 -0.058 0.000 0.988 27 T CB 1.585 70.399 68.868 -0.090 0.000 1.043 27 T HN 0.926 nan 8.240 nan 0.000 0.461 28 G N 1.833 110.618 108.800 -0.025 0.000 2.529 28 G HA2 0.660 4.671 3.960 0.084 0.000 0.238 28 G HA3 0.660 4.671 3.960 0.084 0.000 0.238 28 G C -0.853 174.049 174.900 0.003 0.000 1.207 28 G CA 0.050 45.098 45.100 -0.087 0.000 0.928 28 G HN 1.182 nan 8.290 nan 0.000 0.495 29 T N -1.883 112.666 114.554 -0.008 0.000 2.894 29 T HA 0.712 5.112 4.350 0.084 0.000 0.309 29 T C -1.169 173.599 174.700 0.112 0.000 1.208 29 T CA -0.544 61.585 62.100 0.049 0.000 1.016 29 T CB 1.923 70.782 68.868 -0.015 0.000 1.192 29 T HN 0.608 nan 8.240 nan 0.000 0.491 30 I N 1.488 122.094 120.570 0.059 0.000 2.410 30 I HA 0.378 4.599 4.170 0.084 0.000 0.286 30 I C -0.099 175.948 176.117 -0.117 0.000 1.009 30 I CA -0.671 60.578 61.300 -0.085 0.000 1.111 30 I CB 1.835 39.728 38.000 -0.177 0.000 1.262 30 I HN 0.684 nan 8.210 nan 0.000 0.443 31 E N 7.176 127.286 120.200 -0.149 0.000 2.174 31 E HA 0.599 5.000 4.350 0.084 0.000 0.282 31 E C -0.816 175.747 176.600 -0.061 0.000 0.992 31 E CA -0.316 56.037 56.400 -0.078 0.000 0.803 31 E CB 1.526 31.194 29.700 -0.052 0.000 1.090 31 E HN 0.451 nan 8.360 nan 0.000 0.396 32 M N 1.829 121.431 119.600 0.003 0.000 2.667 32 M HA 0.306 4.836 4.480 0.084 0.000 0.286 32 M C 0.709 177.038 176.300 0.048 0.000 1.270 32 M CA -0.836 54.503 55.300 0.066 0.000 0.826 32 M CB 1.778 34.444 32.600 0.109 0.000 1.743 32 M HN 0.263 nan 8.290 nan 0.000 0.460 33 K N 0.291 120.727 120.400 0.060 0.000 2.103 33 K HA -0.102 4.268 4.320 0.084 0.000 0.207 33 K C 1.514 178.115 176.600 0.002 0.000 1.048 33 K CA 1.537 57.841 56.287 0.028 0.000 0.930 33 K CB -0.012 32.505 32.500 0.028 0.000 0.716 33 K HN 0.454 nan 8.250 nan 0.000 0.444 34 R N -0.062 120.440 120.500 0.004 0.000 2.297 34 R HA 0.072 4.463 4.340 0.084 0.000 0.197 34 R C 0.489 176.777 176.300 -0.020 0.000 0.943 34 R CA 0.310 56.397 56.100 -0.023 0.000 1.038 34 R CB 0.731 31.020 30.300 -0.019 0.000 0.957 34 R HN 0.236 nan 8.270 nan 0.000 0.484 35 G N -0.698 108.103 108.800 0.000 0.000 2.336 35 G HA2 0.102 4.112 3.960 0.084 0.000 0.300 35 G HA3 0.102 4.112 3.960 0.084 0.000 0.300 35 G C -1.594 173.310 174.900 0.007 0.000 1.375 35 G CA -0.978 44.118 45.100 -0.006 0.000 0.885 35 G HN -0.099 nan 8.290 nan 0.000 0.599 36 V N 0.414 120.329 119.914 0.003 0.000 2.539 36 V HA 0.647 4.818 4.120 0.084 0.000 0.292 36 V C 0.194 176.302 176.094 0.023 0.000 1.045 36 V CA -0.467 61.835 62.300 0.003 0.000 0.945 36 V CB 1.460 33.281 31.823 -0.004 0.000 0.993 36 V HN 0.583 nan 8.190 nan 0.000 0.464 37 I N 4.614 125.198 120.570 0.023 0.000 2.411 37 I HA 0.464 4.684 4.170 0.084 0.000 0.284 37 I C 0.102 176.246 176.117 0.045 0.000 1.012 37 I CA -0.505 60.819 61.300 0.041 0.000 1.119 37 I CB 1.424 39.442 38.000 0.031 0.000 1.261 37 I HN 0.491 nan 8.210 nan 0.000 0.448 38 R N 3.934 124.464 120.500 0.049 0.000 2.340 38 R HA 0.434 4.824 4.340 0.084 0.000 0.300 38 R C -0.074 176.265 176.300 0.065 0.000 1.069 38 R CA -0.229 55.899 56.100 0.046 0.000 0.984 38 R CB 1.012 31.332 30.300 0.033 0.000 1.003 38 R HN 0.637 nan 8.270 nan 0.000 0.459 39 T N 0.533 115.135 114.554 0.079 0.000 2.908 39 T HA 0.439 4.840 4.350 0.084 0.000 0.290 39 T C -2.617 172.119 174.700 0.059 0.000 1.034 39 T CA -2.859 59.299 62.100 0.096 0.000 1.010 39 T CB 2.174 71.136 68.868 0.156 0.000 1.068 39 T HN 0.185 nan 8.240 nan 0.000 0.481 40 P HA 0.382 nan 4.420 nan 0.000 0.265 40 P C -1.015 176.385 177.300 0.167 0.000 1.193 40 P CA 0.057 63.241 63.100 0.139 0.000 0.765 40 P CB 0.321 32.108 31.700 0.144 0.000 0.823 41 A N 3.500 126.455 122.820 0.225 0.000 2.374 41 A HA 0.735 5.105 4.320 0.084 0.000 0.317 41 A C -1.538 176.251 177.584 0.343 0.000 1.094 41 A CA -0.487 51.675 52.037 0.209 0.000 0.765 41 A CB 0.807 19.870 19.000 0.105 0.000 1.268 41 A HN 0.473 nan 8.150 nan 0.000 0.438 42 F N 1.905 121.944 119.950 0.148 0.000 2.507 42 F HA 0.712 5.287 4.527 0.080 0.000 0.325 42 F C -0.529 175.313 175.800 0.070 0.000 1.116 42 F CA -0.858 57.241 58.000 0.165 0.000 0.930 42 F CB 1.729 40.819 39.000 0.150 0.000 1.146 42 F HN 0.490 nan 8.300 nan 0.000 0.447 43 M N 8.103 127.330 119.600 -0.623 0.000 2.066 43 M HA 0.382 4.912 4.480 0.084 0.000 0.340 43 M C -2.523 173.370 176.300 -0.680 0.000 1.053 43 M CA -1.813 53.191 55.300 -0.492 0.000 0.983 43 M CB 1.228 33.601 32.600 -0.379 0.000 1.520 43 M HN 0.322 nan 8.290 nan 0.000 0.428 44 P HA 0.062 nan 4.420 nan 0.000 0.269 44 P C -0.780 176.348 177.300 -0.287 0.000 1.215 44 P CA -0.251 62.708 63.100 -0.235 0.000 0.780 44 P CB 0.577 32.191 31.700 -0.143 0.000 0.898 45 V N 2.914 122.699 119.914 -0.214 0.000 2.383 45 V HA 0.482 4.652 4.120 0.084 0.000 0.275 45 V C 0.974 176.967 176.094 -0.168 0.000 1.036 45 V CA -0.126 62.063 62.300 -0.185 0.000 0.889 45 V CB 1.000 32.744 31.823 -0.133 0.000 0.985 45 V HN 0.712 nan 8.190 nan 0.000 0.459 46 G N 2.823 111.513 108.800 -0.184 0.000 2.655 46 G HA2 0.391 4.401 3.960 0.084 0.000 0.334 46 G HA3 0.391 4.401 3.960 0.084 0.000 0.334 46 G C 0.662 175.489 174.900 -0.122 0.000 1.099 46 G CA -0.090 44.911 45.100 -0.164 0.000 1.075 46 G HN 0.672 nan 8.290 nan 0.000 0.463 47 T N 2.380 116.857 114.554 -0.127 0.000 2.588 47 T HA -0.041 4.359 4.350 0.084 0.000 0.261 47 T C 1.906 176.555 174.700 -0.086 0.000 1.069 47 T CA 1.578 63.577 62.100 -0.169 0.000 1.172 47 T CB 0.022 68.738 68.868 -0.253 0.000 0.863 47 T HN 0.592 nan 8.240 nan 0.000 0.408 48 A N 0.498 123.286 122.820 -0.053 0.000 3.245 48 A HA 0.708 5.079 4.320 0.084 0.000 0.282 48 A C 1.007 178.609 177.584 0.031 0.000 1.417 48 A CA 0.171 52.221 52.037 0.021 0.000 1.149 48 A CB -1.223 17.794 19.000 0.029 0.000 1.155 48 A HN 1.063 nan 8.150 nan 0.000 0.602 49 A N -0.309 122.530 122.820 0.032 0.000 2.822 49 A HA -0.058 4.313 4.320 0.084 0.000 0.287 49 A C 0.582 178.140 177.584 -0.044 0.000 1.479 49 A CA 1.477 53.535 52.037 0.036 0.000 0.779 49 A CB -2.143 16.964 19.000 0.178 0.000 1.022 49 A HN 2.157 nan 8.150 nan 0.000 0.532 50 T N -1.656 112.856 114.554 -0.070 0.000 3.225 50 T HA 0.440 4.840 4.350 0.084 0.000 0.356 50 T C -0.740 173.900 174.700 -0.100 0.000 1.460 50 T CA 0.301 62.349 62.100 -0.086 0.000 1.126 50 T CB 1.176 70.000 68.868 -0.073 0.000 1.321 50 T HN 1.168 nan 8.240 nan 0.000 0.478 51 V N 6.732 126.577 119.914 -0.115 0.000 2.405 51 V HA 0.306 4.476 4.120 0.084 0.000 0.264 51 V C 0.840 176.888 176.094 -0.077 0.000 1.048 51 V CA -0.485 61.745 62.300 -0.117 0.000 0.966 51 V CB 0.519 32.254 31.823 -0.146 0.000 1.015 51 V HN 0.814 nan 8.190 nan 0.000 0.477 52 K N 4.721 125.079 120.400 -0.069 0.000 2.472 52 K HA -0.072 4.299 4.320 0.084 0.000 0.269 52 K C 1.203 177.778 176.600 -0.041 0.000 1.056 52 K CA 0.871 57.126 56.287 -0.052 0.000 1.158 52 K CB -0.107 32.364 32.500 -0.048 0.000 0.821 52 K HN 1.145 nan 8.250 nan 0.000 0.486 53 A N 2.383 125.180 122.820 -0.039 0.000 2.861 53 A HA -0.210 4.160 4.320 0.084 0.000 0.261 53 A C -0.108 177.463 177.584 -0.022 0.000 1.351 53 A CA 1.016 53.033 52.037 -0.033 0.000 0.904 53 A CB -1.876 17.101 19.000 -0.038 0.000 1.076 53 A HN 0.579 nan 8.150 nan 0.000 0.729 54 L N -1.067 120.145 121.223 -0.018 0.000 2.381 54 L HA 0.463 4.853 4.340 0.084 0.000 0.268 54 L C 0.443 177.319 176.870 0.010 0.000 0.997 54 L CA -0.862 53.980 54.840 0.003 0.000 0.818 54 L CB 1.927 43.992 42.059 0.009 0.000 1.310 54 L HN 0.249 nan 8.230 nan 0.000 0.416 55 K N 2.318 122.737 120.400 0.033 0.000 2.202 55 K HA 0.211 4.582 4.320 0.084 0.000 0.264 55 K C -1.692 174.961 176.600 0.088 0.000 1.010 55 K CA -1.488 54.827 56.287 0.047 0.000 0.940 55 K CB 1.220 33.751 32.500 0.051 0.000 0.983 55 K HN 0.227 nan 8.250 nan 0.000 0.475 56 P HA -0.244 nan 4.420 nan 0.000 0.216 56 P C 0.815 178.279 177.300 0.274 0.000 1.150 56 P CA 1.302 64.560 63.100 0.264 0.000 0.837 56 P CB 0.125 32.020 31.700 0.324 0.000 0.786 57 E N -1.009 119.287 120.200 0.160 0.000 2.153 57 E HA -0.151 4.250 4.350 0.084 0.000 0.194 57 E C 1.252 177.931 176.600 0.133 0.000 0.988 57 E CA 1.552 58.025 56.400 0.122 0.000 0.811 57 E CB -1.499 28.247 29.700 0.075 0.000 0.746 57 E HN 0.156 nan 8.360 nan 0.000 0.466 58 T N 1.086 115.715 114.554 0.125 0.000 2.904 58 T HA -0.048 4.352 4.350 0.084 0.000 0.267 58 T C 2.053 176.833 174.700 0.133 0.000 1.059 58 T CA 1.118 63.288 62.100 0.116 0.000 1.137 58 T CB -0.056 68.867 68.868 0.093 0.000 0.879 58 T HN 0.041 nan 8.240 nan 0.000 0.467 59 V N 1.581 121.589 119.914 0.157 0.000 2.358 59 V HA -0.090 4.081 4.120 0.084 0.000 0.246 59 V C 2.642 178.889 176.094 0.256 0.000 1.047 59 V CA 1.398 63.793 62.300 0.158 0.000 1.035 59 V CB -0.503 31.377 31.823 0.094 0.000 0.658 59 V HN 0.216 nan 8.190 nan 0.000 0.452 60 R N 1.194 121.900 120.500 0.344 0.000 2.092 60 R HA -0.004 4.387 4.340 0.084 0.000 0.231 60 R C 2.125 178.523 176.300 0.163 0.000 1.119 60 R CA 1.708 57.974 56.100 0.276 0.000 0.970 60 R CB -1.006 29.378 30.300 0.140 0.000 0.864 60 R HN 0.432 nan 8.270 nan 0.000 0.440 61 A N -0.430 122.474 122.820 0.139 0.000 1.933 61 A HA -0.159 4.211 4.320 0.084 0.000 0.218 61 A C 2.093 179.748 177.584 0.117 0.000 1.175 61 A CA 2.088 54.191 52.037 0.110 0.000 0.628 61 A CB -1.208 17.855 19.000 0.105 0.000 0.814 61 A HN 0.600 nan 8.150 nan 0.000 0.444 62 T N -4.232 110.401 114.554 0.132 0.000 3.051 62 T HA 0.317 4.717 4.350 0.084 0.000 0.269 62 T C 1.399 176.174 174.700 0.125 0.000 1.127 62 T CA 1.409 63.586 62.100 0.129 0.000 1.107 62 T CB -0.114 68.829 68.868 0.125 0.000 0.898 62 T HN 1.716 nan 8.240 nan 0.000 0.517 63 G N 0.584 109.464 108.800 0.133 0.000 2.192 63 G HA2 0.087 4.098 3.960 0.084 0.000 0.193 63 G HA3 0.087 4.098 3.960 0.084 0.000 0.193 63 G C 0.254 175.244 174.900 0.150 0.000 0.999 63 G CA -0.189 44.985 45.100 0.123 0.000 0.659 63 G HN 1.113 nan 8.290 nan 0.000 0.503 64 A N 0.423 123.358 122.820 0.192 0.000 2.520 64 A HA 0.517 4.888 4.320 0.084 0.000 0.245 64 A C 1.011 178.773 177.584 0.296 0.000 1.072 64 A CA 1.040 53.212 52.037 0.224 0.000 0.761 64 A CB 0.274 19.392 19.000 0.197 0.000 1.004 64 A HN 0.176 nan 8.150 nan 0.000 0.499 65 D N 0.686 121.230 120.400 0.240 0.000 2.392 65 D HA 0.219 4.909 4.640 0.084 0.000 0.206 65 D C 0.251 176.757 176.300 0.344 0.000 1.046 65 D CA 0.757 54.899 54.000 0.236 0.000 0.865 65 D CB 0.457 41.337 40.800 0.132 0.000 0.969 65 D HN 0.584 nan 8.370 nan 0.000 0.509 66 I N 0.440 121.189 120.570 0.297 0.000 2.918 66 I HA 0.325 4.546 4.170 0.084 0.000 0.301 66 I C -1.734 174.336 176.117 -0.077 0.000 1.312 66 I CA -1.006 60.426 61.300 0.221 0.000 1.007 66 I CB 2.344 40.386 38.000 0.069 0.000 1.281 66 I HN -0.222 nan 8.210 nan 0.000 0.440 67 I N 3.324 123.717 120.570 -0.296 0.000 3.108 67 I HA 0.593 4.814 4.170 0.084 0.000 0.312 67 I C -1.913 173.999 176.117 -0.341 0.000 1.095 67 I CA -0.970 60.047 61.300 -0.472 0.000 1.000 67 I CB 2.151 39.643 38.000 -0.847 0.000 1.229 67 I HN 0.585 nan 8.210 nan 0.000 0.454 68 L N 2.150 123.191 121.223 -0.304 0.000 2.317 68 L HA 0.841 5.232 4.340 0.084 0.000 0.281 68 L C 0.035 176.802 176.870 -0.173 0.000 1.024 68 L CA -0.147 54.563 54.840 -0.216 0.000 0.810 68 L CB 1.508 43.454 42.059 -0.188 0.000 1.240 68 L HN 0.918 nan 8.230 nan 0.000 0.427 69 G N 2.589 111.321 108.800 -0.114 0.000 2.432 69 G HA2 0.374 4.384 3.960 0.084 0.000 0.331 69 G HA3 0.374 4.384 3.960 0.084 0.000 0.331 69 G C -1.235 173.673 174.900 0.013 0.000 1.170 69 G CA -0.682 44.381 45.100 -0.062 0.000 0.943 69 G HN 0.733 nan 8.290 nan 0.000 0.483 70 N N 0.521 119.261 118.700 0.068 0.000 2.426 70 N HA 0.303 5.093 4.740 0.084 0.000 0.275 70 N C 0.859 176.478 175.510 0.182 0.000 1.019 70 N CA -0.473 52.686 53.050 0.182 0.000 0.941 70 N CB 1.739 40.421 38.487 0.324 0.000 1.123 70 N HN 0.372 nan 8.380 nan 0.000 0.486 71 T N 0.577 115.235 114.554 0.174 0.000 3.014 71 T HA -0.103 4.298 4.350 0.084 0.000 0.263 71 T C 1.221 176.008 174.700 0.145 0.000 1.078 71 T CA 0.718 62.903 62.100 0.143 0.000 1.135 71 T CB -0.209 68.746 68.868 0.145 0.000 0.895 71 T HN 0.500 nan 8.240 nan 0.000 0.480 72 Y N 2.092 122.400 120.300 0.013 0.000 2.117 72 Y HA -0.143 4.457 4.550 0.083 0.000 0.277 72 Y C 2.574 178.435 175.900 -0.066 0.000 1.104 72 Y CA 1.380 59.420 58.100 -0.100 0.000 1.089 72 Y CB -0.660 37.610 38.460 -0.317 0.000 0.999 72 Y HN 0.242 nan 8.280 nan 0.000 0.480 73 H N 0.416 119.608 119.070 0.204 0.000 2.260 73 H HA -0.284 4.324 4.556 0.086 0.000 0.288 73 H C 2.415 177.752 175.328 0.015 0.000 1.094 73 H CA 2.443 58.560 56.048 0.115 0.000 1.197 73 H CB -1.028 28.831 29.762 0.162 0.000 1.346 73 H HN 0.382 nan 8.280 nan 0.000 0.486 74 L N 0.575 121.895 121.223 0.163 0.000 2.187 74 L HA -0.200 4.191 4.340 0.084 0.000 0.213 74 L C 2.925 179.797 176.870 0.003 0.000 1.100 74 L CA 1.266 56.152 54.840 0.077 0.000 0.765 74 L CB -0.386 41.718 42.059 0.075 0.000 0.904 74 L HN 0.314 nan 8.230 nan 0.000 0.437 75 M N -0.721 118.863 119.600 -0.027 0.000 2.319 75 M HA -0.140 4.390 4.480 0.084 0.000 0.265 75 M C 1.850 178.086 176.300 -0.108 0.000 1.068 75 M CA 1.721 56.982 55.300 -0.065 0.000 1.118 75 M CB 0.034 32.605 32.600 -0.049 0.000 1.395 75 M HN 0.152 nan 8.290 nan 0.000 0.435 76 L N 0.561 121.699 121.223 -0.142 0.000 2.127 76 L HA 0.100 4.490 4.340 0.084 0.000 0.203 76 L C 0.892 177.709 176.870 -0.089 0.000 1.080 76 L CA 0.419 55.167 54.840 -0.155 0.000 0.768 76 L CB -0.263 41.660 42.059 -0.225 0.000 0.924 76 L HN 0.395 nan 8.230 nan 0.000 0.444 77 R N -0.174 120.301 120.500 -0.041 0.000 2.515 77 R HA 0.325 4.716 4.340 0.084 0.000 0.291 77 R C -2.658 173.662 176.300 0.033 0.000 1.046 77 R CA -1.380 54.717 56.100 -0.004 0.000 0.914 77 R CB 1.258 31.565 30.300 0.013 0.000 1.191 77 R HN -0.271 nan 8.270 nan 0.000 0.435 78 P HA 0.149 nan 4.420 nan 0.000 0.261 78 P C -0.110 177.152 177.300 -0.064 0.000 1.268 78 P CA 0.357 63.451 63.100 -0.011 0.000 0.833 78 P CB 0.835 32.539 31.700 0.006 0.000 1.231 79 G N 0.176 108.933 108.800 -0.072 0.000 3.069 79 G HA2 0.054 4.065 3.960 0.084 0.000 0.686 79 G HA3 0.054 4.065 3.960 0.084 0.000 0.686 79 G C 0.712 175.549 174.900 -0.105 0.000 1.161 79 G CA -0.463 44.585 45.100 -0.086 0.000 0.804 79 G HN 0.165 nan 8.290 nan 0.000 0.608 80 A N 1.571 124.342 122.820 -0.082 0.000 1.873 80 A HA -0.020 4.351 4.320 0.084 0.000 0.218 80 A C 2.154 179.680 177.584 -0.095 0.000 1.193 80 A CA 2.596 54.586 52.037 -0.078 0.000 0.629 80 A CB -0.456 18.516 19.000 -0.047 0.000 0.826 80 A HN 0.984 nan 8.150 nan 0.000 0.447 81 E N -0.772 119.379 120.200 -0.081 0.000 2.085 81 E HA -0.180 4.221 4.350 0.084 0.000 0.194 81 E C 2.173 178.712 176.600 -0.101 0.000 0.994 81 E CA 1.447 57.801 56.400 -0.076 0.000 0.801 81 E CB -0.246 29.419 29.700 -0.058 0.000 0.743 81 E HN 0.630 nan 8.360 nan 0.000 0.453 82 R N 0.454 120.883 120.500 -0.118 0.000 2.080 82 R HA -0.144 4.246 4.340 0.084 0.000 0.236 82 R C 2.224 178.388 176.300 -0.227 0.000 1.137 82 R CA 1.594 57.606 56.100 -0.147 0.000 0.943 82 R CB -0.386 29.828 30.300 -0.145 0.000 0.846 82 R HN 0.180 nan 8.270 nan 0.000 0.431 83 I N 0.699 121.085 120.570 -0.307 0.000 2.208 83 I HA -0.281 3.939 4.170 0.084 0.000 0.245 83 I C 2.586 178.557 176.117 -0.242 0.000 1.097 83 I CA 1.313 62.352 61.300 -0.434 0.000 1.363 83 I CB -0.442 37.313 38.000 -0.408 0.000 1.051 83 I HN 0.366 nan 8.210 nan 0.000 0.413 84 A N 0.731 123.453 122.820 -0.164 0.000 1.883 84 A HA -0.302 4.069 4.320 0.084 0.000 0.217 84 A C 2.396 179.923 177.584 -0.095 0.000 1.186 84 A CA 2.154 54.119 52.037 -0.120 0.000 0.624 84 A CB -0.648 18.285 19.000 -0.111 0.000 0.822 84 A HN 0.367 nan 8.150 nan 0.000 0.444 85 K N -1.026 119.317 120.400 -0.094 0.000 2.103 85 K HA -0.139 4.231 4.320 0.084 0.000 0.207 85 K C 1.425 177.992 176.600 -0.055 0.000 1.048 85 K CA 1.358 57.605 56.287 -0.066 0.000 0.930 85 K CB -0.203 32.259 32.500 -0.063 0.000 0.716 85 K HN 0.319 nan 8.250 nan 0.000 0.444 86 L N -0.551 120.621 121.223 -0.084 0.000 2.478 86 L HA 0.099 4.490 4.340 0.084 0.000 0.223 86 L C 1.442 178.314 176.870 0.005 0.000 1.140 86 L CA 1.637 56.454 54.840 -0.040 0.000 0.842 86 L CB 0.273 42.279 42.059 -0.088 0.000 0.953 86 L HN 0.552 nan 8.230 nan 0.000 0.452 87 G N -2.274 106.515 108.800 -0.019 0.000 2.198 87 G HA2 0.195 4.205 3.960 0.084 0.000 0.156 87 G HA3 0.195 4.205 3.960 0.084 0.000 0.156 87 G C 0.619 175.537 174.900 0.031 0.000 1.012 87 G CA -0.259 44.849 45.100 0.015 0.000 0.692 87 G HN 0.811 nan 8.290 nan 0.000 0.492 88 G N -1.453 107.348 108.800 0.002 0.000 2.663 88 G HA2 0.198 4.208 3.960 0.084 0.000 0.686 88 G HA3 0.198 4.208 3.960 0.084 0.000 0.686 88 G C 0.450 175.426 174.900 0.125 0.000 1.246 88 G CA -0.120 45.006 45.100 0.044 0.000 0.795 88 G HN 1.409 nan 8.290 nan 0.000 0.627 89 L N 0.915 122.215 121.223 0.128 0.000 2.013 89 L HA -0.016 4.375 4.340 0.084 0.000 0.212 89 L C 2.631 179.619 176.870 0.196 0.000 1.073 89 L CA 3.310 58.245 54.840 0.158 0.000 0.753 89 L CB -1.139 40.943 42.059 0.039 0.000 0.890 89 L HN 0.798 nan 8.230 nan 0.000 0.432 90 H N -1.535 117.635 119.070 0.167 0.000 2.265 90 H HA -0.188 4.418 4.556 0.083 0.000 0.293 90 H C 2.570 177.996 175.328 0.163 0.000 1.089 90 H CA 2.237 58.395 56.048 0.182 0.000 1.244 90 H CB -0.700 29.139 29.762 0.128 0.000 1.355 90 H HN 0.441 nan 8.280 nan 0.000 0.485 91 S N -0.470 115.398 115.700 0.279 0.000 2.382 91 S HA -0.188 4.332 4.470 0.084 0.000 0.228 91 S C 2.064 176.794 174.600 0.217 0.000 1.027 91 S CA 1.094 59.410 58.200 0.193 0.000 0.991 91 S CB -0.507 62.782 63.200 0.149 0.000 0.823 91 S HN 0.356 nan 8.310 nan 0.000 0.469 92 F N 3.049 123.040 119.950 0.069 0.000 2.102 92 F HA -0.036 4.547 4.527 0.092 0.000 0.298 92 F C 2.183 178.010 175.800 0.046 0.000 1.105 92 F CA 2.132 60.159 58.000 0.044 0.000 1.239 92 F CB -0.544 38.474 39.000 0.030 0.000 0.991 92 F HN 0.421 nan 8.300 nan 0.000 0.474 93 M N -1.630 118.007 119.600 0.062 0.000 2.509 93 M HA 0.402 4.932 4.480 0.084 0.000 0.250 93 M C 1.341 177.665 176.300 0.040 0.000 1.132 93 M CA 1.079 56.349 55.300 -0.050 0.000 1.080 93 M CB 0.112 32.712 32.600 0.000 0.000 1.408 93 M HN 0.195 nan 8.290 nan 0.000 0.484 94 G N 1.231 110.097 108.800 0.110 0.000 2.142 94 G HA2 -0.232 3.778 3.960 0.084 0.000 0.225 94 G HA3 -0.232 3.778 3.960 0.084 0.000 0.225 94 G C -0.768 174.258 174.900 0.209 0.000 1.015 94 G CA 0.053 45.224 45.100 0.119 0.000 0.716 94 G HN 0.737 nan 8.290 nan 0.000 0.508 95 W N 1.937 123.256 121.300 0.031 0.000 2.362 95 W HA 0.495 5.195 4.660 0.067 0.000 0.316 95 W C 0.140 176.742 176.519 0.138 0.000 1.024 95 W CA -0.089 57.279 57.345 0.038 0.000 1.270 95 W CB 1.238 30.682 29.460 -0.027 0.000 1.273 95 W HN 0.273 nan 8.180 nan 0.000 0.424 96 D N 3.668 123.872 120.400 -0.327 0.000 2.349 96 D HA 0.059 4.749 4.640 0.084 0.000 0.214 96 D C 0.466 176.609 176.300 -0.262 0.000 1.063 96 D CA 0.152 54.048 54.000 -0.173 0.000 0.847 96 D CB 0.356 41.063 40.800 -0.155 0.000 0.933 96 D HN 0.245 nan 8.370 nan 0.000 0.513 97 R N 0.641 120.724 120.500 -0.695 0.000 2.606 97 R HA 0.449 4.840 4.340 0.084 0.000 0.249 97 R C -2.294 174.154 176.300 0.248 0.000 1.127 97 R CA -1.862 54.056 56.100 -0.304 0.000 1.133 97 R CB -0.062 29.958 30.300 -0.466 0.000 1.243 97 R HN 0.024 nan 8.270 nan 0.000 0.558 98 P HA 0.033 nan 4.420 nan 0.000 0.268 98 P C -0.564 177.004 177.300 0.446 0.000 1.208 98 P CA 0.690 64.012 63.100 0.370 0.000 0.777 98 P CB 0.572 32.392 31.700 0.201 0.000 0.875 99 I N 1.527 122.261 120.570 0.274 0.000 2.569 99 I HA 0.341 4.561 4.170 0.084 0.000 0.290 99 I C -0.178 175.930 176.117 -0.015 0.000 1.088 99 I CA -1.011 60.318 61.300 0.048 0.000 1.047 99 I CB 2.360 40.305 38.000 -0.092 0.000 1.237 99 I HN 0.198 nan 8.210 nan 0.000 0.421 100 L N 6.248 127.403 121.223 -0.114 0.000 2.317 100 L HA 0.657 5.048 4.340 0.084 0.000 0.281 100 L C -0.262 176.538 176.870 -0.118 0.000 1.024 100 L CA -0.007 54.730 54.840 -0.171 0.000 0.810 100 L CB 1.720 43.592 42.059 -0.312 0.000 1.240 100 L HN 0.708 nan 8.230 nan 0.000 0.427 101 T N 2.310 116.822 114.554 -0.070 0.000 2.807 101 T HA 0.782 5.183 4.350 0.084 0.000 0.279 101 T C 0.063 174.775 174.700 0.019 0.000 0.993 101 T CA -0.577 61.515 62.100 -0.014 0.000 0.970 101 T CB 1.607 70.490 68.868 0.025 0.000 0.950 101 T HN 0.799 nan 8.240 nan 0.000 0.441 102 A N 2.290 125.140 122.820 0.050 0.000 2.406 102 A HA 0.486 4.857 4.320 0.084 0.000 0.243 102 A C 1.673 179.327 177.584 0.116 0.000 1.082 102 A CA -0.040 52.046 52.037 0.082 0.000 0.786 102 A CB -0.048 19.010 19.000 0.096 0.000 1.029 102 A HN 1.379 nan 8.150 nan 0.000 0.495 103 S N 0.570 116.350 115.700 0.134 0.000 2.453 103 S HA 0.286 4.807 4.470 0.084 0.000 0.231 103 S C 1.488 176.263 174.600 0.291 0.000 1.005 103 S CA 1.316 59.650 58.200 0.223 0.000 0.949 103 S CB -0.250 63.096 63.200 0.244 0.000 0.774 103 S HN 2.611 nan 8.310 nan 0.000 0.510 104 G N 0.292 109.220 108.800 0.213 0.000 2.254 104 G HA2 -0.216 3.794 3.960 0.084 0.000 0.225 104 G HA3 -0.216 3.794 3.960 0.084 0.000 0.225 104 G C 1.137 176.116 174.900 0.133 0.000 1.003 104 G CA 0.131 45.359 45.100 0.214 0.000 0.622 104 G HN 1.036 nan 8.290 nan 0.000 0.507 105 G N -0.009 108.868 108.800 0.129 0.000 2.469 105 G HA2 -0.132 3.878 3.960 0.084 0.000 0.220 105 G HA3 -0.132 3.878 3.960 0.084 0.000 0.220 105 G C 1.420 176.260 174.900 -0.101 0.000 1.136 105 G CA 1.915 46.968 45.100 -0.079 0.000 0.759 105 G HN 0.754 nan 8.290 nan 0.000 0.562 106 Y N 1.220 121.418 120.300 -0.169 0.000 2.163 106 Y HA -0.087 4.513 4.550 0.084 0.000 0.288 106 Y C 3.035 178.790 175.900 -0.242 0.000 1.136 106 Y CA 2.062 60.060 58.100 -0.170 0.000 1.147 106 Y CB -0.119 38.269 38.460 -0.120 0.000 0.987 106 Y HN 0.230 nan 8.280 nan 0.000 0.509 107 Q N -0.480 119.154 119.800 -0.277 0.000 2.224 107 Q HA -0.095 4.296 4.340 0.084 0.000 0.203 107 Q C 2.356 177.721 176.000 -1.058 0.000 0.970 107 Q CA 1.448 56.905 55.803 -0.577 0.000 0.865 107 Q CB -0.608 27.860 28.738 -0.451 0.000 0.922 107 Q HN 0.383 nan 8.270 nan 0.000 0.445 108 V N 0.623 119.934 119.914 -1.004 0.000 2.255 108 V HA -0.280 3.890 4.120 0.084 0.000 0.247 108 V C 2.083 177.818 176.094 -0.597 0.000 1.051 108 V CA 2.052 63.733 62.300 -1.030 0.000 1.018 108 V CB -0.519 30.934 31.823 -0.616 0.000 0.641 108 V HN 0.501 nan 8.190 nan 0.000 0.445 109 M N -0.570 118.774 119.600 -0.427 0.000 2.549 109 M HA -0.117 4.414 4.480 0.084 0.000 0.260 109 M C 1.627 177.717 176.300 -0.350 0.000 1.076 109 M CA 1.473 56.590 55.300 -0.305 0.000 1.090 109 M CB -0.038 32.411 32.600 -0.252 0.000 1.418 109 M HN 0.421 nan 8.290 nan 0.000 0.486 110 S N -0.525 114.888 115.700 -0.478 0.000 2.539 110 S HA 0.241 4.761 4.470 0.084 0.000 0.226 110 S C 1.316 175.718 174.600 -0.329 0.000 1.054 110 S CA -0.069 57.886 58.200 -0.409 0.000 0.910 110 S CB 0.456 63.338 63.200 -0.530 0.000 0.818 110 S HN 0.481 nan 8.310 nan 0.000 0.490 111 L N 0.975 121.942 121.223 -0.426 0.000 2.858 111 L HA 0.352 4.743 4.340 0.084 0.000 0.251 111 L C -0.132 176.629 176.870 -0.182 0.000 1.149 111 L CA 0.001 54.611 54.840 -0.384 0.000 0.955 111 L CB 0.532 42.255 42.059 -0.559 0.000 1.289 111 L HN 0.030 nan 8.230 nan 0.000 0.542 112 S N -0.203 115.416 115.700 -0.136 0.000 2.585 112 S HA 0.342 4.863 4.470 0.084 0.000 0.277 112 S C 0.087 174.772 174.600 0.141 0.000 1.241 112 S CA -0.331 57.958 58.200 0.147 0.000 1.041 112 S CB 2.108 65.391 63.200 0.139 0.000 0.987 112 S HN 0.127 nan 8.310 nan 0.000 0.512 113 S N 1.452 117.284 115.700 0.220 0.000 2.585 113 S HA 0.432 4.952 4.470 0.084 0.000 0.277 113 S C 0.267 174.963 174.600 0.161 0.000 1.241 113 S CA -0.716 57.576 58.200 0.153 0.000 1.041 113 S CB -0.379 62.906 63.200 0.143 0.000 0.987 113 S HN 0.686 nan 8.310 nan 0.000 0.512 114 L N 2.384 123.674 121.223 0.111 0.000 3.943 114 L HA -0.153 4.238 4.340 0.084 0.000 0.529 114 L C 0.646 177.600 176.870 0.140 0.000 1.173 114 L CA 0.097 54.999 54.840 0.103 0.000 0.737 114 L CB -2.130 39.981 42.059 0.086 0.000 1.321 114 L HN 0.725 nan 8.230 nan 0.000 0.794 115 T N 1.566 116.203 114.554 0.138 0.000 2.919 115 T HA 0.266 4.667 4.350 0.084 0.000 0.302 115 T C 0.198 174.984 174.700 0.143 0.000 1.031 115 T CA -0.202 62.003 62.100 0.174 0.000 1.127 115 T CB 0.853 69.791 68.868 0.115 0.000 0.952 115 T HN 0.389 nan 8.240 nan 0.000 0.540 116 K N 4.457 124.961 120.400 0.173 0.000 2.559 116 K HA 0.251 4.622 4.320 0.084 0.000 0.249 116 K C -0.564 176.139 176.600 0.172 0.000 0.958 116 K CA -0.777 55.595 56.287 0.141 0.000 0.901 116 K CB 0.722 33.294 32.500 0.120 0.000 1.124 116 K HN 0.545 nan 8.250 nan 0.000 0.437 117 Q N 1.765 121.655 119.800 0.151 0.000 2.259 117 Q HA 0.294 4.684 4.340 0.084 0.000 0.249 117 Q C -0.372 175.734 176.000 0.177 0.000 0.914 117 Q CA -0.203 55.711 55.803 0.184 0.000 0.904 117 Q CB 1.842 30.656 28.738 0.126 0.000 1.213 117 Q HN 0.864 nan 8.270 nan 0.000 0.428 118 S N -0.581 115.270 115.700 0.252 0.000 2.611 118 S HA 0.179 4.700 4.470 0.084 0.000 0.268 118 S C 0.401 175.216 174.600 0.358 0.000 1.156 118 S CA -0.711 57.624 58.200 0.225 0.000 0.817 118 S CB 1.203 64.509 63.200 0.177 0.000 1.122 118 S HN 0.471 nan 8.310 nan 0.000 0.466 119 E N 0.818 121.194 120.200 0.292 0.000 2.204 119 E HA -0.110 4.290 4.350 0.084 0.000 0.195 119 E C 1.559 178.469 176.600 0.517 0.000 0.990 119 E CA 1.916 58.557 56.400 0.403 0.000 0.821 119 E CB -0.094 29.751 29.700 0.242 0.000 0.750 119 E HN 0.725 nan 8.360 nan 0.000 0.477 120 E N -1.174 119.198 120.200 0.286 0.000 2.216 120 E HA 0.061 4.461 4.350 0.084 0.000 0.192 120 E C 0.741 177.316 176.600 -0.041 0.000 0.988 120 E CA 0.730 57.197 56.400 0.111 0.000 0.834 120 E CB 0.184 29.920 29.700 0.061 0.000 0.772 120 E HN 0.258 nan 8.360 nan 0.000 0.479 121 G N -0.467 108.408 108.800 0.126 0.000 2.398 121 G HA2 0.157 4.168 3.960 0.084 0.000 0.251 121 G HA3 0.157 4.168 3.960 0.084 0.000 0.251 121 G C -1.724 173.364 174.900 0.313 0.000 1.277 121 G CA -0.206 44.892 45.100 -0.003 0.000 0.927 121 G HN 0.216 nan 8.290 nan 0.000 0.477 122 V N 0.084 120.175 119.914 0.295 0.000 2.709 122 V HA 0.831 5.001 4.120 0.084 0.000 0.308 122 V C -0.521 175.779 176.094 0.343 0.000 1.062 122 V CA 0.038 62.554 62.300 0.360 0.000 0.901 122 V CB 1.952 34.039 31.823 0.441 0.000 1.003 122 V HN 1.101 nan 8.190 nan 0.000 0.425 123 T N 7.501 122.225 114.554 0.284 0.000 2.855 123 T HA 0.838 5.239 4.350 0.084 0.000 0.281 123 T C -0.872 174.003 174.700 0.292 0.000 1.007 123 T CA -0.064 62.146 62.100 0.182 0.000 1.009 123 T CB 1.089 70.009 68.868 0.087 0.000 0.983 123 T HN 0.817 nan 8.240 nan 0.000 0.455 124 F N -0.668 119.363 119.950 0.134 0.000 2.779 124 F HA 0.734 5.312 4.527 0.084 0.000 0.316 124 F C -1.458 174.422 175.800 0.134 0.000 1.164 124 F CA -1.537 56.544 58.000 0.135 0.000 0.924 124 F CB 1.315 40.418 39.000 0.172 0.000 1.348 124 F HN 0.193 nan 8.300 nan 0.000 0.467 125 K N 1.368 121.947 120.400 0.300 0.000 2.307 125 K HA 0.466 4.836 4.320 0.084 0.000 0.263 125 K C -0.523 176.285 176.600 0.347 0.000 0.973 125 K CA -0.917 55.482 56.287 0.187 0.000 0.846 125 K CB 1.882 34.468 32.500 0.144 0.000 1.100 125 K HN 0.777 nan 8.250 nan 0.000 0.438 126 S N 2.505 118.340 115.700 0.224 0.000 2.552 126 S HA -0.076 4.445 4.470 0.084 0.000 0.289 126 S C 1.134 175.837 174.600 0.172 0.000 1.304 126 S CA -0.447 57.881 58.200 0.213 0.000 1.063 126 S CB 0.237 63.429 63.200 -0.013 0.000 0.848 126 S HN 0.746 nan 8.310 nan 0.000 0.499 127 H N 4.630 123.811 119.070 0.186 0.000 2.612 127 H HA 0.167 4.773 4.556 0.083 0.000 0.285 127 H C 0.542 175.926 175.328 0.094 0.000 1.066 127 H CA 0.614 56.745 56.048 0.137 0.000 1.180 127 H CB -0.649 29.201 29.762 0.148 0.000 1.312 127 H HN 0.657 nan 8.280 nan 0.000 0.606 128 L N -3.237 117.880 121.223 -0.176 0.000 3.679 128 L HA 0.496 4.887 4.340 0.084 0.000 0.342 128 L C -0.633 176.194 176.870 -0.072 0.000 1.170 128 L CA -0.109 54.649 54.840 -0.138 0.000 1.221 128 L CB 0.529 42.438 42.059 -0.250 0.000 1.654 128 L HN -0.026 nan 8.230 nan 0.000 0.628 129 D N 0.360 120.724 120.400 -0.059 0.000 2.914 129 D HA 0.465 5.156 4.640 0.084 0.000 0.236 129 D C 0.564 176.849 176.300 -0.024 0.000 1.405 129 D CA 0.911 54.890 54.000 -0.036 0.000 0.900 129 D CB 0.424 41.196 40.800 -0.048 0.000 1.518 129 D HN 0.506 nan 8.370 nan 0.000 0.548 130 G N 1.415 110.213 108.800 -0.003 0.000 2.650 130 G HA2 -0.043 3.967 3.960 0.084 0.000 0.264 130 G HA3 -0.043 3.967 3.960 0.084 0.000 0.264 130 G C 0.087 174.998 174.900 0.018 0.000 1.263 130 G CA 0.206 45.312 45.100 0.009 0.000 0.960 130 G HN 1.261 nan 8.290 nan 0.000 0.548 131 S N -0.355 115.355 115.700 0.016 0.000 2.855 131 S HA 0.428 4.948 4.470 0.084 0.000 0.140 131 S C -0.180 174.333 174.600 -0.145 0.000 1.025 131 S CA 0.100 58.298 58.200 -0.003 0.000 1.053 131 S CB 0.111 63.340 63.200 0.048 0.000 1.695 131 S HN 0.849 nan 8.310 nan 0.000 0.502 132 R N 3.481 123.778 120.500 -0.338 0.000 2.586 132 R HA 0.161 4.551 4.340 0.084 0.000 0.346 132 R C 1.752 177.505 176.300 -0.911 0.000 1.044 132 R CA 0.269 55.932 56.100 -0.729 0.000 1.004 132 R CB -0.567 29.495 30.300 -0.396 0.000 0.968 132 R HN 0.661 nan 8.270 nan 0.000 0.438 133 H N 0.719 119.457 119.070 -0.553 0.000 2.395 133 H HA 0.023 4.630 4.556 0.085 0.000 0.299 133 H C 0.329 175.235 175.328 -0.704 0.000 1.070 133 H CA 0.455 56.053 56.048 -0.750 0.000 1.356 133 H CB 0.248 29.793 29.762 -0.361 0.000 1.401 133 H HN 0.270 nan 8.280 nan 0.000 0.524 134 M N 1.430 120.876 119.600 -0.256 0.000 2.311 134 M HA 0.390 4.920 4.480 0.084 0.000 0.325 134 M C -1.723 174.601 176.300 0.040 0.000 1.061 134 M CA -1.197 54.072 55.300 -0.052 0.000 0.957 134 M CB 2.237 34.835 32.600 -0.002 0.000 1.646 134 M HN 0.187 nan 8.290 nan 0.000 0.434 135 L N 4.502 125.793 121.223 0.114 0.000 2.439 135 L HA 0.658 5.049 4.340 0.084 0.000 0.270 135 L C -0.905 175.717 176.870 -0.413 0.000 0.972 135 L CA 0.140 54.947 54.840 -0.054 0.000 0.836 135 L CB 1.943 44.131 42.059 0.215 0.000 1.255 135 L HN 0.844 nan 8.230 nan 0.000 0.404 136 S N 3.355 118.622 115.700 -0.721 0.000 2.627 136 S HA 0.728 5.249 4.470 0.084 0.000 0.283 136 S C -2.505 171.437 174.600 -1.096 0.000 1.127 136 S CA -1.354 56.306 58.200 -0.899 0.000 0.863 136 S CB 1.820 64.740 63.200 -0.467 0.000 1.121 136 S HN 0.359 nan 8.310 nan 0.000 0.479 137 P HA -0.223 nan 4.420 nan 0.000 0.215 137 P C 1.458 178.613 177.300 -0.241 0.000 1.163 137 P CA 1.829 64.710 63.100 -0.365 0.000 0.894 137 P CB -0.050 31.529 31.700 -0.202 0.000 0.791 138 E N -0.371 119.698 120.200 -0.219 0.000 2.204 138 E HA -0.195 4.205 4.350 0.084 0.000 0.194 138 E C 2.057 178.578 176.600 -0.131 0.000 0.989 138 E CA 1.081 57.407 56.400 -0.123 0.000 0.824 138 E CB -0.768 28.875 29.700 -0.095 0.000 0.756 138 E HN 0.132 nan 8.360 nan 0.000 0.477 139 R N 1.665 122.038 120.500 -0.212 0.000 2.090 139 R HA 0.004 4.395 4.340 0.084 0.000 0.228 139 R C 2.381 178.601 176.300 -0.133 0.000 1.110 139 R CA 1.585 57.589 56.100 -0.161 0.000 0.973 139 R CB -0.914 29.277 30.300 -0.183 0.000 0.869 139 R HN 0.168 nan 8.270 nan 0.000 0.440 140 S N 0.012 115.582 115.700 -0.218 0.000 2.348 140 S HA -0.061 4.459 4.470 0.084 0.000 0.221 140 S C 1.872 176.492 174.600 0.034 0.000 1.033 140 S CA 1.353 59.505 58.200 -0.080 0.000 1.010 140 S CB -0.240 62.925 63.200 -0.058 0.000 0.891 140 S HN 0.331 nan 8.310 nan 0.000 0.442 141 I N 1.851 122.447 120.570 0.044 0.000 2.335 141 I HA -0.127 4.094 4.170 0.084 0.000 0.251 141 I C 2.549 178.734 176.117 0.114 0.000 1.129 141 I CA 1.547 62.918 61.300 0.120 0.000 1.402 141 I CB -1.562 36.522 38.000 0.140 0.000 1.069 141 I HN 0.572 nan 8.210 nan 0.000 0.424 142 E N 1.498 121.732 120.200 0.057 0.000 2.028 142 E HA -0.186 4.215 4.350 0.084 0.000 0.191 142 E C 2.431 179.090 176.600 0.099 0.000 0.988 142 E CA 1.128 57.571 56.400 0.072 0.000 0.799 142 E CB -0.006 29.704 29.700 0.017 0.000 0.755 142 E HN 0.382 nan 8.360 nan 0.000 0.447 143 I N 1.005 121.605 120.570 0.050 0.000 2.118 143 I HA -0.363 3.857 4.170 0.084 0.000 0.241 143 I C 2.695 178.849 176.117 0.061 0.000 1.070 143 I CA 1.633 62.955 61.300 0.038 0.000 1.327 143 I CB -0.435 37.581 38.000 0.027 0.000 1.034 143 I HN 0.263 nan 8.210 nan 0.000 0.405 144 Q N -0.613 119.244 119.800 0.094 0.000 2.234 144 Q HA -0.296 4.094 4.340 0.084 0.000 0.206 144 Q C 2.085 178.168 176.000 0.137 0.000 0.980 144 Q CA 1.860 57.730 55.803 0.112 0.000 0.869 144 Q CB -0.310 28.510 28.738 0.138 0.000 0.912 144 Q HN 0.590 nan 8.270 nan 0.000 0.436 145 H N 0.349 119.453 119.070 0.057 0.000 2.363 145 H HA -0.015 4.592 4.556 0.085 0.000 0.301 145 H C 1.737 177.080 175.328 0.025 0.000 1.074 145 H CA 1.215 57.286 56.048 0.039 0.000 1.354 145 H CB -0.135 29.629 29.762 0.003 0.000 1.397 145 H HN 0.117 nan 8.280 nan 0.000 0.516 146 L N -0.095 121.055 121.223 -0.122 0.000 2.046 146 L HA -0.171 4.219 4.340 0.084 0.000 0.208 146 L C 2.439 179.219 176.870 -0.150 0.000 1.077 146 L CA 1.167 55.892 54.840 -0.193 0.000 0.747 146 L CB -0.379 41.635 42.059 -0.074 0.000 0.896 146 L HN 0.320 nan 8.230 nan 0.000 0.432 147 L N -0.536 120.649 121.223 -0.065 0.000 2.141 147 L HA -0.038 4.353 4.340 0.084 0.000 0.209 147 L C 1.449 178.331 176.870 0.020 0.000 1.094 147 L CA 0.842 55.669 54.840 -0.022 0.000 0.763 147 L CB -0.771 41.295 42.059 0.011 0.000 0.908 147 L HN 0.525 nan 8.230 nan 0.000 0.437 148 G N 0.621 109.423 108.800 0.002 0.000 2.204 148 G HA2 -0.251 3.759 3.960 0.084 0.000 0.244 148 G HA3 -0.251 3.759 3.960 0.084 0.000 0.244 148 G C 0.270 175.292 174.900 0.204 0.000 1.062 148 G CA 0.215 45.352 45.100 0.062 0.000 0.798 148 G HN 0.443 nan 8.290 nan 0.000 0.496 149 S N -1.007 114.794 115.700 0.169 0.000 2.576 149 S HA 0.495 5.015 4.470 0.084 0.000 0.276 149 S C 0.870 175.585 174.600 0.191 0.000 1.339 149 S CA 0.425 58.739 58.200 0.189 0.000 1.039 149 S CB 1.592 64.849 63.200 0.095 0.000 0.902 149 S HN 0.213 nan 8.310 nan 0.000 0.516 150 D N 0.778 121.294 120.400 0.193 0.000 2.162 150 D HA 0.180 4.870 4.640 0.084 0.000 0.203 150 D C 0.041 176.390 176.300 0.082 0.000 0.967 150 D CA 0.880 54.971 54.000 0.152 0.000 0.840 150 D CB -0.049 40.850 40.800 0.164 0.000 0.972 150 D HN 0.544 nan 8.370 nan 0.000 0.482 151 I N 1.498 122.053 120.570 -0.025 0.000 2.382 151 I HA 0.225 4.446 4.170 0.084 0.000 0.286 151 I C -0.838 175.172 176.117 -0.178 0.000 1.002 151 I CA -0.776 60.398 61.300 -0.209 0.000 1.135 151 I CB 2.071 39.781 38.000 -0.485 0.000 1.288 151 I HN -0.259 nan 8.210 nan 0.000 0.448 152 V N 6.759 126.595 119.914 -0.129 0.000 2.439 152 V HA 0.389 4.559 4.120 0.084 0.000 0.282 152 V C 0.341 176.389 176.094 -0.076 0.000 1.039 152 V CA -0.564 61.714 62.300 -0.037 0.000 0.913 152 V CB 1.558 33.438 31.823 0.094 0.000 0.983 152 V HN 0.576 nan 8.190 nan 0.000 0.460 153 M N 3.753 123.350 119.600 -0.006 0.000 2.209 153 M HA 0.507 5.038 4.480 0.084 0.000 0.355 153 M C 0.327 176.668 176.300 0.069 0.000 1.171 153 M CA -0.533 54.779 55.300 0.021 0.000 1.069 153 M CB 1.174 33.803 32.600 0.049 0.000 1.622 153 M HN 0.751 nan 8.290 nan 0.000 0.459 154 A N 3.338 126.179 122.820 0.035 0.000 2.483 154 A HA 0.245 4.616 4.320 0.084 0.000 0.238 154 A C -0.446 177.241 177.584 0.172 0.000 1.070 154 A CA -0.178 51.924 52.037 0.108 0.000 0.770 154 A CB -0.058 18.957 19.000 0.025 0.000 1.008 154 A HN 0.697 nan 8.150 nan 0.000 0.497 155 F N 2.914 122.927 119.950 0.105 0.000 2.427 155 F HA 0.445 5.022 4.527 0.083 0.000 0.352 155 F C 0.283 176.258 175.800 0.291 0.000 1.100 155 F CA -0.084 58.002 58.000 0.144 0.000 1.191 155 F CB 0.635 39.670 39.000 0.058 0.000 1.128 155 F HN 0.760 nan 8.300 nan 0.000 0.533 156 D N 3.292 123.544 120.400 -0.246 0.000 2.652 156 D HA 0.235 4.926 4.640 0.084 0.000 0.285 156 D C -1.646 174.543 176.300 -0.185 0.000 1.173 156 D CA -0.776 53.197 54.000 -0.045 0.000 0.981 156 D CB 1.199 41.967 40.800 -0.053 0.000 1.440 156 D HN 0.563 nan 8.370 nan 0.000 0.485 157 E N -0.119 119.976 120.200 -0.174 0.000 2.149 157 E HA 0.356 4.757 4.350 0.084 0.000 0.255 157 E C -0.982 175.548 176.600 -0.116 0.000 0.888 157 E CA -0.717 55.568 56.400 -0.192 0.000 0.742 157 E CB 1.001 30.485 29.700 -0.359 0.000 1.164 157 E HN 0.478 nan 8.360 nan 0.000 0.422 158 C N 3.874 123.140 119.300 -0.058 0.000 2.632 158 C HA 0.219 4.729 4.460 0.084 0.000 0.415 158 C C 0.447 175.442 174.990 0.008 0.000 1.332 158 C CA -0.028 58.991 59.018 0.002 0.000 1.874 158 C CB -0.426 27.382 27.740 0.113 0.000 2.596 158 C HN 0.640 nan 8.230 nan 0.000 0.590 159 T N 9.194 123.761 114.554 0.022 0.000 2.749 159 T HA 0.353 4.753 4.350 0.084 0.000 0.295 159 T C -2.055 172.690 174.700 0.075 0.000 0.936 159 T CA -0.387 61.736 62.100 0.039 0.000 1.060 159 T CB 0.815 69.720 68.868 0.062 0.000 0.904 159 T HN 0.706 nan 8.240 nan 0.000 0.500 160 P HA 0.157 nan 4.420 nan 0.000 0.272 160 P C -1.264 176.107 177.300 0.119 0.000 1.230 160 P CA -0.510 62.639 63.100 0.083 0.000 0.788 160 P CB 0.667 32.388 31.700 0.035 0.000 0.949 161 Y N 2.205 122.514 120.300 0.015 0.000 2.335 161 Y HA 0.450 5.051 4.550 0.085 0.000 0.338 161 Y C -2.046 173.859 175.900 0.009 0.000 0.977 161 Y CA -2.070 56.035 58.100 0.008 0.000 1.114 161 Y CB 0.484 38.940 38.460 -0.006 0.000 1.182 161 Y HN 0.329 nan 8.280 nan 0.000 0.463 162 P HA 0.679 nan 4.420 nan 0.000 0.276 162 P C -1.722 175.437 177.300 -0.235 0.000 1.261 162 P CA -0.676 61.964 63.100 -0.767 0.000 0.800 162 P CB 1.183 32.491 31.700 -0.653 0.000 1.066 163 A N 0.052 122.814 122.820 -0.097 0.000 2.455 163 A HA 0.613 4.984 4.320 0.084 0.000 0.300 163 A C -0.126 177.562 177.584 0.174 0.000 1.040 163 A CA -0.554 51.520 52.037 0.061 0.000 0.697 163 A CB 0.820 19.899 19.000 0.132 0.000 1.265 163 A HN 0.604 nan 8.150 nan 0.000 0.407 164 T N 0.697 115.295 114.554 0.074 0.000 2.899 164 T HA 0.444 4.844 4.350 0.084 0.000 0.295 164 T C -1.794 172.839 174.700 -0.112 0.000 1.033 164 T CA -1.188 60.926 62.100 0.022 0.000 1.084 164 T CB 0.753 69.603 68.868 -0.031 0.000 0.979 164 T HN 0.253 nan 8.240 nan 0.000 0.532 165 P HA -0.206 nan 4.420 nan 0.000 0.216 165 P C 2.022 179.111 177.300 -0.350 0.000 1.157 165 P CA 1.873 64.530 63.100 -0.739 0.000 0.880 165 P CB -0.174 31.107 31.700 -0.698 0.000 0.791 166 S N -0.436 115.138 115.700 -0.211 0.000 2.368 166 S HA -0.212 4.309 4.470 0.084 0.000 0.225 166 S C 2.134 176.679 174.600 -0.093 0.000 1.030 166 S CA 1.130 59.252 58.200 -0.131 0.000 0.999 166 S CB -1.069 62.074 63.200 -0.095 0.000 0.844 166 S HN 0.057 nan 8.310 nan 0.000 0.459 167 R N 1.861 122.317 120.500 -0.073 0.000 2.070 167 R HA -0.039 4.351 4.340 0.084 0.000 0.233 167 R C 2.499 178.787 176.300 -0.021 0.000 1.137 167 R CA 1.463 57.541 56.100 -0.037 0.000 0.945 167 R CB -0.913 29.377 30.300 -0.015 0.000 0.845 167 R HN 0.484 nan 8.270 nan 0.000 0.430 168 A N 0.715 123.539 122.820 0.007 0.000 1.933 168 A HA -0.094 4.276 4.320 0.084 0.000 0.218 168 A C 2.371 179.962 177.584 0.012 0.000 1.175 168 A CA 1.704 53.785 52.037 0.073 0.000 0.628 168 A CB -0.771 18.383 19.000 0.258 0.000 0.814 168 A HN 0.589 nan 8.150 nan 0.000 0.444 169 A N -0.532 122.257 122.820 -0.051 0.000 1.858 169 A HA -0.075 4.296 4.320 0.084 0.000 0.216 169 A C 2.452 180.004 177.584 -0.053 0.000 1.190 169 A CA 2.095 54.097 52.037 -0.057 0.000 0.617 169 A CB -0.952 17.994 19.000 -0.091 0.000 0.827 169 A HN 0.455 nan 8.150 nan 0.000 0.443 170 S N -0.522 115.142 115.700 -0.061 0.000 2.382 170 S HA -0.121 4.399 4.470 0.084 0.000 0.228 170 S C 2.289 176.831 174.600 -0.096 0.000 1.027 170 S CA 1.383 59.541 58.200 -0.069 0.000 0.991 170 S CB -0.299 62.864 63.200 -0.062 0.000 0.823 170 S HN 0.643 nan 8.310 nan 0.000 0.469 171 S N 1.028 116.676 115.700 -0.086 0.000 2.371 171 S HA 0.009 4.529 4.470 0.084 0.000 0.224 171 S C 1.953 176.476 174.600 -0.128 0.000 1.029 171 S CA 0.868 58.995 58.200 -0.121 0.000 0.978 171 S CB -0.324 62.830 63.200 -0.076 0.000 0.833 171 S HN 0.426 nan 8.310 nan 0.000 0.466 172 M N 1.506 121.065 119.600 -0.069 0.000 2.086 172 M HA -0.100 4.431 4.480 0.084 0.000 0.261 172 M C 1.749 178.008 176.300 -0.068 0.000 1.067 172 M CA 1.857 57.127 55.300 -0.050 0.000 1.116 172 M CB -1.079 31.519 32.600 -0.003 0.000 1.348 172 M HN 0.364 nan 8.290 nan 0.000 0.407 173 E N -0.221 119.939 120.200 -0.068 0.000 2.058 173 E HA -0.273 4.127 4.350 0.084 0.000 0.194 173 E C 2.079 178.615 176.600 -0.106 0.000 0.997 173 E CA 1.808 58.171 56.400 -0.062 0.000 0.801 173 E CB -0.291 29.378 29.700 -0.052 0.000 0.746 173 E HN 0.481 nan 8.360 nan 0.000 0.450 174 R N 0.896 121.276 120.500 -0.200 0.000 2.083 174 R HA -0.120 4.271 4.340 0.084 0.000 0.237 174 R C 2.300 178.311 176.300 -0.481 0.000 1.137 174 R CA 2.001 57.869 56.100 -0.387 0.000 0.951 174 R CB -0.344 29.622 30.300 -0.557 0.000 0.851 174 R HN -0.048 nan 8.270 nan 0.000 0.434 175 S N 0.147 115.633 115.700 -0.357 0.000 2.383 175 S HA -0.122 4.398 4.470 0.084 0.000 0.229 175 S C 1.771 176.387 174.600 0.025 0.000 1.030 175 S CA 1.428 59.529 58.200 -0.166 0.000 1.002 175 S CB -0.142 62.992 63.200 -0.111 0.000 0.829 175 S HN 0.282 nan 8.310 nan 0.000 0.467 176 M N 1.194 120.800 119.600 0.010 0.000 2.175 176 M HA 0.024 4.554 4.480 0.084 0.000 0.264 176 M C 2.034 178.422 176.300 0.147 0.000 1.063 176 M CA 1.267 56.618 55.300 0.086 0.000 1.119 176 M CB -1.199 31.438 32.600 0.062 0.000 1.377 176 M HN 0.264 nan 8.290 nan 0.000 0.415 177 R N -1.093 119.480 120.500 0.122 0.000 2.081 177 R HA -0.186 4.204 4.340 0.084 0.000 0.235 177 R C 2.071 178.603 176.300 0.386 0.000 1.131 177 R CA 1.428 57.652 56.100 0.207 0.000 0.960 177 R CB -0.330 30.074 30.300 0.173 0.000 0.856 177 R HN 0.381 nan 8.270 nan 0.000 0.436 178 W N 0.479 121.850 121.300 0.118 0.000 2.425 178 W HA 0.046 4.756 4.660 0.084 0.000 0.277 178 W C 2.301 178.923 176.519 0.172 0.000 1.231 178 W CA 0.463 57.904 57.345 0.160 0.000 1.248 178 W CB -0.742 28.834 29.460 0.192 0.000 1.117 178 W HN 0.185 nan 8.180 nan 0.000 0.568 179 A N 0.169 123.215 122.820 0.377 0.000 1.898 179 A HA -0.182 4.188 4.320 0.084 0.000 0.216 179 A C 2.051 179.858 177.584 0.371 0.000 1.181 179 A CA 2.031 54.279 52.037 0.350 0.000 0.620 179 A CB -0.585 18.596 19.000 0.302 0.000 0.819 179 A HN 0.075 nan 8.150 nan 0.000 0.442 180 K N 0.309 120.876 120.400 0.279 0.000 2.026 180 K HA -0.088 4.283 4.320 0.084 0.000 0.208 180 K C 2.086 178.785 176.600 0.165 0.000 1.048 180 K CA 1.756 58.157 56.287 0.189 0.000 0.929 180 K CB -0.382 32.208 32.500 0.151 0.000 0.713 180 K HN 0.457 nan 8.250 nan 0.000 0.439 181 R N -0.234 120.378 120.500 0.186 0.000 2.081 181 R HA -0.047 4.343 4.340 0.084 0.000 0.235 181 R C 2.405 178.782 176.300 0.128 0.000 1.131 181 R CA 1.669 57.847 56.100 0.130 0.000 0.960 181 R CB -0.332 30.030 30.300 0.104 0.000 0.856 181 R HN 0.147 nan 8.270 nan 0.000 0.436 182 S N 0.469 116.283 115.700 0.189 0.000 2.368 182 S HA -0.148 4.373 4.470 0.084 0.000 0.225 182 S C 1.798 176.527 174.600 0.216 0.000 1.030 182 S CA 1.261 59.584 58.200 0.205 0.000 0.999 182 S CB -0.204 63.152 63.200 0.261 0.000 0.844 182 S HN 0.186 nan 8.310 nan 0.000 0.459 183 R N 2.174 122.794 120.500 0.200 0.000 2.083 183 R HA -0.093 4.297 4.340 0.084 0.000 0.237 183 R C 1.390 177.759 176.300 0.114 0.000 1.137 183 R CA 1.921 58.078 56.100 0.095 0.000 0.951 183 R CB -1.143 29.110 30.300 -0.078 0.000 0.851 183 R HN 0.252 nan 8.270 nan 0.000 0.434 184 D N 0.162 120.614 120.400 0.087 0.000 2.084 184 D HA -0.098 4.593 4.640 0.084 0.000 0.194 184 D C 1.779 178.117 176.300 0.064 0.000 0.990 184 D CA 1.914 55.950 54.000 0.061 0.000 0.826 184 D CB -0.615 40.213 40.800 0.046 0.000 0.971 184 D HN 0.345 nan 8.370 nan 0.000 0.453 185 A N 0.704 123.569 122.820 0.076 0.000 1.873 185 A HA -0.219 4.151 4.320 0.084 0.000 0.218 185 A C 2.192 179.811 177.584 0.058 0.000 1.193 185 A CA 1.451 53.518 52.037 0.049 0.000 0.629 185 A CB -1.229 17.802 19.000 0.052 0.000 0.826 185 A HN 0.251 nan 8.150 nan 0.000 0.447 186 F N 1.290 121.236 119.950 -0.006 0.000 2.091 186 F HA -0.246 4.331 4.527 0.083 0.000 0.299 186 F C 1.801 177.580 175.800 -0.035 0.000 1.103 186 F CA 2.371 60.365 58.000 -0.010 0.000 1.228 186 F CB -0.232 38.783 39.000 0.025 0.000 0.984 186 F HN 0.265 nan 8.300 nan 0.000 0.477 187 D N -0.366 120.078 120.400 0.074 0.000 2.178 187 D HA -0.146 4.544 4.640 0.084 0.000 0.202 187 D C 2.517 178.752 176.300 -0.107 0.000 0.974 187 D CA 1.537 55.520 54.000 -0.028 0.000 0.841 187 D CB -0.577 40.251 40.800 0.047 0.000 0.953 187 D HN 0.436 nan 8.370 nan 0.000 0.478 188 S N -0.306 115.339 115.700 -0.091 0.000 2.447 188 S HA -0.096 4.424 4.470 0.084 0.000 0.233 188 S C 1.273 175.780 174.600 -0.154 0.000 1.006 188 S CA 0.225 58.367 58.200 -0.097 0.000 0.957 188 S CB -0.000 63.158 63.200 -0.070 0.000 0.773 188 S HN 0.041 nan 8.310 nan 0.000 0.507 189 R N 2.148 122.502 120.500 -0.242 0.000 2.230 189 R HA 0.238 4.629 4.340 0.084 0.000 0.337 189 R C 1.437 177.546 176.300 -0.318 0.000 1.063 189 R CA -0.327 55.583 56.100 -0.317 0.000 0.935 189 R CB 0.586 30.600 30.300 -0.476 0.000 1.121 189 R HN 0.576 nan 8.270 nan 0.000 0.486 190 K N 2.489 122.763 120.400 -0.210 0.000 2.032 190 K HA -0.255 4.116 4.320 0.084 0.000 0.209 190 K C 1.372 177.876 176.600 -0.160 0.000 1.048 190 K CA 1.666 57.854 56.287 -0.164 0.000 0.927 190 K CB -0.039 32.403 32.500 -0.097 0.000 0.712 190 K HN 0.534 nan 8.250 nan 0.000 0.441 191 E N 0.909 121.027 120.200 -0.137 0.000 2.085 191 E HA -0.300 4.100 4.350 0.084 0.000 0.194 191 E C 2.378 178.930 176.600 -0.079 0.000 0.994 191 E CA 1.604 57.968 56.400 -0.061 0.000 0.801 191 E CB 0.006 29.725 29.700 0.031 0.000 0.743 191 E HN 0.573 nan 8.360 nan 0.000 0.453 192 Q N -0.239 119.433 119.800 -0.214 0.000 2.049 192 Q HA -0.123 4.268 4.340 0.084 0.000 0.198 192 Q C 2.073 177.792 176.000 -0.468 0.000 0.971 192 Q CA 1.375 57.011 55.803 -0.277 0.000 0.833 192 Q CB -0.199 28.260 28.738 -0.466 0.000 0.896 192 Q HN 0.320 nan 8.270 nan 0.000 0.434 193 A N 0.550 122.974 122.820 -0.661 0.000 2.019 193 A HA -0.191 4.179 4.320 0.084 0.000 0.219 193 A C 1.628 179.180 177.584 -0.053 0.000 1.164 193 A CA 1.567 53.322 52.037 -0.470 0.000 0.644 193 A CB -0.338 18.464 19.000 -0.331 0.000 0.805 193 A HN 0.527 nan 8.150 nan 0.000 0.449 194 E N -1.070 119.095 120.200 -0.060 0.000 2.250 194 E HA -0.040 4.361 4.350 0.084 0.000 0.192 194 E C 0.980 177.615 176.600 0.058 0.000 0.986 194 E CA 0.915 57.324 56.400 0.015 0.000 0.849 194 E CB 0.023 29.719 29.700 -0.006 0.000 0.797 194 E HN 0.760 nan 8.360 nan 0.000 0.482 195 N N -0.340 118.397 118.700 0.062 0.000 2.273 195 N HA 0.137 4.927 4.740 0.084 0.000 0.192 195 N C -0.145 175.451 175.510 0.143 0.000 1.132 195 N CA 0.071 53.174 53.050 0.088 0.000 0.887 195 N CB 1.131 39.652 38.487 0.056 0.000 1.048 195 N HN -0.032 nan 8.380 nan 0.000 0.490 196 A N 0.285 123.231 122.820 0.209 0.000 2.284 196 A HA 0.910 5.280 4.320 0.084 0.000 0.317 196 A C -0.845 176.936 177.584 0.328 0.000 1.120 196 A CA -0.575 51.635 52.037 0.289 0.000 0.900 196 A CB 0.883 20.113 19.000 0.383 0.000 1.319 196 A HN 0.117 nan 8.150 nan 0.000 0.494 197 A N -0.750 122.159 122.820 0.148 0.000 2.380 197 A HA 0.706 5.077 4.320 0.084 0.000 0.315 197 A C -1.333 176.051 177.584 -0.334 0.000 1.101 197 A CA -0.431 51.534 52.037 -0.121 0.000 0.771 197 A CB 1.258 20.087 19.000 -0.286 0.000 1.287 197 A HN 1.559 nan 8.150 nan 0.000 0.436 198 L N 1.472 122.411 121.223 -0.474 0.000 2.356 198 L HA 0.803 5.193 4.340 0.084 0.000 0.277 198 L C -1.856 175.042 176.870 0.046 0.000 0.996 198 L CA -0.328 54.239 54.840 -0.455 0.000 0.822 198 L CB 1.037 42.516 42.059 -0.968 0.000 1.256 198 L HN 0.522 nan 8.230 nan 0.000 0.413 199 F N 2.698 122.471 119.950 -0.294 0.000 2.450 199 F HA 0.775 5.353 4.527 0.086 0.000 0.332 199 F C 0.932 176.361 175.800 -0.619 0.000 1.093 199 F CA -0.959 56.821 58.000 -0.367 0.000 1.003 199 F CB 1.931 40.797 39.000 -0.225 0.000 1.151 199 F HN 0.576 nan 8.300 nan 0.000 0.474 200 G N 2.658 110.846 108.800 -1.021 0.000 2.434 200 G HA2 0.672 4.682 3.960 0.084 0.000 0.330 200 G HA3 0.672 4.682 3.960 0.084 0.000 0.330 200 G C -1.136 173.428 174.900 -0.560 0.000 1.155 200 G CA -0.634 43.604 45.100 -1.437 0.000 0.917 200 G HN 0.513 nan 8.290 nan 0.000 0.493 201 I N 0.600 120.958 120.570 -0.353 0.000 2.410 201 I HA 0.239 4.459 4.170 0.084 0.000 0.286 201 I C 0.176 176.231 176.117 -0.103 0.000 1.009 201 I CA -0.570 60.626 61.300 -0.173 0.000 1.111 201 I CB 2.016 39.934 38.000 -0.137 0.000 1.262 201 I HN 0.437 nan 8.210 nan 0.000 0.443 202 Q N 6.284 126.047 119.800 -0.062 0.000 2.314 202 Q HA 0.250 4.641 4.340 0.084 0.000 0.258 202 Q C -0.960 175.019 176.000 -0.034 0.000 0.954 202 Q CA -0.073 55.714 55.803 -0.027 0.000 0.890 202 Q CB 1.170 29.897 28.738 -0.018 0.000 1.210 202 Q HN 0.551 nan 8.270 nan 0.000 0.410 203 Q N 1.271 121.065 119.800 -0.010 0.000 2.873 203 Q HA 0.569 4.959 4.340 0.084 0.000 0.297 203 Q C -0.099 175.926 176.000 0.042 0.000 1.064 203 Q CA -0.070 55.733 55.803 -0.000 0.000 0.816 203 Q CB 2.010 30.738 28.738 -0.015 0.000 1.481 203 Q HN 0.983 nan 8.270 nan 0.000 0.488 204 G N -0.388 108.456 108.800 0.074 0.000 2.321 204 G HA2 -0.145 3.866 3.960 0.084 0.000 0.174 204 G HA3 -0.145 3.866 3.960 0.084 0.000 0.174 204 G C 0.301 175.329 174.900 0.212 0.000 1.008 204 G CA 0.795 45.982 45.100 0.145 0.000 0.739 204 G HN 0.781 nan 8.290 nan 0.000 0.502 205 S N -2.063 113.716 115.700 0.131 0.000 3.949 205 S HA -0.351 4.169 4.470 0.084 0.000 0.626 205 S C 1.679 176.256 174.600 -0.039 0.000 2.168 205 S CA 3.378 61.623 58.200 0.074 0.000 4.124 205 S CB -1.253 62.043 63.200 0.160 0.000 0.220 205 S HN 1.991 nan 8.310 nan 0.000 0.750 206 V N -0.187 119.526 119.914 -0.335 0.000 3.271 206 V HA 0.583 4.754 4.120 0.084 0.000 0.327 206 V C 0.051 175.955 176.094 -0.317 0.000 1.389 206 V CA 0.180 62.318 62.300 -0.270 0.000 1.156 206 V CB -0.548 31.110 31.823 -0.275 0.000 1.103 206 V HN 0.478 nan 8.190 nan 0.000 0.453 207 F N 2.405 122.439 119.950 0.140 0.000 2.361 207 F HA 0.489 5.067 4.527 0.084 0.000 0.364 207 F C 1.672 177.442 175.800 -0.051 0.000 1.120 207 F CA -0.876 57.135 58.000 0.018 0.000 1.102 207 F CB 1.228 40.229 39.000 0.003 0.000 1.183 207 F HN 0.277 nan 8.300 nan 0.000 0.476 208 E N 1.741 121.807 120.200 -0.224 0.000 2.153 208 E HA -0.267 4.134 4.350 0.084 0.000 0.194 208 E C 1.447 177.979 176.600 -0.113 0.000 0.988 208 E CA 1.630 57.788 56.400 -0.403 0.000 0.811 208 E CB -0.283 28.693 29.700 -1.206 0.000 0.746 208 E HN 0.648 nan 8.360 nan 0.000 0.466 209 N N 1.640 120.303 118.700 -0.061 0.000 2.120 209 N HA -0.192 4.598 4.740 0.084 0.000 0.188 209 N C 1.807 177.327 175.510 0.017 0.000 1.024 209 N CA 1.184 54.218 53.050 -0.027 0.000 0.852 209 N CB -0.498 37.972 38.487 -0.029 0.000 1.003 209 N HN 0.189 nan 8.380 nan 0.000 0.424 210 L N 1.186 122.449 121.223 0.067 0.000 2.017 210 L HA 0.002 4.393 4.340 0.084 0.000 0.208 210 L C 2.710 179.630 176.870 0.083 0.000 1.073 210 L CA 1.351 56.240 54.840 0.081 0.000 0.745 210 L CB -0.778 41.375 42.059 0.156 0.000 0.894 210 L HN 0.152 nan 8.230 nan 0.000 0.432 211 R N -0.780 119.790 120.500 0.116 0.000 2.096 211 R HA -0.177 4.213 4.340 0.084 0.000 0.235 211 R C 2.165 178.509 176.300 0.073 0.000 1.127 211 R CA 1.037 57.207 56.100 0.117 0.000 0.968 211 R CB -0.461 29.973 30.300 0.222 0.000 0.861 211 R HN 0.389 nan 8.270 nan 0.000 0.440 212 Q N 1.188 121.019 119.800 0.052 0.000 2.079 212 Q HA -0.121 4.270 4.340 0.084 0.000 0.200 212 Q C 1.958 177.969 176.000 0.019 0.000 0.974 212 Q CA 1.635 57.453 55.803 0.025 0.000 0.840 212 Q CB -0.052 28.687 28.738 0.003 0.000 0.898 212 Q HN 0.344 nan 8.270 nan 0.000 0.430 213 Q N -0.784 119.029 119.800 0.021 0.000 2.050 213 Q HA -0.156 4.235 4.340 0.084 0.000 0.202 213 Q C 2.205 178.223 176.000 0.030 0.000 0.980 213 Q CA 1.593 57.408 55.803 0.020 0.000 0.840 213 Q CB -0.333 28.414 28.738 0.015 0.000 0.898 213 Q HN 0.403 nan 8.270 nan 0.000 0.424 214 S N -0.017 115.704 115.700 0.035 0.000 2.382 214 S HA -0.170 4.351 4.470 0.084 0.000 0.228 214 S C 1.943 176.571 174.600 0.046 0.000 1.027 214 S CA 1.142 59.366 58.200 0.040 0.000 0.991 214 S CB -0.160 63.061 63.200 0.035 0.000 0.823 214 S HN 0.451 nan 8.310 nan 0.000 0.469 215 A N 1.220 124.055 122.820 0.025 0.000 1.930 215 A HA -0.063 4.308 4.320 0.084 0.000 0.217 215 A C 1.911 179.497 177.584 0.003 0.000 1.175 215 A CA 1.720 53.753 52.037 -0.006 0.000 0.627 215 A CB -0.741 18.233 19.000 -0.042 0.000 0.815 215 A HN 0.546 nan 8.150 nan 0.000 0.443 216 D N 0.179 120.588 120.400 0.016 0.000 2.117 216 D HA -0.022 4.668 4.640 0.084 0.000 0.198 216 D C 2.287 178.623 176.300 0.060 0.000 0.982 216 D CA 1.436 55.451 54.000 0.024 0.000 0.828 216 D CB -0.475 40.336 40.800 0.018 0.000 0.967 216 D HN 0.393 nan 8.370 nan 0.000 0.464 217 A N 1.017 123.882 122.820 0.074 0.000 1.851 217 A HA -0.184 4.187 4.320 0.084 0.000 0.216 217 A C 2.158 179.844 177.584 0.170 0.000 1.195 217 A CA 1.137 53.235 52.037 0.103 0.000 0.622 217 A CB -0.872 18.186 19.000 0.096 0.000 0.831 217 A HN 0.149 nan 8.150 nan 0.000 0.444 218 L N -0.358 120.995 121.223 0.217 0.000 2.013 218 L HA -0.207 4.183 4.340 0.084 0.000 0.212 218 L C 2.985 180.138 176.870 0.472 0.000 1.073 218 L CA 2.145 57.230 54.840 0.408 0.000 0.753 218 L CB -1.118 41.170 42.059 0.382 0.000 0.890 218 L HN 0.436 nan 8.230 nan 0.000 0.432 219 A N -1.466 121.509 122.820 0.258 0.000 1.969 219 A HA -0.229 4.141 4.320 0.084 0.000 0.218 219 A C 2.340 180.009 177.584 0.142 0.000 1.169 219 A CA 1.597 53.741 52.037 0.179 0.000 0.635 219 A CB -0.508 18.502 19.000 0.017 0.000 0.810 219 A HN 0.521 nan 8.150 nan 0.000 0.445 220 E N -0.128 120.139 120.200 0.112 0.000 2.072 220 E HA -0.148 4.252 4.350 0.084 0.000 0.191 220 E C 1.846 178.475 176.600 0.049 0.000 0.985 220 E CA 1.221 57.663 56.400 0.070 0.000 0.801 220 E CB -0.182 29.555 29.700 0.062 0.000 0.750 220 E HN 0.689 nan 8.360 nan 0.000 0.452 221 I N 0.243 120.853 120.570 0.065 0.000 2.202 221 I HA -0.032 4.188 4.170 0.084 0.000 0.242 221 I C 1.098 177.089 176.117 -0.210 0.000 1.091 221 I CA 0.795 62.060 61.300 -0.058 0.000 1.368 221 I CB -0.376 37.607 38.000 -0.029 0.000 1.058 221 I HN 0.270 nan 8.210 nan 0.000 0.410 222 G N 1.074 109.794 108.800 -0.133 0.000 3.172 222 G HA2 -0.170 3.841 3.960 0.084 0.000 0.686 222 G HA3 -0.170 3.841 3.960 0.084 0.000 0.686 222 G C -0.853 173.716 174.900 -0.552 0.000 1.009 222 G CA -0.810 44.215 45.100 -0.125 0.000 0.787 222 G HN 0.095 nan 8.290 nan 0.000 0.559 223 F N 0.426 120.281 119.950 -0.159 0.000 2.650 223 F HA 0.549 5.126 4.527 0.084 0.000 0.320 223 F C 0.959 176.488 175.800 -0.452 0.000 1.091 223 F CA -0.931 56.822 58.000 -0.412 0.000 0.962 223 F CB 1.503 40.083 39.000 -0.700 0.000 1.363 223 F HN 0.341 nan 8.300 nan 0.000 0.482 224 D N 0.194 120.422 120.400 -0.287 0.000 2.249 224 D HA 0.195 4.886 4.640 0.084 0.000 0.205 224 D C 0.571 176.482 176.300 -0.648 0.000 0.962 224 D CA 0.890 54.618 54.000 -0.454 0.000 0.860 224 D CB 0.399 40.737 40.800 -0.771 0.000 0.955 224 D HN 0.577 nan 8.370 nan 0.000 0.505 225 G N -0.710 107.375 108.800 -1.192 0.000 2.718 225 G HA2 0.474 4.484 3.960 0.084 0.000 0.295 225 G HA3 0.474 4.484 3.960 0.084 0.000 0.295 225 G C -1.963 172.047 174.900 -1.483 0.000 1.421 225 G CA -0.670 43.300 45.100 -1.883 0.000 0.902 225 G HN -0.106 nan 8.290 nan 0.000 0.501 226 Y N 0.298 120.237 120.300 -0.602 0.000 2.331 226 Y HA 0.666 5.266 4.550 0.084 0.000 0.334 226 Y C 0.558 176.374 175.900 -0.141 0.000 0.960 226 Y CA -0.655 57.276 58.100 -0.281 0.000 1.130 226 Y CB 2.342 40.717 38.460 -0.142 0.000 1.164 226 Y HN 0.789 nan 8.280 nan 0.000 0.458 227 A N 2.488 125.305 122.820 -0.005 0.000 2.312 227 A HA 0.715 5.086 4.320 0.084 0.000 0.326 227 A C -0.928 176.582 177.584 -0.123 0.000 1.172 227 A CA -0.714 51.295 52.037 -0.046 0.000 0.821 227 A CB 0.722 19.679 19.000 -0.072 0.000 1.166 227 A HN 0.550 nan 8.150 nan 0.000 0.493 228 V N 3.239 123.045 119.914 -0.179 0.000 2.304 228 V HA 0.456 4.627 4.120 0.084 0.000 0.262 228 V C 1.071 177.049 176.094 -0.194 0.000 1.061 228 V CA 0.221 62.427 62.300 -0.156 0.000 0.872 228 V CB 0.332 32.069 31.823 -0.142 0.000 1.077 228 V HN 1.064 nan 8.190 nan 0.000 0.480 229 G N 2.506 111.208 108.800 -0.164 0.000 2.547 229 G HA2 0.542 4.552 3.960 0.084 0.000 0.291 229 G HA3 0.542 4.552 3.960 0.084 0.000 0.291 229 G C 0.938 175.765 174.900 -0.122 0.000 1.211 229 G CA 0.185 45.182 45.100 -0.172 0.000 0.950 229 G HN 1.413 nan 8.290 nan 0.000 0.504 230 G N -1.626 107.103 108.800 -0.117 0.000 2.195 230 G HA2 -0.222 3.789 3.960 0.084 0.000 0.246 230 G HA3 -0.222 3.789 3.960 0.084 0.000 0.246 230 G C 0.354 175.207 174.900 -0.079 0.000 0.984 230 G CA 0.513 45.575 45.100 -0.063 0.000 0.633 230 G HN 0.633 nan 8.290 nan 0.000 0.525 231 L N -0.632 120.517 121.223 -0.122 0.000 2.365 231 L HA 0.669 5.060 4.340 0.084 0.000 0.267 231 L C 1.664 178.455 176.870 -0.132 0.000 1.033 231 L CA -0.325 54.434 54.840 -0.134 0.000 0.802 231 L CB 1.475 43.462 42.059 -0.121 0.000 1.267 231 L HN 1.261 nan 8.230 nan 0.000 0.457 232 A N 0.932 123.673 122.820 -0.131 0.000 2.925 232 A HA -0.150 4.221 4.320 0.084 0.000 0.265 232 A C 0.317 177.857 177.584 -0.072 0.000 1.419 232 A CA 0.811 52.790 52.037 -0.096 0.000 0.807 232 A CB -1.819 17.137 19.000 -0.072 0.000 1.043 232 A HN 0.528 nan 8.150 nan 0.000 0.600 233 V N -1.126 118.736 119.914 -0.086 0.000 2.988 233 V HA 0.559 4.729 4.120 0.084 0.000 0.356 233 V C 1.361 177.453 176.094 -0.004 0.000 1.380 233 V CA 1.480 63.782 62.300 0.003 0.000 1.184 233 V CB -0.087 31.772 31.823 0.061 0.000 1.204 233 V HN 2.403 nan 8.190 nan 0.000 0.530 234 G N 1.275 110.017 108.800 -0.098 0.000 2.168 234 G HA2 -0.186 3.824 3.960 0.084 0.000 0.197 234 G HA3 -0.186 3.824 3.960 0.084 0.000 0.197 234 G C 0.666 175.392 174.900 -0.290 0.000 0.997 234 G CA 0.325 45.378 45.100 -0.079 0.000 0.658 234 G HN 0.679 nan 8.290 nan 0.000 0.513 235 E N 1.390 121.182 120.200 -0.681 0.000 2.481 235 E HA 0.378 4.778 4.350 0.084 0.000 0.195 235 E C 1.232 177.605 176.600 -0.380 0.000 1.047 235 E CA 1.163 57.003 56.400 -0.933 0.000 0.867 235 E CB -0.404 28.609 29.700 -1.144 0.000 0.858 235 E HN 2.038 nan 8.360 nan 0.000 0.513 236 G N 1.718 110.361 108.800 -0.262 0.000 2.731 236 G HA2 -0.332 3.678 3.960 0.084 0.000 0.686 236 G HA3 -0.332 3.678 3.960 0.084 0.000 0.686 236 G C 0.221 174.973 174.900 -0.247 0.000 1.395 236 G CA 0.103 45.089 45.100 -0.189 0.000 0.870 236 G HN 0.239 nan 8.290 nan 0.000 0.591 237 Q N -0.119 119.511 119.800 -0.282 0.000 2.112 237 Q HA -0.194 4.197 4.340 0.084 0.000 0.206 237 Q C 2.046 177.711 176.000 -0.559 0.000 0.987 237 Q CA 2.550 58.041 55.803 -0.520 0.000 0.858 237 Q CB -0.127 28.289 28.738 -0.537 0.000 0.905 237 Q HN 0.694 nan 8.270 nan 0.000 0.420 238 D N 0.036 120.262 120.400 -0.290 0.000 2.104 238 D HA -0.167 4.524 4.640 0.084 0.000 0.194 238 D C 1.851 178.096 176.300 -0.091 0.000 0.994 238 D CA 1.096 55.011 54.000 -0.141 0.000 0.830 238 D CB -0.109 40.650 40.800 -0.069 0.000 0.959 238 D HN 0.241 nan 8.370 nan 0.000 0.452 239 E N 0.026 120.152 120.200 -0.122 0.000 2.072 239 E HA -0.131 4.270 4.350 0.084 0.000 0.191 239 E C 2.060 178.587 176.600 -0.121 0.000 0.985 239 E CA 0.301 56.640 56.400 -0.101 0.000 0.801 239 E CB -0.354 29.259 29.700 -0.145 0.000 0.750 239 E HN 0.344 nan 8.360 nan 0.000 0.452 240 M N -0.141 119.353 119.600 -0.178 0.000 2.082 240 M HA -0.226 4.304 4.480 0.084 0.000 0.258 240 M C 1.954 178.268 176.300 0.023 0.000 1.071 240 M CA 1.725 56.945 55.300 -0.133 0.000 1.103 240 M CB -0.197 32.292 32.600 -0.185 0.000 1.307 240 M HN -0.016 nan 8.290 nan 0.000 0.409 241 F N 0.332 120.229 119.950 -0.088 0.000 2.161 241 F HA -0.165 4.412 4.527 0.083 0.000 0.300 241 F C 2.706 178.432 175.800 -0.124 0.000 1.089 241 F CA 1.516 59.471 58.000 -0.076 0.000 1.282 241 F CB -1.368 37.617 39.000 -0.026 0.000 1.010 241 F HN 0.312 nan 8.300 nan 0.000 0.485 242 R N 0.313 120.856 120.500 0.072 0.000 2.081 242 R HA -0.117 4.273 4.340 0.084 0.000 0.235 242 R C 2.143 178.256 176.300 -0.311 0.000 1.131 242 R CA 1.468 57.558 56.100 -0.016 0.000 0.960 242 R CB -0.350 29.983 30.300 0.053 0.000 0.856 242 R HN 0.138 nan 8.270 nan 0.000 0.436 243 V N 1.420 121.094 119.914 -0.400 0.000 2.307 243 V HA -0.238 3.933 4.120 0.084 0.000 0.245 243 V C 2.406 177.959 176.094 -0.901 0.000 1.045 243 V CA 1.587 63.360 62.300 -0.877 0.000 1.024 243 V CB -0.413 31.190 31.823 -0.366 0.000 0.651 243 V HN 0.335 nan 8.190 nan 0.000 0.449 244 L N -0.150 120.835 121.223 -0.396 0.000 2.079 244 L HA -0.223 4.167 4.340 0.084 0.000 0.210 244 L C 2.442 179.140 176.870 -0.287 0.000 1.081 244 L CA 1.584 56.269 54.840 -0.259 0.000 0.752 244 L CB -0.836 41.181 42.059 -0.069 0.000 0.896 244 L HN 0.363 nan 8.230 nan 0.000 0.433 245 D N 0.313 120.544 120.400 -0.281 0.000 2.116 245 D HA -0.232 4.459 4.640 0.084 0.000 0.193 245 D C 1.893 178.143 176.300 -0.083 0.000 0.998 245 D CA 1.960 55.873 54.000 -0.146 0.000 0.836 245 D CB -0.214 40.554 40.800 -0.054 0.000 0.951 245 D HN 0.500 nan 8.370 nan 0.000 0.449 246 F N -0.345 119.604 119.950 -0.003 0.000 2.619 246 F HA 0.340 4.918 4.527 0.085 0.000 0.293 246 F C 2.187 177.968 175.800 -0.032 0.000 1.119 246 F CA -0.075 57.918 58.000 -0.012 0.000 1.445 246 F CB -0.559 38.439 39.000 -0.003 0.000 1.119 246 F HN -0.249 nan 8.300 nan 0.000 0.573 247 S N 1.280 116.908 115.700 -0.119 0.000 2.345 247 S HA -0.093 4.428 4.470 0.084 0.000 0.219 247 S C 2.199 176.744 174.600 -0.092 0.000 1.031 247 S CA 1.361 59.550 58.200 -0.018 0.000 0.984 247 S CB -0.690 62.422 63.200 -0.147 0.000 0.874 247 S HN 0.249 nan 8.310 nan 0.000 0.451 248 V N 2.917 122.736 119.914 -0.159 0.000 2.453 248 V HA -0.115 4.055 4.120 0.084 0.000 0.252 248 V C -0.991 174.970 176.094 -0.220 0.000 1.068 248 V CA 1.650 63.808 62.300 -0.237 0.000 1.070 248 V CB -1.828 29.891 31.823 -0.173 0.000 0.664 248 V HN 0.356 nan 8.190 nan 0.000 0.461 249 P HA -0.033 nan 4.420 nan 0.000 0.233 249 P C 1.632 178.892 177.300 -0.066 0.000 1.167 249 P CA 1.088 64.156 63.100 -0.053 0.000 0.770 249 P CB -0.072 31.630 31.700 0.004 0.000 0.837 250 M N -1.913 117.640 119.600 -0.078 0.000 2.506 250 M HA 0.032 4.563 4.480 0.084 0.000 0.260 250 M C 0.565 176.768 176.300 -0.162 0.000 1.104 250 M CA 0.769 56.023 55.300 -0.077 0.000 1.112 250 M CB -0.305 32.276 32.600 -0.031 0.000 1.401 250 M HN -0.114 nan 8.290 nan 0.000 0.473 251 L N 0.548 121.615 121.223 -0.260 0.000 2.357 251 L HA 0.363 4.753 4.340 0.084 0.000 0.273 251 L C -2.144 174.548 176.870 -0.298 0.000 1.080 251 L CA -2.281 52.318 54.840 -0.402 0.000 0.803 251 L CB -0.069 41.678 42.059 -0.520 0.000 1.174 251 L HN -0.266 nan 8.230 nan 0.000 0.443 252 P HA -0.068 nan 4.420 nan 0.000 0.261 252 P C -0.067 177.321 177.300 0.146 0.000 1.183 252 P CA 0.315 63.352 63.100 -0.105 0.000 0.761 252 P CB 0.547 32.167 31.700 -0.133 0.000 0.785 253 D N 2.721 123.202 120.400 0.136 0.000 2.144 253 D HA -0.185 4.505 4.640 0.084 0.000 0.200 253 D C 1.042 177.457 176.300 0.191 0.000 0.978 253 D CA 1.143 55.265 54.000 0.204 0.000 0.833 253 D CB -0.055 40.816 40.800 0.117 0.000 0.961 253 D HN 0.390 nan 8.370 nan 0.000 0.470 254 D N -0.619 119.883 120.400 0.170 0.000 2.324 254 D HA -0.042 4.648 4.640 0.084 0.000 0.235 254 D C -0.190 176.324 176.300 0.356 0.000 1.095 254 D CA 0.260 54.383 54.000 0.205 0.000 0.871 254 D CB 0.001 40.883 40.800 0.137 0.000 0.906 254 D HN 0.044 nan 8.370 nan 0.000 0.522 255 K N 1.538 122.115 120.400 0.296 0.000 2.378 255 K HA 0.375 4.745 4.320 0.084 0.000 0.252 255 K C -2.726 173.770 176.600 -0.173 0.000 0.931 255 K CA -2.312 54.102 56.287 0.212 0.000 0.794 255 K CB 2.132 34.839 32.500 0.344 0.000 1.181 255 K HN -0.048 nan 8.250 nan 0.000 0.425 256 P HA -0.020 nan 4.420 nan 0.000 0.265 256 P C -0.767 176.344 177.300 -0.315 0.000 1.187 256 P CA 0.259 62.897 63.100 -0.770 0.000 0.766 256 P CB 0.353 31.637 31.700 -0.693 0.000 0.820 257 H N 1.962 120.948 119.070 -0.140 0.000 2.481 257 H HA 0.296 4.903 4.556 0.084 0.000 0.333 257 H C -0.662 174.646 175.328 -0.034 0.000 1.066 257 H CA -0.401 55.608 56.048 -0.065 0.000 1.209 257 H CB 0.597 30.323 29.762 -0.061 0.000 1.445 257 H HN 0.403 nan 8.280 nan 0.000 0.488 258 Y N 4.224 124.508 120.300 -0.028 0.000 2.328 258 Y HA 0.327 4.928 4.550 0.085 0.000 0.333 258 Y C -1.472 174.336 175.900 -0.153 0.000 0.958 258 Y CA -1.588 56.450 58.100 -0.102 0.000 1.167 258 Y CB 0.735 39.240 38.460 0.076 0.000 1.151 258 Y HN 0.475 nan 8.280 nan 0.000 0.470 259 L N 7.695 128.730 121.223 -0.314 0.000 2.261 259 L HA 0.459 4.849 4.340 0.084 0.000 0.289 259 L C -0.666 175.940 176.870 -0.440 0.000 1.059 259 L CA -0.309 54.317 54.840 -0.356 0.000 0.816 259 L CB 0.343 42.273 42.059 -0.215 0.000 1.191 259 L HN 0.720 nan 8.230 nan 0.000 0.431 260 M N 4.877 124.105 119.600 -0.620 0.000 2.200 260 M HA 0.296 4.827 4.480 0.084 0.000 0.355 260 M C 1.379 177.526 176.300 -0.255 0.000 1.283 260 M CA 0.525 55.483 55.300 -0.570 0.000 1.124 260 M CB 0.696 32.920 32.600 -0.626 0.000 1.625 260 M HN 0.864 nan 8.290 nan 0.000 0.463 261 G N 2.332 111.051 108.800 -0.134 0.000 2.187 261 G HA2 -0.196 3.815 3.960 0.084 0.000 0.261 261 G HA3 -0.196 3.815 3.960 0.084 0.000 0.261 261 G C -0.215 174.705 174.900 0.033 0.000 1.000 261 G CA -0.124 44.934 45.100 -0.070 0.000 0.718 261 G HN 0.577 nan 8.290 nan 0.000 0.519 262 V N -0.017 119.979 119.914 0.136 0.000 2.370 262 V HA 0.728 4.899 4.120 0.084 0.000 0.283 262 V C 1.063 177.363 176.094 0.343 0.000 1.023 262 V CA 0.656 63.092 62.300 0.225 0.000 0.857 262 V CB 1.381 33.373 31.823 0.283 0.000 0.985 262 V HN 0.781 nan 8.190 nan 0.000 0.443 263 G N 4.065 113.022 108.800 0.262 0.000 3.873 263 G HA2 0.116 4.126 3.960 0.084 0.000 0.232 263 G HA3 0.116 4.126 3.960 0.084 0.000 0.232 263 G C 0.294 175.319 174.900 0.208 0.000 1.097 263 G CA -0.389 44.901 45.100 0.318 0.000 0.889 263 G HN 0.513 nan 8.290 nan 0.000 0.532 264 K N 1.208 121.691 120.400 0.138 0.000 2.382 264 K HA 0.159 4.529 4.320 0.084 0.000 0.275 264 K C -1.649 174.902 176.600 -0.081 0.000 1.009 264 K CA -1.350 54.993 56.287 0.094 0.000 0.970 264 K CB 1.613 34.210 32.500 0.162 0.000 0.934 264 K HN -0.144 nan 8.250 nan 0.000 0.479 265 P HA -0.255 nan 4.420 nan 0.000 0.216 265 P C 0.606 177.741 177.300 -0.274 0.000 1.154 265 P CA 1.500 64.318 63.100 -0.470 0.000 0.865 265 P CB 0.116 31.514 31.700 -0.503 0.000 0.789 266 D N -1.233 119.160 120.400 -0.012 0.000 2.178 266 D HA -0.158 4.532 4.640 0.084 0.000 0.202 266 D C 1.208 177.651 176.300 0.238 0.000 0.974 266 D CA 0.993 55.122 54.000 0.216 0.000 0.841 266 D CB -0.945 40.160 40.800 0.509 0.000 0.953 266 D HN 0.152 nan 8.370 nan 0.000 0.478 267 D N 1.148 121.656 120.400 0.180 0.000 2.097 267 D HA -0.052 4.638 4.640 0.084 0.000 0.197 267 D C 2.447 178.867 176.300 0.200 0.000 0.984 267 D CA 0.459 54.619 54.000 0.266 0.000 0.826 267 D CB -0.184 40.715 40.800 0.164 0.000 0.973 267 D HN 0.315 nan 8.370 nan 0.000 0.460 268 I N 0.735 121.250 120.570 -0.091 0.000 2.127 268 I HA -0.256 3.964 4.170 0.084 0.000 0.241 268 I C 2.495 178.486 176.117 -0.208 0.000 1.075 268 I CA 0.770 61.791 61.300 -0.464 0.000 1.334 268 I CB -0.312 37.227 38.000 -0.767 0.000 1.040 268 I HN -0.113 nan 8.210 nan 0.000 0.405 269 V N 1.116 120.941 119.914 -0.148 0.000 2.332 269 V HA -0.258 3.912 4.120 0.084 0.000 0.248 269 V C 2.563 178.731 176.094 0.124 0.000 1.055 269 V CA 2.278 64.591 62.300 0.023 0.000 1.038 269 V CB -1.546 30.209 31.823 -0.114 0.000 0.651 269 V HN 0.612 nan 8.190 nan 0.000 0.450 270 G N -0.672 108.166 108.800 0.063 0.000 2.408 270 G HA2 -0.134 3.877 3.960 0.084 0.000 0.217 270 G HA3 -0.134 3.877 3.960 0.084 0.000 0.217 270 G C 1.740 176.458 174.900 -0.303 0.000 1.150 270 G CA 0.937 45.875 45.100 -0.271 0.000 0.776 270 G HN 0.616 nan 8.290 nan 0.000 0.542 271 A N 0.188 123.034 122.820 0.043 0.000 1.930 271 A HA 0.119 4.489 4.320 0.084 0.000 0.217 271 A C 2.535 180.252 177.584 0.222 0.000 1.175 271 A CA 1.629 53.785 52.037 0.199 0.000 0.627 271 A CB -0.494 18.827 19.000 0.535 0.000 0.815 271 A HN 0.238 nan 8.150 nan 0.000 0.443 272 V N 0.339 120.418 119.914 0.275 0.000 2.515 272 V HA -0.227 3.943 4.120 0.084 0.000 0.250 272 V C 2.220 178.375 176.094 0.101 0.000 1.058 272 V CA 2.021 64.429 62.300 0.180 0.000 1.064 272 V CB -0.803 31.049 31.823 0.049 0.000 0.675 272 V HN 0.627 nan 8.190 nan 0.000 0.461 273 E N 0.083 120.409 120.200 0.210 0.000 2.268 273 E HA -0.145 4.255 4.350 0.084 0.000 0.195 273 E C 1.844 178.492 176.600 0.081 0.000 0.995 273 E CA 0.667 57.216 56.400 0.248 0.000 0.836 273 E CB -0.065 29.737 29.700 0.171 0.000 0.763 273 E HN 0.554 nan 8.360 nan 0.000 0.491 274 R N -0.628 119.883 120.500 0.019 0.000 2.466 274 R HA 0.149 4.539 4.340 0.084 0.000 0.279 274 R C 0.707 177.027 176.300 0.034 0.000 0.976 274 R CA 0.412 56.508 56.100 -0.007 0.000 1.081 274 R CB 0.957 31.214 30.300 -0.072 0.000 1.215 274 R HN 0.182 nan 8.270 nan 0.000 0.546 275 G N 0.699 109.543 108.800 0.073 0.000 2.144 275 G HA2 -0.198 3.813 3.960 0.084 0.000 0.218 275 G HA3 -0.198 3.813 3.960 0.084 0.000 0.218 275 G C 0.085 175.093 174.900 0.180 0.000 0.988 275 G CA -0.590 44.590 45.100 0.134 0.000 0.659 275 G HN 0.125 nan 8.290 nan 0.000 0.522 276 I N 1.375 122.009 120.570 0.108 0.000 2.519 276 I HA 0.308 4.529 4.170 0.084 0.000 0.287 276 I C 0.501 176.606 176.117 -0.019 0.000 1.047 276 I CA -0.131 61.178 61.300 0.016 0.000 1.381 276 I CB 1.240 39.173 38.000 -0.111 0.000 1.417 276 I HN 0.021 nan 8.210 nan 0.000 0.540 277 D N 4.729 125.063 120.400 -0.110 0.000 2.454 277 D HA 0.211 4.901 4.640 0.084 0.000 0.219 277 D C 0.253 176.512 176.300 -0.068 0.000 1.081 277 D CA 0.736 54.701 54.000 -0.058 0.000 0.867 277 D CB 0.918 41.643 40.800 -0.125 0.000 1.054 277 D HN 0.397 nan 8.370 nan 0.000 0.500 278 M N 0.170 119.623 119.600 -0.246 0.000 2.446 278 M HA 0.453 4.984 4.480 0.084 0.000 0.294 278 M C -1.443 174.668 176.300 -0.316 0.000 1.158 278 M CA -0.596 54.620 55.300 -0.142 0.000 0.899 278 M CB 2.909 35.432 32.600 -0.127 0.000 1.687 278 M HN -0.316 nan 8.290 nan 0.000 0.455 279 F N 0.091 120.149 119.950 0.180 0.000 2.629 279 F HA 0.675 5.252 4.527 0.083 0.000 0.316 279 F C -0.848 174.919 175.800 -0.054 0.000 1.081 279 F CA -0.755 57.373 58.000 0.213 0.000 0.954 279 F CB 2.040 41.232 39.000 0.320 0.000 1.337 279 F HN 0.651 nan 8.300 nan 0.000 0.474 280 D N -0.622 119.855 120.400 0.129 0.000 2.717 280 D HA 0.594 5.285 4.640 0.084 0.000 0.223 280 D C -1.699 174.569 176.300 -0.053 0.000 1.240 280 D CA -0.380 53.464 54.000 -0.261 0.000 0.801 280 D CB 1.986 42.730 40.800 -0.093 0.000 1.556 280 D HN 0.821 nan 8.370 nan 0.000 0.462 281 C N 2.026 121.264 119.300 -0.103 0.000 3.292 281 C HA 0.463 4.974 4.460 0.084 0.000 0.368 281 C C 0.706 175.728 174.990 0.055 0.000 1.141 281 C CA -0.122 58.951 59.018 0.091 0.000 1.194 281 C CB 1.079 28.988 27.740 0.282 0.000 1.533 281 C HN 0.927 nan 8.230 nan 0.000 0.532 282 V N 2.962 122.896 119.914 0.034 0.000 3.406 282 V HA 0.129 4.299 4.120 0.084 0.000 0.263 282 V C 1.671 177.781 176.094 0.025 0.000 1.172 282 V CA 1.386 63.692 62.300 0.010 0.000 1.140 282 V CB -0.652 31.173 31.823 0.004 0.000 0.784 282 V HN 0.849 nan 8.190 nan 0.000 0.467 283 L N 2.143 123.399 121.223 0.055 0.000 1.978 283 L HA -0.057 4.333 4.340 0.084 0.000 0.218 283 L C 0.362 177.294 176.870 0.103 0.000 1.075 283 L CA 3.160 58.062 54.840 0.103 0.000 0.767 283 L CB -1.622 40.535 42.059 0.162 0.000 0.890 283 L HN 0.292 nan 8.230 nan 0.000 0.434 284 P HA -0.200 nan 4.420 nan 0.000 0.215 284 P C 1.554 178.873 177.300 0.031 0.000 1.157 284 P CA 2.876 65.937 63.100 -0.065 0.000 0.874 284 P CB -0.551 30.844 31.700 -0.507 0.000 0.790 285 T N -1.761 112.784 114.554 -0.015 0.000 2.674 285 T HA -0.148 4.252 4.350 0.084 0.000 0.265 285 T C 2.124 176.828 174.700 0.006 0.000 1.039 285 T CA 0.982 63.077 62.100 -0.007 0.000 1.150 285 T CB -0.875 67.975 68.868 -0.029 0.000 0.864 285 T HN 0.033 nan 8.240 nan 0.000 0.427 286 R N 0.992 121.502 120.500 0.016 0.000 2.097 286 R HA -0.106 4.284 4.340 0.084 0.000 0.236 286 R C 2.832 179.143 176.300 0.018 0.000 1.135 286 R CA 1.949 58.059 56.100 0.017 0.000 0.934 286 R CB -0.651 29.667 30.300 0.031 0.000 0.846 286 R HN 0.402 nan 8.270 nan 0.000 0.431 287 S N -0.485 115.245 115.700 0.051 0.000 2.399 287 S HA -0.106 4.414 4.470 0.084 0.000 0.231 287 S C 1.803 176.387 174.600 -0.026 0.000 1.022 287 S CA 1.132 59.339 58.200 0.011 0.000 0.983 287 S CB -0.371 62.851 63.200 0.037 0.000 0.803 287 S HN 0.678 nan 8.310 nan 0.000 0.480 288 G N 1.701 110.506 108.800 0.008 0.000 2.446 288 G HA2 -0.274 3.737 3.960 0.084 0.000 0.217 288 G HA3 -0.274 3.737 3.960 0.084 0.000 0.217 288 G C 1.330 176.203 174.900 -0.046 0.000 1.168 288 G CA 0.893 45.985 45.100 -0.013 0.000 0.771 288 G HN 0.471 nan 8.290 nan 0.000 0.551 289 R N 0.665 121.141 120.500 -0.040 0.000 2.152 289 R HA -0.008 4.383 4.340 0.084 0.000 0.232 289 R C 2.104 178.366 176.300 -0.063 0.000 1.117 289 R CA 1.455 57.523 56.100 -0.054 0.000 0.981 289 R CB -0.431 29.844 30.300 -0.042 0.000 0.870 289 R HN 0.492 nan 8.270 nan 0.000 0.451 290 N N -1.096 117.571 118.700 -0.055 0.000 2.457 290 N HA -0.005 4.786 4.740 0.084 0.000 0.180 290 N C 0.742 176.204 175.510 -0.081 0.000 1.050 290 N CA 0.560 53.575 53.050 -0.060 0.000 0.906 290 N CB 0.407 38.866 38.487 -0.046 0.000 0.968 290 N HN 0.465 nan 8.380 nan 0.000 0.445 291 G N 1.014 109.754 108.800 -0.099 0.000 2.184 291 G HA2 -0.267 3.743 3.960 0.084 0.000 0.206 291 G HA3 -0.267 3.743 3.960 0.084 0.000 0.206 291 G C -0.092 174.719 174.900 -0.149 0.000 0.995 291 G CA -0.370 44.658 45.100 -0.120 0.000 0.651 291 G HN 0.392 nan 8.290 nan 0.000 0.511 292 Q N 0.594 120.292 119.800 -0.169 0.000 2.303 292 Q HA 0.711 5.101 4.340 0.084 0.000 0.257 292 Q C -0.059 175.728 176.000 -0.354 0.000 0.941 292 Q CA 0.073 55.715 55.803 -0.268 0.000 0.931 292 Q CB 1.110 29.668 28.738 -0.300 0.000 1.215 292 Q HN 0.842 nan 8.270 nan 0.000 0.437 293 A N 4.169 126.765 122.820 -0.373 0.000 2.337 293 A HA 0.658 5.028 4.320 0.084 0.000 0.329 293 A C -1.320 175.990 177.584 -0.456 0.000 1.146 293 A CA -0.604 51.269 52.037 -0.274 0.000 0.800 293 A CB 0.618 19.526 19.000 -0.152 0.000 1.220 293 A HN 0.742 nan 8.150 nan 0.000 0.472 294 F N 1.362 121.166 119.950 -0.244 0.000 2.396 294 F HA 0.566 5.142 4.527 0.081 0.000 0.343 294 F C 1.271 176.586 175.800 -0.809 0.000 1.104 294 F CA 0.526 58.153 58.000 -0.622 0.000 1.161 294 F CB 2.035 40.447 39.000 -0.978 0.000 1.146 294 F HN 0.684 nan 8.300 nan 0.000 0.522 295 T N -1.863 112.372 114.554 -0.532 0.000 2.865 295 T HA 0.260 4.660 4.350 0.084 0.000 0.294 295 T C 0.053 174.692 174.700 -0.101 0.000 1.119 295 T CA -0.901 61.014 62.100 -0.308 0.000 1.007 295 T CB 0.755 69.571 68.868 -0.088 0.000 1.225 295 T HN 0.577 nan 8.240 nan 0.000 0.515 296 W N 0.283 121.814 121.300 0.385 0.000 2.611 296 W HA 0.164 4.874 4.660 0.083 0.000 0.251 296 W C 0.965 177.550 176.519 0.111 0.000 1.265 296 W CA 0.027 57.599 57.345 0.377 0.000 1.295 296 W CB 0.119 29.747 29.460 0.279 0.000 1.129 296 W HN 0.628 nan 8.180 nan 0.000 0.630 297 D N -0.238 120.240 120.400 0.129 0.000 2.525 297 D HA 0.302 4.993 4.640 0.084 0.000 0.229 297 D C 0.942 177.056 176.300 -0.309 0.000 1.202 297 D CA 0.640 54.607 54.000 -0.055 0.000 0.828 297 D CB 0.199 41.001 40.800 0.002 0.000 1.008 297 D HN 0.099 nan 8.370 nan 0.000 0.493 298 G N 1.903 110.298 108.800 -0.675 0.000 2.612 298 G HA2 -0.144 3.866 3.960 0.084 0.000 0.686 298 G HA3 -0.144 3.866 3.960 0.084 0.000 0.686 298 G C -3.175 171.384 174.900 -0.569 0.000 1.274 298 G CA -1.218 43.265 45.100 -1.027 0.000 0.849 298 G HN -0.106 nan 8.290 nan 0.000 0.595 299 P HA 0.656 nan 4.420 nan 0.000 0.276 299 P C 0.053 177.188 177.300 -0.274 0.000 1.244 299 P CA -0.535 62.332 63.100 -0.388 0.000 0.801 299 P CB 0.797 32.246 31.700 -0.417 0.000 1.006 300 I N -1.889 118.521 120.570 -0.267 0.000 2.828 300 I HA 0.598 4.818 4.170 0.084 0.000 0.302 300 I C -0.734 175.275 176.117 -0.181 0.000 1.101 300 I CA -1.050 60.167 61.300 -0.137 0.000 1.031 300 I CB 2.416 40.338 38.000 -0.129 0.000 1.231 300 I HN 0.051 nan 8.210 nan 0.000 0.427 301 N N 3.708 122.384 118.700 -0.041 0.000 2.485 301 N HA 0.234 5.024 4.740 0.084 0.000 0.243 301 N C 0.411 175.897 175.510 -0.039 0.000 0.987 301 N CA -0.371 52.641 53.050 -0.063 0.000 0.940 301 N CB 1.511 39.994 38.487 -0.007 0.000 1.122 301 N HN 0.857 nan 8.380 nan 0.000 0.509 302 I N 4.378 124.810 120.570 -0.230 0.000 2.502 302 I HA -0.179 4.042 4.170 0.084 0.000 0.258 302 I C 2.055 178.234 176.117 0.104 0.000 1.172 302 I CA 1.165 62.298 61.300 -0.279 0.000 1.430 302 I CB 0.066 37.903 38.000 -0.273 0.000 1.086 302 I HN 0.508 nan 8.210 nan 0.000 0.440 303 R N 0.144 120.675 120.500 0.053 0.000 2.148 303 R HA -0.093 4.297 4.340 0.084 0.000 0.227 303 R C 1.041 177.482 176.300 0.235 0.000 1.103 303 R CA 0.254 56.362 56.100 0.013 0.000 0.983 303 R CB -0.712 29.561 30.300 -0.045 0.000 0.874 303 R HN 0.389 nan 8.270 nan 0.000 0.451 304 N N 1.473 120.373 118.700 0.333 0.000 2.359 304 N HA -0.099 4.691 4.740 0.084 0.000 0.261 304 N C 0.782 176.468 175.510 0.293 0.000 1.267 304 N CA 0.436 53.657 53.050 0.285 0.000 0.864 304 N CB 1.069 39.695 38.487 0.232 0.000 1.063 304 N HN 0.143 nan 8.380 nan 0.000 0.474 305 A N 4.846 127.764 122.820 0.163 0.000 2.093 305 A HA -0.235 4.135 4.320 0.084 0.000 0.222 305 A C 1.956 179.462 177.584 -0.130 0.000 1.162 305 A CA 1.824 53.897 52.037 0.061 0.000 0.655 305 A CB -0.388 18.631 19.000 0.032 0.000 0.805 305 A HN 0.911 nan 8.150 nan 0.000 0.461 306 R N -2.334 118.019 120.500 -0.246 0.000 2.323 306 R HA 0.118 4.508 4.340 0.084 0.000 0.198 306 R C 0.466 176.471 176.300 -0.491 0.000 0.988 306 R CA 0.967 56.830 56.100 -0.395 0.000 1.041 306 R CB -0.360 29.631 30.300 -0.515 0.000 0.926 306 R HN 0.382 nan 8.270 nan 0.000 0.476 307 F N 1.139 120.963 119.950 -0.210 0.000 2.695 307 F HA 0.209 4.789 4.527 0.088 0.000 0.303 307 F C 2.037 177.563 175.800 -0.456 0.000 1.091 307 F CA -0.035 57.826 58.000 -0.232 0.000 1.300 307 F CB 0.621 39.559 39.000 -0.103 0.000 1.071 307 F HN 0.087 nan 8.300 nan 0.000 0.578 308 S N 0.060 115.435 115.700 -0.543 0.000 2.400 308 S HA -0.198 4.323 4.470 0.084 0.000 0.232 308 S C 1.113 175.627 174.600 -0.142 0.000 1.025 308 S CA 1.525 59.411 58.200 -0.524 0.000 0.993 308 S CB -0.360 62.665 63.200 -0.292 0.000 0.808 308 S HN 0.555 nan 8.310 nan 0.000 0.478 309 E N 0.605 120.754 120.200 -0.086 0.000 2.887 309 E HA 0.223 4.623 4.350 0.084 0.000 0.206 309 E C -1.166 175.439 176.600 0.009 0.000 0.983 309 E CA -0.293 56.096 56.400 -0.018 0.000 1.141 309 E CB 0.416 30.102 29.700 -0.023 0.000 1.061 309 E HN 0.308 nan 8.360 nan 0.000 0.468 310 D N 1.343 121.764 120.400 0.035 0.000 2.316 310 D HA 0.050 4.741 4.640 0.084 0.000 0.245 310 D C 0.732 177.085 176.300 0.089 0.000 1.171 310 D CA -0.257 53.788 54.000 0.075 0.000 0.856 310 D CB 1.026 41.924 40.800 0.163 0.000 1.090 310 D HN 0.038 nan 8.370 nan 0.000 0.476 311 L N 3.057 124.321 121.223 0.069 0.000 2.591 311 L HA 0.111 4.502 4.340 0.084 0.000 0.228 311 L C 0.997 177.911 176.870 0.073 0.000 1.133 311 L CA 0.585 55.467 54.840 0.070 0.000 0.880 311 L CB -0.738 41.349 42.059 0.047 0.000 1.033 311 L HN 0.277 nan 8.230 nan 0.000 0.450 312 K N 1.362 121.808 120.400 0.077 0.000 2.202 312 K HA 0.210 4.581 4.320 0.084 0.000 0.264 312 K C -2.057 174.585 176.600 0.070 0.000 1.010 312 K CA -1.593 54.737 56.287 0.072 0.000 0.940 312 K CB 0.465 33.010 32.500 0.075 0.000 0.983 312 K HN -0.072 nan 8.250 nan 0.000 0.475 313 P HA -0.035 nan 4.420 nan 0.000 0.273 313 P C 0.591 177.879 177.300 -0.019 0.000 1.250 313 P CA -0.400 62.730 63.100 0.050 0.000 0.793 313 P CB 0.525 32.269 31.700 0.073 0.000 1.011 314 L N -0.386 120.762 121.223 -0.125 0.000 2.129 314 L HA -0.079 4.311 4.340 0.084 0.000 0.212 314 L C 1.142 177.894 176.870 -0.196 0.000 1.087 314 L CA 1.944 56.604 54.840 -0.300 0.000 0.757 314 L CB -1.229 40.400 42.059 -0.717 0.000 0.896 314 L HN 0.543 nan 8.230 nan 0.000 0.434 315 D N -2.320 118.045 120.400 -0.060 0.000 2.764 315 D HA 0.075 4.765 4.640 0.084 0.000 0.227 315 D C 0.238 176.635 176.300 0.161 0.000 1.347 315 D CA -0.010 54.053 54.000 0.105 0.000 0.953 315 D CB 1.605 42.545 40.800 0.235 0.000 1.476 315 D HN -0.189 nan 8.370 nan 0.000 0.585 316 S N 2.289 118.080 115.700 0.153 0.000 2.547 316 S HA -0.075 4.446 4.470 0.084 0.000 0.235 316 S C 1.140 175.821 174.600 0.135 0.000 0.980 316 S CA 0.789 59.067 58.200 0.131 0.000 0.941 316 S CB 0.176 63.437 63.200 0.101 0.000 0.763 316 S HN 0.537 nan 8.310 nan 0.000 0.532 317 E N -0.494 119.836 120.200 0.217 0.000 2.511 317 E HA 0.125 4.526 4.350 0.084 0.000 0.209 317 E C 0.243 176.950 176.600 0.178 0.000 0.986 317 E CA -0.247 56.248 56.400 0.157 0.000 0.974 317 E CB 0.546 30.354 29.700 0.180 0.000 1.030 317 E HN 0.344 nan 8.360 nan 0.000 0.490 318 C N 1.893 121.374 119.300 0.302 0.000 2.576 318 C HA 0.136 4.647 4.460 0.084 0.000 0.401 318 C C 1.168 176.323 174.990 0.274 0.000 1.314 318 C CA -0.354 58.871 59.018 0.344 0.000 1.855 318 C CB -0.397 27.609 27.740 0.444 0.000 2.537 318 C HN 0.359 nan 8.230 nan 0.000 0.578 319 H N 3.834 123.042 119.070 0.230 0.000 2.524 319 H HA 0.155 4.762 4.556 0.085 0.000 0.280 319 H C 1.338 176.765 175.328 0.164 0.000 1.018 319 H CA 0.303 56.451 56.048 0.167 0.000 1.165 319 H CB -0.596 29.244 29.762 0.131 0.000 1.411 319 H HN 0.917 nan 8.280 nan 0.000 0.569 320 C N -0.831 118.663 119.300 0.323 0.000 2.649 320 C HA 0.543 5.054 4.460 0.084 0.000 0.377 320 C C 2.304 177.441 174.990 0.245 0.000 1.321 320 C CA -0.023 59.155 59.018 0.266 0.000 2.368 320 C CB 0.578 28.492 27.740 0.290 0.000 2.597 320 C HN 0.475 nan 8.230 nan 0.000 0.678 321 A N 1.898 124.852 122.820 0.223 0.000 2.024 321 A HA -0.021 4.349 4.320 0.084 0.000 0.220 321 A C 2.021 179.804 177.584 0.332 0.000 1.164 321 A CA 2.204 54.376 52.037 0.225 0.000 0.643 321 A CB -0.806 18.332 19.000 0.229 0.000 0.806 321 A HN 1.025 nan 8.150 nan 0.000 0.451 322 V N -1.115 119.032 119.914 0.389 0.000 2.379 322 V HA -0.247 3.924 4.120 0.084 0.000 0.245 322 V C 2.450 178.784 176.094 0.399 0.000 1.044 322 V CA 1.912 64.524 62.300 0.519 0.000 1.036 322 V CB -0.897 31.132 31.823 0.343 0.000 0.664 322 V HN 0.700 nan 8.190 nan 0.000 0.453 323 C N -0.299 119.160 119.300 0.265 0.000 2.481 323 C HA -0.024 4.486 4.460 0.084 0.000 0.275 323 C C 2.576 177.658 174.990 0.153 0.000 1.419 323 C CA 0.039 59.167 59.018 0.182 0.000 1.773 323 C CB -0.962 26.882 27.740 0.174 0.000 1.862 323 C HN 0.540 nan 8.230 nan 0.000 0.530 324 Q N 0.913 120.799 119.800 0.144 0.000 2.354 324 Q HA 0.044 4.434 4.340 0.084 0.000 0.203 324 Q C 1.666 177.630 176.000 -0.061 0.000 0.933 324 Q CA 0.959 56.801 55.803 0.065 0.000 0.901 324 Q CB -0.014 28.762 28.738 0.063 0.000 1.007 324 Q HN 0.701 nan 8.270 nan 0.000 0.495 325 K N -1.732 118.586 120.400 -0.138 0.000 2.425 325 K HA 0.127 4.498 4.320 0.084 0.000 0.201 325 K C 0.176 176.380 176.600 -0.661 0.000 1.128 325 K CA 0.033 55.993 56.287 -0.545 0.000 1.000 325 K CB 1.294 33.120 32.500 -1.123 0.000 0.961 325 K HN -0.002 nan 8.250 nan 0.000 0.555 326 W N 1.565 122.909 121.300 0.072 0.000 2.882 326 W HA 0.306 4.988 4.660 0.037 0.000 0.345 326 W C 0.168 176.741 176.519 0.091 0.000 1.125 326 W CA -0.873 56.532 57.345 0.099 0.000 1.167 326 W CB 1.495 31.077 29.460 0.203 0.000 1.431 326 W HN -0.164 nan 8.180 nan 0.000 0.543 327 S N 0.300 116.209 115.700 0.348 0.000 2.690 327 S HA 0.465 4.985 4.470 0.084 0.000 0.291 327 S C 0.853 175.577 174.600 0.208 0.000 1.138 327 S CA -0.660 57.671 58.200 0.218 0.000 1.013 327 S CB 2.297 65.602 63.200 0.174 0.000 1.053 327 S HN 0.488 nan 8.310 nan 0.000 0.539 328 R N 0.444 121.016 120.500 0.120 0.000 2.105 328 R HA -0.081 4.310 4.340 0.084 0.000 0.239 328 R C 2.487 178.874 176.300 0.146 0.000 1.135 328 R CA 1.428 57.565 56.100 0.062 0.000 0.967 328 R CB -0.959 29.363 30.300 0.036 0.000 0.861 328 R HN 0.817 nan 8.270 nan 0.000 0.442 329 A N 0.482 123.409 122.820 0.178 0.000 1.877 329 A HA -0.233 4.138 4.320 0.084 0.000 0.216 329 A C 1.968 179.736 177.584 0.307 0.000 1.186 329 A CA 1.310 53.463 52.037 0.193 0.000 0.620 329 A CB -0.725 18.360 19.000 0.141 0.000 0.822 329 A HN 0.423 nan 8.150 nan 0.000 0.443 330 Y N 0.532 120.940 120.300 0.180 0.000 2.114 330 Y HA -0.163 4.432 4.550 0.075 0.000 0.284 330 Y C 2.029 178.031 175.900 0.171 0.000 1.143 330 Y CA 1.605 59.831 58.100 0.211 0.000 1.135 330 Y CB -0.531 38.063 38.460 0.224 0.000 0.980 330 Y HN 0.254 nan 8.280 nan 0.000 0.499 331 I N -0.283 120.293 120.570 0.011 0.000 2.264 331 I HA -0.360 3.861 4.170 0.084 0.000 0.248 331 I C 2.469 178.512 176.117 -0.124 0.000 1.111 331 I CA 1.895 63.087 61.300 -0.181 0.000 1.382 331 I CB -0.647 37.287 38.000 -0.110 0.000 1.060 331 I HN 0.349 nan 8.210 nan 0.000 0.418 332 H N 0.307 119.335 119.070 -0.070 0.000 2.319 332 H HA -0.307 4.298 4.556 0.083 0.000 0.299 332 H C 2.375 177.692 175.328 -0.018 0.000 1.092 332 H CA 2.478 58.511 56.048 -0.025 0.000 1.302 332 H CB -0.198 29.611 29.762 0.078 0.000 1.373 332 H HN 0.459 nan 8.280 nan 0.000 0.497 333 H N -0.388 118.668 119.070 -0.023 0.000 2.321 333 H HA -0.102 4.504 4.556 0.083 0.000 0.300 333 H C 2.043 177.251 175.328 -0.201 0.000 1.087 333 H CA 1.808 57.809 56.048 -0.077 0.000 1.319 333 H CB -0.572 29.214 29.762 0.040 0.000 1.379 333 H HN 0.344 nan 8.280 nan 0.000 0.501 334 L N 0.503 121.340 121.223 -0.643 0.000 1.990 334 L HA -0.198 4.193 4.340 0.084 0.000 0.213 334 L C 2.539 179.133 176.870 -0.460 0.000 1.072 334 L CA 1.513 55.931 54.840 -0.704 0.000 0.755 334 L CB -1.005 40.652 42.059 -0.669 0.000 0.889 334 L HN 0.457 nan 8.230 nan 0.000 0.432 335 I N -0.921 119.438 120.570 -0.352 0.000 2.226 335 I HA -0.274 3.947 4.170 0.084 0.000 0.245 335 I C 2.573 178.541 176.117 -0.248 0.000 1.100 335 I CA 1.207 62.348 61.300 -0.264 0.000 1.374 335 I CB -0.810 37.054 38.000 -0.226 0.000 1.057 335 I HN 0.351 nan 8.210 nan 0.000 0.413 336 R N 0.494 120.818 120.500 -0.292 0.000 2.148 336 R HA -0.019 4.371 4.340 0.084 0.000 0.223 336 R C 2.152 178.346 176.300 -0.177 0.000 1.088 336 R CA 1.148 57.109 56.100 -0.231 0.000 0.985 336 R CB -0.149 29.985 30.300 -0.276 0.000 0.880 336 R HN 0.310 nan 8.270 nan 0.000 0.451 337 A N -0.086 122.592 122.820 -0.237 0.000 2.169 337 A HA 0.175 4.546 4.320 0.084 0.000 0.212 337 A C 1.420 178.905 177.584 -0.166 0.000 1.153 337 A CA 0.811 52.731 52.037 -0.196 0.000 0.756 337 A CB -0.047 18.759 19.000 -0.324 0.000 0.813 337 A HN 0.415 nan 8.150 nan 0.000 0.471 338 G N -0.493 108.199 108.800 -0.179 0.000 2.147 338 G HA2 -0.204 3.807 3.960 0.084 0.000 0.244 338 G HA3 -0.204 3.807 3.960 0.084 0.000 0.244 338 G C -0.205 174.608 174.900 -0.145 0.000 1.005 338 G CA 0.247 45.263 45.100 -0.140 0.000 0.713 338 G HN 0.478 nan 8.290 nan 0.000 0.515 339 E N -0.422 119.659 120.200 -0.198 0.000 2.373 339 E HA 0.330 4.730 4.350 0.084 0.000 0.267 339 E C 1.829 178.330 176.600 -0.164 0.000 1.032 339 E CA -0.519 55.773 56.400 -0.181 0.000 0.889 339 E CB 0.722 30.279 29.700 -0.240 0.000 0.984 339 E HN 0.293 nan 8.360 nan 0.000 0.425 340 I N 2.025 122.522 120.570 -0.121 0.000 2.208 340 I HA -0.313 3.907 4.170 0.084 0.000 0.245 340 I C 2.205 178.243 176.117 -0.131 0.000 1.097 340 I CA 0.743 61.980 61.300 -0.106 0.000 1.363 340 I CB -0.184 37.772 38.000 -0.073 0.000 1.051 340 I HN 0.410 nan 8.210 nan 0.000 0.413 341 L N 1.156 122.285 121.223 -0.156 0.000 2.187 341 L HA -0.135 4.256 4.340 0.084 0.000 0.213 341 L C 2.260 178.975 176.870 -0.257 0.000 1.100 341 L CA 2.024 56.745 54.840 -0.198 0.000 0.765 341 L CB -1.149 40.784 42.059 -0.209 0.000 0.904 341 L HN 0.200 nan 8.230 nan 0.000 0.437 342 G N -1.494 107.144 108.800 -0.269 0.000 2.408 342 G HA2 -0.177 3.833 3.960 0.084 0.000 0.217 342 G HA3 -0.177 3.833 3.960 0.084 0.000 0.217 342 G C 1.597 176.385 174.900 -0.186 0.000 1.150 342 G CA 0.625 45.561 45.100 -0.273 0.000 0.776 342 G HN 0.579 nan 8.290 nan 0.000 0.542 343 A N 0.567 123.297 122.820 -0.150 0.000 1.930 343 A HA 0.093 4.464 4.320 0.084 0.000 0.217 343 A C 2.446 179.980 177.584 -0.084 0.000 1.175 343 A CA 1.661 53.636 52.037 -0.104 0.000 0.627 343 A CB -0.314 18.633 19.000 -0.089 0.000 0.815 343 A HN 0.385 nan 8.150 nan 0.000 0.443 344 M N -1.195 118.345 119.600 -0.099 0.000 2.067 344 M HA -0.110 4.420 4.480 0.084 0.000 0.260 344 M C 2.024 178.283 176.300 -0.068 0.000 1.069 344 M CA 1.267 56.521 55.300 -0.077 0.000 1.117 344 M CB -0.467 32.079 32.600 -0.090 0.000 1.334 344 M HN 0.319 nan 8.290 nan 0.000 0.407 345 L N -0.123 121.023 121.223 -0.129 0.000 2.017 345 L HA -0.177 4.213 4.340 0.084 0.000 0.208 345 L C 2.516 179.383 176.870 -0.006 0.000 1.073 345 L CA 1.805 56.580 54.840 -0.108 0.000 0.745 345 L CB -0.860 41.047 42.059 -0.252 0.000 0.894 345 L HN 0.341 nan 8.230 nan 0.000 0.432 346 M N -1.304 118.275 119.600 -0.035 0.000 2.086 346 M HA -0.182 4.348 4.480 0.084 0.000 0.261 346 M C 2.250 178.594 176.300 0.074 0.000 1.067 346 M CA 1.880 57.193 55.300 0.021 0.000 1.116 346 M CB -1.429 31.147 32.600 -0.041 0.000 1.348 346 M HN 0.249 nan 8.290 nan 0.000 0.407 347 T N -0.036 114.536 114.554 0.029 0.000 2.708 347 T HA -0.197 4.203 4.350 0.084 0.000 0.266 347 T C 1.728 176.461 174.700 0.055 0.000 1.037 347 T CA 1.768 63.887 62.100 0.032 0.000 1.146 347 T CB -0.258 68.611 68.868 0.001 0.000 0.865 347 T HN 0.475 nan 8.240 nan 0.000 0.435 348 E N 0.105 120.346 120.200 0.068 0.000 2.058 348 E HA -0.290 4.110 4.350 0.084 0.000 0.194 348 E C 2.091 178.772 176.600 0.136 0.000 0.997 348 E CA 1.634 58.094 56.400 0.100 0.000 0.801 348 E CB -0.163 29.606 29.700 0.115 0.000 0.746 348 E HN 0.658 nan 8.360 nan 0.000 0.450 349 H N 0.498 119.628 119.070 0.101 0.000 2.290 349 H HA -0.067 4.537 4.556 0.079 0.000 0.298 349 H C 1.735 177.167 175.328 0.172 0.000 1.087 349 H CA 2.555 58.682 56.048 0.131 0.000 1.291 349 H CB -0.429 29.387 29.762 0.090 0.000 1.369 349 H HN 0.247 nan 8.280 nan 0.000 0.492 350 N N -0.376 118.266 118.700 -0.097 0.000 2.069 350 N HA -0.141 4.649 4.740 0.084 0.000 0.191 350 N C 2.018 177.554 175.510 0.044 0.000 1.031 350 N CA 1.365 54.409 53.050 -0.009 0.000 0.852 350 N CB -0.021 38.578 38.487 0.186 0.000 1.018 350 N HN 0.327 nan 8.380 nan 0.000 0.423 351 I N 1.150 121.730 120.570 0.016 0.000 2.179 351 I HA -0.252 3.969 4.170 0.084 0.000 0.242 351 I C 2.526 178.687 176.117 0.073 0.000 1.088 351 I CA 0.757 62.072 61.300 0.025 0.000 1.357 351 I CB -0.415 37.610 38.000 0.042 0.000 1.051 351 I HN 0.173 nan 8.210 nan 0.000 0.409 352 A N 0.771 123.635 122.820 0.073 0.000 1.908 352 A HA -0.290 4.081 4.320 0.084 0.000 0.218 352 A C 2.246 179.873 177.584 0.071 0.000 1.181 352 A CA 1.643 53.737 52.037 0.095 0.000 0.627 352 A CB -1.074 18.007 19.000 0.135 0.000 0.818 352 A HN 0.468 nan 8.150 nan 0.000 0.445 353 F N -0.857 118.997 119.950 -0.160 0.000 2.095 353 F HA -0.229 4.346 4.527 0.080 0.000 0.298 353 F C 2.122 177.785 175.800 -0.229 0.000 1.104 353 F CA 1.994 59.846 58.000 -0.247 0.000 1.232 353 F CB -0.431 38.316 39.000 -0.422 0.000 0.987 353 F HN 0.296 nan 8.300 nan 0.000 0.475 354 Y N 0.639 120.794 120.300 -0.242 0.000 2.274 354 Y HA -0.236 4.364 4.550 0.084 0.000 0.290 354 Y C 2.544 178.234 175.900 -0.349 0.000 1.145 354 Y CA 1.689 59.507 58.100 -0.469 0.000 1.203 354 Y CB -0.588 37.432 38.460 -0.734 0.000 0.984 354 Y HN 0.163 nan 8.280 nan 0.000 0.533 355 Q N -0.092 119.699 119.800 -0.014 0.000 2.172 355 Q HA -0.151 4.240 4.340 0.084 0.000 0.200 355 Q C 1.986 177.976 176.000 -0.017 0.000 0.964 355 Q CA 1.181 57.002 55.803 0.031 0.000 0.855 355 Q CB -0.287 28.506 28.738 0.092 0.000 0.918 355 Q HN 0.645 nan 8.270 nan 0.000 0.444 356 Q N 0.147 119.916 119.800 -0.052 0.000 2.123 356 Q HA -0.085 4.306 4.340 0.084 0.000 0.199 356 Q C 2.127 178.123 176.000 -0.007 0.000 0.966 356 Q CA 0.682 56.491 55.803 0.011 0.000 0.845 356 Q CB -0.119 28.689 28.738 0.118 0.000 0.907 356 Q HN 0.192 nan 8.270 nan 0.000 0.439 357 L N 0.351 121.467 121.223 -0.178 0.000 2.046 357 L HA -0.148 4.242 4.340 0.084 0.000 0.208 357 L C 2.030 178.799 176.870 -0.168 0.000 1.077 357 L CA 1.618 56.368 54.840 -0.150 0.000 0.747 357 L CB -0.255 41.477 42.059 -0.545 0.000 0.896 357 L HN 0.159 nan 8.230 nan 0.000 0.432 358 M N -1.010 118.494 119.600 -0.160 0.000 2.229 358 M HA -0.126 4.405 4.480 0.084 0.000 0.264 358 M C 2.263 178.503 176.300 -0.100 0.000 1.063 358 M CA 1.321 56.561 55.300 -0.101 0.000 1.114 358 M CB -1.323 31.279 32.600 0.003 0.000 1.387 358 M HN 0.400 nan 8.290 nan 0.000 0.420 359 Q N 1.126 120.875 119.800 -0.084 0.000 2.083 359 Q HA -0.058 4.332 4.340 0.084 0.000 0.198 359 Q C 1.874 177.774 176.000 -0.167 0.000 0.969 359 Q CA 1.702 57.455 55.803 -0.084 0.000 0.838 359 Q CB -0.059 28.657 28.738 -0.036 0.000 0.900 359 Q HN 0.439 nan 8.270 nan 0.000 0.436 360 K N -0.185 120.078 120.400 -0.229 0.000 2.097 360 K HA -0.093 4.277 4.320 0.084 0.000 0.206 360 K C 2.087 178.260 176.600 -0.712 0.000 1.049 360 K CA 1.396 57.415 56.287 -0.447 0.000 0.933 360 K CB -0.178 32.046 32.500 -0.459 0.000 0.717 360 K HN 0.288 nan 8.250 nan 0.000 0.442 361 I N 0.812 121.040 120.570 -0.570 0.000 2.252 361 I HA -0.259 3.961 4.170 0.084 0.000 0.245 361 I C 2.424 178.350 176.117 -0.318 0.000 1.102 361 I CA 1.189 62.229 61.300 -0.433 0.000 1.385 361 I CB -0.219 37.638 38.000 -0.239 0.000 1.064 361 I HN 0.148 nan 8.210 nan 0.000 0.414 362 R N 0.602 120.961 120.500 -0.235 0.000 2.081 362 R HA -0.162 4.229 4.340 0.084 0.000 0.235 362 R C 1.864 178.077 176.300 -0.146 0.000 1.131 362 R CA 1.523 57.523 56.100 -0.167 0.000 0.960 362 R CB -0.373 29.865 30.300 -0.104 0.000 0.856 362 R HN 0.386 nan 8.270 nan 0.000 0.436 363 D N 0.216 120.521 120.400 -0.157 0.000 2.117 363 D HA -0.106 4.584 4.640 0.084 0.000 0.198 363 D C 2.084 178.320 176.300 -0.108 0.000 0.982 363 D CA 1.776 55.703 54.000 -0.121 0.000 0.828 363 D CB -0.198 40.527 40.800 -0.125 0.000 0.967 363 D HN 0.198 nan 8.370 nan 0.000 0.464 364 S N 0.481 116.090 115.700 -0.151 0.000 2.382 364 S HA -0.105 4.416 4.470 0.084 0.000 0.228 364 S C 2.282 176.902 174.600 0.034 0.000 1.027 364 S CA 0.542 58.715 58.200 -0.046 0.000 0.991 364 S CB -0.597 62.574 63.200 -0.048 0.000 0.823 364 S HN 0.236 nan 8.310 nan 0.000 0.469 365 I N 1.797 122.353 120.570 -0.022 0.000 2.202 365 I HA -0.135 4.085 4.170 0.084 0.000 0.242 365 I C 2.706 178.806 176.117 -0.028 0.000 1.091 365 I CA 1.259 62.540 61.300 -0.031 0.000 1.368 365 I CB -0.614 37.283 38.000 -0.172 0.000 1.058 365 I HN 0.298 nan 8.210 nan 0.000 0.410 366 S N 0.309 115.978 115.700 -0.052 0.000 2.400 366 S HA -0.200 4.320 4.470 0.084 0.000 0.232 366 S C 1.585 176.171 174.600 -0.022 0.000 1.025 366 S CA 1.337 59.512 58.200 -0.042 0.000 0.993 366 S CB -0.315 62.856 63.200 -0.049 0.000 0.808 366 S HN 0.496 nan 8.310 nan 0.000 0.478 367 E N -0.079 120.114 120.200 -0.013 0.000 2.479 367 E HA 0.244 4.644 4.350 0.084 0.000 0.193 367 E C 1.055 177.666 176.600 0.018 0.000 1.049 367 E CA 0.184 56.583 56.400 -0.001 0.000 0.870 367 E CB 0.161 29.858 29.700 -0.005 0.000 0.944 367 E HN 0.483 nan 8.360 nan 0.000 0.492 368 G N 3.028 111.847 108.800 0.032 0.000 2.198 368 G HA2 -0.343 3.667 3.960 0.084 0.000 0.260 368 G HA3 -0.343 3.667 3.960 0.084 0.000 0.260 368 G C 0.541 175.480 174.900 0.066 0.000 1.025 368 G CA 0.735 45.865 45.100 0.049 0.000 0.769 368 G HN 0.432 nan 8.290 nan 0.000 0.507 369 R N -1.625 118.927 120.500 0.088 0.000 2.668 369 R HA 0.484 4.874 4.340 0.084 0.000 0.435 369 R C 1.245 177.636 176.300 0.153 0.000 1.059 369 R CA -0.242 55.913 56.100 0.092 0.000 1.073 369 R CB -0.196 30.142 30.300 0.064 0.000 1.401 369 R HN 0.229 nan 8.270 nan 0.000 0.590 370 F N 1.485 121.463 119.950 0.047 0.000 2.186 370 F HA -0.020 4.557 4.527 0.083 0.000 0.299 370 F C 2.237 178.122 175.800 0.141 0.000 1.090 370 F CA 1.533 59.587 58.000 0.090 0.000 1.307 370 F CB -0.011 39.010 39.000 0.036 0.000 1.019 370 F HN 0.189 nan 8.300 nan 0.000 0.489 371 S N -0.362 115.275 115.700 -0.105 0.000 2.383 371 S HA -0.271 4.250 4.470 0.084 0.000 0.229 371 S C 2.088 176.598 174.600 -0.150 0.000 1.030 371 S CA 1.651 59.741 58.200 -0.184 0.000 1.002 371 S CB -0.451 62.724 63.200 -0.041 0.000 0.829 371 S HN 0.559 nan 8.310 nan 0.000 0.467 372 Q N 0.020 119.789 119.800 -0.051 0.000 2.123 372 Q HA 0.042 4.432 4.340 0.084 0.000 0.199 372 Q C 1.711 177.696 176.000 -0.026 0.000 0.966 372 Q CA 1.592 57.380 55.803 -0.026 0.000 0.845 372 Q CB -0.687 28.059 28.738 0.013 0.000 0.907 372 Q HN 0.682 nan 8.270 nan 0.000 0.439 373 F N 0.214 120.084 119.950 -0.132 0.000 2.102 373 F HA -0.106 4.471 4.527 0.083 0.000 0.298 373 F C 1.846 177.574 175.800 -0.121 0.000 1.105 373 F CA 1.647 59.584 58.000 -0.105 0.000 1.239 373 F CB -0.612 38.350 39.000 -0.063 0.000 0.991 373 F HN 0.106 nan 8.300 nan 0.000 0.474 374 A N -0.007 122.585 122.820 -0.381 0.000 1.902 374 A HA -0.256 4.114 4.320 0.084 0.000 0.217 374 A C 2.266 179.725 177.584 -0.209 0.000 1.181 374 A CA 1.806 53.598 52.037 -0.408 0.000 0.623 374 A CB -1.085 17.595 19.000 -0.533 0.000 0.818 374 A HN 0.633 nan 8.150 nan 0.000 0.443 375 Q N -0.507 119.190 119.800 -0.172 0.000 2.050 375 Q HA -0.218 4.172 4.340 0.084 0.000 0.202 375 Q C 1.306 177.256 176.000 -0.083 0.000 0.980 375 Q CA 1.847 57.599 55.803 -0.085 0.000 0.840 375 Q CB -0.127 28.571 28.738 -0.067 0.000 0.898 375 Q HN 0.625 nan 8.270 nan 0.000 0.424 376 D N -0.184 120.139 120.400 -0.128 0.000 2.144 376 D HA -0.146 4.545 4.640 0.084 0.000 0.200 376 D C 1.555 177.755 176.300 -0.166 0.000 0.978 376 D CA 0.696 54.621 54.000 -0.124 0.000 0.833 376 D CB -0.381 40.352 40.800 -0.113 0.000 0.961 376 D HN 0.249 nan 8.370 nan 0.000 0.470 377 F N 2.291 121.971 119.950 -0.450 0.000 2.069 377 F HA -0.189 4.387 4.527 0.083 0.000 0.298 377 F C 2.299 177.989 175.800 -0.184 0.000 1.113 377 F CA 1.615 59.355 58.000 -0.432 0.000 1.214 377 F CB -0.069 38.481 39.000 -0.749 0.000 0.978 377 F HN -0.215 nan 8.300 nan 0.000 0.474 378 R N 0.211 120.627 120.500 -0.140 0.000 2.096 378 R HA -0.111 4.280 4.340 0.084 0.000 0.235 378 R C 2.451 178.784 176.300 0.054 0.000 1.127 378 R CA 1.177 57.271 56.100 -0.010 0.000 0.968 378 R CB -0.891 29.573 30.300 0.274 0.000 0.861 378 R HN 0.431 nan 8.270 nan 0.000 0.440 379 A N 1.139 123.958 122.820 -0.001 0.000 1.902 379 A HA -0.179 4.192 4.320 0.084 0.000 0.217 379 A C 2.141 179.716 177.584 -0.015 0.000 1.181 379 A CA 1.376 53.425 52.037 0.020 0.000 0.623 379 A CB -0.364 18.632 19.000 -0.006 0.000 0.818 379 A HN 0.239 nan 8.150 nan 0.000 0.443 380 R N -2.659 117.786 120.500 -0.092 0.000 2.112 380 R HA -0.041 4.349 4.340 0.084 0.000 0.216 380 R C 2.010 178.232 176.300 -0.130 0.000 1.080 380 R CA 1.056 57.108 56.100 -0.080 0.000 0.996 380 R CB -0.395 29.871 30.300 -0.057 0.000 0.902 380 R HN 0.513 nan 8.270 nan 0.000 0.449 381 Y N 0.109 120.111 120.300 -0.497 0.000 2.274 381 Y HA -0.058 4.541 4.550 0.083 0.000 0.290 381 Y C -0.129 175.479 175.900 -0.487 0.000 1.145 381 Y CA 1.058 58.758 58.100 -0.668 0.000 1.203 381 Y CB 0.132 37.760 38.460 -1.386 0.000 0.984 381 Y HN -0.085 nan 8.280 nan 0.000 0.533 382 F N 0.000 119.912 119.950 -0.063 0.000 2.286 382 F HA 0.000 4.578 4.527 0.086 0.000 0.279 382 F CA 0.000 57.965 58.000 -0.058 0.000 1.383 382 F CB 0.000 39.007 39.000 0.012 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574