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 1f3e_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS 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 0.000 176.311 176.300 0.018 0.000 0.893 11 R CA 0.000 56.101 56.100 0.002 0.000 0.921 11 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 12 P HA 0.185 nan 4.420 nan 0.000 0.279 12 P C -0.256 177.096 177.300 0.086 0.000 1.276 12 P CA -0.538 62.595 63.100 0.054 0.000 0.801 12 P CB 1.026 32.760 31.700 0.056 0.000 1.127 13 R N -0.224 120.352 120.500 0.125 0.000 2.091 13 R HA -0.061 4.332 4.340 0.089 0.000 0.238 13 R C -0.272 176.204 176.300 0.293 0.000 1.136 13 R CA 1.209 57.416 56.100 0.179 0.000 0.959 13 R CB -0.119 30.291 30.300 0.183 0.000 0.856 13 R HN 0.526 nan 8.270 nan 0.000 0.437 14 F N -0.728 119.280 119.950 0.096 0.000 2.639 14 F HA 0.304 4.884 4.527 0.089 0.000 0.320 14 F C -1.638 174.231 175.800 0.114 0.000 1.128 14 F CA -0.568 57.501 58.000 0.116 0.000 1.037 14 F CB 2.088 41.174 39.000 0.142 0.000 1.288 14 F HN -0.156 nan 8.300 nan 0.000 0.463 15 S N 6.514 122.020 115.700 -0.322 0.000 2.706 15 S HA 0.496 5.020 4.470 0.089 0.000 0.270 15 S C -2.010 172.456 174.600 -0.224 0.000 1.163 15 S CA -0.360 57.754 58.200 -0.143 0.000 1.042 15 S CB 0.390 63.561 63.200 -0.048 0.000 1.079 15 S HN 0.560 nan 8.310 nan 0.000 0.474 16 F N 5.347 125.125 119.950 -0.286 0.000 2.415 16 F HA 0.755 5.335 4.527 0.088 0.000 0.348 16 F C -0.128 175.615 175.800 -0.095 0.000 1.119 16 F CA -0.647 57.225 58.000 -0.213 0.000 1.069 16 F CB 1.571 40.512 39.000 -0.098 0.000 1.124 16 F HN 0.506 nan 8.300 nan 0.000 0.472 17 S N 6.535 121.855 115.700 -0.633 0.000 2.571 17 S HA 0.672 5.195 4.470 0.089 0.000 0.284 17 S C -0.934 173.247 174.600 -0.699 0.000 1.128 17 S CA -0.824 57.030 58.200 -0.576 0.000 0.970 17 S CB 1.099 64.139 63.200 -0.268 0.000 1.039 17 S HN 0.558 nan 8.310 nan 0.000 0.485 18 I N 3.155 123.359 120.570 -0.610 0.000 2.312 18 I HA 0.413 4.636 4.170 0.089 0.000 0.291 18 I C 1.193 177.173 176.117 -0.228 0.000 1.031 18 I CA -0.621 60.429 61.300 -0.416 0.000 1.293 18 I CB 1.415 39.219 38.000 -0.327 0.000 1.403 18 I HN 0.955 nan 8.210 nan 0.000 0.484 19 A N 5.382 128.099 122.820 -0.172 0.000 1.984 19 A HA 0.611 4.985 4.320 0.089 0.000 0.214 19 A C 0.984 178.516 177.584 -0.087 0.000 1.173 19 A CA 0.820 52.788 52.037 -0.115 0.000 0.673 19 A CB 0.180 19.122 19.000 -0.097 0.000 0.830 19 A HN 0.726 nan 8.150 nan 0.000 0.453 20 A N -0.934 121.835 122.820 -0.085 0.000 2.587 20 A HA 0.788 5.161 4.320 0.089 0.000 0.293 20 A C -0.625 176.925 177.584 -0.057 0.000 1.087 20 A CA -0.756 51.244 52.037 -0.062 0.000 0.692 20 A CB 1.172 20.138 19.000 -0.056 0.000 1.291 20 A HN 0.292 nan 8.150 nan 0.000 0.407 21 R N 0.001 120.481 120.500 -0.034 0.000 2.774 21 R HA 0.698 5.092 4.340 0.089 0.000 0.272 21 R C -1.458 174.848 176.300 0.010 0.000 1.000 21 R CA -0.677 55.413 56.100 -0.017 0.000 0.906 21 R CB 2.531 32.827 30.300 -0.007 0.000 1.227 21 R HN 0.785 nan 8.270 nan 0.000 0.468 22 E N 0.879 121.100 120.200 0.036 0.000 2.466 22 E HA 0.295 4.699 4.350 0.089 0.000 0.308 22 E C -0.100 176.564 176.600 0.107 0.000 0.933 22 E CA 0.233 56.682 56.400 0.081 0.000 0.800 22 E CB 1.043 30.822 29.700 0.133 0.000 1.434 22 E HN 0.820 nan 8.360 nan 0.000 0.389 23 G N 4.391 113.239 108.800 0.080 0.000 2.556 23 G HA2 -0.392 3.621 3.960 0.089 0.000 0.283 23 G HA3 -0.392 3.621 3.960 0.089 0.000 0.283 23 G C 0.649 175.593 174.900 0.074 0.000 1.177 23 G CA 0.455 45.602 45.100 0.078 0.000 0.978 23 G HN 0.550 nan 8.290 nan 0.000 0.554 24 K N 1.336 121.787 120.400 0.085 0.000 2.365 24 K HA 0.461 4.834 4.320 0.089 0.000 0.197 24 K C 1.500 178.152 176.600 0.087 0.000 1.042 24 K CA 0.596 56.932 56.287 0.082 0.000 0.987 24 K CB 0.079 32.623 32.500 0.074 0.000 0.779 24 K HN 0.805 nan 8.250 nan 0.000 0.484 25 A N 2.060 124.935 122.820 0.091 0.000 2.462 25 A HA 0.271 4.644 4.320 0.089 0.000 0.243 25 A C -0.325 177.241 177.584 -0.030 0.000 1.076 25 A CA 0.003 52.049 52.037 0.014 0.000 0.773 25 A CB 0.229 19.196 19.000 -0.055 0.000 1.010 25 A HN 0.173 nan 8.150 nan 0.000 0.493 26 R N 0.173 120.643 120.500 -0.051 0.000 2.795 26 R HA 0.770 5.164 4.340 0.089 0.000 0.275 26 R C -0.664 175.598 176.300 -0.063 0.000 0.981 26 R CA -0.440 55.636 56.100 -0.039 0.000 0.917 26 R CB 2.109 32.421 30.300 0.020 0.000 1.202 26 R HN 0.645 nan 8.270 nan 0.000 0.469 27 T N -0.085 114.427 114.554 -0.068 0.000 2.916 27 T HA 0.789 5.193 4.350 0.089 0.000 0.298 27 T C -0.657 174.003 174.700 -0.067 0.000 1.031 27 T CA -0.001 62.061 62.100 -0.064 0.000 0.993 27 T CB 1.356 70.163 68.868 -0.102 0.000 1.045 27 T HN 0.768 nan 8.240 nan 0.000 0.454 28 G N 2.058 110.839 108.800 -0.031 0.000 2.529 28 G HA2 0.664 4.677 3.960 0.089 0.000 0.238 28 G HA3 0.664 4.677 3.960 0.089 0.000 0.238 28 G C -0.807 174.088 174.900 -0.008 0.000 1.207 28 G CA 0.105 45.154 45.100 -0.085 0.000 0.928 28 G HN 1.190 nan 8.290 nan 0.000 0.495 29 T N -1.954 112.586 114.554 -0.024 0.000 2.894 29 T HA 0.713 5.116 4.350 0.089 0.000 0.309 29 T C -1.201 173.560 174.700 0.102 0.000 1.208 29 T CA -0.576 61.547 62.100 0.040 0.000 1.016 29 T CB 1.885 70.739 68.868 -0.022 0.000 1.192 29 T HN 0.640 nan 8.240 nan 0.000 0.491 30 I N 1.613 122.222 120.570 0.066 0.000 2.382 30 I HA 0.362 4.586 4.170 0.089 0.000 0.286 30 I C -0.030 176.015 176.117 -0.120 0.000 1.002 30 I CA -0.705 60.556 61.300 -0.065 0.000 1.135 30 I CB 1.762 39.686 38.000 -0.127 0.000 1.288 30 I HN 0.660 nan 8.210 nan 0.000 0.448 31 E N 7.596 127.696 120.200 -0.167 0.000 2.197 31 E HA 0.601 5.005 4.350 0.089 0.000 0.281 31 E C -0.804 175.743 176.600 -0.089 0.000 0.995 31 E CA -0.449 55.893 56.400 -0.097 0.000 0.808 31 E CB 2.005 31.665 29.700 -0.067 0.000 1.093 31 E HN 0.472 nan 8.360 nan 0.000 0.394 32 M N 1.524 121.113 119.600 -0.018 0.000 2.691 32 M HA 0.288 4.822 4.480 0.089 0.000 0.293 32 M C 0.802 177.122 176.300 0.032 0.000 1.259 32 M CA -0.818 54.510 55.300 0.046 0.000 0.827 32 M CB 1.875 34.531 32.600 0.094 0.000 1.753 32 M HN 0.257 nan 8.290 nan 0.000 0.465 33 K N 0.335 120.762 120.400 0.045 0.000 2.074 33 K HA -0.112 4.262 4.320 0.089 0.000 0.209 33 K C 1.496 178.086 176.600 -0.017 0.000 1.048 33 K CA 1.619 57.915 56.287 0.014 0.000 0.926 33 K CB -0.012 32.498 32.500 0.017 0.000 0.713 33 K HN 0.453 nan 8.250 nan 0.000 0.444 34 R N -0.069 120.418 120.500 -0.022 0.000 2.313 34 R HA 0.080 4.474 4.340 0.089 0.000 0.199 34 R C 0.527 176.797 176.300 -0.049 0.000 0.958 34 R CA 0.329 56.393 56.100 -0.060 0.000 1.047 34 R CB 0.680 30.924 30.300 -0.093 0.000 0.955 34 R HN 0.239 nan 8.270 nan 0.000 0.481 35 G N -0.637 108.151 108.800 -0.021 0.000 2.337 35 G HA2 0.086 4.099 3.960 0.089 0.000 0.298 35 G HA3 0.086 4.099 3.960 0.089 0.000 0.298 35 G C -1.615 173.281 174.900 -0.006 0.000 1.335 35 G CA -1.003 44.083 45.100 -0.023 0.000 0.875 35 G HN -0.097 nan 8.290 nan 0.000 0.579 36 V N 0.485 120.394 119.914 -0.009 0.000 2.472 36 V HA 0.625 4.799 4.120 0.089 0.000 0.290 36 V C 0.218 176.322 176.094 0.016 0.000 1.037 36 V CA -0.501 61.796 62.300 -0.005 0.000 0.908 36 V CB 1.408 33.222 31.823 -0.013 0.000 0.985 36 V HN 0.590 nan 8.190 nan 0.000 0.454 37 I N 4.915 125.496 120.570 0.020 0.000 2.355 37 I HA 0.478 4.701 4.170 0.089 0.000 0.288 37 I C 0.226 176.370 176.117 0.045 0.000 0.999 37 I CA -0.485 60.839 61.300 0.040 0.000 1.163 37 I CB 1.336 39.357 38.000 0.035 0.000 1.316 37 I HN 0.497 nan 8.210 nan 0.000 0.454 38 R N 3.908 124.438 120.500 0.050 0.000 2.308 38 R HA 0.466 4.859 4.340 0.089 0.000 0.305 38 R C -0.090 176.250 176.300 0.066 0.000 1.053 38 R CA -0.345 55.783 56.100 0.046 0.000 0.957 38 R CB 1.188 31.507 30.300 0.033 0.000 1.022 38 R HN 0.664 nan 8.270 nan 0.000 0.461 39 T N 0.329 114.929 114.554 0.077 0.000 2.887 39 T HA 0.471 4.874 4.350 0.089 0.000 0.288 39 T C -2.662 172.071 174.700 0.055 0.000 1.021 39 T CA -2.855 59.301 62.100 0.094 0.000 1.000 39 T CB 2.207 71.165 68.868 0.150 0.000 1.034 39 T HN 0.185 nan 8.240 nan 0.000 0.467 40 P HA 0.415 nan 4.420 nan 0.000 0.268 40 P C -1.019 176.384 177.300 0.171 0.000 1.204 40 P CA -0.124 63.060 63.100 0.140 0.000 0.768 40 P CB 0.378 32.192 31.700 0.191 0.000 0.842 41 A N 3.347 126.293 122.820 0.210 0.000 2.355 41 A HA 0.701 5.074 4.320 0.089 0.000 0.324 41 A C -1.447 176.332 177.584 0.325 0.000 1.117 41 A CA -0.482 51.676 52.037 0.201 0.000 0.785 41 A CB 0.616 19.669 19.000 0.090 0.000 1.254 41 A HN 0.471 nan 8.150 nan 0.000 0.453 42 F N 2.043 122.086 119.950 0.154 0.000 2.467 42 F HA 0.693 5.271 4.527 0.085 0.000 0.336 42 F C -0.394 175.450 175.800 0.074 0.000 1.123 42 F CA -0.861 57.238 58.000 0.164 0.000 0.964 42 F CB 1.592 40.684 39.000 0.154 0.000 1.136 42 F HN 0.482 nan 8.300 nan 0.000 0.447 43 M N 8.306 127.457 119.600 -0.748 0.000 2.101 43 M HA 0.369 4.902 4.480 0.089 0.000 0.340 43 M C -2.505 173.374 176.300 -0.702 0.000 1.057 43 M CA -1.800 53.174 55.300 -0.543 0.000 0.984 43 M CB 1.407 33.770 32.600 -0.395 0.000 1.560 43 M HN 0.330 nan 8.290 nan 0.000 0.435 44 P HA 0.111 nan 4.420 nan 0.000 0.271 44 P C -0.828 176.304 177.300 -0.279 0.000 1.218 44 P CA -0.315 62.640 63.100 -0.242 0.000 0.780 44 P CB 0.662 32.280 31.700 -0.137 0.000 0.901 45 V N 2.950 122.742 119.914 -0.203 0.000 2.407 45 V HA 0.494 4.667 4.120 0.089 0.000 0.278 45 V C 0.973 176.971 176.094 -0.160 0.000 1.037 45 V CA -0.188 62.007 62.300 -0.175 0.000 0.900 45 V CB 1.075 32.826 31.823 -0.120 0.000 0.983 45 V HN 0.709 nan 8.190 nan 0.000 0.459 46 G N 2.802 111.497 108.800 -0.174 0.000 2.504 46 G HA2 0.406 4.419 3.960 0.089 0.000 0.326 46 G HA3 0.406 4.419 3.960 0.089 0.000 0.326 46 G C 0.588 175.422 174.900 -0.110 0.000 1.073 46 G CA -0.092 44.915 45.100 -0.154 0.000 1.030 46 G HN 0.669 nan 8.290 nan 0.000 0.448 47 T N 2.596 117.078 114.554 -0.120 0.000 2.571 47 T HA 0.007 4.411 4.350 0.089 0.000 0.255 47 T C 2.031 176.659 174.700 -0.121 0.000 1.100 47 T CA 1.520 63.517 62.100 -0.172 0.000 1.199 47 T CB -0.031 68.671 68.868 -0.278 0.000 0.870 47 T HN 0.572 nan 8.240 nan 0.000 0.399 48 A N 0.503 123.266 122.820 -0.096 0.000 3.260 48 A HA 0.687 5.061 4.320 0.089 0.000 0.268 48 A C 1.023 178.627 177.584 0.033 0.000 1.491 48 A CA 0.310 52.343 52.037 -0.006 0.000 1.181 48 A CB -1.368 17.631 19.000 -0.002 0.000 1.137 48 A HN 1.084 nan 8.150 nan 0.000 0.642 49 A N -0.643 122.197 122.820 0.034 0.000 2.869 49 A HA -0.075 4.299 4.320 0.089 0.000 0.280 49 A C 0.585 178.162 177.584 -0.012 0.000 1.458 49 A CA 1.367 53.439 52.037 0.060 0.000 0.776 49 A CB -2.213 16.931 19.000 0.240 0.000 1.028 49 A HN 2.098 nan 8.150 nan 0.000 0.547 50 T N -1.462 113.061 114.554 -0.052 0.000 3.159 50 T HA 0.481 4.885 4.350 0.089 0.000 0.343 50 T C -0.710 173.936 174.700 -0.091 0.000 1.364 50 T CA 0.296 62.353 62.100 -0.070 0.000 1.102 50 T CB 1.362 70.195 68.868 -0.059 0.000 1.263 50 T HN 1.166 nan 8.240 nan 0.000 0.477 51 V N 6.131 125.984 119.914 -0.102 0.000 2.372 51 V HA 0.343 4.516 4.120 0.089 0.000 0.261 51 V C 0.916 176.970 176.094 -0.065 0.000 1.055 51 V CA -0.620 61.616 62.300 -0.107 0.000 0.930 51 V CB 0.577 32.320 31.823 -0.134 0.000 1.031 51 V HN 0.943 nan 8.190 nan 0.000 0.479 52 K N 5.255 125.619 120.400 -0.060 0.000 2.434 52 K HA -0.050 4.323 4.320 0.089 0.000 0.266 52 K C 1.036 177.617 176.600 -0.032 0.000 1.096 52 K CA 0.948 57.208 56.287 -0.045 0.000 1.182 52 K CB -0.311 32.163 32.500 -0.043 0.000 0.813 52 K HN 1.307 nan 8.250 nan 0.000 0.490 53 A N 3.073 125.875 122.820 -0.031 0.000 2.887 53 A HA -0.182 4.192 4.320 0.089 0.000 0.257 53 A C -0.393 177.184 177.584 -0.012 0.000 1.372 53 A CA 1.272 53.294 52.037 -0.025 0.000 0.879 53 A CB -1.989 16.992 19.000 -0.031 0.000 1.082 53 A HN 0.583 nan 8.150 nan 0.000 0.703 54 L N -1.119 120.100 121.223 -0.007 0.000 2.436 54 L HA 0.448 4.841 4.340 0.089 0.000 0.268 54 L C 0.331 177.214 176.870 0.022 0.000 0.974 54 L CA -0.819 54.030 54.840 0.014 0.000 0.826 54 L CB 1.977 44.050 42.059 0.022 0.000 1.291 54 L HN 0.258 nan 8.230 nan 0.000 0.406 55 K N 2.628 123.053 120.400 0.042 0.000 2.258 55 K HA 0.182 4.555 4.320 0.089 0.000 0.264 55 K C -1.637 175.024 176.600 0.101 0.000 1.007 55 K CA -1.428 54.892 56.287 0.055 0.000 0.941 55 K CB 1.137 33.672 32.500 0.058 0.000 0.966 55 K HN 0.228 nan 8.250 nan 0.000 0.480 56 P HA -0.251 nan 4.420 nan 0.000 0.218 56 P C 0.727 178.212 177.300 0.309 0.000 1.148 56 P CA 1.312 64.587 63.100 0.291 0.000 0.822 56 P CB 0.117 32.023 31.700 0.345 0.000 0.784 57 E N -1.092 119.213 120.200 0.176 0.000 2.153 57 E HA -0.141 4.262 4.350 0.089 0.000 0.194 57 E C 1.228 177.915 176.600 0.145 0.000 0.988 57 E CA 1.515 57.993 56.400 0.130 0.000 0.811 57 E CB -1.424 28.324 29.700 0.080 0.000 0.746 57 E HN 0.154 nan 8.360 nan 0.000 0.466 58 T N 1.076 115.715 114.554 0.142 0.000 2.857 58 T HA -0.043 4.360 4.350 0.089 0.000 0.266 58 T C 2.078 176.874 174.700 0.161 0.000 1.048 58 T CA 1.064 63.246 62.100 0.135 0.000 1.139 58 T CB -0.088 68.847 68.868 0.111 0.000 0.874 58 T HN 0.033 nan 8.240 nan 0.000 0.455 59 V N 1.875 121.902 119.914 0.188 0.000 2.343 59 V HA -0.156 4.017 4.120 0.089 0.000 0.247 59 V C 2.661 178.938 176.094 0.305 0.000 1.051 59 V CA 1.639 64.057 62.300 0.197 0.000 1.036 59 V CB -0.553 31.343 31.823 0.120 0.000 0.654 59 V HN 0.255 nan 8.190 nan 0.000 0.451 60 R N 1.251 121.991 120.500 0.401 0.000 2.092 60 R HA -0.030 4.363 4.340 0.089 0.000 0.231 60 R C 2.112 178.520 176.300 0.180 0.000 1.119 60 R CA 1.798 58.078 56.100 0.300 0.000 0.970 60 R CB -1.023 29.350 30.300 0.122 0.000 0.864 60 R HN 0.425 nan 8.270 nan 0.000 0.440 61 A N -0.356 122.557 122.820 0.155 0.000 2.024 61 A HA -0.157 4.216 4.320 0.089 0.000 0.220 61 A C 2.092 179.762 177.584 0.143 0.000 1.164 61 A CA 2.019 54.132 52.037 0.126 0.000 0.643 61 A CB -1.164 17.908 19.000 0.120 0.000 0.806 61 A HN 0.633 nan 8.150 nan 0.000 0.451 62 T N -4.493 110.158 114.554 0.163 0.000 3.072 62 T HA 0.334 4.737 4.350 0.089 0.000 0.266 62 T C 1.410 176.210 174.700 0.167 0.000 1.127 62 T CA 1.369 63.569 62.100 0.167 0.000 1.107 62 T CB -0.038 68.924 68.868 0.156 0.000 0.910 62 T HN 1.666 nan 8.240 nan 0.000 0.513 63 G N 0.659 109.558 108.800 0.164 0.000 2.192 63 G HA2 0.090 4.104 3.960 0.089 0.000 0.193 63 G HA3 0.090 4.104 3.960 0.089 0.000 0.193 63 G C 0.244 175.247 174.900 0.171 0.000 0.999 63 G CA -0.191 44.998 45.100 0.149 0.000 0.659 63 G HN 1.094 nan 8.290 nan 0.000 0.503 64 A N 0.489 123.441 122.820 0.220 0.000 2.488 64 A HA 0.529 4.902 4.320 0.089 0.000 0.249 64 A C 1.019 178.800 177.584 0.329 0.000 1.083 64 A CA 0.948 53.140 52.037 0.259 0.000 0.768 64 A CB 0.279 19.424 19.000 0.242 0.000 1.017 64 A HN 0.178 nan 8.150 nan 0.000 0.496 65 D N 0.791 121.345 120.400 0.257 0.000 2.366 65 D HA 0.208 4.902 4.640 0.089 0.000 0.205 65 D C 0.242 176.750 176.300 0.346 0.000 1.022 65 D CA 0.838 54.977 54.000 0.232 0.000 0.868 65 D CB 0.453 41.331 40.800 0.129 0.000 0.953 65 D HN 0.581 nan 8.370 nan 0.000 0.514 66 I N 0.484 121.253 120.570 0.332 0.000 2.842 66 I HA 0.286 4.510 4.170 0.089 0.000 0.297 66 I C -1.782 174.314 176.117 -0.035 0.000 1.380 66 I CA -0.966 60.491 61.300 0.262 0.000 1.018 66 I CB 2.289 40.347 38.000 0.096 0.000 1.311 66 I HN -0.223 nan 8.210 nan 0.000 0.439 67 I N 4.070 124.494 120.570 -0.243 0.000 3.002 67 I HA 0.598 4.822 4.170 0.089 0.000 0.310 67 I C -1.840 174.088 176.117 -0.315 0.000 1.087 67 I CA -0.941 60.096 61.300 -0.438 0.000 1.017 67 I CB 2.131 39.643 38.000 -0.814 0.000 1.226 67 I HN 0.636 nan 8.210 nan 0.000 0.443 68 L N 2.462 123.513 121.223 -0.287 0.000 2.322 68 L HA 0.853 5.246 4.340 0.089 0.000 0.279 68 L C -0.089 176.680 176.870 -0.168 0.000 1.036 68 L CA -0.210 54.508 54.840 -0.202 0.000 0.807 68 L CB 1.513 43.470 42.059 -0.169 0.000 1.226 68 L HN 0.906 nan 8.230 nan 0.000 0.433 69 G N 2.633 111.366 108.800 -0.113 0.000 2.470 69 G HA2 0.328 4.341 3.960 0.089 0.000 0.320 69 G HA3 0.328 4.341 3.960 0.089 0.000 0.320 69 G C -1.140 173.760 174.900 -0.000 0.000 1.245 69 G CA -0.653 44.404 45.100 -0.071 0.000 0.935 69 G HN 0.781 nan 8.290 nan 0.000 0.476 70 N N 1.982 120.711 118.700 0.049 0.000 2.401 70 N HA 0.165 4.959 4.740 0.089 0.000 0.255 70 N C 1.255 176.864 175.510 0.164 0.000 1.110 70 N CA -0.363 52.779 53.050 0.154 0.000 0.949 70 N CB 1.327 39.999 38.487 0.308 0.000 1.110 70 N HN 0.407 nan 8.380 nan 0.000 0.490 71 T N 1.109 115.746 114.554 0.138 0.000 2.788 71 T HA -0.213 4.190 4.350 0.089 0.000 0.268 71 T C 1.533 176.302 174.700 0.115 0.000 1.044 71 T CA 1.091 63.256 62.100 0.109 0.000 1.139 71 T CB -0.340 68.594 68.868 0.110 0.000 0.867 71 T HN 0.549 nan 8.240 nan 0.000 0.454 72 Y N 1.995 122.304 120.300 0.015 0.000 2.097 72 Y HA -0.272 4.332 4.550 0.088 0.000 0.282 72 Y C 2.552 178.401 175.900 -0.085 0.000 1.152 72 Y CA 1.602 59.652 58.100 -0.082 0.000 1.136 72 Y CB -0.629 37.701 38.460 -0.217 0.000 0.975 72 Y HN 0.385 nan 8.280 nan 0.000 0.498 73 H N -0.233 118.834 119.070 -0.005 0.000 2.353 73 H HA -0.141 4.470 4.556 0.092 0.000 0.300 73 H C 2.427 177.698 175.328 -0.094 0.000 1.090 73 H CA 1.933 57.938 56.048 -0.073 0.000 1.327 73 H CB -0.477 29.329 29.762 0.073 0.000 1.383 73 H HN 0.385 nan 8.280 nan 0.000 0.508 74 L N 0.852 122.119 121.223 0.074 0.000 2.093 74 L HA -0.188 4.205 4.340 0.089 0.000 0.208 74 L C 2.892 179.725 176.870 -0.061 0.000 1.085 74 L CA 1.175 56.022 54.840 0.011 0.000 0.755 74 L CB -0.411 41.657 42.059 0.017 0.000 0.904 74 L HN 0.294 nan 8.230 nan 0.000 0.435 75 M N -1.515 118.026 119.600 -0.098 0.000 2.296 75 M HA -0.122 4.411 4.480 0.089 0.000 0.265 75 M C 1.906 178.080 176.300 -0.210 0.000 1.064 75 M CA 1.723 56.937 55.300 -0.142 0.000 1.109 75 M CB -0.332 32.184 32.600 -0.140 0.000 1.396 75 M HN 0.132 nan 8.290 nan 0.000 0.430 76 L N -0.142 120.928 121.223 -0.254 0.000 2.056 76 L HA 0.020 4.413 4.340 0.089 0.000 0.202 76 L C 2.827 179.636 176.870 -0.102 0.000 1.086 76 L CA 0.881 55.582 54.840 -0.230 0.000 0.758 76 L CB -0.719 41.160 42.059 -0.299 0.000 0.912 76 L HN 0.250 nan 8.230 nan 0.000 0.446 77 R N 0.946 121.405 120.500 -0.068 0.000 2.187 77 R HA -0.123 4.271 4.340 0.089 0.000 0.215 77 R C -0.460 175.833 176.300 -0.012 0.000 1.106 77 R CA 2.049 58.138 56.100 -0.018 0.000 0.869 77 R CB -1.688 28.626 30.300 0.024 0.000 0.789 77 R HN 0.198 nan 8.270 nan 0.000 0.447 78 P HA 0.181 nan 4.420 nan 0.000 0.220 78 P C -0.309 176.945 177.300 -0.078 0.000 1.152 78 P CA 1.387 64.468 63.100 -0.031 0.000 0.812 78 P CB 0.111 31.784 31.700 -0.045 0.000 0.792 79 G N -0.593 108.153 108.800 -0.090 0.000 2.770 79 G HA2 0.102 4.115 3.960 0.089 0.000 0.686 79 G HA3 0.102 4.115 3.960 0.089 0.000 0.686 79 G C 0.644 175.474 174.900 -0.117 0.000 1.180 79 G CA -0.306 44.739 45.100 -0.091 0.000 0.767 79 G HN 0.262 nan 8.290 nan 0.000 0.646 80 A N 1.094 123.858 122.820 -0.093 0.000 1.873 80 A HA 0.121 4.494 4.320 0.089 0.000 0.215 80 A C 2.108 179.633 177.584 -0.097 0.000 1.186 80 A CA 2.440 54.423 52.037 -0.091 0.000 0.616 80 A CB -0.408 18.558 19.000 -0.058 0.000 0.823 80 A HN 0.906 nan 8.150 nan 0.000 0.442 81 E N -0.540 119.616 120.200 -0.074 0.000 2.077 81 E HA -0.177 4.226 4.350 0.089 0.000 0.193 81 E C 2.152 178.699 176.600 -0.088 0.000 0.989 81 E CA 1.444 57.805 56.400 -0.065 0.000 0.800 81 E CB -0.242 29.432 29.700 -0.043 0.000 0.746 81 E HN 0.639 nan 8.360 nan 0.000 0.452 82 R N 0.425 120.860 120.500 -0.108 0.000 2.073 82 R HA -0.083 4.311 4.340 0.089 0.000 0.234 82 R C 2.176 178.350 176.300 -0.210 0.000 1.134 82 R CA 1.353 57.374 56.100 -0.132 0.000 0.952 82 R CB -0.323 29.900 30.300 -0.129 0.000 0.850 82 R HN 0.178 nan 8.270 nan 0.000 0.433 83 I N 0.871 121.265 120.570 -0.293 0.000 2.286 83 I HA -0.241 3.983 4.170 0.089 0.000 0.248 83 I C 2.518 178.499 176.117 -0.226 0.000 1.115 83 I CA 1.221 62.273 61.300 -0.413 0.000 1.392 83 I CB -0.371 37.379 38.000 -0.415 0.000 1.065 83 I HN 0.365 nan 8.210 nan 0.000 0.418 84 A N 0.822 123.550 122.820 -0.154 0.000 1.898 84 A HA -0.207 4.167 4.320 0.089 0.000 0.216 84 A C 2.289 179.827 177.584 -0.077 0.000 1.181 84 A CA 1.481 53.454 52.037 -0.107 0.000 0.620 84 A CB -0.409 18.535 19.000 -0.095 0.000 0.819 84 A HN 0.307 nan 8.150 nan 0.000 0.442 85 K N -0.893 119.462 120.400 -0.075 0.000 2.209 85 K HA -0.043 4.330 4.320 0.089 0.000 0.204 85 K C 1.057 177.637 176.600 -0.034 0.000 1.048 85 K CA 0.821 57.080 56.287 -0.047 0.000 0.940 85 K CB -0.195 32.279 32.500 -0.043 0.000 0.729 85 K HN 0.284 nan 8.250 nan 0.000 0.451 86 L N -0.527 120.664 121.223 -0.055 0.000 2.591 86 L HA 0.096 4.490 4.340 0.089 0.000 0.228 86 L C 1.227 178.117 176.870 0.034 0.000 1.133 86 L CA 1.092 55.930 54.840 -0.003 0.000 0.880 86 L CB -0.009 42.038 42.059 -0.020 0.000 1.033 86 L HN 0.440 nan 8.230 nan 0.000 0.450 87 G N -1.929 106.873 108.800 0.005 0.000 2.168 87 G HA2 0.130 4.144 3.960 0.089 0.000 0.197 87 G HA3 0.130 4.144 3.960 0.089 0.000 0.197 87 G C 0.658 175.581 174.900 0.039 0.000 0.997 87 G CA -0.212 44.905 45.100 0.028 0.000 0.658 87 G HN 0.883 nan 8.290 nan 0.000 0.513 88 G N -1.730 107.075 108.800 0.009 0.000 2.619 88 G HA2 0.202 4.215 3.960 0.089 0.000 0.686 88 G HA3 0.202 4.215 3.960 0.089 0.000 0.686 88 G C 0.432 175.384 174.900 0.087 0.000 1.256 88 G CA -0.025 45.093 45.100 0.030 0.000 0.826 88 G HN 1.504 nan 8.290 nan 0.000 0.619 89 L N 0.424 121.685 121.223 0.064 0.000 2.083 89 L HA 0.084 4.477 4.340 0.089 0.000 0.209 89 L C 2.519 179.468 176.870 0.130 0.000 1.083 89 L CA 3.078 57.968 54.840 0.084 0.000 0.752 89 L CB -0.933 41.104 42.059 -0.037 0.000 0.899 89 L HN 0.764 nan 8.230 nan 0.000 0.433 90 H N -1.676 117.487 119.070 0.155 0.000 2.290 90 H HA -0.163 4.445 4.556 0.087 0.000 0.298 90 H C 2.550 177.970 175.328 0.154 0.000 1.087 90 H CA 2.097 58.248 56.048 0.173 0.000 1.291 90 H CB -0.417 29.419 29.762 0.123 0.000 1.369 90 H HN 0.410 nan 8.280 nan 0.000 0.492 91 S N -0.447 115.412 115.700 0.265 0.000 2.356 91 S HA -0.193 4.330 4.470 0.089 0.000 0.223 91 S C 2.039 176.762 174.600 0.204 0.000 1.032 91 S CA 1.127 59.440 58.200 0.188 0.000 1.005 91 S CB -0.518 62.772 63.200 0.151 0.000 0.867 91 S HN 0.359 nan 8.310 nan 0.000 0.449 92 F N 3.056 123.040 119.950 0.057 0.000 2.065 92 F HA -0.130 4.455 4.527 0.097 0.000 0.298 92 F C 2.189 178.012 175.800 0.039 0.000 1.112 92 F CA 2.325 60.346 58.000 0.035 0.000 1.212 92 F CB -0.503 38.508 39.000 0.018 0.000 0.975 92 F HN 0.409 nan 8.300 nan 0.000 0.476 93 M N -1.708 117.930 119.600 0.063 0.000 2.509 93 M HA 0.412 4.946 4.480 0.089 0.000 0.250 93 M C 1.336 177.662 176.300 0.043 0.000 1.132 93 M CA 0.999 56.274 55.300 -0.042 0.000 1.080 93 M CB 0.146 32.758 32.600 0.020 0.000 1.408 93 M HN 0.207 nan 8.290 nan 0.000 0.484 94 G N 1.284 110.147 108.800 0.106 0.000 2.149 94 G HA2 -0.236 3.777 3.960 0.089 0.000 0.235 94 G HA3 -0.236 3.777 3.960 0.089 0.000 0.235 94 G C -0.738 174.287 174.900 0.209 0.000 1.018 94 G CA 0.100 45.272 45.100 0.120 0.000 0.728 94 G HN 0.746 nan 8.290 nan 0.000 0.508 95 W N 1.918 123.252 121.300 0.057 0.000 2.362 95 W HA 0.503 5.206 4.660 0.072 0.000 0.316 95 W C 0.180 176.810 176.519 0.186 0.000 1.024 95 W CA -0.091 57.300 57.345 0.078 0.000 1.270 95 W CB 1.169 30.649 29.460 0.034 0.000 1.273 95 W HN 0.281 nan 8.180 nan 0.000 0.424 96 D N 3.434 123.712 120.400 -0.203 0.000 2.349 96 D HA 0.067 4.761 4.640 0.089 0.000 0.214 96 D C 0.441 176.593 176.300 -0.247 0.000 1.063 96 D CA 0.173 54.093 54.000 -0.133 0.000 0.847 96 D CB 0.353 41.069 40.800 -0.140 0.000 0.933 96 D HN 0.196 nan 8.370 nan 0.000 0.513 97 R N 0.119 120.280 120.500 -0.565 0.000 2.602 97 R HA 0.491 4.885 4.340 0.089 0.000 0.237 97 R C -2.406 174.055 176.300 0.270 0.000 1.219 97 R CA -2.008 53.916 56.100 -0.294 0.000 1.121 97 R CB 0.029 30.002 30.300 -0.545 0.000 1.408 97 R HN -0.034 nan 8.270 nan 0.000 0.559 98 P HA 0.012 nan 4.420 nan 0.000 0.267 98 P C -0.816 176.761 177.300 0.461 0.000 1.200 98 P CA 0.747 64.060 63.100 0.355 0.000 0.772 98 P CB 0.432 32.250 31.700 0.197 0.000 0.855 99 I N 2.386 123.141 120.570 0.308 0.000 2.512 99 I HA 0.300 4.524 4.170 0.089 0.000 0.287 99 I C -0.464 175.652 176.117 -0.001 0.000 1.069 99 I CA -0.791 60.559 61.300 0.083 0.000 1.056 99 I CB 1.757 39.715 38.000 -0.070 0.000 1.229 99 I HN 0.174 nan 8.210 nan 0.000 0.429 100 L N 7.025 128.189 121.223 -0.098 0.000 2.289 100 L HA 0.609 5.002 4.340 0.089 0.000 0.285 100 L C -0.030 176.775 176.870 -0.109 0.000 1.049 100 L CA -0.003 54.743 54.840 -0.156 0.000 0.804 100 L CB 1.377 43.260 42.059 -0.292 0.000 1.195 100 L HN 0.694 nan 8.230 nan 0.000 0.428 101 T N -0.134 114.382 114.554 -0.064 0.000 2.797 101 T HA 0.485 4.888 4.350 0.089 0.000 0.279 101 T C -0.490 174.218 174.700 0.014 0.000 0.991 101 T CA -1.005 61.084 62.100 -0.017 0.000 0.979 101 T CB 1.363 70.238 68.868 0.011 0.000 0.943 101 T HN 0.626 nan 8.240 nan 0.000 0.444 102 D N 1.591 122.014 120.400 0.038 0.000 2.384 102 D HA 0.206 4.900 4.640 0.089 0.000 0.244 102 D C 1.424 177.783 176.300 0.099 0.000 1.251 102 D CA -0.424 53.613 54.000 0.060 0.000 0.961 102 D CB 0.429 41.259 40.800 0.050 0.000 1.116 102 D HN 0.501 nan 8.370 nan 0.000 0.484 103 S N -1.546 114.232 115.700 0.131 0.000 2.489 103 S HA 0.197 4.721 4.470 0.089 0.000 0.228 103 S C 1.830 176.597 174.600 0.278 0.000 0.995 103 S CA 0.466 58.805 58.200 0.232 0.000 0.934 103 S CB -0.598 62.801 63.200 0.331 0.000 0.771 103 S HN 1.268 nan 8.310 nan 0.000 0.522 104 G N 0.428 109.356 108.800 0.214 0.000 2.258 104 G HA2 -0.236 3.777 3.960 0.089 0.000 0.233 104 G HA3 -0.236 3.777 3.960 0.089 0.000 0.233 104 G C 1.099 176.102 174.900 0.171 0.000 1.006 104 G CA 0.139 45.369 45.100 0.216 0.000 0.620 104 G HN 0.978 nan 8.290 nan 0.000 0.511 105 G N 0.102 109.051 108.800 0.249 0.000 2.446 105 G HA2 -0.127 3.887 3.960 0.089 0.000 0.217 105 G HA3 -0.127 3.887 3.960 0.089 0.000 0.217 105 G C 1.419 176.287 174.900 -0.053 0.000 1.168 105 G CA 1.790 46.950 45.100 0.100 0.000 0.771 105 G HN 0.831 nan 8.290 nan 0.000 0.551 106 Y N 1.184 121.397 120.300 -0.145 0.000 2.165 106 Y HA -0.181 4.423 4.550 0.089 0.000 0.286 106 Y C 2.961 178.713 175.900 -0.247 0.000 1.155 106 Y CA 2.372 60.373 58.100 -0.165 0.000 1.164 106 Y CB -0.053 38.334 38.460 -0.121 0.000 0.978 106 Y HN 0.284 nan 8.280 nan 0.000 0.513 107 Q N -1.044 118.653 119.800 -0.172 0.000 2.435 107 Q HA -0.084 4.309 4.340 0.089 0.000 0.207 107 Q C 2.234 177.596 176.000 -1.064 0.000 0.956 107 Q CA 0.927 56.406 55.803 -0.539 0.000 0.917 107 Q CB 0.108 28.579 28.738 -0.444 0.000 0.997 107 Q HN 0.399 nan 8.270 nan 0.000 0.497 108 V N 0.572 119.987 119.914 -0.832 0.000 2.379 108 V HA -0.210 3.963 4.120 0.089 0.000 0.245 108 V C 1.970 177.722 176.094 -0.570 0.000 1.044 108 V CA 1.287 63.062 62.300 -0.876 0.000 1.036 108 V CB -0.159 31.265 31.823 -0.664 0.000 0.664 108 V HN 0.424 nan 8.190 nan 0.000 0.453 109 M N -0.756 118.585 119.600 -0.432 0.000 2.492 109 M HA 0.013 4.546 4.480 0.089 0.000 0.262 109 M C 2.064 178.149 176.300 -0.358 0.000 1.090 109 M CA 1.091 56.198 55.300 -0.323 0.000 1.110 109 M CB -0.959 31.477 32.600 -0.273 0.000 1.407 109 M HN 0.322 nan 8.290 nan 0.000 0.470 110 S N -0.029 115.385 115.700 -0.477 0.000 2.506 110 S HA 0.166 4.690 4.470 0.089 0.000 0.230 110 S C 1.709 176.109 174.600 -0.335 0.000 1.066 110 S CA 0.376 58.332 58.200 -0.407 0.000 0.940 110 S CB 0.265 63.177 63.200 -0.480 0.000 0.818 110 S HN 0.276 nan 8.310 nan 0.000 0.518 111 L N 1.582 122.523 121.223 -0.469 0.000 2.470 111 L HA 0.318 4.711 4.340 0.089 0.000 0.219 111 L C 1.237 177.923 176.870 -0.308 0.000 1.071 111 L CA 0.265 54.839 54.840 -0.444 0.000 0.850 111 L CB -0.402 41.279 42.059 -0.630 0.000 1.040 111 L HN 0.233 nan 8.230 nan 0.000 0.475 112 S N -1.575 113.970 115.700 -0.259 0.000 2.632 112 S HA 0.488 5.011 4.470 0.089 0.000 0.267 112 S C 0.382 175.042 174.600 0.100 0.000 1.276 112 S CA -0.561 57.685 58.200 0.078 0.000 0.998 112 S CB 1.294 64.592 63.200 0.164 0.000 0.953 112 S HN 0.061 nan 8.310 nan 0.000 0.547 113 S N 0.826 116.652 115.700 0.211 0.000 2.654 113 S HA 0.501 5.025 4.470 0.089 0.000 0.283 113 S C -0.076 174.623 174.600 0.165 0.000 1.180 113 S CA -0.852 57.440 58.200 0.153 0.000 1.021 113 S CB 0.156 63.445 63.200 0.148 0.000 1.018 113 S HN 0.824 nan 8.310 nan 0.000 0.532 114 L N 1.530 122.818 121.223 0.110 0.000 3.965 114 L HA -0.171 4.223 4.340 0.089 0.000 0.499 114 L C 0.578 177.530 176.870 0.136 0.000 1.194 114 L CA -0.068 54.832 54.840 0.100 0.000 0.707 114 L CB -2.146 39.963 42.059 0.083 0.000 1.414 114 L HN 0.758 nan 8.230 nan 0.000 0.802 115 T N -1.536 113.096 114.554 0.130 0.000 2.752 115 T HA 0.311 4.714 4.350 0.089 0.000 0.295 115 T C 0.093 174.871 174.700 0.129 0.000 0.923 115 T CA -0.726 61.470 62.100 0.161 0.000 1.112 115 T CB 1.651 70.578 68.868 0.098 0.000 0.884 115 T HN 0.365 nan 8.240 nan 0.000 0.525 116 K N 3.718 124.209 120.400 0.151 0.000 2.334 116 K HA 0.228 4.602 4.320 0.089 0.000 0.265 116 K C -0.161 176.529 176.600 0.150 0.000 1.039 116 K CA -0.504 55.856 56.287 0.121 0.000 0.920 116 K CB 0.700 33.259 32.500 0.098 0.000 1.160 116 K HN 0.692 nan 8.250 nan 0.000 0.451 117 Q N 1.590 121.475 119.800 0.142 0.000 2.222 117 Q HA 0.355 4.749 4.340 0.089 0.000 0.252 117 Q C -0.622 175.482 176.000 0.174 0.000 0.926 117 Q CA -0.579 55.335 55.803 0.185 0.000 0.899 117 Q CB 1.919 30.758 28.738 0.167 0.000 1.250 117 Q HN 0.779 nan 8.270 nan 0.000 0.441 118 S N -0.471 115.374 115.700 0.243 0.000 2.672 118 S HA 0.200 4.723 4.470 0.089 0.000 0.271 118 S C 0.263 175.071 174.600 0.346 0.000 1.171 118 S CA -0.779 57.551 58.200 0.218 0.000 0.817 118 S CB 1.171 64.470 63.200 0.166 0.000 1.150 118 S HN 0.622 nan 8.310 nan 0.000 0.478 119 E N 0.593 120.961 120.200 0.280 0.000 2.204 119 E HA -0.055 4.349 4.350 0.089 0.000 0.194 119 E C 1.584 178.490 176.600 0.509 0.000 0.989 119 E CA 1.761 58.387 56.400 0.376 0.000 0.824 119 E CB -0.166 29.664 29.700 0.217 0.000 0.756 119 E HN 0.663 nan 8.360 nan 0.000 0.477 120 E N -0.716 119.660 120.200 0.294 0.000 2.107 120 E HA 0.085 4.488 4.350 0.089 0.000 0.191 120 E C 0.802 177.423 176.600 0.035 0.000 0.982 120 E CA 1.183 57.674 56.400 0.151 0.000 0.809 120 E CB 0.062 29.813 29.700 0.086 0.000 0.756 120 E HN 0.264 nan 8.360 nan 0.000 0.459 121 G N -1.649 107.240 108.800 0.148 0.000 2.491 121 G HA2 0.187 4.201 3.960 0.089 0.000 0.183 121 G HA3 0.187 4.201 3.960 0.089 0.000 0.183 121 G C -1.574 173.468 174.900 0.237 0.000 1.221 121 G CA -0.287 44.812 45.100 -0.002 0.000 0.996 121 G HN 0.408 nan 8.290 nan 0.000 0.474 122 V N 0.537 120.576 119.914 0.209 0.000 2.686 122 V HA 0.772 4.946 4.120 0.089 0.000 0.306 122 V C -0.601 175.686 176.094 0.322 0.000 1.065 122 V CA 0.036 62.515 62.300 0.298 0.000 0.894 122 V CB 1.796 33.838 31.823 0.365 0.000 1.004 122 V HN 1.042 nan 8.190 nan 0.000 0.424 123 T N 7.971 122.687 114.554 0.270 0.000 2.824 123 T HA 0.831 5.234 4.350 0.089 0.000 0.280 123 T C -0.830 174.058 174.700 0.314 0.000 0.995 123 T CA -0.038 62.177 62.100 0.191 0.000 1.009 123 T CB 0.937 69.853 68.868 0.080 0.000 0.955 123 T HN 0.815 nan 8.240 nan 0.000 0.452 124 F N -0.465 119.550 119.950 0.109 0.000 2.741 124 F HA 0.709 5.289 4.527 0.089 0.000 0.313 124 F C -1.289 174.592 175.800 0.136 0.000 1.153 124 F CA -1.479 56.595 58.000 0.123 0.000 0.931 124 F CB 1.276 40.370 39.000 0.156 0.000 1.335 124 F HN 0.181 nan 8.300 nan 0.000 0.460 125 K N 1.156 121.736 120.400 0.300 0.000 2.164 125 K HA 0.497 4.871 4.320 0.089 0.000 0.258 125 K C -0.537 176.301 176.600 0.396 0.000 0.951 125 K CA -0.984 55.418 56.287 0.191 0.000 0.844 125 K CB 1.984 34.560 32.500 0.127 0.000 1.099 125 K HN 0.777 nan 8.250 nan 0.000 0.435 126 S N 1.841 117.727 115.700 0.311 0.000 2.549 126 S HA -0.018 4.506 4.470 0.089 0.000 0.283 126 S C 1.122 175.901 174.600 0.299 0.000 1.320 126 S CA -0.532 57.889 58.200 0.369 0.000 1.058 126 S CB 0.284 63.624 63.200 0.233 0.000 0.882 126 S HN 0.733 nan 8.310 nan 0.000 0.498 127 H N 4.380 123.579 119.070 0.215 0.000 2.543 127 H HA 0.174 4.783 4.556 0.088 0.000 0.269 127 H C 0.589 175.984 175.328 0.112 0.000 1.005 127 H CA -0.010 56.132 56.048 0.156 0.000 1.146 127 H CB -0.161 29.704 29.762 0.172 0.000 1.353 127 H HN 0.418 nan 8.280 nan 0.000 0.595 128 L N 0.774 121.855 121.223 -0.238 0.000 2.985 128 L HA 0.153 4.546 4.340 0.089 0.000 0.177 128 L C 1.562 178.392 176.870 -0.067 0.000 1.387 128 L CA 1.116 55.824 54.840 -0.219 0.000 0.982 128 L CB -0.422 41.489 42.059 -0.247 0.000 1.376 128 L HN 0.041 nan 8.230 nan 0.000 0.603 129 D N -0.494 119.886 120.400 -0.034 0.000 2.347 129 D HA 0.219 4.912 4.640 0.089 0.000 0.213 129 D C 1.085 177.386 176.300 0.003 0.000 0.985 129 D CA 0.972 54.965 54.000 -0.011 0.000 0.879 129 D CB 0.176 40.971 40.800 -0.009 0.000 0.919 129 D HN 0.533 nan 8.370 nan 0.000 0.526 130 G N 0.622 109.437 108.800 0.026 0.000 2.160 130 G HA2 -0.289 3.724 3.960 0.089 0.000 0.244 130 G HA3 -0.289 3.724 3.960 0.089 0.000 0.244 130 G C 0.529 175.426 174.900 -0.004 0.000 1.022 130 G CA 0.463 45.582 45.100 0.032 0.000 0.741 130 G HN 0.428 nan 8.290 nan 0.000 0.508 131 S N -0.905 114.782 115.700 -0.022 0.000 2.625 131 S HA 0.775 5.299 4.470 0.089 0.000 0.262 131 S C 0.430 174.871 174.600 -0.266 0.000 1.223 131 S CA -0.351 57.764 58.200 -0.142 0.000 0.993 131 S CB 1.824 64.930 63.200 -0.157 0.000 1.051 131 S HN 0.618 nan 8.310 nan 0.000 0.562 132 R N 0.427 120.605 120.500 -0.536 0.000 2.628 132 R HA 0.410 4.803 4.340 0.089 0.000 0.288 132 R C -1.589 174.133 176.300 -0.964 0.000 0.980 132 R CA -0.482 55.270 56.100 -0.580 0.000 0.891 132 R CB 1.261 31.378 30.300 -0.304 0.000 1.188 132 R HN 0.919 nan 8.270 nan 0.000 0.450 133 H N 3.500 122.207 119.070 -0.605 0.000 2.851 133 H HA 0.286 4.896 4.556 0.090 0.000 0.372 133 H C -0.724 174.328 175.328 -0.461 0.000 1.158 133 H CA -0.854 54.849 56.048 -0.574 0.000 1.159 133 H CB 2.286 31.623 29.762 -0.710 0.000 1.757 133 H HN 0.237 nan 8.280 nan 0.000 0.546 134 M N 3.587 123.132 119.600 -0.092 0.000 2.741 134 M HA 0.174 4.707 4.480 0.089 0.000 0.283 134 M C -1.377 174.919 176.300 -0.006 0.000 1.176 134 M CA -1.217 54.070 55.300 -0.023 0.000 1.139 134 M CB -0.929 31.646 32.600 -0.042 0.000 1.234 134 M HN 0.377 nan 8.290 nan 0.000 0.497 135 L N 3.221 124.504 121.223 0.100 0.000 2.410 135 L HA 0.505 4.898 4.340 0.089 0.000 0.273 135 L C 0.069 176.697 176.870 -0.404 0.000 1.152 135 L CA 0.729 55.522 54.840 -0.079 0.000 0.855 135 L CB 0.577 42.712 42.059 0.126 0.000 1.129 135 L HN 0.806 nan 8.230 nan 0.000 0.463 136 S N 3.469 118.750 115.700 -0.698 0.000 2.671 136 S HA 0.646 5.170 4.470 0.089 0.000 0.277 136 S C -2.405 171.586 174.600 -1.015 0.000 1.165 136 S CA -1.082 56.613 58.200 -0.842 0.000 0.822 136 S CB 1.504 64.456 63.200 -0.414 0.000 1.150 136 S HN 0.352 nan 8.310 nan 0.000 0.479 137 P HA -0.053 nan 4.420 nan 0.000 0.216 137 P C 0.861 178.047 177.300 -0.190 0.000 1.150 137 P CA 1.448 64.369 63.100 -0.299 0.000 0.837 137 P CB 0.016 31.628 31.700 -0.147 0.000 0.786 138 E N -1.105 118.982 120.200 -0.189 0.000 2.072 138 E HA -0.160 4.243 4.350 0.089 0.000 0.190 138 E C 2.125 178.657 176.600 -0.114 0.000 0.982 138 E CA 0.944 57.281 56.400 -0.105 0.000 0.803 138 E CB -0.586 29.063 29.700 -0.084 0.000 0.755 138 E HN -0.008 nan 8.360 nan 0.000 0.453 139 R N 0.460 120.852 120.500 -0.180 0.000 2.092 139 R HA 0.003 4.396 4.340 0.089 0.000 0.231 139 R C 2.259 178.480 176.300 -0.131 0.000 1.119 139 R CA 1.647 57.661 56.100 -0.144 0.000 0.970 139 R CB -0.848 29.355 30.300 -0.161 0.000 0.864 139 R HN 0.157 nan 8.270 nan 0.000 0.440 140 S N -0.250 115.317 115.700 -0.222 0.000 2.355 140 S HA -0.042 4.481 4.470 0.089 0.000 0.222 140 S C 1.862 176.467 174.600 0.008 0.000 1.031 140 S CA 1.202 59.329 58.200 -0.123 0.000 0.993 140 S CB -0.224 62.869 63.200 -0.178 0.000 0.859 140 S HN 0.311 nan 8.310 nan 0.000 0.453 141 I N 2.000 122.586 120.570 0.027 0.000 2.226 141 I HA -0.117 4.107 4.170 0.089 0.000 0.245 141 I C 2.592 178.771 176.117 0.104 0.000 1.100 141 I CA 1.547 62.914 61.300 0.111 0.000 1.374 141 I CB -1.538 36.543 38.000 0.135 0.000 1.057 141 I HN 0.562 nan 8.210 nan 0.000 0.413 142 E N 1.137 121.365 120.200 0.048 0.000 2.077 142 E HA -0.198 4.206 4.350 0.089 0.000 0.193 142 E C 2.423 179.078 176.600 0.093 0.000 0.989 142 E CA 1.078 57.517 56.400 0.064 0.000 0.800 142 E CB 0.035 29.742 29.700 0.013 0.000 0.746 142 E HN 0.429 nan 8.360 nan 0.000 0.452 143 I N 0.822 121.418 120.570 0.044 0.000 2.252 143 I HA -0.288 3.935 4.170 0.089 0.000 0.245 143 I C 2.557 178.698 176.117 0.040 0.000 1.102 143 I CA 1.197 62.513 61.300 0.026 0.000 1.385 143 I CB -0.264 37.739 38.000 0.005 0.000 1.064 143 I HN 0.207 nan 8.210 nan 0.000 0.414 144 Q N -0.459 119.385 119.800 0.074 0.000 2.170 144 Q HA -0.281 4.113 4.340 0.089 0.000 0.203 144 Q C 2.079 178.138 176.000 0.098 0.000 0.976 144 Q CA 1.768 57.622 55.803 0.086 0.000 0.858 144 Q CB -0.286 28.524 28.738 0.119 0.000 0.907 144 Q HN 0.583 nan 8.270 nan 0.000 0.433 145 H N 0.668 119.760 119.070 0.036 0.000 2.326 145 H HA -0.047 4.563 4.556 0.090 0.000 0.301 145 H C 1.792 177.124 175.328 0.008 0.000 1.081 145 H CA 1.380 57.437 56.048 0.015 0.000 1.334 145 H CB -0.209 29.543 29.762 -0.017 0.000 1.385 145 H HN 0.108 nan 8.280 nan 0.000 0.504 146 L N 0.001 121.136 121.223 -0.147 0.000 2.127 146 L HA -0.177 4.216 4.340 0.089 0.000 0.211 146 L C 2.359 179.132 176.870 -0.162 0.000 1.089 146 L CA 1.029 55.757 54.840 -0.187 0.000 0.757 146 L CB -0.340 41.684 42.059 -0.059 0.000 0.899 146 L HN 0.357 nan 8.230 nan 0.000 0.434 147 L N -0.654 120.512 121.223 -0.096 0.000 2.291 147 L HA 0.024 4.418 4.340 0.089 0.000 0.214 147 L C 1.469 178.321 176.870 -0.030 0.000 1.120 147 L CA 0.709 55.511 54.840 -0.064 0.000 0.799 147 L CB -0.559 41.480 42.059 -0.033 0.000 0.925 147 L HN 0.508 nan 8.230 nan 0.000 0.446 148 G N 0.329 109.101 108.800 -0.047 0.000 2.149 148 G HA2 -0.276 3.738 3.960 0.089 0.000 0.235 148 G HA3 -0.276 3.738 3.960 0.089 0.000 0.235 148 G C 0.326 175.326 174.900 0.166 0.000 1.018 148 G CA 0.370 45.492 45.100 0.037 0.000 0.728 148 G HN 0.304 nan 8.290 nan 0.000 0.508 149 S N -0.559 115.209 115.700 0.113 0.000 2.558 149 S HA 0.282 4.805 4.470 0.089 0.000 0.288 149 S C 1.412 176.120 174.600 0.180 0.000 1.318 149 S CA 0.705 58.986 58.200 0.135 0.000 1.056 149 S CB 0.450 63.704 63.200 0.089 0.000 0.853 149 S HN 0.305 nan 8.310 nan 0.000 0.505 150 D N 2.783 123.295 120.400 0.186 0.000 2.201 150 D HA 0.147 4.841 4.640 0.089 0.000 0.209 150 D C 0.209 176.580 176.300 0.119 0.000 0.961 150 D CA 0.938 55.040 54.000 0.169 0.000 0.861 150 D CB 0.215 41.124 40.800 0.183 0.000 0.997 150 D HN 0.492 nan 8.370 nan 0.000 0.486 151 I N 2.191 122.769 120.570 0.012 0.000 2.382 151 I HA 0.161 4.385 4.170 0.089 0.000 0.285 151 I C -0.587 175.453 176.117 -0.128 0.000 1.007 151 I CA -0.598 60.609 61.300 -0.155 0.000 1.142 151 I CB 2.415 40.143 38.000 -0.453 0.000 1.289 151 I HN -0.350 nan 8.210 nan 0.000 0.453 152 V N 6.761 126.649 119.914 -0.044 0.000 2.407 152 V HA 0.365 4.539 4.120 0.089 0.000 0.278 152 V C 0.410 176.487 176.094 -0.029 0.000 1.037 152 V CA -0.549 61.771 62.300 0.033 0.000 0.900 152 V CB 1.440 33.396 31.823 0.221 0.000 0.983 152 V HN 0.578 nan 8.190 nan 0.000 0.459 153 M N 3.771 123.376 119.600 0.009 0.000 2.233 153 M HA 0.500 5.033 4.480 0.089 0.000 0.355 153 M C 0.379 176.716 176.300 0.062 0.000 1.191 153 M CA -0.458 54.857 55.300 0.024 0.000 1.101 153 M CB 1.147 33.772 32.600 0.042 0.000 1.592 153 M HN 0.733 nan 8.290 nan 0.000 0.461 154 A N 3.268 126.099 122.820 0.019 0.000 2.445 154 A HA 0.260 4.634 4.320 0.089 0.000 0.242 154 A C -0.479 177.194 177.584 0.149 0.000 1.075 154 A CA -0.270 51.817 52.037 0.082 0.000 0.777 154 A CB -0.070 18.919 19.000 -0.019 0.000 1.013 154 A HN 0.743 nan 8.150 nan 0.000 0.493 155 F N 3.069 123.061 119.950 0.070 0.000 2.445 155 F HA 0.383 4.963 4.527 0.088 0.000 0.359 155 F C 0.352 176.293 175.800 0.235 0.000 1.101 155 F CA 0.007 58.056 58.000 0.081 0.000 1.177 155 F CB 0.452 39.434 39.000 -0.030 0.000 1.110 155 F HN 0.788 nan 8.300 nan 0.000 0.522 156 D N 3.645 123.872 120.400 -0.288 0.000 2.758 156 D HA 0.261 4.954 4.640 0.089 0.000 0.262 156 D C -1.515 174.696 176.300 -0.149 0.000 1.113 156 D CA -0.746 53.228 54.000 -0.043 0.000 1.114 156 D CB 1.096 41.867 40.800 -0.047 0.000 1.363 156 D HN 0.561 nan 8.370 nan 0.000 0.617 157 E N -0.383 119.761 120.200 -0.094 0.000 2.235 157 E HA 0.365 4.768 4.350 0.089 0.000 0.252 157 E C -1.292 175.257 176.600 -0.084 0.000 0.886 157 E CA -0.783 55.554 56.400 -0.106 0.000 0.767 157 E CB 1.181 30.747 29.700 -0.223 0.000 1.205 157 E HN 0.526 nan 8.360 nan 0.000 0.421 158 C N 4.229 123.502 119.300 -0.045 0.000 2.632 158 C HA 0.291 4.804 4.460 0.089 0.000 0.415 158 C C 0.376 175.360 174.990 -0.010 0.000 1.332 158 C CA 0.056 59.077 59.018 0.004 0.000 1.874 158 C CB -0.508 27.299 27.740 0.112 0.000 2.596 158 C HN 0.690 nan 8.230 nan 0.000 0.590 159 T N 8.857 123.414 114.554 0.006 0.000 2.780 159 T HA 0.338 4.742 4.350 0.089 0.000 0.294 159 T C -2.280 172.446 174.700 0.043 0.000 0.949 159 T CA -0.380 61.729 62.100 0.015 0.000 1.074 159 T CB 0.888 69.775 68.868 0.032 0.000 0.910 159 T HN 0.610 nan 8.240 nan 0.000 0.501 160 P HA 0.176 nan 4.420 nan 0.000 0.271 160 P C -1.205 176.147 177.300 0.087 0.000 1.218 160 P CA -0.444 62.682 63.100 0.043 0.000 0.780 160 P CB 0.321 32.022 31.700 0.001 0.000 0.901 161 Y N 4.286 124.579 120.300 -0.012 0.000 2.341 161 Y HA 0.461 5.065 4.550 0.090 0.000 0.337 161 Y C -1.945 173.949 175.900 -0.009 0.000 1.014 161 Y CA -2.238 55.854 58.100 -0.014 0.000 1.111 161 Y CB 0.748 39.194 38.460 -0.023 0.000 1.194 161 Y HN 0.357 nan 8.280 nan 0.000 0.462 162 P HA 0.540 nan 4.420 nan 0.000 0.281 162 P C -1.734 175.400 177.300 -0.277 0.000 1.249 162 P CA -0.499 62.078 63.100 -0.873 0.000 0.810 162 P CB 1.691 32.925 31.700 -0.777 0.000 1.008 163 A N 1.338 124.084 122.820 -0.124 0.000 2.365 163 A HA 0.628 5.002 4.320 0.089 0.000 0.318 163 A C 0.327 178.031 177.584 0.199 0.000 1.091 163 A CA -0.541 51.531 52.037 0.059 0.000 0.763 163 A CB 0.922 20.002 19.000 0.132 0.000 1.248 163 A HN 0.658 nan 8.150 nan 0.000 0.442 164 T N 0.407 115.030 114.554 0.114 0.000 2.904 164 T HA 0.419 4.822 4.350 0.089 0.000 0.290 164 T C -1.935 172.749 174.700 -0.026 0.000 1.018 164 T CA -1.319 60.820 62.100 0.065 0.000 1.075 164 T CB 0.870 69.730 68.868 -0.013 0.000 0.986 164 T HN 0.267 nan 8.240 nan 0.000 0.523 165 P HA -0.193 nan 4.420 nan 0.000 0.217 165 P C 1.952 179.075 177.300 -0.295 0.000 1.151 165 P CA 1.667 64.347 63.100 -0.700 0.000 0.849 165 P CB -0.090 31.180 31.700 -0.716 0.000 0.787 166 S N -0.698 114.897 115.700 -0.176 0.000 2.368 166 S HA -0.116 4.407 4.470 0.089 0.000 0.224 166 S C 1.970 176.531 174.600 -0.066 0.000 1.029 166 S CA 0.809 58.945 58.200 -0.107 0.000 0.988 166 S CB -0.902 62.248 63.200 -0.083 0.000 0.838 166 S HN 0.098 nan 8.310 nan 0.000 0.462 167 R N 1.462 121.938 120.500 -0.040 0.000 2.090 167 R HA 0.190 4.584 4.340 0.089 0.000 0.228 167 R C 2.743 179.046 176.300 0.005 0.000 1.110 167 R CA 1.068 57.158 56.100 -0.017 0.000 0.973 167 R CB -0.704 29.592 30.300 -0.005 0.000 0.869 167 R HN 0.569 nan 8.270 nan 0.000 0.440 168 A N 1.417 124.270 122.820 0.055 0.000 1.930 168 A HA -0.069 4.304 4.320 0.089 0.000 0.217 168 A C 2.358 179.974 177.584 0.054 0.000 1.175 168 A CA 1.578 53.686 52.037 0.118 0.000 0.627 168 A CB -0.465 18.745 19.000 0.349 0.000 0.815 168 A HN 0.371 nan 8.150 nan 0.000 0.443 169 A N -0.607 122.213 122.820 -0.000 0.000 1.898 169 A HA -0.037 4.337 4.320 0.089 0.000 0.216 169 A C 2.443 180.002 177.584 -0.042 0.000 1.181 169 A CA 1.971 53.992 52.037 -0.026 0.000 0.620 169 A CB -0.820 18.143 19.000 -0.060 0.000 0.819 169 A HN 0.436 nan 8.150 nan 0.000 0.442 170 S N -0.085 115.584 115.700 -0.052 0.000 2.368 170 S HA -0.110 4.414 4.470 0.089 0.000 0.225 170 S C 2.319 176.854 174.600 -0.108 0.000 1.030 170 S CA 1.444 59.600 58.200 -0.073 0.000 0.999 170 S CB -0.287 62.874 63.200 -0.066 0.000 0.844 170 S HN 0.600 nan 8.310 nan 0.000 0.459 171 S N 1.302 116.944 115.700 -0.096 0.000 2.368 171 S HA -0.008 4.516 4.470 0.089 0.000 0.224 171 S C 1.928 176.440 174.600 -0.146 0.000 1.029 171 S CA 1.002 59.120 58.200 -0.137 0.000 0.988 171 S CB -0.312 62.837 63.200 -0.085 0.000 0.838 171 S HN 0.404 nan 8.310 nan 0.000 0.462 172 M N 1.749 121.303 119.600 -0.077 0.000 2.117 172 M HA -0.109 4.425 4.480 0.089 0.000 0.262 172 M C 1.673 177.928 176.300 -0.074 0.000 1.065 172 M CA 1.752 57.019 55.300 -0.055 0.000 1.114 172 M CB -0.906 31.692 32.600 -0.003 0.000 1.361 172 M HN 0.280 nan 8.290 nan 0.000 0.408 173 E N -0.392 119.760 120.200 -0.079 0.000 2.110 173 E HA -0.227 4.176 4.350 0.089 0.000 0.193 173 E C 2.135 178.656 176.600 -0.132 0.000 0.988 173 E CA 1.387 57.741 56.400 -0.076 0.000 0.804 173 E CB -0.252 29.410 29.700 -0.063 0.000 0.745 173 E HN 0.528 nan 8.360 nan 0.000 0.458 174 R N 0.545 120.903 120.500 -0.236 0.000 2.092 174 R HA -0.068 4.325 4.340 0.089 0.000 0.231 174 R C 2.163 178.148 176.300 -0.525 0.000 1.119 174 R CA 1.508 57.338 56.100 -0.450 0.000 0.970 174 R CB -0.035 29.885 30.300 -0.633 0.000 0.864 174 R HN -0.032 nan 8.270 nan 0.000 0.440 175 S N 0.388 115.888 115.700 -0.335 0.000 2.383 175 S HA -0.076 4.447 4.470 0.089 0.000 0.227 175 S C 1.775 176.386 174.600 0.018 0.000 1.026 175 S CA 1.150 59.264 58.200 -0.143 0.000 0.981 175 S CB -0.023 63.118 63.200 -0.098 0.000 0.818 175 S HN 0.290 nan 8.310 nan 0.000 0.472 176 M N 1.070 120.670 119.600 0.001 0.000 2.254 176 M HA 0.070 4.603 4.480 0.089 0.000 0.265 176 M C 1.953 178.328 176.300 0.124 0.000 1.066 176 M CA 1.190 56.534 55.300 0.074 0.000 1.123 176 M CB -1.120 31.512 32.600 0.052 0.000 1.388 176 M HN 0.238 nan 8.290 nan 0.000 0.425 177 R N -1.324 119.228 120.500 0.086 0.000 2.090 177 R HA -0.151 4.243 4.340 0.089 0.000 0.228 177 R C 2.020 178.524 176.300 0.339 0.000 1.110 177 R CA 1.089 57.284 56.100 0.158 0.000 0.973 177 R CB -0.173 30.186 30.300 0.098 0.000 0.869 177 R HN 0.368 nan 8.270 nan 0.000 0.440 178 W N 0.460 121.824 121.300 0.106 0.000 2.467 178 W HA 0.121 4.834 4.660 0.089 0.000 0.275 178 W C 2.206 178.822 176.519 0.161 0.000 1.239 178 W CA 0.302 57.735 57.345 0.146 0.000 1.266 178 W CB -0.649 28.907 29.460 0.158 0.000 1.112 178 W HN 0.148 nan 8.180 nan 0.000 0.576 179 A N 0.244 123.283 122.820 0.365 0.000 1.930 179 A HA -0.178 4.196 4.320 0.089 0.000 0.217 179 A C 2.032 179.847 177.584 0.384 0.000 1.175 179 A CA 2.032 54.276 52.037 0.345 0.000 0.627 179 A CB -0.517 18.658 19.000 0.291 0.000 0.815 179 A HN 0.081 nan 8.150 nan 0.000 0.443 180 K N 0.319 120.889 120.400 0.284 0.000 2.057 180 K HA -0.047 4.327 4.320 0.089 0.000 0.206 180 K C 2.021 178.722 176.600 0.170 0.000 1.050 180 K CA 1.570 57.972 56.287 0.191 0.000 0.935 180 K CB -0.341 32.248 32.500 0.149 0.000 0.715 180 K HN 0.444 nan 8.250 nan 0.000 0.439 181 R N -0.215 120.405 120.500 0.200 0.000 2.092 181 R HA 0.008 4.402 4.340 0.089 0.000 0.231 181 R C 2.380 178.767 176.300 0.145 0.000 1.119 181 R CA 1.470 57.661 56.100 0.152 0.000 0.970 181 R CB -0.238 30.150 30.300 0.147 0.000 0.864 181 R HN 0.127 nan 8.270 nan 0.000 0.440 182 S N 0.549 116.368 115.700 0.198 0.000 2.355 182 S HA -0.147 4.376 4.470 0.089 0.000 0.222 182 S C 1.806 176.534 174.600 0.213 0.000 1.031 182 S CA 1.323 59.647 58.200 0.207 0.000 0.993 182 S CB -0.188 63.164 63.200 0.253 0.000 0.859 182 S HN 0.189 nan 8.310 nan 0.000 0.453 183 R N 2.201 122.820 120.500 0.198 0.000 2.080 183 R HA -0.112 4.282 4.340 0.089 0.000 0.236 183 R C 1.364 177.733 176.300 0.115 0.000 1.137 183 R CA 2.088 58.236 56.100 0.081 0.000 0.943 183 R CB -1.165 29.070 30.300 -0.108 0.000 0.846 183 R HN 0.230 nan 8.270 nan 0.000 0.431 184 D N 0.084 120.540 120.400 0.093 0.000 2.144 184 D HA -0.076 4.617 4.640 0.089 0.000 0.199 184 D C 1.721 178.072 176.300 0.085 0.000 0.984 184 D CA 1.745 55.790 54.000 0.075 0.000 0.834 184 D CB -0.444 40.390 40.800 0.057 0.000 0.955 184 D HN 0.405 nan 8.370 nan 0.000 0.465 185 A N 0.317 123.198 122.820 0.102 0.000 1.902 185 A HA -0.157 4.216 4.320 0.089 0.000 0.217 185 A C 2.126 179.768 177.584 0.096 0.000 1.181 185 A CA 0.974 53.056 52.037 0.076 0.000 0.623 185 A CB -1.016 18.027 19.000 0.072 0.000 0.818 185 A HN 0.252 nan 8.150 nan 0.000 0.443 186 F N 1.228 121.182 119.950 0.006 0.000 2.102 186 F HA -0.200 4.380 4.527 0.088 0.000 0.298 186 F C 1.749 177.538 175.800 -0.018 0.000 1.105 186 F CA 2.213 60.216 58.000 0.004 0.000 1.239 186 F CB -0.116 38.907 39.000 0.040 0.000 0.991 186 F HN 0.233 nan 8.300 nan 0.000 0.474 187 D N -0.468 120.055 120.400 0.205 0.000 2.178 187 D HA -0.122 4.571 4.640 0.089 0.000 0.202 187 D C 2.314 178.596 176.300 -0.031 0.000 0.974 187 D CA 1.319 55.366 54.000 0.078 0.000 0.841 187 D CB -0.354 40.507 40.800 0.100 0.000 0.953 187 D HN 0.229 nan 8.370 nan 0.000 0.478 188 S N -0.276 115.404 115.700 -0.033 0.000 2.561 188 S HA -0.017 4.507 4.470 0.089 0.000 0.225 188 S C 1.133 175.667 174.600 -0.110 0.000 0.977 188 S CA -0.028 58.139 58.200 -0.056 0.000 0.926 188 S CB 0.288 63.466 63.200 -0.036 0.000 0.769 188 S HN 0.128 nan 8.310 nan 0.000 0.533 189 R N 1.801 122.192 120.500 -0.181 0.000 2.522 189 R HA 0.230 4.623 4.340 0.089 0.000 0.290 189 R C 0.782 176.925 176.300 -0.262 0.000 1.216 189 R CA -0.192 55.749 56.100 -0.265 0.000 1.250 189 R CB 0.093 30.153 30.300 -0.400 0.000 1.143 189 R HN 0.144 nan 8.270 nan 0.000 0.553 190 K N 1.297 121.596 120.400 -0.168 0.000 2.049 190 K HA -0.321 4.052 4.320 0.089 0.000 0.219 190 K C 1.481 178.005 176.600 -0.126 0.000 1.056 190 K CA 2.289 58.502 56.287 -0.123 0.000 0.946 190 K CB -0.006 32.449 32.500 -0.075 0.000 0.723 190 K HN 0.592 nan 8.250 nan 0.000 0.453 191 E N 0.980 121.117 120.200 -0.106 0.000 2.097 191 E HA -0.304 4.099 4.350 0.089 0.000 0.196 191 E C 2.261 178.821 176.600 -0.067 0.000 1.000 191 E CA 1.586 57.959 56.400 -0.045 0.000 0.804 191 E CB 0.031 29.754 29.700 0.038 0.000 0.740 191 E HN 0.342 nan 8.360 nan 0.000 0.454 192 Q N -0.268 119.428 119.800 -0.175 0.000 2.046 192 Q HA -0.129 4.264 4.340 0.089 0.000 0.200 192 Q C 2.072 177.767 176.000 -0.510 0.000 0.975 192 Q CA 1.371 57.009 55.803 -0.274 0.000 0.836 192 Q CB -0.172 28.312 28.738 -0.422 0.000 0.896 192 Q HN 0.336 nan 8.270 nan 0.000 0.428 193 A N 0.658 123.128 122.820 -0.584 0.000 1.972 193 A HA -0.199 4.174 4.320 0.089 0.000 0.219 193 A C 1.659 179.213 177.584 -0.049 0.000 1.169 193 A CA 1.631 53.433 52.037 -0.391 0.000 0.635 193 A CB -0.366 18.508 19.000 -0.210 0.000 0.810 193 A HN 0.517 nan 8.150 nan 0.000 0.446 194 E N -0.699 119.469 120.200 -0.053 0.000 2.299 194 E HA -0.018 4.386 4.350 0.089 0.000 0.193 194 E C 0.986 177.616 176.600 0.049 0.000 0.998 194 E CA 0.587 56.996 56.400 0.016 0.000 0.851 194 E CB 0.060 29.760 29.700 -0.000 0.000 0.795 194 E HN 0.580 nan 8.360 nan 0.000 0.492 195 N N -0.375 118.351 118.700 0.043 0.000 2.332 195 N HA 0.133 4.926 4.740 0.089 0.000 0.190 195 N C 0.030 175.617 175.510 0.129 0.000 1.117 195 N CA 0.183 53.277 53.050 0.074 0.000 0.883 195 N CB 1.166 39.680 38.487 0.046 0.000 1.089 195 N HN -0.039 nan 8.380 nan 0.000 0.480 196 A N 0.486 123.408 122.820 0.170 0.000 2.309 196 A HA 0.873 5.246 4.320 0.089 0.000 0.317 196 A C -0.711 177.131 177.584 0.430 0.000 1.134 196 A CA -0.462 51.745 52.037 0.282 0.000 0.866 196 A CB 1.301 20.481 19.000 0.300 0.000 1.329 196 A HN 0.108 nan 8.150 nan 0.000 0.477 197 A N -0.331 122.674 122.820 0.308 0.000 2.354 197 A HA 0.771 5.144 4.320 0.089 0.000 0.321 197 A C -1.057 176.446 177.584 -0.136 0.000 1.125 197 A CA -0.527 51.547 52.037 0.061 0.000 0.799 197 A CB 1.126 20.063 19.000 -0.104 0.000 1.293 197 A HN 0.999 nan 8.150 nan 0.000 0.452 198 L N 1.369 122.378 121.223 -0.358 0.000 2.381 198 L HA 0.607 5.001 4.340 0.089 0.000 0.274 198 L C -1.834 175.094 176.870 0.096 0.000 0.988 198 L CA -0.474 54.136 54.840 -0.385 0.000 0.824 198 L CB 1.365 42.858 42.059 -0.943 0.000 1.263 198 L HN 0.676 nan 8.230 nan 0.000 0.410 199 F N 1.901 121.684 119.950 -0.278 0.000 2.443 199 F HA 0.630 5.211 4.527 0.091 0.000 0.335 199 F C 0.913 176.313 175.800 -0.667 0.000 1.104 199 F CA -1.030 56.744 58.000 -0.377 0.000 1.013 199 F CB 2.007 40.877 39.000 -0.216 0.000 1.136 199 F HN 0.377 nan 8.300 nan 0.000 0.470 200 G N 2.774 110.903 108.800 -1.118 0.000 2.437 200 G HA2 0.658 4.672 3.960 0.089 0.000 0.319 200 G HA3 0.658 4.672 3.960 0.089 0.000 0.319 200 G C -1.047 173.511 174.900 -0.570 0.000 1.158 200 G CA -0.617 43.582 45.100 -1.502 0.000 0.899 200 G HN 0.525 nan 8.290 nan 0.000 0.502 201 I N 0.627 120.982 120.570 -0.359 0.000 2.410 201 I HA 0.232 4.456 4.170 0.089 0.000 0.286 201 I C 0.199 176.256 176.117 -0.101 0.000 1.009 201 I CA -0.538 60.657 61.300 -0.175 0.000 1.111 201 I CB 1.992 39.907 38.000 -0.142 0.000 1.262 201 I HN 0.421 nan 8.210 nan 0.000 0.443 202 Q N 5.895 125.659 119.800 -0.060 0.000 2.314 202 Q HA 0.231 4.624 4.340 0.089 0.000 0.258 202 Q C -0.865 175.117 176.000 -0.030 0.000 0.954 202 Q CA -0.109 55.679 55.803 -0.024 0.000 0.890 202 Q CB 1.116 29.846 28.738 -0.014 0.000 1.210 202 Q HN 0.531 nan 8.270 nan 0.000 0.410 203 Q N 1.064 120.859 119.800 -0.008 0.000 3.156 203 Q HA 0.561 4.954 4.340 0.089 0.000 0.301 203 Q C -0.035 175.988 176.000 0.038 0.000 1.026 203 Q CA 0.005 55.808 55.803 0.000 0.000 0.827 203 Q CB 1.779 30.508 28.738 -0.015 0.000 1.490 203 Q HN 0.959 nan 8.270 nan 0.000 0.492 204 G N -0.343 108.495 108.800 0.063 0.000 2.198 204 G HA2 -0.169 3.844 3.960 0.089 0.000 0.156 204 G HA3 -0.169 3.844 3.960 0.089 0.000 0.156 204 G C 0.351 175.348 174.900 0.161 0.000 1.012 204 G CA 0.948 46.124 45.100 0.127 0.000 0.692 204 G HN 0.778 nan 8.290 nan 0.000 0.492 205 S N -2.154 113.595 115.700 0.081 0.000 4.059 205 S HA -0.375 4.148 4.470 0.089 0.000 0.624 205 S C 1.898 176.437 174.600 -0.103 0.000 2.019 205 S CA 3.588 61.787 58.200 -0.002 0.000 4.197 205 S CB -1.254 61.950 63.200 0.007 0.000 0.215 205 S HN 2.013 nan 8.310 nan 0.000 0.609 206 V N -0.160 119.515 119.914 -0.399 0.000 3.542 206 V HA 0.534 4.708 4.120 0.089 0.000 0.296 206 V C 0.337 176.289 176.094 -0.238 0.000 1.364 206 V CA 0.367 62.492 62.300 -0.291 0.000 1.118 206 V CB -0.545 31.104 31.823 -0.290 0.000 0.972 206 V HN 0.467 nan 8.190 nan 0.000 0.430 207 F N 1.465 121.513 119.950 0.164 0.000 2.421 207 F HA 0.486 5.066 4.527 0.090 0.000 0.358 207 F C 1.611 177.403 175.800 -0.012 0.000 1.115 207 F CA -0.750 57.286 58.000 0.060 0.000 1.160 207 F CB 1.115 40.126 39.000 0.019 0.000 1.123 207 F HN 0.118 nan 8.300 nan 0.000 0.508 208 E N 2.937 123.049 120.200 -0.146 0.000 2.085 208 E HA -0.280 4.123 4.350 0.089 0.000 0.194 208 E C 1.941 178.435 176.600 -0.176 0.000 0.994 208 E CA 1.831 57.911 56.400 -0.534 0.000 0.801 208 E CB 0.067 29.157 29.700 -1.016 0.000 0.743 208 E HN 0.750 nan 8.360 nan 0.000 0.453 209 N N 0.621 119.274 118.700 -0.079 0.000 2.188 209 N HA -0.187 4.607 4.740 0.089 0.000 0.184 209 N C 1.849 177.363 175.510 0.007 0.000 1.018 209 N CA 0.961 53.987 53.050 -0.040 0.000 0.858 209 N CB -0.458 38.005 38.487 -0.040 0.000 0.989 209 N HN 0.177 nan 8.380 nan 0.000 0.426 210 L N 1.163 122.424 121.223 0.063 0.000 2.056 210 L HA 0.055 4.449 4.340 0.089 0.000 0.207 210 L C 2.662 179.578 176.870 0.077 0.000 1.078 210 L CA 1.175 56.062 54.840 0.079 0.000 0.749 210 L CB -0.745 41.405 42.059 0.152 0.000 0.901 210 L HN 0.112 nan 8.230 nan 0.000 0.433 211 R N -0.722 119.841 120.500 0.105 0.000 2.096 211 R HA -0.179 4.215 4.340 0.089 0.000 0.235 211 R C 2.166 178.504 176.300 0.064 0.000 1.127 211 R CA 1.091 57.256 56.100 0.109 0.000 0.968 211 R CB -0.499 29.932 30.300 0.218 0.000 0.861 211 R HN 0.380 nan 8.270 nan 0.000 0.440 212 Q N 1.175 120.999 119.800 0.040 0.000 2.079 212 Q HA -0.131 4.263 4.340 0.089 0.000 0.200 212 Q C 1.937 177.943 176.000 0.011 0.000 0.974 212 Q CA 1.682 57.493 55.803 0.014 0.000 0.840 212 Q CB -0.031 28.700 28.738 -0.010 0.000 0.898 212 Q HN 0.379 nan 8.270 nan 0.000 0.430 213 Q N -0.872 118.936 119.800 0.014 0.000 2.119 213 Q HA -0.119 4.275 4.340 0.089 0.000 0.201 213 Q C 2.193 178.208 176.000 0.024 0.000 0.972 213 Q CA 1.392 57.204 55.803 0.014 0.000 0.847 213 Q CB -0.217 28.527 28.738 0.010 0.000 0.903 213 Q HN 0.348 nan 8.270 nan 0.000 0.433 214 S N 0.285 116.003 115.700 0.030 0.000 2.355 214 S HA -0.153 4.370 4.470 0.089 0.000 0.222 214 S C 2.030 176.655 174.600 0.042 0.000 1.031 214 S CA 1.087 59.309 58.200 0.036 0.000 0.993 214 S CB -0.225 62.994 63.200 0.032 0.000 0.859 214 S HN 0.454 nan 8.310 nan 0.000 0.453 215 A N 1.511 124.343 122.820 0.020 0.000 1.908 215 A HA -0.145 4.229 4.320 0.089 0.000 0.218 215 A C 1.878 179.460 177.584 -0.004 0.000 1.181 215 A CA 2.083 54.113 52.037 -0.012 0.000 0.627 215 A CB -1.020 17.953 19.000 -0.046 0.000 0.818 215 A HN 0.566 nan 8.150 nan 0.000 0.445 216 D N -0.015 120.390 120.400 0.008 0.000 2.117 216 D HA -0.036 4.658 4.640 0.089 0.000 0.197 216 D C 2.220 178.550 176.300 0.050 0.000 0.987 216 D CA 1.555 55.564 54.000 0.016 0.000 0.829 216 D CB -0.476 40.330 40.800 0.011 0.000 0.961 216 D HN 0.432 nan 8.370 nan 0.000 0.460 217 A N 0.409 123.269 122.820 0.067 0.000 1.930 217 A HA -0.121 4.253 4.320 0.089 0.000 0.217 217 A C 2.083 179.768 177.584 0.169 0.000 1.175 217 A CA 0.841 52.936 52.037 0.096 0.000 0.627 217 A CB -0.521 18.530 19.000 0.085 0.000 0.815 217 A HN 0.128 nan 8.150 nan 0.000 0.443 218 L N -0.419 120.934 121.223 0.216 0.000 2.027 218 L HA -0.064 4.330 4.340 0.089 0.000 0.206 218 L C 2.948 180.110 176.870 0.486 0.000 1.074 218 L CA 1.941 57.036 54.840 0.426 0.000 0.745 218 L CB -1.175 41.118 42.059 0.390 0.000 0.898 218 L HN 0.391 nan 8.230 nan 0.000 0.433 219 A N -1.001 121.970 122.820 0.252 0.000 1.972 219 A HA -0.224 4.149 4.320 0.089 0.000 0.219 219 A C 2.259 179.917 177.584 0.124 0.000 1.169 219 A CA 1.627 53.757 52.037 0.155 0.000 0.635 219 A CB -0.478 18.509 19.000 -0.022 0.000 0.810 219 A HN 0.431 nan 8.150 nan 0.000 0.446 220 E N 0.434 120.692 120.200 0.098 0.000 2.077 220 E HA -0.133 4.270 4.350 0.089 0.000 0.193 220 E C 1.642 178.262 176.600 0.034 0.000 0.989 220 E CA 1.516 57.950 56.400 0.057 0.000 0.800 220 E CB -0.381 29.351 29.700 0.053 0.000 0.746 220 E HN 0.650 nan 8.360 nan 0.000 0.452 221 I N -0.317 120.280 120.570 0.045 0.000 2.233 221 I HA 0.047 4.270 4.170 0.089 0.000 0.243 221 I C 0.959 176.940 176.117 -0.227 0.000 1.093 221 I CA 0.796 62.045 61.300 -0.085 0.000 1.380 221 I CB -0.354 37.594 38.000 -0.088 0.000 1.067 221 I HN 0.308 nan 8.210 nan 0.000 0.413 222 G N 1.100 109.799 108.800 -0.168 0.000 3.409 222 G HA2 -0.158 3.855 3.960 0.089 0.000 0.686 222 G HA3 -0.158 3.855 3.960 0.089 0.000 0.686 222 G C -0.845 173.738 174.900 -0.529 0.000 1.017 222 G CA -0.846 44.164 45.100 -0.149 0.000 0.854 222 G HN 0.069 nan 8.290 nan 0.000 0.508 223 F N 0.637 120.511 119.950 -0.127 0.000 2.620 223 F HA 0.531 5.111 4.527 0.089 0.000 0.320 223 F C 1.058 176.566 175.800 -0.488 0.000 1.069 223 F CA -1.004 56.736 58.000 -0.432 0.000 0.953 223 F CB 1.618 40.163 39.000 -0.759 0.000 1.322 223 F HN 0.329 nan 8.300 nan 0.000 0.479 224 D N 0.513 120.704 120.400 -0.349 0.000 2.269 224 D HA 0.155 4.849 4.640 0.089 0.000 0.208 224 D C 0.658 176.504 176.300 -0.758 0.000 0.963 224 D CA 0.925 54.588 54.000 -0.563 0.000 0.864 224 D CB 0.346 40.585 40.800 -0.935 0.000 0.936 224 D HN 0.598 nan 8.370 nan 0.000 0.505 225 G N -0.842 107.200 108.800 -1.263 0.000 2.692 225 G HA2 0.486 4.500 3.960 0.089 0.000 0.291 225 G HA3 0.486 4.500 3.960 0.089 0.000 0.291 225 G C -2.014 172.011 174.900 -1.459 0.000 1.423 225 G CA -0.701 43.304 45.100 -1.824 0.000 0.843 225 G HN -0.077 nan 8.290 nan 0.000 0.486 226 Y N -0.024 119.944 120.300 -0.552 0.000 2.346 226 Y HA 0.669 5.272 4.550 0.089 0.000 0.332 226 Y C 0.496 176.336 175.900 -0.099 0.000 0.985 226 Y CA -0.693 57.260 58.100 -0.244 0.000 1.112 226 Y CB 2.342 40.724 38.460 -0.131 0.000 1.170 226 Y HN 0.805 nan 8.280 nan 0.000 0.447 227 A N 2.346 125.178 122.820 0.020 0.000 2.312 227 A HA 0.747 5.121 4.320 0.089 0.000 0.328 227 A C -0.946 176.579 177.584 -0.099 0.000 1.158 227 A CA -0.720 51.294 52.037 -0.038 0.000 0.821 227 A CB 0.743 19.651 19.000 -0.153 0.000 1.170 227 A HN 0.539 nan 8.150 nan 0.000 0.490 228 V N 2.966 122.796 119.914 -0.139 0.000 2.320 228 V HA 0.489 4.663 4.120 0.089 0.000 0.265 228 V C 1.039 177.038 176.094 -0.158 0.000 1.048 228 V CA 0.221 62.449 62.300 -0.121 0.000 0.865 228 V CB 0.397 32.157 31.823 -0.105 0.000 1.043 228 V HN 1.079 nan 8.190 nan 0.000 0.474 229 G N 2.602 111.322 108.800 -0.134 0.000 2.535 229 G HA2 0.547 4.561 3.960 0.089 0.000 0.303 229 G HA3 0.547 4.561 3.960 0.089 0.000 0.303 229 G C 0.884 175.734 174.900 -0.084 0.000 1.237 229 G CA -0.030 44.989 45.100 -0.136 0.000 0.986 229 G HN 1.497 nan 8.290 nan 0.000 0.494 230 G N -1.846 106.918 108.800 -0.061 0.000 2.143 230 G HA2 -0.212 3.802 3.960 0.089 0.000 0.248 230 G HA3 -0.212 3.802 3.960 0.089 0.000 0.248 230 G C 0.173 175.051 174.900 -0.036 0.000 0.991 230 G CA 0.712 45.800 45.100 -0.020 0.000 0.689 230 G HN 0.599 nan 8.290 nan 0.000 0.522 231 L N -1.675 119.507 121.223 -0.067 0.000 2.256 231 L HA 0.728 5.121 4.340 0.089 0.000 0.261 231 L C 1.503 178.327 176.870 -0.077 0.000 1.022 231 L CA -0.669 54.117 54.840 -0.089 0.000 0.828 231 L CB 1.724 43.730 42.059 -0.087 0.000 1.374 231 L HN 1.199 nan 8.230 nan 0.000 0.436 232 A N 0.555 123.320 122.820 -0.092 0.000 2.869 232 A HA -0.132 4.241 4.320 0.089 0.000 0.280 232 A C 0.324 177.891 177.584 -0.028 0.000 1.458 232 A CA 0.840 52.842 52.037 -0.060 0.000 0.776 232 A CB -2.286 16.698 19.000 -0.026 0.000 1.028 232 A HN 0.965 nan 8.150 nan 0.000 0.547 233 V N -4.436 115.447 119.914 -0.053 0.000 2.988 233 V HA 0.687 4.861 4.120 0.089 0.000 0.356 233 V C 1.328 177.426 176.094 0.006 0.000 1.380 233 V CA 0.576 62.889 62.300 0.022 0.000 1.184 233 V CB -0.250 31.622 31.823 0.080 0.000 1.204 233 V HN 2.395 nan 8.190 nan 0.000 0.530 234 G N 1.570 110.321 108.800 -0.082 0.000 2.168 234 G HA2 -0.207 3.807 3.960 0.089 0.000 0.197 234 G HA3 -0.207 3.807 3.960 0.089 0.000 0.197 234 G C 0.678 175.426 174.900 -0.252 0.000 0.997 234 G CA 0.303 45.374 45.100 -0.050 0.000 0.658 234 G HN 0.717 nan 8.290 nan 0.000 0.513 235 E N 1.267 121.079 120.200 -0.647 0.000 2.442 235 E HA 0.403 4.806 4.350 0.089 0.000 0.195 235 E C 1.186 177.557 176.600 -0.382 0.000 1.030 235 E CA 1.217 57.050 56.400 -0.945 0.000 0.869 235 E CB -0.107 28.834 29.700 -1.264 0.000 0.857 235 E HN 2.006 nan 8.360 nan 0.000 0.505 236 G N 1.686 110.330 108.800 -0.260 0.000 2.705 236 G HA2 -0.307 3.707 3.960 0.089 0.000 0.686 236 G HA3 -0.307 3.707 3.960 0.089 0.000 0.686 236 G C 0.164 174.912 174.900 -0.253 0.000 1.285 236 G CA 0.069 45.053 45.100 -0.194 0.000 0.800 236 G HN 0.214 nan 8.290 nan 0.000 0.611 237 Q N -0.254 119.370 119.800 -0.294 0.000 2.084 237 Q HA -0.157 4.236 4.340 0.089 0.000 0.202 237 Q C 2.057 177.716 176.000 -0.568 0.000 0.978 237 Q CA 2.291 57.774 55.803 -0.533 0.000 0.844 237 Q CB -0.115 28.278 28.738 -0.574 0.000 0.898 237 Q HN 0.678 nan 8.270 nan 0.000 0.426 238 D N 0.214 120.432 120.400 -0.304 0.000 2.104 238 D HA -0.192 4.501 4.640 0.089 0.000 0.194 238 D C 1.737 177.983 176.300 -0.091 0.000 0.994 238 D CA 1.485 55.398 54.000 -0.146 0.000 0.830 238 D CB -0.179 40.576 40.800 -0.074 0.000 0.959 238 D HN 0.290 nan 8.370 nan 0.000 0.452 239 E N 0.103 120.228 120.200 -0.125 0.000 2.072 239 E HA -0.097 4.307 4.350 0.089 0.000 0.191 239 E C 2.052 178.576 176.600 -0.126 0.000 0.985 239 E CA 0.596 56.933 56.400 -0.105 0.000 0.801 239 E CB -0.216 29.402 29.700 -0.138 0.000 0.750 239 E HN 0.243 nan 8.360 nan 0.000 0.452 240 M N -0.746 118.749 119.600 -0.174 0.000 2.080 240 M HA -0.159 4.375 4.480 0.089 0.000 0.260 240 M C 1.313 177.646 176.300 0.055 0.000 1.068 240 M CA 1.501 56.730 55.300 -0.117 0.000 1.109 240 M CB -0.140 32.367 32.600 -0.155 0.000 1.342 240 M HN 0.118 nan 8.290 nan 0.000 0.405 241 F N 0.360 120.255 119.950 -0.092 0.000 2.134 241 F HA -0.114 4.466 4.527 0.088 0.000 0.299 241 F C 2.679 178.398 175.800 -0.134 0.000 1.097 241 F CA 1.391 59.343 58.000 -0.080 0.000 1.264 241 F CB -1.349 37.629 39.000 -0.036 0.000 1.001 241 F HN 0.266 nan 8.300 nan 0.000 0.479 242 R N 0.273 120.812 120.500 0.064 0.000 2.081 242 R HA -0.122 4.272 4.340 0.089 0.000 0.235 242 R C 2.110 178.208 176.300 -0.338 0.000 1.131 242 R CA 1.410 57.484 56.100 -0.043 0.000 0.960 242 R CB -0.318 29.994 30.300 0.020 0.000 0.856 242 R HN 0.134 nan 8.270 nan 0.000 0.436 243 V N 1.155 120.825 119.914 -0.407 0.000 2.379 243 V HA -0.212 3.961 4.120 0.089 0.000 0.245 243 V C 2.316 177.890 176.094 -0.866 0.000 1.044 243 V CA 1.458 63.251 62.300 -0.845 0.000 1.036 243 V CB -0.334 31.275 31.823 -0.358 0.000 0.664 243 V HN 0.333 nan 8.190 nan 0.000 0.453 244 L N -0.226 120.770 121.223 -0.377 0.000 2.131 244 L HA -0.184 4.210 4.340 0.089 0.000 0.210 244 L C 2.393 179.112 176.870 -0.251 0.000 1.092 244 L CA 1.350 56.048 54.840 -0.236 0.000 0.759 244 L CB -0.760 41.263 42.059 -0.061 0.000 0.903 244 L HN 0.347 nan 8.230 nan 0.000 0.435 245 D N 0.448 120.690 120.400 -0.263 0.000 2.116 245 D HA -0.233 4.460 4.640 0.089 0.000 0.193 245 D C 1.876 178.137 176.300 -0.066 0.000 0.998 245 D CA 1.893 55.811 54.000 -0.136 0.000 0.836 245 D CB -0.194 40.567 40.800 -0.066 0.000 0.951 245 D HN 0.488 nan 8.370 nan 0.000 0.449 246 F N -0.499 119.453 119.950 0.003 0.000 2.619 246 F HA 0.353 4.934 4.527 0.090 0.000 0.293 246 F C 2.145 177.931 175.800 -0.024 0.000 1.119 246 F CA -0.074 57.923 58.000 -0.006 0.000 1.445 246 F CB -0.539 38.464 39.000 0.004 0.000 1.119 246 F HN -0.249 nan 8.300 nan 0.000 0.573 247 S N 1.109 116.804 115.700 -0.007 0.000 2.362 247 S HA -0.061 4.463 4.470 0.089 0.000 0.221 247 S C 2.189 176.754 174.600 -0.057 0.000 1.032 247 S CA 1.224 59.449 58.200 0.041 0.000 0.973 247 S CB -0.524 62.633 63.200 -0.073 0.000 0.849 247 S HN 0.256 nan 8.310 nan 0.000 0.465 248 V N 2.756 122.600 119.914 -0.117 0.000 2.343 248 V HA -0.090 4.084 4.120 0.089 0.000 0.247 248 V C -0.898 175.080 176.094 -0.194 0.000 1.051 248 V CA 1.584 63.765 62.300 -0.199 0.000 1.036 248 V CB -1.903 29.832 31.823 -0.145 0.000 0.654 248 V HN 0.327 nan 8.190 nan 0.000 0.451 249 P HA -0.092 nan 4.420 nan 0.000 0.225 249 P C 1.711 178.980 177.300 -0.051 0.000 1.148 249 P CA 1.298 64.376 63.100 -0.036 0.000 0.779 249 P CB -0.121 31.588 31.700 0.015 0.000 0.780 250 M N -1.978 117.585 119.600 -0.061 0.000 2.419 250 M HA 0.004 4.538 4.480 0.089 0.000 0.264 250 M C 0.693 176.909 176.300 -0.141 0.000 1.082 250 M CA 0.791 56.052 55.300 -0.064 0.000 1.119 250 M CB -0.452 32.135 32.600 -0.022 0.000 1.398 250 M HN -0.104 nan 8.290 nan 0.000 0.453 251 L N 0.401 121.486 121.223 -0.231 0.000 2.439 251 L HA 0.299 4.692 4.340 0.089 0.000 0.261 251 L C -2.114 174.602 176.870 -0.258 0.000 1.153 251 L CA -2.226 52.398 54.840 -0.359 0.000 0.808 251 L CB -0.392 41.388 42.059 -0.465 0.000 1.126 251 L HN -0.258 nan 8.230 nan 0.000 0.460 252 P HA -0.033 nan 4.420 nan 0.000 0.263 252 P C -0.124 177.263 177.300 0.145 0.000 1.195 252 P CA 0.222 63.259 63.100 -0.105 0.000 0.762 252 P CB 0.559 32.166 31.700 -0.156 0.000 0.799 253 D N 2.730 123.213 120.400 0.139 0.000 2.178 253 D HA -0.188 4.505 4.640 0.089 0.000 0.201 253 D C 1.042 177.446 176.300 0.174 0.000 0.980 253 D CA 1.155 55.274 54.000 0.200 0.000 0.842 253 D CB -0.021 40.850 40.800 0.119 0.000 0.948 253 D HN 0.378 nan 8.370 nan 0.000 0.472 254 D N -0.770 119.727 120.400 0.161 0.000 2.324 254 D HA -0.027 4.666 4.640 0.089 0.000 0.235 254 D C -0.074 176.441 176.300 0.358 0.000 1.095 254 D CA 0.217 54.331 54.000 0.191 0.000 0.871 254 D CB 0.047 40.923 40.800 0.127 0.000 0.906 254 D HN 0.030 nan 8.370 nan 0.000 0.522 255 K N 0.605 121.188 120.400 0.306 0.000 2.385 255 K HA 0.472 4.846 4.320 0.089 0.000 0.248 255 K C -2.846 173.626 176.600 -0.213 0.000 0.955 255 K CA -2.375 54.044 56.287 0.221 0.000 0.816 255 K CB 1.561 34.239 32.500 0.298 0.000 1.250 255 K HN -0.131 nan 8.250 nan 0.000 0.434 256 P HA 0.054 nan 4.420 nan 0.000 0.268 256 P C -0.847 176.289 177.300 -0.273 0.000 1.205 256 P CA 0.212 62.825 63.100 -0.811 0.000 0.771 256 P CB 0.317 31.639 31.700 -0.629 0.000 0.858 257 H N 2.084 121.068 119.070 -0.144 0.000 2.551 257 H HA 0.282 4.891 4.556 0.089 0.000 0.321 257 H C -0.886 174.434 175.328 -0.014 0.000 1.028 257 H CA -0.383 55.636 56.048 -0.048 0.000 1.215 257 H CB 0.259 29.998 29.762 -0.039 0.000 1.414 257 H HN 0.372 nan 8.280 nan 0.000 0.480 258 Y N 4.461 124.761 120.300 -0.000 0.000 2.334 258 Y HA 0.310 4.914 4.550 0.090 0.000 0.336 258 Y C -1.312 174.515 175.900 -0.121 0.000 0.960 258 Y CA -1.670 56.386 58.100 -0.074 0.000 1.164 258 Y CB 0.706 39.223 38.460 0.094 0.000 1.155 258 Y HN 0.472 nan 8.280 nan 0.000 0.478 259 L N 7.902 129.050 121.223 -0.125 0.000 2.259 259 L HA 0.448 4.841 4.340 0.089 0.000 0.288 259 L C -0.678 176.040 176.870 -0.254 0.000 1.051 259 L CA -0.305 54.409 54.840 -0.209 0.000 0.824 259 L CB 0.159 42.163 42.059 -0.091 0.000 1.206 259 L HN 0.693 nan 8.230 nan 0.000 0.429 260 M N 4.620 123.909 119.600 -0.518 0.000 2.238 260 M HA 0.304 4.838 4.480 0.089 0.000 0.347 260 M C 1.374 177.544 176.300 -0.216 0.000 1.173 260 M CA 0.564 55.569 55.300 -0.493 0.000 1.147 260 M CB 0.533 32.763 32.600 -0.616 0.000 1.547 260 M HN 0.845 nan 8.290 nan 0.000 0.455 261 G N 2.097 110.815 108.800 -0.137 0.000 2.249 261 G HA2 -0.170 3.843 3.960 0.089 0.000 0.273 261 G HA3 -0.170 3.843 3.960 0.089 0.000 0.273 261 G C -0.419 174.499 174.900 0.031 0.000 1.036 261 G CA -0.160 44.885 45.100 -0.092 0.000 0.824 261 G HN 0.588 nan 8.290 nan 0.000 0.504 262 V N -0.546 119.457 119.914 0.148 0.000 2.444 262 V HA 0.782 4.956 4.120 0.089 0.000 0.294 262 V C 0.957 177.253 176.094 0.336 0.000 1.022 262 V CA 0.454 62.896 62.300 0.236 0.000 0.850 262 V CB 1.532 33.537 31.823 0.304 0.000 0.992 262 V HN 0.752 nan 8.190 nan 0.000 0.426 263 G N 3.720 112.683 108.800 0.272 0.000 3.430 263 G HA2 0.114 4.127 3.960 0.089 0.000 0.222 263 G HA3 0.114 4.127 3.960 0.089 0.000 0.222 263 G C 0.341 175.402 174.900 0.268 0.000 1.102 263 G CA -0.325 44.981 45.100 0.343 0.000 0.927 263 G HN 0.505 nan 8.290 nan 0.000 0.597 264 K N 1.288 121.803 120.400 0.191 0.000 2.448 264 K HA 0.150 4.524 4.320 0.089 0.000 0.278 264 K C -1.618 174.981 176.600 -0.002 0.000 1.009 264 K CA -1.287 55.098 56.287 0.164 0.000 0.995 264 K CB 1.631 34.254 32.500 0.206 0.000 0.917 264 K HN -0.123 nan 8.250 nan 0.000 0.481 265 P HA -0.232 nan 4.420 nan 0.000 0.216 265 P C 0.658 177.851 177.300 -0.178 0.000 1.154 265 P CA 1.401 64.260 63.100 -0.403 0.000 0.865 265 P CB 0.222 31.633 31.700 -0.483 0.000 0.789 266 D N -1.457 119.008 120.400 0.109 0.000 2.219 266 D HA -0.141 4.553 4.640 0.089 0.000 0.205 266 D C 1.405 177.882 176.300 0.294 0.000 0.970 266 D CA 1.015 55.218 54.000 0.338 0.000 0.851 266 D CB -0.514 40.658 40.800 0.620 0.000 0.943 266 D HN 0.013 nan 8.370 nan 0.000 0.488 267 D N -0.320 120.212 120.400 0.219 0.000 2.117 267 D HA -0.074 4.619 4.640 0.089 0.000 0.198 267 D C 2.245 178.685 176.300 0.233 0.000 0.982 267 D CA 0.509 54.687 54.000 0.297 0.000 0.828 267 D CB -0.143 40.766 40.800 0.182 0.000 0.967 267 D HN 0.347 nan 8.370 nan 0.000 0.464 268 I N 0.499 121.026 120.570 -0.072 0.000 2.179 268 I HA -0.234 3.989 4.170 0.089 0.000 0.242 268 I C 2.436 178.444 176.117 -0.182 0.000 1.088 268 I CA 0.635 61.646 61.300 -0.482 0.000 1.357 268 I CB -0.244 37.286 38.000 -0.783 0.000 1.051 268 I HN -0.115 nan 8.210 nan 0.000 0.409 269 V N 1.171 121.021 119.914 -0.108 0.000 2.255 269 V HA -0.276 3.898 4.120 0.089 0.000 0.247 269 V C 2.591 178.752 176.094 0.111 0.000 1.051 269 V CA 2.388 64.704 62.300 0.026 0.000 1.018 269 V CB -1.497 30.259 31.823 -0.111 0.000 0.641 269 V HN 0.601 nan 8.190 nan 0.000 0.445 270 G N -0.866 107.971 108.800 0.061 0.000 2.432 270 G HA2 -0.160 3.854 3.960 0.089 0.000 0.219 270 G HA3 -0.160 3.854 3.960 0.089 0.000 0.219 270 G C 1.726 176.428 174.900 -0.330 0.000 1.135 270 G CA 1.004 45.930 45.100 -0.289 0.000 0.767 270 G HN 0.629 nan 8.290 nan 0.000 0.550 271 A N 0.135 122.981 122.820 0.043 0.000 1.930 271 A HA 0.134 4.508 4.320 0.089 0.000 0.217 271 A C 2.567 180.308 177.584 0.262 0.000 1.175 271 A CA 1.617 53.786 52.037 0.220 0.000 0.627 271 A CB -0.514 18.842 19.000 0.593 0.000 0.815 271 A HN 0.229 nan 8.150 nan 0.000 0.443 272 V N 0.314 120.438 119.914 0.350 0.000 2.407 272 V HA -0.252 3.922 4.120 0.089 0.000 0.248 272 V C 2.273 178.510 176.094 0.239 0.000 1.055 272 V CA 2.166 64.639 62.300 0.288 0.000 1.049 272 V CB -0.837 31.115 31.823 0.215 0.000 0.662 272 V HN 0.635 nan 8.190 nan 0.000 0.455 273 E N -0.164 120.227 120.200 0.318 0.000 2.265 273 E HA -0.174 4.230 4.350 0.089 0.000 0.196 273 E C 2.004 178.666 176.600 0.103 0.000 0.996 273 E CA 0.751 57.322 56.400 0.286 0.000 0.832 273 E CB -0.082 29.678 29.700 0.099 0.000 0.756 273 E HN 0.543 nan 8.360 nan 0.000 0.491 274 R N -0.922 119.602 120.500 0.040 0.000 2.393 274 R HA 0.136 4.530 4.340 0.089 0.000 0.244 274 R C 0.792 177.123 176.300 0.052 0.000 0.920 274 R CA 0.446 56.548 56.100 0.003 0.000 1.076 274 R CB 1.055 31.306 30.300 -0.082 0.000 1.119 274 R HN 0.193 nan 8.270 nan 0.000 0.524 275 G N 0.694 109.557 108.800 0.105 0.000 2.163 275 G HA2 -0.181 3.833 3.960 0.089 0.000 0.213 275 G HA3 -0.181 3.833 3.960 0.089 0.000 0.213 275 G C 0.035 175.060 174.900 0.209 0.000 0.991 275 G CA -0.648 44.550 45.100 0.163 0.000 0.653 275 G HN 0.085 nan 8.290 nan 0.000 0.518 276 I N 1.696 122.347 120.570 0.134 0.000 2.474 276 I HA 0.304 4.527 4.170 0.089 0.000 0.287 276 I C 0.480 176.588 176.117 -0.015 0.000 1.048 276 I CA -0.179 61.140 61.300 0.031 0.000 1.383 276 I CB 1.178 39.106 38.000 -0.119 0.000 1.412 276 I HN 0.034 nan 8.210 nan 0.000 0.531 277 D N 4.952 125.296 120.400 -0.094 0.000 2.423 277 D HA 0.190 4.883 4.640 0.089 0.000 0.212 277 D C 0.313 176.548 176.300 -0.107 0.000 1.060 277 D CA 0.755 54.718 54.000 -0.061 0.000 0.872 277 D CB 0.945 41.682 40.800 -0.105 0.000 1.012 277 D HN 0.405 nan 8.370 nan 0.000 0.503 278 M N 0.187 119.611 119.600 -0.295 0.000 2.457 278 M HA 0.443 4.977 4.480 0.089 0.000 0.300 278 M C -1.426 174.621 176.300 -0.421 0.000 1.141 278 M CA -0.572 54.581 55.300 -0.244 0.000 0.901 278 M CB 2.887 35.335 32.600 -0.252 0.000 1.687 278 M HN -0.306 nan 8.290 nan 0.000 0.449 279 F N 0.137 120.159 119.950 0.120 0.000 2.613 279 F HA 0.659 5.238 4.527 0.088 0.000 0.314 279 F C -0.713 175.039 175.800 -0.081 0.000 1.075 279 F CA -0.776 57.332 58.000 0.180 0.000 0.945 279 F CB 1.947 41.128 39.000 0.302 0.000 1.310 279 F HN 0.560 nan 8.300 nan 0.000 0.467 280 D N 0.170 120.664 120.400 0.156 0.000 2.803 280 D HA 0.502 5.195 4.640 0.089 0.000 0.218 280 D C -1.810 174.482 176.300 -0.014 0.000 1.245 280 D CA -0.256 53.629 54.000 -0.193 0.000 0.821 280 D CB 1.912 42.672 40.800 -0.067 0.000 1.626 280 D HN 0.735 nan 8.370 nan 0.000 0.487 281 C N 1.645 120.904 119.300 -0.068 0.000 3.303 281 C HA 0.394 4.907 4.460 0.089 0.000 0.340 281 C C 0.926 175.951 174.990 0.059 0.000 1.274 281 C CA -0.189 58.883 59.018 0.090 0.000 1.234 281 C CB 1.127 29.015 27.740 0.247 0.000 1.532 281 C HN 0.633 nan 8.230 nan 0.000 0.483 282 V N 2.932 122.875 119.914 0.049 0.000 3.406 282 V HA 0.133 4.307 4.120 0.089 0.000 0.263 282 V C 1.788 177.913 176.094 0.051 0.000 1.172 282 V CA 1.073 63.392 62.300 0.032 0.000 1.140 282 V CB -0.799 31.043 31.823 0.030 0.000 0.784 282 V HN 0.866 nan 8.190 nan 0.000 0.467 283 L N 0.550 121.824 121.223 0.085 0.000 2.034 283 L HA -0.148 4.246 4.340 0.089 0.000 0.217 283 L C 0.253 177.206 176.870 0.139 0.000 1.077 283 L CA 2.812 57.735 54.840 0.138 0.000 0.769 283 L CB -1.293 40.893 42.059 0.211 0.000 0.890 283 L HN 0.386 nan 8.230 nan 0.000 0.435 284 P HA -0.128 nan 4.420 nan 0.000 0.216 284 P C 1.556 178.878 177.300 0.037 0.000 1.153 284 P CA 2.090 65.154 63.100 -0.059 0.000 0.848 284 P CB -0.133 31.323 31.700 -0.407 0.000 0.787 285 T N -1.227 113.332 114.554 0.009 0.000 2.857 285 T HA -0.114 4.290 4.350 0.089 0.000 0.266 285 T C 1.745 176.452 174.700 0.011 0.000 1.048 285 T CA 0.958 63.062 62.100 0.006 0.000 1.139 285 T CB -0.784 68.075 68.868 -0.015 0.000 0.874 285 T HN 0.174 nan 8.240 nan 0.000 0.455 286 R N 1.065 121.580 120.500 0.024 0.000 2.299 286 R HA 0.380 4.773 4.340 0.089 0.000 0.197 286 R C 2.257 178.568 176.300 0.019 0.000 0.971 286 R CA 0.636 56.748 56.100 0.020 0.000 1.030 286 R CB -0.525 29.793 30.300 0.030 0.000 0.932 286 R HN 0.215 nan 8.270 nan 0.000 0.477 287 S N 0.604 116.328 115.700 0.041 0.000 2.335 287 S HA -0.004 4.520 4.470 0.089 0.000 0.216 287 S C 1.307 175.877 174.600 -0.050 0.000 1.032 287 S CA 1.284 59.482 58.200 -0.004 0.000 1.000 287 S CB -0.541 62.689 63.200 0.049 0.000 0.928 287 S HN 0.648 nan 8.310 nan 0.000 0.434 288 G N 0.740 109.525 108.800 -0.025 0.000 3.213 288 G HA2 0.283 4.296 3.960 0.089 0.000 0.263 288 G HA3 0.283 4.296 3.960 0.089 0.000 0.263 288 G C 0.547 175.418 174.900 -0.047 0.000 0.829 288 G CA -0.165 44.909 45.100 -0.045 0.000 1.983 288 G HN 0.150 nan 8.290 nan 0.000 0.616 289 R N 0.085 120.554 120.500 -0.052 0.000 2.467 289 R HA 0.012 4.406 4.340 0.089 0.000 0.253 289 R C 0.958 177.227 176.300 -0.053 0.000 0.910 289 R CA 0.777 56.848 56.100 -0.048 0.000 1.167 289 R CB 0.081 30.363 30.300 -0.029 0.000 1.748 289 R HN 0.614 nan 8.270 nan 0.000 0.465 290 N N -1.939 116.726 118.700 -0.059 0.000 2.113 290 N HA 0.180 4.973 4.740 0.089 0.000 0.223 290 N C 0.882 176.348 175.510 -0.074 0.000 1.310 290 N CA 0.687 53.702 53.050 -0.058 0.000 0.896 290 N CB 1.263 39.723 38.487 -0.044 0.000 1.097 290 N HN 0.090 nan 8.380 nan 0.000 0.507 291 G N -0.148 108.597 108.800 -0.091 0.000 2.192 291 G HA2 -0.281 3.733 3.960 0.089 0.000 0.193 291 G HA3 -0.281 3.733 3.960 0.089 0.000 0.193 291 G C -0.425 174.392 174.900 -0.137 0.000 0.999 291 G CA -0.097 44.941 45.100 -0.104 0.000 0.659 291 G HN 0.505 nan 8.290 nan 0.000 0.503 292 Q N 0.801 120.505 119.800 -0.161 0.000 2.293 292 Q HA 0.619 5.012 4.340 0.089 0.000 0.263 292 Q C 0.002 175.800 176.000 -0.337 0.000 1.002 292 Q CA 0.392 56.034 55.803 -0.268 0.000 0.910 292 Q CB 0.713 29.266 28.738 -0.307 0.000 1.185 292 Q HN 0.872 nan 8.270 nan 0.000 0.401 293 A N 4.698 127.287 122.820 -0.385 0.000 2.330 293 A HA 0.584 4.957 4.320 0.089 0.000 0.313 293 A C -1.359 175.955 177.584 -0.451 0.000 1.124 293 A CA -0.645 51.212 52.037 -0.300 0.000 0.774 293 A CB 0.627 19.478 19.000 -0.249 0.000 1.198 293 A HN 0.729 nan 8.150 nan 0.000 0.465 294 F N 1.680 121.482 119.950 -0.246 0.000 2.412 294 F HA 0.540 5.119 4.527 0.086 0.000 0.348 294 F C 1.378 176.649 175.800 -0.882 0.000 1.102 294 F CA 0.745 58.346 58.000 -0.664 0.000 1.196 294 F CB 1.787 40.130 39.000 -1.095 0.000 1.144 294 F HN 0.661 nan 8.300 nan 0.000 0.541 295 T N -1.550 112.642 114.554 -0.604 0.000 2.865 295 T HA 0.267 4.671 4.350 0.089 0.000 0.294 295 T C 0.102 174.703 174.700 -0.165 0.000 1.119 295 T CA -0.867 61.007 62.100 -0.375 0.000 1.007 295 T CB 0.744 69.528 68.868 -0.141 0.000 1.225 295 T HN 0.586 nan 8.240 nan 0.000 0.515 296 W N 0.213 121.731 121.300 0.363 0.000 2.595 296 W HA 0.164 4.876 4.660 0.088 0.000 0.257 296 W C 1.189 177.791 176.519 0.139 0.000 1.267 296 W CA 0.058 57.635 57.345 0.387 0.000 1.300 296 W CB 0.191 29.830 29.460 0.299 0.000 1.120 296 W HN 0.654 nan 8.180 nan 0.000 0.618 297 D N -0.227 120.259 120.400 0.143 0.000 2.358 297 D HA 0.263 4.956 4.640 0.089 0.000 0.224 297 D C 0.995 177.120 176.300 -0.291 0.000 1.123 297 D CA 0.804 54.782 54.000 -0.038 0.000 0.833 297 D CB 0.145 40.948 40.800 0.005 0.000 0.946 297 D HN 0.108 nan 8.370 nan 0.000 0.505 298 G N 2.568 111.019 108.800 -0.581 0.000 2.619 298 G HA2 -0.150 3.863 3.960 0.089 0.000 0.686 298 G HA3 -0.150 3.863 3.960 0.089 0.000 0.686 298 G C -3.006 171.551 174.900 -0.571 0.000 1.256 298 G CA -1.148 43.312 45.100 -1.066 0.000 0.826 298 G HN -0.124 nan 8.290 nan 0.000 0.619 299 P HA 0.546 nan 4.420 nan 0.000 0.272 299 P C 0.151 177.283 177.300 -0.281 0.000 1.223 299 P CA -0.063 62.803 63.100 -0.391 0.000 0.784 299 P CB 0.909 32.359 31.700 -0.417 0.000 0.923 300 I N -1.888 118.518 120.570 -0.274 0.000 2.828 300 I HA 0.524 4.747 4.170 0.089 0.000 0.302 300 I C -0.609 175.420 176.117 -0.146 0.000 1.101 300 I CA -1.111 60.105 61.300 -0.140 0.000 1.031 300 I CB 2.449 40.361 38.000 -0.147 0.000 1.231 300 I HN 0.104 nan 8.210 nan 0.000 0.427 301 N N 3.860 122.569 118.700 0.015 0.000 2.527 301 N HA 0.210 5.004 4.740 0.089 0.000 0.236 301 N C 0.543 176.120 175.510 0.112 0.000 0.999 301 N CA -0.354 52.700 53.050 0.006 0.000 0.935 301 N CB 1.462 39.963 38.487 0.023 0.000 1.132 301 N HN 0.840 nan 8.380 nan 0.000 0.511 302 I N 4.331 124.856 120.570 -0.074 0.000 2.502 302 I HA -0.198 4.026 4.170 0.089 0.000 0.258 302 I C 2.006 178.266 176.117 0.238 0.000 1.172 302 I CA 1.278 62.540 61.300 -0.064 0.000 1.430 302 I CB 0.054 37.948 38.000 -0.176 0.000 1.086 302 I HN 0.494 nan 8.210 nan 0.000 0.440 303 R N 0.142 120.707 120.500 0.108 0.000 2.235 303 R HA -0.059 4.335 4.340 0.089 0.000 0.213 303 R C 0.987 177.403 176.300 0.192 0.000 1.059 303 R CA 0.065 56.178 56.100 0.022 0.000 0.997 303 R CB -0.639 29.628 30.300 -0.054 0.000 0.884 303 R HN 0.402 nan 8.270 nan 0.000 0.462 304 N N 1.145 120.025 118.700 0.299 0.000 2.454 304 N HA -0.056 4.737 4.740 0.089 0.000 0.260 304 N C 0.780 176.411 175.510 0.201 0.000 1.218 304 N CA 0.298 53.460 53.050 0.186 0.000 0.904 304 N CB 1.186 39.712 38.487 0.065 0.000 1.065 304 N HN 0.093 nan 8.380 nan 0.000 0.462 305 A N 4.856 127.741 122.820 0.108 0.000 2.084 305 A HA -0.225 4.149 4.320 0.089 0.000 0.221 305 A C 1.956 179.438 177.584 -0.169 0.000 1.161 305 A CA 1.630 53.693 52.037 0.043 0.000 0.653 305 A CB -0.388 18.622 19.000 0.017 0.000 0.802 305 A HN 0.914 nan 8.150 nan 0.000 0.457 306 R N -2.056 118.256 120.500 -0.313 0.000 2.285 306 R HA -0.003 4.390 4.340 0.089 0.000 0.213 306 R C 0.484 176.461 176.300 -0.539 0.000 1.068 306 R CA 1.355 57.178 56.100 -0.462 0.000 1.004 306 R CB -0.456 29.484 30.300 -0.600 0.000 0.873 306 R HN 0.408 nan 8.270 nan 0.000 0.467 307 F N 1.195 121.032 119.950 -0.188 0.000 2.695 307 F HA 0.217 4.799 4.527 0.093 0.000 0.303 307 F C 2.070 177.597 175.800 -0.454 0.000 1.091 307 F CA -0.140 57.726 58.000 -0.224 0.000 1.300 307 F CB 0.498 39.447 39.000 -0.085 0.000 1.071 307 F HN 0.097 nan 8.300 nan 0.000 0.578 308 S N 0.013 115.375 115.700 -0.563 0.000 2.400 308 S HA -0.172 4.351 4.470 0.089 0.000 0.232 308 S C 1.127 175.641 174.600 -0.144 0.000 1.025 308 S CA 1.426 59.301 58.200 -0.542 0.000 0.993 308 S CB -0.337 62.671 63.200 -0.320 0.000 0.808 308 S HN 0.545 nan 8.310 nan 0.000 0.478 309 E N 0.569 120.719 120.200 -0.083 0.000 2.887 309 E HA 0.212 4.615 4.350 0.089 0.000 0.206 309 E C -1.155 175.455 176.600 0.016 0.000 0.983 309 E CA -0.274 56.117 56.400 -0.015 0.000 1.141 309 E CB 0.422 30.110 29.700 -0.020 0.000 1.061 309 E HN 0.306 nan 8.360 nan 0.000 0.468 310 D N 1.547 121.975 120.400 0.046 0.000 2.339 310 D HA 0.041 4.734 4.640 0.089 0.000 0.241 310 D C 0.869 177.221 176.300 0.087 0.000 1.183 310 D CA -0.214 53.839 54.000 0.090 0.000 0.859 310 D CB 0.976 41.897 40.800 0.202 0.000 1.067 310 D HN 0.053 nan 8.370 nan 0.000 0.484 311 L N 3.120 124.383 121.223 0.066 0.000 2.478 311 L HA 0.043 4.436 4.340 0.089 0.000 0.223 311 L C 1.160 178.066 176.870 0.061 0.000 1.140 311 L CA 0.845 55.722 54.840 0.062 0.000 0.842 311 L CB -0.704 41.380 42.059 0.042 0.000 0.953 311 L HN 0.272 nan 8.230 nan 0.000 0.452 312 K N 1.120 121.557 120.400 0.062 0.000 2.219 312 K HA 0.147 4.520 4.320 0.089 0.000 0.258 312 K C -2.041 174.587 176.600 0.046 0.000 1.008 312 K CA -1.481 54.839 56.287 0.055 0.000 0.928 312 K CB 0.099 32.634 32.500 0.059 0.000 0.983 312 K HN -0.033 nan 8.250 nan 0.000 0.484 313 P HA -0.016 nan 4.420 nan 0.000 0.275 313 P C 0.653 177.925 177.300 -0.047 0.000 1.266 313 P CA -0.451 62.666 63.100 0.028 0.000 0.793 313 P CB 0.521 32.255 31.700 0.057 0.000 1.074 314 L N -0.089 121.047 121.223 -0.146 0.000 2.021 314 L HA -0.120 4.274 4.340 0.089 0.000 0.215 314 L C 1.037 177.781 176.870 -0.210 0.000 1.074 314 L CA 2.092 56.737 54.840 -0.325 0.000 0.760 314 L CB -1.563 40.056 42.059 -0.733 0.000 0.889 314 L HN 0.563 nan 8.230 nan 0.000 0.433 315 D N -3.180 117.180 120.400 -0.066 0.000 2.780 315 D HA 0.196 4.889 4.640 0.089 0.000 0.242 315 D C 1.007 177.404 176.300 0.163 0.000 1.135 315 D CA 0.382 54.443 54.000 0.102 0.000 0.859 315 D CB 1.517 42.467 40.800 0.250 0.000 1.530 315 D HN 0.035 nan 8.370 nan 0.000 0.493 316 S N 2.799 118.604 115.700 0.175 0.000 2.419 316 S HA -0.221 4.303 4.470 0.089 0.000 0.233 316 S C 1.081 175.791 174.600 0.184 0.000 1.016 316 S CA 1.333 59.628 58.200 0.158 0.000 0.974 316 S CB -0.345 62.937 63.200 0.137 0.000 0.786 316 S HN 0.729 nan 8.310 nan 0.000 0.492 317 E N -0.587 119.773 120.200 0.266 0.000 2.539 317 E HA 0.238 4.641 4.350 0.089 0.000 0.215 317 E C 0.456 177.215 176.600 0.266 0.000 0.965 317 E CA -0.325 56.216 56.400 0.235 0.000 1.019 317 E CB -0.348 29.459 29.700 0.178 0.000 1.059 317 E HN 0.406 nan 8.360 nan 0.000 0.496 318 C N 4.049 123.552 119.300 0.339 0.000 2.611 318 C HA -0.018 4.496 4.460 0.089 0.000 0.416 318 C C 1.533 176.648 174.990 0.208 0.000 1.366 318 C CA 0.104 59.287 59.018 0.275 0.000 1.761 318 C CB -0.504 27.469 27.740 0.388 0.000 2.619 318 C HN 0.591 nan 8.230 nan 0.000 0.606 319 H N 3.714 122.916 119.070 0.219 0.000 2.505 319 H HA 0.215 4.822 4.556 0.085 0.000 0.289 319 H C 0.941 176.361 175.328 0.153 0.000 1.052 319 H CA -0.046 56.096 56.048 0.157 0.000 1.156 319 H CB -1.031 28.799 29.762 0.114 0.000 1.507 319 H HN 0.837 nan 8.280 nan 0.000 0.548 320 C N 0.226 119.722 119.300 0.328 0.000 2.705 320 C HA 0.595 5.109 4.460 0.089 0.000 0.382 320 C C 2.242 177.386 174.990 0.257 0.000 1.322 320 C CA 0.088 59.287 59.018 0.301 0.000 2.290 320 C CB 0.676 28.587 27.740 0.285 0.000 2.650 320 C HN 0.553 nan 8.230 nan 0.000 0.695 321 A N 1.946 124.908 122.820 0.237 0.000 1.978 321 A HA -0.036 4.337 4.320 0.089 0.000 0.220 321 A C 2.098 179.850 177.584 0.280 0.000 1.170 321 A CA 2.220 54.385 52.037 0.212 0.000 0.636 321 A CB -0.941 18.193 19.000 0.224 0.000 0.810 321 A HN 1.049 nan 8.150 nan 0.000 0.448 322 V N -0.973 119.173 119.914 0.388 0.000 2.295 322 V HA -0.315 3.859 4.120 0.089 0.000 0.246 322 V C 2.508 178.823 176.094 0.368 0.000 1.049 322 V CA 2.073 64.689 62.300 0.525 0.000 1.024 322 V CB -1.121 30.936 31.823 0.390 0.000 0.648 322 V HN 0.693 nan 8.190 nan 0.000 0.447 323 C N -0.510 118.944 119.300 0.257 0.000 2.456 323 C HA -0.075 4.438 4.460 0.089 0.000 0.279 323 C C 2.705 177.763 174.990 0.113 0.000 1.427 323 C CA 0.466 59.587 59.018 0.172 0.000 1.778 323 C CB -1.181 26.673 27.740 0.191 0.000 1.842 323 C HN 0.611 nan 8.230 nan 0.000 0.531 324 Q N 0.393 120.245 119.800 0.088 0.000 2.163 324 Q HA -0.035 4.358 4.340 0.089 0.000 0.198 324 Q C 2.081 178.005 176.000 -0.127 0.000 0.954 324 Q CA 0.999 56.804 55.803 0.003 0.000 0.851 324 Q CB 0.109 28.851 28.738 0.007 0.000 0.928 324 Q HN 0.667 nan 8.270 nan 0.000 0.459 325 K N -1.321 118.921 120.400 -0.264 0.000 2.313 325 K HA 0.071 4.445 4.320 0.089 0.000 0.197 325 K C 0.230 176.361 176.600 -0.782 0.000 1.061 325 K CA 0.263 56.117 56.287 -0.721 0.000 0.980 325 K CB 0.692 32.318 32.500 -1.457 0.000 0.888 325 K HN 0.044 nan 8.250 nan 0.000 0.502 326 W N 1.718 123.052 121.300 0.057 0.000 2.781 326 W HA 0.303 4.989 4.660 0.043 0.000 0.345 326 W C 0.227 176.793 176.519 0.078 0.000 1.085 326 W CA -1.004 56.388 57.345 0.078 0.000 1.198 326 W CB 1.387 30.962 29.460 0.191 0.000 1.423 326 W HN -0.116 nan 8.180 nan 0.000 0.532 327 S N 0.573 116.470 115.700 0.328 0.000 2.693 327 S HA 0.430 4.954 4.470 0.089 0.000 0.276 327 S C 0.956 175.672 174.600 0.193 0.000 1.192 327 S CA -0.574 57.748 58.200 0.204 0.000 0.994 327 S CB 2.117 65.414 63.200 0.162 0.000 1.012 327 S HN 0.484 nan 8.310 nan 0.000 0.550 328 R N 0.472 121.029 120.500 0.095 0.000 2.081 328 R HA -0.070 4.324 4.340 0.089 0.000 0.235 328 R C 2.607 178.981 176.300 0.124 0.000 1.131 328 R CA 1.439 57.554 56.100 0.026 0.000 0.960 328 R CB -1.075 29.202 30.300 -0.039 0.000 0.856 328 R HN 0.828 nan 8.270 nan 0.000 0.436 329 A N 0.507 123.420 122.820 0.155 0.000 1.892 329 A HA -0.255 4.118 4.320 0.089 0.000 0.218 329 A C 2.008 179.759 177.584 0.279 0.000 1.188 329 A CA 1.521 53.659 52.037 0.170 0.000 0.631 329 A CB -0.786 18.291 19.000 0.129 0.000 0.822 329 A HN 0.465 nan 8.150 nan 0.000 0.447 330 Y N 0.414 120.812 120.300 0.163 0.000 2.200 330 Y HA -0.109 4.490 4.550 0.081 0.000 0.290 330 Y C 1.990 177.988 175.900 0.164 0.000 1.137 330 Y CA 1.504 59.718 58.100 0.190 0.000 1.163 330 Y CB -0.264 38.320 38.460 0.207 0.000 0.988 330 Y HN 0.276 nan 8.280 nan 0.000 0.518 331 I N -0.676 119.914 120.570 0.033 0.000 2.439 331 I HA -0.272 3.951 4.170 0.089 0.000 0.251 331 I C 2.354 178.419 176.117 -0.088 0.000 1.139 331 I CA 1.601 62.820 61.300 -0.135 0.000 1.438 331 I CB -0.579 37.378 38.000 -0.071 0.000 1.085 331 I HN 0.299 nan 8.210 nan 0.000 0.427 332 H N 0.600 119.637 119.070 -0.054 0.000 2.321 332 H HA -0.293 4.315 4.556 0.088 0.000 0.300 332 H C 2.435 177.744 175.328 -0.031 0.000 1.087 332 H CA 2.430 58.472 56.048 -0.010 0.000 1.319 332 H CB -0.176 29.643 29.762 0.095 0.000 1.379 332 H HN 0.401 nan 8.280 nan 0.000 0.501 333 H N -0.478 118.627 119.070 0.058 0.000 2.321 333 H HA -0.108 4.500 4.556 0.087 0.000 0.300 333 H C 2.020 177.243 175.328 -0.174 0.000 1.087 333 H CA 1.826 57.855 56.048 -0.032 0.000 1.319 333 H CB -0.456 29.333 29.762 0.045 0.000 1.379 333 H HN 0.359 nan 8.280 nan 0.000 0.501 334 L N 0.240 121.103 121.223 -0.599 0.000 2.012 334 L HA -0.161 4.233 4.340 0.089 0.000 0.210 334 L C 2.322 178.937 176.870 -0.425 0.000 1.073 334 L CA 1.242 55.711 54.840 -0.620 0.000 0.748 334 L CB -0.762 40.952 42.059 -0.577 0.000 0.891 334 L HN 0.441 nan 8.230 nan 0.000 0.431 335 I N -0.729 119.642 120.570 -0.331 0.000 2.202 335 I HA -0.255 3.968 4.170 0.089 0.000 0.242 335 I C 2.556 178.520 176.117 -0.254 0.000 1.091 335 I CA 1.269 62.417 61.300 -0.253 0.000 1.368 335 I CB -1.034 36.841 38.000 -0.208 0.000 1.058 335 I HN 0.310 nan 8.210 nan 0.000 0.410 336 R N 0.600 120.915 120.500 -0.308 0.000 2.189 336 R HA -0.037 4.356 4.340 0.089 0.000 0.223 336 R C 2.008 178.178 176.300 -0.217 0.000 1.092 336 R CA 1.171 57.115 56.100 -0.261 0.000 0.989 336 R CB -0.207 29.906 30.300 -0.312 0.000 0.876 336 R HN 0.331 nan 8.270 nan 0.000 0.457 337 A N 0.044 122.686 122.820 -0.297 0.000 2.251 337 A HA 0.215 4.589 4.320 0.089 0.000 0.209 337 A C 1.375 178.846 177.584 -0.187 0.000 1.187 337 A CA 0.622 52.508 52.037 -0.252 0.000 0.823 337 A CB -0.011 18.742 19.000 -0.413 0.000 0.846 337 A HN 0.393 nan 8.150 nan 0.000 0.486 338 G N -0.238 108.450 108.800 -0.186 0.000 2.198 338 G HA2 -0.218 3.795 3.960 0.089 0.000 0.260 338 G HA3 -0.218 3.795 3.960 0.089 0.000 0.260 338 G C -0.212 174.606 174.900 -0.137 0.000 1.025 338 G CA 0.315 45.332 45.100 -0.139 0.000 0.769 338 G HN 0.469 nan 8.290 nan 0.000 0.507 339 E N -0.534 119.556 120.200 -0.183 0.000 2.338 339 E HA 0.349 4.753 4.350 0.089 0.000 0.272 339 E C 1.850 178.363 176.600 -0.146 0.000 1.029 339 E CA -0.619 55.683 56.400 -0.163 0.000 0.872 339 E CB 0.714 30.288 29.700 -0.211 0.000 1.015 339 E HN 0.299 nan 8.360 nan 0.000 0.417 340 I N 2.217 122.723 120.570 -0.107 0.000 2.208 340 I HA -0.315 3.908 4.170 0.089 0.000 0.245 340 I C 2.181 178.230 176.117 -0.113 0.000 1.097 340 I CA 0.788 62.033 61.300 -0.093 0.000 1.363 340 I CB -0.174 37.787 38.000 -0.065 0.000 1.051 340 I HN 0.409 nan 8.210 nan 0.000 0.413 341 L N 1.135 122.279 121.223 -0.132 0.000 2.187 341 L HA -0.108 4.286 4.340 0.089 0.000 0.213 341 L C 2.285 179.023 176.870 -0.219 0.000 1.100 341 L CA 1.974 56.712 54.840 -0.169 0.000 0.765 341 L CB -1.087 40.868 42.059 -0.173 0.000 0.904 341 L HN 0.192 nan 8.230 nan 0.000 0.437 342 G N -1.151 107.510 108.800 -0.232 0.000 2.418 342 G HA2 -0.261 3.752 3.960 0.089 0.000 0.217 342 G HA3 -0.261 3.752 3.960 0.089 0.000 0.217 342 G C 1.600 176.401 174.900 -0.164 0.000 1.158 342 G CA 0.756 45.713 45.100 -0.238 0.000 0.771 342 G HN 0.596 nan 8.290 nan 0.000 0.545 343 A N 0.496 123.238 122.820 -0.130 0.000 1.898 343 A HA 0.087 4.461 4.320 0.089 0.000 0.216 343 A C 2.474 180.016 177.584 -0.069 0.000 1.181 343 A CA 1.737 53.721 52.037 -0.088 0.000 0.620 343 A CB -0.341 18.614 19.000 -0.075 0.000 0.819 343 A HN 0.380 nan 8.150 nan 0.000 0.442 344 M N -1.125 118.426 119.600 -0.081 0.000 2.065 344 M HA -0.151 4.383 4.480 0.089 0.000 0.259 344 M C 2.000 178.271 176.300 -0.049 0.000 1.069 344 M CA 1.346 56.610 55.300 -0.060 0.000 1.110 344 M CB -0.464 32.090 32.600 -0.077 0.000 1.328 344 M HN 0.324 nan 8.290 nan 0.000 0.405 345 L N -0.366 120.796 121.223 -0.102 0.000 2.056 345 L HA -0.138 4.256 4.340 0.089 0.000 0.207 345 L C 2.468 179.349 176.870 0.018 0.000 1.078 345 L CA 1.700 56.496 54.840 -0.074 0.000 0.749 345 L CB -0.814 41.126 42.059 -0.198 0.000 0.901 345 L HN 0.338 nan 8.230 nan 0.000 0.433 346 M N -1.337 118.253 119.600 -0.016 0.000 2.117 346 M HA -0.149 4.385 4.480 0.089 0.000 0.262 346 M C 2.200 178.551 176.300 0.086 0.000 1.065 346 M CA 1.655 56.971 55.300 0.026 0.000 1.114 346 M CB -1.339 31.240 32.600 -0.035 0.000 1.361 346 M HN 0.249 nan 8.290 nan 0.000 0.408 347 T N -0.080 114.502 114.554 0.046 0.000 2.737 347 T HA -0.173 4.231 4.350 0.089 0.000 0.265 347 T C 1.745 176.494 174.700 0.083 0.000 1.038 347 T CA 1.601 63.733 62.100 0.053 0.000 1.144 347 T CB -0.217 68.663 68.868 0.019 0.000 0.866 347 T HN 0.469 nan 8.240 nan 0.000 0.434 348 E N 0.225 120.482 120.200 0.094 0.000 2.058 348 E HA -0.278 4.125 4.350 0.089 0.000 0.194 348 E C 2.105 178.800 176.600 0.159 0.000 0.997 348 E CA 1.549 58.023 56.400 0.124 0.000 0.801 348 E CB -0.147 29.636 29.700 0.137 0.000 0.746 348 E HN 0.681 nan 8.360 nan 0.000 0.450 349 H N 0.571 119.712 119.070 0.118 0.000 2.321 349 H HA -0.086 4.521 4.556 0.084 0.000 0.300 349 H C 1.899 177.337 175.328 0.183 0.000 1.087 349 H CA 2.344 58.477 56.048 0.143 0.000 1.319 349 H CB -0.164 29.661 29.762 0.105 0.000 1.379 349 H HN 0.141 nan 8.280 nan 0.000 0.501 350 N N 0.352 119.055 118.700 0.004 0.000 2.104 350 N HA -0.133 4.661 4.740 0.089 0.000 0.190 350 N C 2.139 177.719 175.510 0.116 0.000 1.024 350 N CA 1.585 54.690 53.050 0.091 0.000 0.853 350 N CB -0.241 38.398 38.487 0.254 0.000 1.008 350 N HN 0.474 nan 8.380 nan 0.000 0.424 351 I N 0.757 121.366 120.570 0.065 0.000 2.315 351 I HA -0.178 4.046 4.170 0.089 0.000 0.248 351 I C 2.184 178.360 176.117 0.098 0.000 1.117 351 I CA 0.701 62.043 61.300 0.069 0.000 1.404 351 I CB -0.198 37.853 38.000 0.085 0.000 1.071 351 I HN 0.060 nan 8.210 nan 0.000 0.419 352 A N 0.612 123.477 122.820 0.075 0.000 1.930 352 A HA -0.244 4.129 4.320 0.089 0.000 0.217 352 A C 2.211 179.800 177.584 0.008 0.000 1.175 352 A CA 1.245 53.325 52.037 0.073 0.000 0.627 352 A CB -0.888 18.173 19.000 0.103 0.000 0.815 352 A HN 0.451 nan 8.150 nan 0.000 0.443 353 F N -0.801 119.015 119.950 -0.222 0.000 2.102 353 F HA -0.189 4.389 4.527 0.085 0.000 0.298 353 F C 2.096 177.727 175.800 -0.283 0.000 1.105 353 F CA 1.788 59.601 58.000 -0.313 0.000 1.239 353 F CB -0.353 38.364 39.000 -0.472 0.000 0.991 353 F HN 0.287 nan 8.300 nan 0.000 0.474 354 Y N 0.745 120.876 120.300 -0.281 0.000 2.181 354 Y HA -0.251 4.352 4.550 0.088 0.000 0.288 354 Y C 2.625 178.316 175.900 -0.348 0.000 1.146 354 Y CA 1.801 59.600 58.100 -0.502 0.000 1.164 354 Y CB -0.778 37.170 38.460 -0.855 0.000 0.982 354 Y HN 0.112 nan 8.280 nan 0.000 0.515 355 Q N 0.037 119.832 119.800 -0.009 0.000 2.119 355 Q HA -0.208 4.186 4.340 0.089 0.000 0.201 355 Q C 2.099 178.086 176.000 -0.022 0.000 0.972 355 Q CA 1.410 57.240 55.803 0.046 0.000 0.847 355 Q CB -0.430 28.378 28.738 0.118 0.000 0.903 355 Q HN 0.630 nan 8.270 nan 0.000 0.433 356 Q N -0.003 119.743 119.800 -0.089 0.000 2.167 356 Q HA -0.104 4.290 4.340 0.089 0.000 0.202 356 Q C 2.060 178.003 176.000 -0.094 0.000 0.970 356 Q CA 0.665 56.421 55.803 -0.077 0.000 0.855 356 Q CB -0.060 28.613 28.738 -0.109 0.000 0.911 356 Q HN 0.192 nan 8.270 nan 0.000 0.438 357 L N -0.027 121.059 121.223 -0.229 0.000 2.056 357 L HA -0.157 4.237 4.340 0.089 0.000 0.207 357 L C 1.920 178.679 176.870 -0.184 0.000 1.078 357 L CA 1.619 56.344 54.840 -0.193 0.000 0.749 357 L CB -0.243 41.504 42.059 -0.521 0.000 0.901 357 L HN 0.197 nan 8.230 nan 0.000 0.433 358 M N -0.978 118.531 119.600 -0.152 0.000 2.175 358 M HA -0.151 4.383 4.480 0.089 0.000 0.264 358 M C 2.310 178.551 176.300 -0.097 0.000 1.063 358 M CA 1.453 56.705 55.300 -0.080 0.000 1.119 358 M CB -1.406 31.215 32.600 0.034 0.000 1.377 358 M HN 0.386 nan 8.290 nan 0.000 0.415 359 Q N 0.899 120.646 119.800 -0.089 0.000 2.079 359 Q HA -0.072 4.322 4.340 0.089 0.000 0.200 359 Q C 1.867 177.753 176.000 -0.191 0.000 0.974 359 Q CA 1.691 57.439 55.803 -0.092 0.000 0.840 359 Q CB -0.056 28.664 28.738 -0.031 0.000 0.898 359 Q HN 0.448 nan 8.270 nan 0.000 0.430 360 K N -0.393 119.836 120.400 -0.286 0.000 2.148 360 K HA -0.045 4.328 4.320 0.089 0.000 0.204 360 K C 1.988 178.128 176.600 -0.765 0.000 1.050 360 K CA 1.174 57.130 56.287 -0.552 0.000 0.942 360 K CB -0.055 32.030 32.500 -0.691 0.000 0.724 360 K HN 0.273 nan 8.250 nan 0.000 0.446 361 I N 0.637 120.885 120.570 -0.537 0.000 2.233 361 I HA -0.245 3.978 4.170 0.089 0.000 0.243 361 I C 2.367 178.289 176.117 -0.325 0.000 1.093 361 I CA 1.125 62.205 61.300 -0.366 0.000 1.380 361 I CB -0.141 37.755 38.000 -0.173 0.000 1.067 361 I HN 0.120 nan 8.210 nan 0.000 0.413 362 R N 0.622 120.979 120.500 -0.238 0.000 2.081 362 R HA -0.173 4.221 4.340 0.089 0.000 0.235 362 R C 1.892 178.095 176.300 -0.162 0.000 1.131 362 R CA 1.625 57.618 56.100 -0.177 0.000 0.960 362 R CB -0.396 29.839 30.300 -0.107 0.000 0.856 362 R HN 0.371 nan 8.270 nan 0.000 0.436 363 D N 0.158 120.456 120.400 -0.170 0.000 2.117 363 D HA -0.117 4.577 4.640 0.089 0.000 0.198 363 D C 2.060 178.288 176.300 -0.120 0.000 0.982 363 D CA 1.815 55.734 54.000 -0.135 0.000 0.828 363 D CB -0.232 40.484 40.800 -0.140 0.000 0.967 363 D HN 0.213 nan 8.370 nan 0.000 0.464 364 S N 0.209 115.815 115.700 -0.156 0.000 2.402 364 S HA -0.082 4.442 4.470 0.089 0.000 0.229 364 S C 2.240 176.858 174.600 0.030 0.000 1.021 364 S CA 0.463 58.639 58.200 -0.040 0.000 0.974 364 S CB -0.510 62.697 63.200 0.010 0.000 0.800 364 S HN 0.234 nan 8.310 nan 0.000 0.484 365 I N 1.714 122.245 120.570 -0.065 0.000 2.233 365 I HA -0.108 4.115 4.170 0.089 0.000 0.243 365 I C 2.650 178.739 176.117 -0.046 0.000 1.093 365 I CA 1.157 62.411 61.300 -0.077 0.000 1.380 365 I CB -0.557 37.302 38.000 -0.235 0.000 1.067 365 I HN 0.287 nan 8.210 nan 0.000 0.413 366 S N 0.248 115.908 115.700 -0.067 0.000 2.419 366 S HA -0.185 4.339 4.470 0.089 0.000 0.235 366 S C 1.502 176.084 174.600 -0.030 0.000 1.019 366 S CA 1.278 59.447 58.200 -0.052 0.000 0.982 366 S CB -0.302 62.863 63.200 -0.060 0.000 0.789 366 S HN 0.483 nan 8.310 nan 0.000 0.490 367 E N -0.112 120.077 120.200 -0.020 0.000 2.476 367 E HA 0.270 4.674 4.350 0.089 0.000 0.196 367 E C 0.915 177.526 176.600 0.018 0.000 1.029 367 E CA 0.051 56.448 56.400 -0.005 0.000 0.896 367 E CB 0.351 30.045 29.700 -0.010 0.000 1.012 367 E HN 0.444 nan 8.360 nan 0.000 0.475 368 G N 3.098 111.917 108.800 0.032 0.000 2.249 368 G HA2 -0.346 3.668 3.960 0.089 0.000 0.273 368 G HA3 -0.346 3.668 3.960 0.089 0.000 0.273 368 G C 0.530 175.475 174.900 0.076 0.000 1.036 368 G CA 0.876 46.008 45.100 0.054 0.000 0.824 368 G HN 0.437 nan 8.290 nan 0.000 0.504 369 R N -1.778 118.784 120.500 0.104 0.000 2.615 369 R HA 0.431 4.825 4.340 0.089 0.000 0.448 369 R C 1.282 177.698 176.300 0.192 0.000 1.009 369 R CA -0.193 55.975 56.100 0.113 0.000 1.111 369 R CB -0.215 30.132 30.300 0.078 0.000 1.461 369 R HN 0.209 nan 8.270 nan 0.000 0.587 370 F N 1.913 121.900 119.950 0.062 0.000 2.102 370 F HA -0.103 4.477 4.527 0.089 0.000 0.298 370 F C 2.293 178.180 175.800 0.146 0.000 1.105 370 F CA 1.808 59.874 58.000 0.111 0.000 1.239 370 F CB -0.253 38.785 39.000 0.064 0.000 0.991 370 F HN 0.174 nan 8.300 nan 0.000 0.474 371 S N -0.448 115.205 115.700 -0.078 0.000 2.383 371 S HA -0.296 4.228 4.470 0.089 0.000 0.229 371 S C 2.095 176.614 174.600 -0.135 0.000 1.030 371 S CA 1.662 59.745 58.200 -0.195 0.000 1.002 371 S CB -0.520 62.645 63.200 -0.058 0.000 0.829 371 S HN 0.583 nan 8.310 nan 0.000 0.467 372 Q N 0.073 119.858 119.800 -0.026 0.000 2.119 372 Q HA -0.020 4.374 4.340 0.089 0.000 0.201 372 Q C 1.709 177.712 176.000 0.005 0.000 0.972 372 Q CA 1.736 57.538 55.803 -0.002 0.000 0.847 372 Q CB -0.755 28.005 28.738 0.037 0.000 0.903 372 Q HN 0.662 nan 8.270 nan 0.000 0.433 373 F N 0.297 120.198 119.950 -0.080 0.000 2.102 373 F HA -0.078 4.503 4.527 0.089 0.000 0.298 373 F C 1.879 177.641 175.800 -0.064 0.000 1.105 373 F CA 1.614 59.581 58.000 -0.054 0.000 1.239 373 F CB -0.769 38.233 39.000 0.003 0.000 0.991 373 F HN 0.117 nan 8.300 nan 0.000 0.474 374 A N 0.008 122.584 122.820 -0.405 0.000 1.940 374 A HA -0.271 4.103 4.320 0.089 0.000 0.219 374 A C 2.294 179.759 177.584 -0.198 0.000 1.176 374 A CA 1.880 53.667 52.037 -0.417 0.000 0.631 374 A CB -1.065 17.632 19.000 -0.504 0.000 0.814 374 A HN 0.645 nan 8.150 nan 0.000 0.446 375 Q N -0.555 119.149 119.800 -0.161 0.000 2.046 375 Q HA -0.205 4.189 4.340 0.089 0.000 0.200 375 Q C 1.311 177.267 176.000 -0.074 0.000 0.975 375 Q CA 1.705 57.462 55.803 -0.077 0.000 0.836 375 Q CB -0.156 28.547 28.738 -0.058 0.000 0.896 375 Q HN 0.601 nan 8.270 nan 0.000 0.428 376 D N 0.098 120.435 120.400 -0.106 0.000 2.117 376 D HA -0.161 4.533 4.640 0.089 0.000 0.197 376 D C 1.600 177.825 176.300 -0.125 0.000 0.987 376 D CA 0.867 54.811 54.000 -0.092 0.000 0.829 376 D CB -0.432 40.326 40.800 -0.070 0.000 0.961 376 D HN 0.276 nan 8.370 nan 0.000 0.460 377 F N 2.116 121.823 119.950 -0.405 0.000 2.095 377 F HA -0.165 4.415 4.527 0.088 0.000 0.298 377 F C 2.257 177.965 175.800 -0.152 0.000 1.104 377 F CA 1.536 59.306 58.000 -0.384 0.000 1.232 377 F CB -0.039 38.505 39.000 -0.761 0.000 0.987 377 F HN -0.207 nan 8.300 nan 0.000 0.475 378 R N 0.220 120.582 120.500 -0.230 0.000 2.092 378 R HA -0.045 4.349 4.340 0.089 0.000 0.231 378 R C 2.493 178.784 176.300 -0.015 0.000 1.119 378 R CA 1.017 57.056 56.100 -0.101 0.000 0.970 378 R CB -0.860 29.572 30.300 0.221 0.000 0.864 378 R HN 0.416 nan 8.270 nan 0.000 0.440 379 A N 1.270 124.073 122.820 -0.028 0.000 1.883 379 A HA -0.180 4.194 4.320 0.089 0.000 0.217 379 A C 2.161 179.726 177.584 -0.031 0.000 1.186 379 A CA 1.216 53.254 52.037 0.001 0.000 0.624 379 A CB -0.384 18.610 19.000 -0.010 0.000 0.822 379 A HN 0.136 nan 8.150 nan 0.000 0.444 380 R N -2.473 117.974 120.500 -0.088 0.000 2.075 380 R HA -0.059 4.335 4.340 0.089 0.000 0.226 380 R C 2.029 178.244 176.300 -0.141 0.000 1.114 380 R CA 1.351 57.408 56.100 -0.071 0.000 0.972 380 R CB -0.411 29.880 30.300 -0.014 0.000 0.869 380 R HN 0.633 nan 8.270 nan 0.000 0.437 381 Y N -0.139 119.845 120.300 -0.527 0.000 2.352 381 Y HA -0.098 4.505 4.550 0.088 0.000 0.292 381 Y C 0.034 175.474 175.900 -0.766 0.000 1.136 381 Y CA 1.104 58.727 58.100 -0.796 0.000 1.227 381 Y CB 0.179 37.732 38.460 -1.512 0.000 0.991 381 Y HN -0.138 nan 8.280 nan 0.000 0.545 382 F N 0.000 119.910 119.950 -0.066 0.000 2.286 382 F HA 0.000 4.581 4.527 0.090 0.000 0.279 382 F CA 0.000 57.962 58.000 -0.063 0.000 1.383 382 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574