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 2p2g_1_C DATA FIRST_RESID 1 DATA SEQUENCE VIRHFLRDDD LSPAEQAEVL ELAAELKKDP VSRRPLQGPR GVAVIFDKNS DATA SEQUENCE TRTRFSFELG IAQLGGHAVV VDSGSTQLGR DETLQDTAKV LSRYVDAIVW DATA SEQUENCE RTFGQERLDA MASVATVPVI NALSDEFHPC QVLADLQTIA ERKGALRGLR DATA SEQUENCE LSYFGDGANN MAHSLLLGGV TAGIHVTVAA PEGFLPDPSV RAAAERRAQD DATA SEQUENCE TGASVTVTAD AHAAAAGADV LVTDTWTSXX XXXXXXXRVK PFRPFQLNSR DATA SEQUENCE LLALADSDAI VLHCLPAHRG DEITDAVMDG PASAVWDEAE NRLHAQKALL DATA SEQUENCE VWLLERS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.063 176.094 -0.051 0.000 1.182 1 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 1 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 2 I N 4.671 125.190 120.570 -0.085 0.000 7.623 2 I HA -0.178 3.991 4.170 -0.000 0.000 0.126 2 I C 0.195 176.163 176.117 -0.249 0.000 1.671 2 I CA 0.624 61.830 61.300 -0.156 0.000 2.292 2 I CB -0.429 37.501 38.000 -0.118 0.000 3.366 2 I HN 0.492 nan 8.210 nan 0.000 0.240 3 R N 5.681 126.028 120.500 -0.255 0.000 2.540 3 R HA 0.678 5.018 4.340 -0.000 0.000 0.287 3 R C -0.077 176.046 176.300 -0.294 0.000 0.980 3 R CA -0.763 55.245 56.100 -0.154 0.000 0.966 3 R CB 1.483 31.820 30.300 0.061 0.000 1.106 3 R HN 0.474 nan 8.270 nan 0.000 0.480 4 H N 0.538 119.708 119.070 0.166 0.000 2.864 4 H HA 0.430 4.986 4.556 -0.000 0.000 0.354 4 H C -1.000 174.491 175.328 0.271 0.000 1.208 4 H CA -0.603 55.552 56.048 0.177 0.000 1.191 4 H CB 2.236 32.066 29.762 0.114 0.000 1.889 4 H HN 0.361 nan 8.280 nan 0.000 0.574 5 F N 2.251 122.317 119.950 0.195 0.000 2.931 5 F HA 0.254 4.781 4.527 -0.000 0.000 0.375 5 F C -0.541 175.301 175.800 0.070 0.000 1.243 5 F CA -0.372 57.688 58.000 0.101 0.000 1.206 5 F CB -0.129 38.928 39.000 0.094 0.000 1.643 5 F HN 0.325 nan 8.300 nan 0.000 0.593 6 L N 3.290 124.390 121.223 -0.205 0.000 2.515 6 L HA 0.364 4.704 4.340 -0.000 0.000 0.223 6 L C 0.313 176.931 176.870 -0.421 0.000 1.079 6 L CA 0.100 54.809 54.840 -0.218 0.000 0.857 6 L CB -0.067 41.926 42.059 -0.110 0.000 1.050 6 L HN 0.347 nan 8.230 nan 0.000 0.476 7 R N -1.653 118.459 120.500 -0.648 0.000 2.643 7 R HA 0.303 4.643 4.340 -0.000 0.000 0.269 7 R C -0.810 175.049 176.300 -0.734 0.000 1.037 7 R CA -0.763 54.839 56.100 -0.829 0.000 0.894 7 R CB 0.870 30.516 30.300 -1.090 0.000 1.238 7 R HN -0.268 nan 8.270 nan 0.000 0.459 8 D N 0.926 120.987 120.400 -0.564 0.000 2.158 8 D HA -0.220 4.420 4.640 -0.000 0.000 0.197 8 D C 0.833 177.050 176.300 -0.138 0.000 0.995 8 D CA 2.111 55.953 54.000 -0.264 0.000 0.846 8 D CB -0.060 40.673 40.800 -0.111 0.000 0.941 8 D HN 0.738 nan 8.370 nan 0.000 0.456 9 D N -0.243 120.036 120.400 -0.201 0.000 2.352 9 D HA -0.080 4.560 4.640 -0.000 0.000 0.232 9 D C 0.771 177.026 176.300 -0.074 0.000 1.055 9 D CA 0.218 54.150 54.000 -0.113 0.000 0.891 9 D CB -0.170 40.559 40.800 -0.118 0.000 0.897 9 D HN 0.007 nan 8.370 nan 0.000 0.529 10 D N 0.120 120.471 120.400 -0.081 0.000 2.219 10 D HA 0.036 4.676 4.640 -0.000 0.000 0.205 10 D C 0.686 177.046 176.300 0.100 0.000 0.970 10 D CA 0.440 54.448 54.000 0.014 0.000 0.851 10 D CB 0.232 41.047 40.800 0.025 0.000 0.943 10 D HN 0.316 nan 8.370 nan 0.000 0.488 11 L N 0.558 121.845 121.223 0.108 0.000 2.379 11 L HA 0.230 4.570 4.340 -0.000 0.000 0.269 11 L C 0.928 177.795 176.870 -0.005 0.000 1.084 11 L CA -0.597 54.252 54.840 0.016 0.000 0.802 11 L CB 1.461 43.474 42.059 -0.076 0.000 1.175 11 L HN -0.074 nan 8.230 nan 0.000 0.448 12 S N 1.130 116.824 115.700 -0.011 0.000 2.693 12 S HA 0.385 4.855 4.470 -0.000 0.000 0.276 12 S C -2.038 172.541 174.600 -0.035 0.000 1.192 12 S CA -1.246 56.951 58.200 -0.005 0.000 0.994 12 S CB 1.502 64.717 63.200 0.026 0.000 1.012 12 S HN 0.364 nan 8.310 nan 0.000 0.550 13 P HA -0.093 nan 4.420 nan 0.000 0.215 13 P C 1.599 178.875 177.300 -0.040 0.000 1.157 13 P CA 2.157 65.235 63.100 -0.037 0.000 0.874 13 P CB -0.279 31.406 31.700 -0.025 0.000 0.790 14 A N -0.166 122.646 122.820 -0.014 0.000 1.933 14 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 14 A C 2.079 179.657 177.584 -0.011 0.000 1.175 14 A CA 1.725 53.764 52.037 0.003 0.000 0.628 14 A CB -1.163 17.858 19.000 0.036 0.000 0.814 14 A HN 0.228 nan 8.150 nan 0.000 0.444 15 E N -0.931 119.247 120.200 -0.036 0.000 2.208 15 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 15 E C 2.174 178.520 176.600 -0.423 0.000 0.988 15 E CA 0.879 57.186 56.400 -0.154 0.000 0.828 15 E CB -0.109 29.515 29.700 -0.126 0.000 0.763 15 E HN 0.763 nan 8.360 nan 0.000 0.478 16 Q N 0.593 120.229 119.800 -0.273 0.000 2.123 16 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 16 Q C 2.160 178.041 176.000 -0.199 0.000 0.966 16 Q CA 1.022 56.668 55.803 -0.263 0.000 0.845 16 Q CB -0.016 28.635 28.738 -0.146 0.000 0.907 16 Q HN 0.229 nan 8.270 nan 0.000 0.439 17 A N 1.000 123.744 122.820 -0.127 0.000 1.908 17 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 17 A C 1.783 179.321 177.584 -0.076 0.000 1.181 17 A CA 1.713 53.703 52.037 -0.078 0.000 0.627 17 A CB -0.459 18.518 19.000 -0.039 0.000 0.818 17 A HN 0.490 nan 8.150 nan 0.000 0.445 18 E N -0.539 119.610 120.200 -0.085 0.000 2.028 18 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 18 E C 2.040 178.597 176.600 -0.072 0.000 0.988 18 E CA 1.211 57.604 56.400 -0.012 0.000 0.799 18 E CB -0.290 29.504 29.700 0.158 0.000 0.755 18 E HN 0.345 nan 8.360 nan 0.000 0.447 19 V N 1.659 121.393 119.914 -0.299 0.000 2.278 19 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 19 V C 2.331 178.336 176.094 -0.149 0.000 1.062 19 V CA 1.686 63.807 62.300 -0.298 0.000 1.038 19 V CB -0.473 31.026 31.823 -0.540 0.000 0.646 19 V HN 0.291 nan 8.190 nan 0.000 0.447 20 L N -0.763 120.378 121.223 -0.137 0.000 2.201 20 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 20 L C 2.597 179.439 176.870 -0.045 0.000 1.105 20 L CA 1.281 56.073 54.840 -0.080 0.000 0.775 20 L CB -0.502 41.514 42.059 -0.072 0.000 0.913 20 L HN 0.395 nan 8.230 nan 0.000 0.440 21 E N 0.233 120.411 120.200 -0.036 0.000 2.072 21 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 21 E C 2.126 178.724 176.600 -0.004 0.000 0.985 21 E CA 1.037 57.429 56.400 -0.013 0.000 0.801 21 E CB 0.010 29.711 29.700 0.001 0.000 0.750 21 E HN 0.246 nan 8.360 nan 0.000 0.452 22 L N 0.698 121.925 121.223 0.007 0.000 2.191 22 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 22 L C 2.071 178.946 176.870 0.008 0.000 1.103 22 L CA 1.711 56.564 54.840 0.023 0.000 0.769 22 L CB -0.458 41.636 42.059 0.059 0.000 0.908 22 L HN 0.022 nan 8.230 nan 0.000 0.438 23 A N -0.639 122.178 122.820 -0.006 0.000 1.898 23 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 23 A C 2.468 180.039 177.584 -0.023 0.000 1.181 23 A CA 1.454 53.493 52.037 0.003 0.000 0.620 23 A CB -1.013 17.988 19.000 0.000 0.000 0.819 23 A HN 0.512 nan 8.150 nan 0.000 0.442 24 A N 0.066 122.868 122.820 -0.030 0.000 1.883 24 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 24 A C 1.903 179.452 177.584 -0.058 0.000 1.186 24 A CA 1.830 53.839 52.037 -0.046 0.000 0.624 24 A CB -0.609 18.373 19.000 -0.030 0.000 0.822 24 A HN 0.626 nan 8.150 nan 0.000 0.444 25 E N -0.363 119.817 120.200 -0.034 0.000 2.110 25 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 25 E C 1.896 178.472 176.600 -0.041 0.000 0.988 25 E CA 1.123 57.506 56.400 -0.028 0.000 0.804 25 E CB -0.229 29.468 29.700 -0.006 0.000 0.745 25 E HN 0.613 nan 8.360 nan 0.000 0.458 26 L N 0.644 121.843 121.223 -0.040 0.000 2.240 26 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 26 L C 2.487 179.288 176.870 -0.116 0.000 1.106 26 L CA 0.736 55.557 54.840 -0.031 0.000 0.793 26 L CB -0.145 41.929 42.059 0.025 0.000 0.927 26 L HN 0.045 nan 8.230 nan 0.000 0.446 27 K N 0.778 121.011 120.400 -0.279 0.000 2.057 27 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 27 K C 2.218 178.641 176.600 -0.294 0.000 1.049 27 K CA 1.429 57.343 56.287 -0.622 0.000 0.931 27 K CB 0.078 32.199 32.500 -0.631 0.000 0.714 27 K HN 0.072 nan 8.250 nan 0.000 0.440 28 K N -0.009 120.292 120.400 -0.164 0.000 2.031 28 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 28 K C -0.358 176.209 176.600 -0.054 0.000 1.049 28 K CA 1.361 57.595 56.287 -0.089 0.000 0.939 28 K CB 0.277 32.740 32.500 -0.062 0.000 0.717 28 K HN 0.138 nan 8.250 nan 0.000 0.438 29 D N 1.214 121.589 120.400 -0.042 0.000 2.432 29 D HA 0.116 4.756 4.640 -0.000 0.000 0.265 29 D C -2.041 174.258 176.300 -0.002 0.000 1.160 29 D CA -1.535 52.456 54.000 -0.016 0.000 0.911 29 D CB 1.676 42.471 40.800 -0.007 0.000 1.052 29 D HN 0.150 nan 8.370 nan 0.000 0.508 30 P HA -0.094 nan 4.420 nan 0.000 0.226 30 P C 1.083 178.411 177.300 0.048 0.000 1.153 30 P CA 0.670 63.796 63.100 0.044 0.000 0.777 30 P CB 0.414 32.157 31.700 0.072 0.000 0.794 31 V N -3.631 116.304 119.914 0.035 0.000 3.159 31 V HA 0.236 4.356 4.120 -0.000 0.000 0.333 31 V C 1.868 177.979 176.094 0.027 0.000 1.424 31 V CA 0.470 62.791 62.300 0.035 0.000 1.125 31 V CB -0.645 31.198 31.823 0.033 0.000 1.075 31 V HN 0.050 nan 8.190 nan 0.000 0.482 32 S N 0.097 115.810 115.700 0.023 0.000 2.489 32 S HA 0.183 4.653 4.470 -0.000 0.000 0.228 32 S C 0.938 175.550 174.600 0.020 0.000 0.995 32 S CA 0.095 58.306 58.200 0.018 0.000 0.934 32 S CB -0.124 63.083 63.200 0.012 0.000 0.771 32 S HN 0.589 nan 8.310 nan 0.000 0.522 33 R N 1.170 121.685 120.500 0.026 0.000 2.494 33 R HA 0.494 4.834 4.340 -0.000 0.000 0.305 33 R C -0.400 175.918 176.300 0.030 0.000 0.959 33 R CA -0.384 55.732 56.100 0.027 0.000 0.864 33 R CB 0.969 31.288 30.300 0.032 0.000 1.159 33 R HN 0.178 nan 8.270 nan 0.000 0.446 34 R N 2.488 123.003 120.500 0.025 0.000 2.718 34 R HA 0.195 4.535 4.340 -0.000 0.000 0.307 34 R C -1.899 174.415 176.300 0.024 0.000 1.244 34 R CA -1.239 54.877 56.100 0.027 0.000 1.348 34 R CB 1.326 31.640 30.300 0.023 0.000 1.304 34 R HN 0.407 nan 8.270 nan 0.000 0.663 35 P HA 0.003 nan 4.420 nan 0.000 0.236 35 P C 0.832 178.146 177.300 0.023 0.000 1.177 35 P CA 0.576 63.687 63.100 0.018 0.000 0.773 35 P CB 0.471 32.181 31.700 0.016 0.000 0.878 36 L N -1.009 120.234 121.223 0.033 0.000 2.728 36 L HA 0.183 4.523 4.340 -0.000 0.000 0.238 36 L C 1.287 178.180 176.870 0.039 0.000 1.143 36 L CA -0.299 54.564 54.840 0.038 0.000 0.937 36 L CB -0.166 41.923 42.059 0.050 0.000 1.225 36 L HN -0.018 nan 8.230 nan 0.000 0.507 37 Q N 1.256 121.075 119.800 0.032 0.000 2.348 37 Q HA -0.013 4.327 4.340 -0.000 0.000 0.331 37 Q C 0.586 176.602 176.000 0.025 0.000 1.099 37 Q CA 1.702 57.522 55.803 0.029 0.000 1.021 37 Q CB 0.866 29.617 28.738 0.021 0.000 1.166 37 Q HN 0.440 nan 8.270 nan 0.000 0.393 38 G N 4.702 113.516 108.800 0.024 0.000 4.432 38 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.158 38 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.158 38 G C -2.232 172.675 174.900 0.013 0.000 1.637 38 G CA 0.033 45.144 45.100 0.018 0.000 0.900 38 G HN 0.679 nan 8.290 nan 0.000 0.292 39 P HA 0.626 nan 4.420 nan 0.000 0.284 39 P C -0.688 176.640 177.300 0.046 0.000 1.253 39 P CA -0.289 62.836 63.100 0.042 0.000 0.800 39 P CB 1.234 32.974 31.700 0.065 0.000 0.961 40 R N 0.665 121.198 120.500 0.054 0.000 2.532 40 R HA 0.582 4.922 4.340 -0.000 0.000 0.272 40 R C 0.647 176.993 176.300 0.076 0.000 1.032 40 R CA -0.488 55.644 56.100 0.055 0.000 1.089 40 R CB 0.901 31.227 30.300 0.043 0.000 1.098 40 R HN 0.688 nan 8.270 nan 0.000 0.526 41 G N -0.014 108.831 108.800 0.076 0.000 2.425 41 G HA2 0.475 4.435 3.960 -0.000 0.000 0.302 41 G HA3 0.475 4.435 3.960 -0.000 0.000 0.302 41 G C -0.874 174.058 174.900 0.053 0.000 1.159 41 G CA -0.388 44.762 45.100 0.083 0.000 0.865 41 G HN 0.249 nan 8.290 nan 0.000 0.515 42 V N 0.728 120.660 119.914 0.029 0.000 2.638 42 V HA 0.651 4.771 4.120 -0.000 0.000 0.306 42 V C 0.418 176.492 176.094 -0.034 0.000 1.052 42 V CA -0.977 61.323 62.300 0.001 0.000 0.885 42 V CB 1.560 33.384 31.823 0.003 0.000 0.999 42 V HN 1.127 nan 8.190 nan 0.000 0.424 43 A N 4.159 126.947 122.820 -0.053 0.000 2.409 43 A HA 0.674 4.994 4.320 -0.000 0.000 0.262 43 A C -0.379 177.111 177.584 -0.156 0.000 1.113 43 A CA -0.221 51.761 52.037 -0.092 0.000 0.790 43 A CB 0.503 19.439 19.000 -0.107 0.000 1.046 43 A HN 0.828 nan 8.150 nan 0.000 0.496 44 V N 5.025 124.840 119.914 -0.165 0.000 2.349 44 V HA 0.346 4.466 4.120 -0.000 0.000 0.284 44 V C -0.289 175.616 176.094 -0.314 0.000 1.014 44 V CA -0.009 62.130 62.300 -0.269 0.000 0.826 44 V CB 0.540 32.258 31.823 -0.174 0.000 1.009 44 V HN 0.736 nan 8.190 nan 0.000 0.431 45 I N 4.861 125.188 120.570 -0.405 0.000 2.404 45 I HA 0.529 4.699 4.170 -0.000 0.000 0.293 45 I C -1.064 174.865 176.117 -0.314 0.000 0.992 45 I CA -0.364 60.781 61.300 -0.259 0.000 1.149 45 I CB 1.969 39.819 38.000 -0.249 0.000 1.315 45 I HN 0.395 nan 8.210 nan 0.000 0.446 46 F N 4.296 124.318 119.950 0.119 0.000 2.403 46 F HA 0.297 4.824 4.527 -0.000 0.000 0.355 46 F C 0.985 176.826 175.800 0.068 0.000 1.119 46 F CA -0.589 57.458 58.000 0.080 0.000 1.007 46 F CB 1.034 40.057 39.000 0.038 0.000 1.194 46 F HN 0.416 nan 8.300 nan 0.000 0.443 47 D N 1.404 121.887 120.400 0.138 0.000 2.162 47 D HA -0.065 4.575 4.640 -0.000 0.000 0.203 47 D C 0.603 176.921 176.300 0.030 0.000 0.967 47 D CA 1.351 55.364 54.000 0.021 0.000 0.840 47 D CB 0.309 40.924 40.800 -0.308 0.000 0.972 47 D HN 0.319 nan 8.370 nan 0.000 0.482 48 K N 0.507 120.901 120.400 -0.010 0.000 2.397 48 K HA 0.251 4.571 4.320 -0.000 0.000 0.253 48 K C -0.703 175.967 176.600 0.116 0.000 0.932 48 K CA -0.540 55.803 56.287 0.093 0.000 0.795 48 K CB 1.506 34.079 32.500 0.122 0.000 1.159 48 K HN -0.151 nan 8.250 nan 0.000 0.424 49 N N 1.392 120.112 118.700 0.033 0.000 2.412 49 N HA -0.039 4.701 4.740 -0.000 0.000 0.254 49 N C -0.979 174.435 175.510 -0.158 0.000 1.232 49 N CA 0.427 53.372 53.050 -0.175 0.000 0.880 49 N CB 0.804 39.189 38.487 -0.170 0.000 1.076 49 N HN 0.298 nan 8.380 nan 0.000 0.458 50 S N 0.977 116.461 115.700 -0.360 0.000 2.776 50 S HA 0.188 4.658 4.470 -0.000 0.000 0.284 50 S C 0.673 175.153 174.600 -0.200 0.000 1.160 50 S CA -0.753 57.369 58.200 -0.129 0.000 1.051 50 S CB 1.321 64.577 63.200 0.093 0.000 1.037 50 S HN 0.498 nan 8.310 nan 0.000 0.485 51 T N 4.780 119.294 114.554 -0.067 0.000 2.777 51 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 51 T C 2.048 176.892 174.700 0.240 0.000 1.040 51 T CA 1.604 63.733 62.100 0.048 0.000 1.141 51 T CB -0.168 68.762 68.868 0.105 0.000 0.868 51 T HN 0.808 nan 8.240 nan 0.000 0.444 52 R N 0.824 121.436 120.500 0.187 0.000 2.115 52 R HA -0.010 4.330 4.340 -0.000 0.000 0.230 52 R C 2.091 178.540 176.300 0.248 0.000 1.111 52 R CA 1.496 57.718 56.100 0.203 0.000 0.976 52 R CB -1.025 29.343 30.300 0.113 0.000 0.870 52 R HN 0.152 nan 8.270 nan 0.000 0.445 53 T N 0.875 115.594 114.554 0.276 0.000 2.867 53 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 53 T C 1.761 176.778 174.700 0.529 0.000 1.057 53 T CA 1.244 63.593 62.100 0.415 0.000 1.136 53 T CB -0.173 69.016 68.868 0.534 0.000 0.874 53 T HN 0.319 nan 8.240 nan 0.000 0.466 54 R N -0.177 120.568 120.500 0.409 0.000 2.066 54 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 54 R C 2.098 178.516 176.300 0.197 0.000 1.131 54 R CA 1.193 57.502 56.100 0.349 0.000 0.955 54 R CB -0.435 29.860 30.300 -0.009 0.000 0.851 54 R HN 0.325 nan 8.270 nan 0.000 0.432 55 F N 1.057 121.075 119.950 0.113 0.000 2.065 55 F HA -0.302 4.225 4.527 -0.000 0.000 0.298 55 F C 2.920 178.753 175.800 0.056 0.000 1.112 55 F CA 2.257 60.296 58.000 0.065 0.000 1.212 55 F CB -0.539 38.478 39.000 0.027 0.000 0.975 55 F HN 0.198 nan 8.300 nan 0.000 0.476 56 S N -0.469 115.374 115.700 0.239 0.000 2.368 56 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 56 S C 1.998 176.591 174.600 -0.012 0.000 1.029 56 S CA 1.081 59.307 58.200 0.042 0.000 0.988 56 S CB -1.267 61.887 63.200 -0.076 0.000 0.838 56 S HN 0.204 nan 8.310 nan 0.000 0.462 57 F N 2.358 122.381 119.950 0.121 0.000 2.113 57 F HA 0.091 4.618 4.527 -0.000 0.000 0.297 57 F C 2.788 178.619 175.800 0.052 0.000 1.103 57 F CA 1.383 59.434 58.000 0.086 0.000 1.248 57 F CB -0.600 38.456 39.000 0.094 0.000 0.999 57 F HN 0.362 nan 8.300 nan 0.000 0.475 58 E N 0.266 120.600 120.200 0.223 0.000 2.072 58 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 58 E C 2.314 178.949 176.600 0.058 0.000 0.985 58 E CA 0.975 57.430 56.400 0.093 0.000 0.801 58 E CB -0.285 29.425 29.700 0.016 0.000 0.750 58 E HN 0.392 nan 8.360 nan 0.000 0.452 59 L N 0.255 121.521 121.223 0.071 0.000 2.093 59 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 59 L C 2.512 179.421 176.870 0.065 0.000 1.085 59 L CA 1.253 56.134 54.840 0.068 0.000 0.755 59 L CB -0.529 41.584 42.059 0.090 0.000 0.904 59 L HN 0.358 nan 8.230 nan 0.000 0.435 60 G N 0.007 108.846 108.800 0.064 0.000 2.422 60 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 60 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 60 G C 1.530 176.482 174.900 0.086 0.000 1.146 60 G CA 0.619 45.753 45.100 0.056 0.000 0.769 60 G HN 0.295 nan 8.290 nan 0.000 0.547 61 I N 1.410 122.047 120.570 0.111 0.000 2.142 61 I HA -0.165 4.005 4.170 -0.000 0.000 0.240 61 I C 3.308 179.468 176.117 0.072 0.000 1.078 61 I CA 1.060 62.418 61.300 0.097 0.000 1.343 61 I CB -0.265 37.789 38.000 0.089 0.000 1.046 61 I HN 0.227 nan 8.210 nan 0.000 0.405 62 A N -0.007 122.849 122.820 0.060 0.000 1.948 62 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 62 A C 2.223 179.845 177.584 0.064 0.000 1.177 62 A CA 1.776 53.851 52.037 0.063 0.000 0.636 62 A CB -0.663 18.372 19.000 0.058 0.000 0.815 62 A HN 0.531 nan 8.150 nan 0.000 0.449 63 Q N -0.925 118.912 119.800 0.063 0.000 2.378 63 Q HA 0.146 4.486 4.340 -0.000 0.000 0.205 63 Q C 1.423 177.458 176.000 0.058 0.000 0.954 63 Q CA 0.464 56.303 55.803 0.060 0.000 0.901 63 Q CB -0.084 28.693 28.738 0.065 0.000 0.981 63 Q HN 0.659 nan 8.270 nan 0.000 0.483 64 L N -1.108 120.152 121.223 0.061 0.000 2.591 64 L HA 0.148 4.488 4.340 -0.000 0.000 0.228 64 L C 1.030 177.931 176.870 0.052 0.000 1.133 64 L CA 0.478 55.352 54.840 0.057 0.000 0.880 64 L CB 0.210 42.307 42.059 0.064 0.000 1.033 64 L HN 0.414 nan 8.230 nan 0.000 0.450 65 G N -0.533 108.300 108.800 0.054 0.000 2.179 65 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 65 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 65 G C 0.459 175.396 174.900 0.062 0.000 0.990 65 G CA -0.230 44.901 45.100 0.052 0.000 0.646 65 G HN 0.490 nan 8.290 nan 0.000 0.517 66 G N -1.137 107.706 108.800 0.072 0.000 2.642 66 G HA2 0.608 4.568 3.960 -0.000 0.000 0.291 66 G HA3 0.608 4.568 3.960 -0.000 0.000 0.291 66 G C -0.767 174.212 174.900 0.131 0.000 1.345 66 G CA -0.205 44.949 45.100 0.089 0.000 1.043 66 G HN 0.911 nan 8.290 nan 0.000 0.528 67 H N -0.913 118.172 119.070 0.025 0.000 2.906 67 H HA 0.604 5.160 4.556 -0.000 0.000 0.324 67 H C 0.031 175.372 175.328 0.020 0.000 0.973 67 H CA -0.310 55.749 56.048 0.020 0.000 1.321 67 H CB 0.876 30.643 29.762 0.008 0.000 1.535 67 H HN 0.613 nan 8.280 nan 0.000 0.518 68 A N 4.783 127.386 122.820 -0.361 0.000 2.451 68 A HA 0.385 4.705 4.320 -0.000 0.000 0.266 68 A C -0.360 176.991 177.584 -0.389 0.000 1.119 68 A CA -0.445 51.434 52.037 -0.264 0.000 0.786 68 A CB 0.027 18.942 19.000 -0.142 0.000 1.061 68 A HN 0.530 nan 8.150 nan 0.000 0.503 69 V N 4.820 124.635 119.914 -0.164 0.000 2.368 69 V HA 0.227 4.347 4.120 -0.000 0.000 0.266 69 V C 0.061 176.120 176.094 -0.058 0.000 1.045 69 V CA -0.271 61.979 62.300 -0.082 0.000 0.899 69 V CB 0.995 32.814 31.823 -0.007 0.000 1.006 69 V HN 0.587 nan 8.190 nan 0.000 0.470 70 V N 6.462 126.359 119.914 -0.029 0.000 2.394 70 V HA 0.520 4.640 4.120 -0.000 0.000 0.282 70 V C -0.033 176.099 176.094 0.064 0.000 1.031 70 V CA -0.506 61.817 62.300 0.038 0.000 0.881 70 V CB 1.775 33.647 31.823 0.081 0.000 0.982 70 V HN 0.704 nan 8.190 nan 0.000 0.451 71 V N 2.230 122.195 119.914 0.086 0.000 2.540 71 V HA 0.683 4.803 4.120 -0.000 0.000 0.302 71 V C -0.450 175.754 176.094 0.182 0.000 1.035 71 V CA -0.482 61.873 62.300 0.093 0.000 0.873 71 V CB 1.887 33.730 31.823 0.033 0.000 0.992 71 V HN 0.736 nan 8.190 nan 0.000 0.428 72 D N 3.114 123.600 120.400 0.145 0.000 2.433 72 D HA 0.336 4.976 4.640 -0.000 0.000 0.255 72 D C 1.457 177.844 176.300 0.144 0.000 1.226 72 D CA 0.551 54.641 54.000 0.149 0.000 1.015 72 D CB 1.878 42.722 40.800 0.074 0.000 1.091 72 D HN 0.857 nan 8.370 nan 0.000 0.527 73 S N -1.067 114.712 115.700 0.131 0.000 2.453 73 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 73 S C 1.889 176.543 174.600 0.091 0.000 1.005 73 S CA 0.567 58.840 58.200 0.122 0.000 0.949 73 S CB -0.374 62.899 63.200 0.121 0.000 0.774 73 S HN 0.537 nan 8.310 nan 0.000 0.510 74 G N 0.790 109.632 108.800 0.069 0.000 2.653 74 G HA2 0.122 4.082 3.960 -0.000 0.000 0.212 74 G HA3 0.122 4.082 3.960 -0.000 0.000 0.212 74 G C 0.409 175.340 174.900 0.052 0.000 1.138 74 G CA 0.233 45.365 45.100 0.053 0.000 0.782 74 G HN 0.493 nan 8.290 nan 0.000 0.535 75 S N -0.640 115.097 115.700 0.062 0.000 2.718 75 S HA 0.493 4.963 4.470 -0.000 0.000 0.300 75 S C 0.320 174.956 174.600 0.060 0.000 1.117 75 S CA -0.599 57.633 58.200 0.053 0.000 1.002 75 S CB 1.041 64.270 63.200 0.048 0.000 1.092 75 S HN 0.286 nan 8.310 nan 0.000 0.542 76 T N 2.026 116.610 114.554 0.050 0.000 2.871 76 T HA 0.082 4.432 4.350 -0.000 0.000 0.296 76 T C 0.147 174.888 174.700 0.068 0.000 0.998 76 T CA -0.076 62.056 62.100 0.054 0.000 1.162 76 T CB 0.014 68.906 68.868 0.040 0.000 0.947 76 T HN 0.511 nan 8.240 nan 0.000 0.536 77 Q N 1.405 121.260 119.800 0.091 0.000 2.395 77 Q HA 0.086 4.426 4.340 -0.000 0.000 0.271 77 Q C 0.897 176.964 176.000 0.112 0.000 1.026 77 Q CA -0.653 55.226 55.803 0.127 0.000 0.900 77 Q CB 0.536 29.371 28.738 0.161 0.000 1.266 77 Q HN 0.616 nan 8.270 nan 0.000 0.430 78 L N 3.295 124.600 121.223 0.136 0.000 2.046 78 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 78 L C 1.837 178.747 176.870 0.068 0.000 1.077 78 L CA 2.375 57.256 54.840 0.069 0.000 0.747 78 L CB -0.572 41.500 42.059 0.021 0.000 0.896 78 L HN 0.874 nan 8.230 nan 0.000 0.432 79 G N -2.260 106.614 108.800 0.123 0.000 3.088 79 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.212 79 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.212 79 G C 1.671 176.613 174.900 0.071 0.000 1.173 79 G CA -0.201 44.958 45.100 0.098 0.000 0.779 79 G HN 0.170 nan 8.290 nan 0.000 0.540 80 R N -0.208 120.332 120.500 0.067 0.000 2.112 80 R HA 0.034 4.374 4.340 -0.000 0.000 0.216 80 R C 1.232 177.555 176.300 0.037 0.000 1.080 80 R CA 1.052 57.184 56.100 0.054 0.000 0.996 80 R CB 0.140 30.475 30.300 0.058 0.000 0.902 80 R HN 0.208 nan 8.270 nan 0.000 0.449 81 D N 0.323 120.742 120.400 0.031 0.000 2.449 81 D HA 0.005 4.645 4.640 -0.000 0.000 0.210 81 D C -0.416 175.893 176.300 0.015 0.000 1.094 81 D CA 0.269 54.282 54.000 0.022 0.000 0.846 81 D CB 0.798 41.610 40.800 0.021 0.000 1.003 81 D HN 0.323 nan 8.370 nan 0.000 0.504 82 E N -1.448 118.759 120.200 0.013 0.000 2.401 82 E HA 0.261 4.611 4.350 -0.000 0.000 0.280 82 E C -0.656 175.948 176.600 0.007 0.000 1.039 82 E CA -0.934 55.469 56.400 0.006 0.000 0.814 82 E CB 0.558 30.255 29.700 -0.004 0.000 1.275 82 E HN -0.060 nan 8.360 nan 0.000 0.448 83 T N -0.364 114.193 114.554 0.005 0.000 2.906 83 T HA 0.059 4.409 4.350 -0.000 0.000 0.320 83 T C 1.392 176.090 174.700 -0.004 0.000 1.088 83 T CA -0.254 61.852 62.100 0.009 0.000 1.120 83 T CB 0.286 69.158 68.868 0.006 0.000 1.000 83 T HN 0.546 nan 8.240 nan 0.000 0.550 84 L N 1.030 122.259 121.223 0.010 0.000 2.191 84 L HA -0.114 4.225 4.340 -0.000 0.000 0.212 84 L C 3.068 179.911 176.870 -0.044 0.000 1.103 84 L CA 1.145 55.975 54.840 -0.017 0.000 0.769 84 L CB -0.615 41.476 42.059 0.053 0.000 0.908 84 L HN 0.701 nan 8.230 nan 0.000 0.438 85 Q N 0.004 119.792 119.800 -0.021 0.000 2.050 85 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 85 Q C 1.890 177.863 176.000 -0.044 0.000 0.980 85 Q CA 1.633 57.419 55.803 -0.028 0.000 0.840 85 Q CB -0.164 28.566 28.738 -0.013 0.000 0.898 85 Q HN 0.359 nan 8.270 nan 0.000 0.424 86 D N -0.673 119.703 120.400 -0.040 0.000 2.104 86 D HA -0.127 4.513 4.640 -0.000 0.000 0.194 86 D C 1.779 178.037 176.300 -0.069 0.000 0.994 86 D CA 1.681 55.653 54.000 -0.047 0.000 0.830 86 D CB -0.424 40.356 40.800 -0.034 0.000 0.959 86 D HN 0.231 nan 8.370 nan 0.000 0.452 87 T N 0.520 115.025 114.554 -0.081 0.000 2.759 87 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 87 T C 1.974 176.592 174.700 -0.137 0.000 1.042 87 T CA 1.543 63.575 62.100 -0.114 0.000 1.140 87 T CB -0.300 68.477 68.868 -0.151 0.000 0.864 87 T HN 0.211 nan 8.240 nan 0.000 0.455 88 A N 1.873 124.616 122.820 -0.130 0.000 1.873 88 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 88 A C 2.304 179.830 177.584 -0.097 0.000 1.186 88 A CA 1.273 53.240 52.037 -0.117 0.000 0.616 88 A CB -0.356 18.593 19.000 -0.086 0.000 0.823 88 A HN 0.397 nan 8.150 nan 0.000 0.442 89 K N -0.318 120.030 120.400 -0.087 0.000 2.032 89 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 89 K C 1.984 178.502 176.600 -0.137 0.000 1.048 89 K CA 1.525 57.758 56.287 -0.090 0.000 0.927 89 K CB -0.604 31.852 32.500 -0.072 0.000 0.712 89 K HN 0.310 nan 8.250 nan 0.000 0.441 90 V N 2.307 122.126 119.914 -0.158 0.000 2.261 90 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 90 V C 2.423 178.309 176.094 -0.347 0.000 1.047 90 V CA 1.607 63.752 62.300 -0.258 0.000 1.015 90 V CB -0.464 31.249 31.823 -0.184 0.000 0.642 90 V HN 0.280 nan 8.190 nan 0.000 0.446 91 L N -0.003 121.109 121.223 -0.184 0.000 2.043 91 L HA -0.219 4.120 4.340 -0.000 0.000 0.212 91 L C 2.578 179.383 176.870 -0.109 0.000 1.075 91 L CA 1.824 56.603 54.840 -0.102 0.000 0.752 91 L CB -0.683 41.326 42.059 -0.083 0.000 0.891 91 L HN 0.341 nan 8.230 nan 0.000 0.432 92 S N -0.624 115.005 115.700 -0.118 0.000 2.440 92 S HA -0.145 4.325 4.470 -0.000 0.000 0.240 92 S C 1.908 176.444 174.600 -0.107 0.000 1.014 92 S CA 0.956 59.106 58.200 -0.084 0.000 0.980 92 S CB -0.210 62.950 63.200 -0.067 0.000 0.775 92 S HN 0.336 nan 8.310 nan 0.000 0.499 93 R N -0.191 120.177 120.500 -0.221 0.000 2.200 93 R HA 0.157 4.497 4.340 -0.000 0.000 0.208 93 R C 1.080 177.311 176.300 -0.114 0.000 1.033 93 R CA 0.764 56.724 56.100 -0.234 0.000 1.000 93 R CB -0.542 29.522 30.300 -0.393 0.000 0.906 93 R HN 0.485 nan 8.270 nan 0.000 0.462 94 Y N -0.798 119.491 120.300 -0.020 0.000 2.522 94 Y HA 0.172 4.722 4.550 -0.000 0.000 0.277 94 Y C 1.136 177.031 175.900 -0.009 0.000 1.104 94 Y CA -0.752 57.339 58.100 -0.014 0.000 1.260 94 Y CB 0.213 38.662 38.460 -0.018 0.000 1.151 94 Y HN -0.236 nan 8.280 nan 0.000 0.539 95 V N -3.422 116.571 119.914 0.131 0.000 3.102 95 V HA 0.541 4.661 4.120 -0.000 0.000 0.312 95 V C -0.298 175.819 176.094 0.038 0.000 1.135 95 V CA -0.848 61.499 62.300 0.077 0.000 1.022 95 V CB 2.263 34.121 31.823 0.058 0.000 1.056 95 V HN -0.196 nan 8.190 nan 0.000 0.436 96 D N 1.131 121.550 120.400 0.032 0.000 2.354 96 D HA 0.609 5.249 4.640 -0.000 0.000 0.209 96 D C 0.494 176.804 176.300 0.017 0.000 1.015 96 D CA 1.501 55.514 54.000 0.021 0.000 0.867 96 D CB 0.965 41.779 40.800 0.023 0.000 0.933 96 D HN 1.108 nan 8.370 nan 0.000 0.520 97 A N -0.078 122.752 122.820 0.016 0.000 2.605 97 A HA 0.643 4.962 4.320 -0.000 0.000 0.294 97 A C -1.573 176.005 177.584 -0.009 0.000 1.062 97 A CA -0.631 51.416 52.037 0.016 0.000 0.682 97 A CB 0.999 20.017 19.000 0.029 0.000 1.278 97 A HN 0.012 nan 8.150 nan 0.000 0.410 98 I N 1.517 122.082 120.570 -0.008 0.000 2.410 98 I HA 0.451 4.621 4.170 -0.000 0.000 0.286 98 I C -0.793 175.282 176.117 -0.070 0.000 1.009 98 I CA -0.858 60.408 61.300 -0.057 0.000 1.111 98 I CB 1.896 39.856 38.000 -0.067 0.000 1.262 98 I HN 0.328 nan 8.210 nan 0.000 0.443 99 V N 6.071 125.879 119.914 -0.175 0.000 2.398 99 V HA 0.407 4.527 4.120 -0.000 0.000 0.286 99 V C -1.182 174.784 176.094 -0.213 0.000 1.026 99 V CA -0.389 61.733 62.300 -0.296 0.000 0.868 99 V CB 1.725 33.123 31.823 -0.707 0.000 0.982 99 V HN 0.629 nan 8.190 nan 0.000 0.443 100 W N 6.508 127.594 121.300 -0.357 0.000 2.900 100 W HA 0.529 5.189 4.660 -0.000 0.000 0.336 100 W C -0.692 175.650 176.519 -0.294 0.000 1.064 100 W CA -1.214 55.936 57.345 -0.325 0.000 1.237 100 W CB 1.412 30.750 29.460 -0.203 0.000 1.391 100 W HN 0.357 nan 8.180 nan 0.000 0.468 101 R N 4.044 124.412 120.500 -0.221 0.000 2.294 101 R HA 0.635 4.975 4.340 -0.000 0.000 0.319 101 R C -0.597 175.316 176.300 -0.644 0.000 0.984 101 R CA 0.346 56.245 56.100 -0.335 0.000 0.861 101 R CB 1.895 32.155 30.300 -0.068 0.000 1.104 101 R HN 0.694 nan 8.270 nan 0.000 0.451 102 T N 1.753 115.821 114.554 -0.809 0.000 2.630 102 T HA 0.426 4.775 4.350 -0.000 0.000 0.300 102 T C -0.315 173.863 174.700 -0.871 0.000 1.261 102 T CA -0.398 61.040 62.100 -1.103 0.000 1.060 102 T CB 0.388 68.281 68.868 -1.625 0.000 1.670 102 T HN 0.264 nan 8.240 nan 0.000 0.473 103 F N 0.890 120.653 119.950 -0.311 0.000 2.446 103 F HA 0.596 5.123 4.527 -0.000 0.000 0.234 103 F C 1.918 177.614 175.800 -0.172 0.000 1.067 103 F CA 0.313 58.203 58.000 -0.185 0.000 0.986 103 F CB -0.880 38.052 39.000 -0.114 0.000 1.145 103 F HN 0.655 nan 8.300 nan 0.000 0.661 104 G N -0.273 108.574 108.800 0.078 0.000 2.569 104 G HA2 0.220 4.180 3.960 -0.000 0.000 0.249 104 G HA3 0.220 4.180 3.960 -0.000 0.000 0.249 104 G C 0.293 175.169 174.900 -0.039 0.000 1.216 104 G CA -0.196 44.910 45.100 0.010 0.000 0.845 104 G HN 0.253 nan 8.290 nan 0.000 0.568 105 Q N -0.174 119.625 119.800 -0.001 0.000 2.291 105 Q HA -0.105 4.235 4.340 -0.000 0.000 0.205 105 Q C 2.537 178.541 176.000 0.007 0.000 0.970 105 Q CA 1.691 57.507 55.803 0.021 0.000 0.876 105 Q CB -0.005 28.797 28.738 0.107 0.000 0.935 105 Q HN 0.823 nan 8.270 nan 0.000 0.455 106 E N 0.000 120.208 120.200 0.013 0.000 2.153 106 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 106 E C 1.551 178.174 176.600 0.037 0.000 0.988 106 E CA 1.114 57.528 56.400 0.023 0.000 0.811 106 E CB -0.257 29.459 29.700 0.026 0.000 0.746 106 E HN 0.366 nan 8.360 nan 0.000 0.466 107 R N 0.275 120.792 120.500 0.029 0.000 2.092 107 R HA 0.065 4.405 4.340 -0.000 0.000 0.231 107 R C 2.758 179.149 176.300 0.153 0.000 1.119 107 R CA 1.176 57.327 56.100 0.086 0.000 0.970 107 R CB -0.298 30.002 30.300 0.001 0.000 0.864 107 R HN 0.182 nan 8.270 nan 0.000 0.440 108 L N 0.657 121.886 121.223 0.010 0.000 2.027 108 L HA -0.208 4.132 4.340 -0.000 0.000 0.206 108 L C 1.859 178.774 176.870 0.075 0.000 1.074 108 L CA 1.259 56.148 54.840 0.082 0.000 0.745 108 L CB -0.412 41.631 42.059 -0.027 0.000 0.898 108 L HN 0.181 nan 8.230 nan 0.000 0.433 109 D N 0.134 120.547 120.400 0.022 0.000 2.116 109 D HA -0.220 4.420 4.640 -0.000 0.000 0.193 109 D C 2.178 178.479 176.300 0.002 0.000 0.998 109 D CA 1.619 55.613 54.000 -0.010 0.000 0.836 109 D CB -0.061 40.737 40.800 -0.003 0.000 0.951 109 D HN 0.364 nan 8.370 nan 0.000 0.449 110 A N 0.981 123.828 122.820 0.045 0.000 1.892 110 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 110 A C 2.249 179.854 177.584 0.036 0.000 1.188 110 A CA 2.124 54.190 52.037 0.048 0.000 0.631 110 A CB -0.662 18.386 19.000 0.080 0.000 0.822 110 A HN 0.212 nan 8.150 nan 0.000 0.447 111 M N -0.371 119.276 119.600 0.078 0.000 2.132 111 M HA -0.006 4.474 4.480 -0.000 0.000 0.263 111 M C 2.035 178.314 176.300 -0.034 0.000 1.065 111 M CA 1.744 57.059 55.300 0.025 0.000 1.122 111 M CB -0.203 32.440 32.600 0.071 0.000 1.365 111 M HN 0.364 nan 8.290 nan 0.000 0.411 112 A N -0.918 121.845 122.820 -0.096 0.000 2.167 112 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 112 A C 2.083 179.527 177.584 -0.234 0.000 1.151 112 A CA 1.277 53.115 52.037 -0.332 0.000 0.735 112 A CB -0.932 17.724 19.000 -0.572 0.000 0.802 112 A HN 0.662 nan 8.150 nan 0.000 0.467 113 S N -0.607 115.036 115.700 -0.095 0.000 2.522 113 S HA 0.043 4.513 4.470 -0.000 0.000 0.227 113 S C 1.123 175.721 174.600 -0.003 0.000 0.986 113 S CA 1.032 59.209 58.200 -0.037 0.000 0.929 113 S CB -0.276 62.913 63.200 -0.019 0.000 0.769 113 S HN 1.050 nan 8.310 nan 0.000 0.529 114 V N -3.482 116.430 119.914 -0.003 0.000 3.392 114 V HA 0.669 4.789 4.120 -0.000 0.000 0.285 114 V C 0.654 176.756 176.094 0.014 0.000 1.582 114 V CA -0.353 61.950 62.300 0.005 0.000 1.034 114 V CB -0.631 31.186 31.823 -0.009 0.000 0.846 114 V HN 0.484 nan 8.190 nan 0.000 0.431 115 A N 1.746 124.586 122.820 0.034 0.000 2.445 115 A HA 0.523 4.843 4.320 -0.000 0.000 0.242 115 A C 1.131 178.760 177.584 0.076 0.000 1.075 115 A CA 0.784 52.853 52.037 0.053 0.000 0.777 115 A CB 0.309 19.365 19.000 0.094 0.000 1.013 115 A HN 0.963 nan 8.150 nan 0.000 0.493 116 T N -1.361 113.213 114.554 0.034 0.000 3.174 116 T HA 0.434 4.784 4.350 -0.000 0.000 0.269 116 T C 0.082 174.786 174.700 0.007 0.000 1.017 116 T CA 0.389 62.500 62.100 0.018 0.000 0.899 116 T CB -1.344 67.520 68.868 -0.007 0.000 1.077 116 T HN 1.591 nan 8.240 nan 0.000 0.552 117 V N -3.394 116.537 119.914 0.027 0.000 3.114 117 V HA 0.767 4.887 4.120 -0.000 0.000 0.308 117 V C -3.330 172.787 176.094 0.038 0.000 1.168 117 V CA -3.269 59.037 62.300 0.010 0.000 1.015 117 V CB 1.634 33.462 31.823 0.009 0.000 1.050 117 V HN -0.170 nan 8.190 nan 0.000 0.433 118 P HA 0.267 nan 4.420 nan 0.000 0.266 118 P C -0.725 176.692 177.300 0.196 0.000 1.195 118 P CA 0.158 63.274 63.100 0.027 0.000 0.768 118 P CB 0.672 32.384 31.700 0.021 0.000 0.838 119 V N 5.089 125.263 119.914 0.434 0.000 2.459 119 V HA 0.406 4.526 4.120 -0.000 0.000 0.295 119 V C 0.278 176.525 176.094 0.256 0.000 1.029 119 V CA -0.360 62.108 62.300 0.280 0.000 0.874 119 V CB 1.397 33.347 31.823 0.212 0.000 0.985 119 V HN 0.361 nan 8.190 nan 0.000 0.438 120 I N 3.871 124.545 120.570 0.174 0.000 2.418 120 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 120 I C -0.011 176.186 176.117 0.132 0.000 1.008 120 I CA -0.512 60.907 61.300 0.200 0.000 1.104 120 I CB 1.814 39.914 38.000 0.166 0.000 1.264 120 I HN 0.532 nan 8.210 nan 0.000 0.438 121 N N 5.044 123.820 118.700 0.126 0.000 2.406 121 N HA 0.163 4.903 4.740 -0.000 0.000 0.265 121 N C 0.771 176.353 175.510 0.120 0.000 1.203 121 N CA 0.198 53.278 53.050 0.050 0.000 0.945 121 N CB 1.417 39.892 38.487 -0.019 0.000 1.165 121 N HN 0.756 nan 8.380 nan 0.000 0.485 122 A N 4.160 127.012 122.820 0.053 0.000 2.066 122 A HA 0.177 4.497 4.320 -0.000 0.000 0.218 122 A C 0.675 178.359 177.584 0.168 0.000 1.157 122 A CA 0.538 52.672 52.037 0.163 0.000 0.670 122 A CB -0.156 18.838 19.000 -0.010 0.000 0.804 122 A HN 0.726 nan 8.150 nan 0.000 0.453 123 L N -0.813 120.397 121.223 -0.021 0.000 5.111 123 L HA 0.197 4.537 4.340 -0.000 0.000 0.247 123 L C -0.805 175.936 176.870 -0.216 0.000 1.105 123 L CA 0.072 54.764 54.840 -0.246 0.000 0.992 123 L CB 0.423 42.245 42.059 -0.395 0.000 1.726 123 L HN 0.337 nan 8.230 nan 0.000 0.430 124 S N 1.507 117.105 115.700 -0.169 0.000 2.745 124 S HA 0.575 5.045 4.470 -0.000 0.000 0.306 124 S C 0.210 174.741 174.600 -0.115 0.000 1.137 124 S CA -0.392 57.712 58.200 -0.160 0.000 0.900 124 S CB 1.891 65.027 63.200 -0.107 0.000 1.176 124 S HN 0.644 nan 8.310 nan 0.000 0.520 125 D N 0.938 121.296 120.400 -0.071 0.000 2.117 125 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 125 D C 1.782 177.991 176.300 -0.152 0.000 0.987 125 D CA 1.592 55.559 54.000 -0.055 0.000 0.829 125 D CB -0.047 40.752 40.800 -0.001 0.000 0.961 125 D HN 0.701 nan 8.370 nan 0.000 0.460 126 E N -0.779 119.287 120.200 -0.224 0.000 2.140 126 E HA 0.024 4.373 4.350 -0.000 0.000 0.191 126 E C 0.324 176.493 176.600 -0.720 0.000 0.973 126 E CA 0.495 56.586 56.400 -0.516 0.000 0.829 126 E CB 0.213 29.442 29.700 -0.785 0.000 0.781 126 E HN 0.239 nan 8.360 nan 0.000 0.466 127 F N -0.469 119.485 119.950 0.008 0.000 2.603 127 F HA 0.387 4.914 4.527 -0.000 0.000 0.317 127 F C 0.264 176.080 175.800 0.028 0.000 1.066 127 F CA -1.032 56.977 58.000 0.014 0.000 0.941 127 F CB 1.421 40.404 39.000 -0.028 0.000 1.291 127 F HN -0.110 nan 8.300 nan 0.000 0.472 128 H N 2.818 121.985 119.070 0.161 0.000 2.511 128 H HA 0.345 4.901 4.556 -0.000 0.000 0.228 128 H C -2.302 173.086 175.328 0.100 0.000 1.424 128 H CA -2.886 53.221 56.048 0.098 0.000 1.321 128 H CB 0.720 30.517 29.762 0.057 0.000 1.720 128 H HN 0.158 nan 8.280 nan 0.000 0.512 129 P HA -0.071 nan 4.420 nan 0.000 0.223 129 P C 1.294 178.770 177.300 0.294 0.000 1.151 129 P CA 0.608 63.783 63.100 0.125 0.000 0.787 129 P CB 0.225 31.756 31.700 -0.281 0.000 0.788 130 C N -0.752 118.761 119.300 0.355 0.000 2.446 130 C HA -0.045 4.415 4.460 -0.000 0.000 0.279 130 C C 2.915 177.927 174.990 0.036 0.000 1.366 130 C CA 0.803 59.986 59.018 0.276 0.000 1.763 130 C CB -1.730 26.218 27.740 0.347 0.000 1.929 130 C HN 0.227 nan 8.230 nan 0.000 0.509 131 Q N 1.160 120.854 119.800 -0.177 0.000 2.083 131 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 131 Q C 2.086 178.001 176.000 -0.143 0.000 0.969 131 Q CA 1.832 57.430 55.803 -0.342 0.000 0.838 131 Q CB -0.370 27.866 28.738 -0.837 0.000 0.900 131 Q HN 0.441 nan 8.270 nan 0.000 0.436 132 V N 0.663 120.533 119.914 -0.073 0.000 2.407 132 V HA -0.257 3.862 4.120 -0.000 0.000 0.248 132 V C 2.313 178.407 176.094 0.000 0.000 1.055 132 V CA 1.588 63.876 62.300 -0.019 0.000 1.049 132 V CB -0.615 31.215 31.823 0.012 0.000 0.662 132 V HN 0.394 nan 8.190 nan 0.000 0.455 133 L N 0.116 121.356 121.223 0.029 0.000 2.013 133 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 133 L C 2.676 179.532 176.870 -0.024 0.000 1.073 133 L CA 1.918 56.757 54.840 -0.001 0.000 0.753 133 L CB -0.738 41.314 42.059 -0.011 0.000 0.890 133 L HN 0.400 nan 8.230 nan 0.000 0.432 134 A N -0.718 122.083 122.820 -0.032 0.000 1.968 134 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 134 A C 1.827 179.398 177.584 -0.022 0.000 1.169 134 A CA 1.639 53.657 52.037 -0.031 0.000 0.638 134 A CB -0.383 18.587 19.000 -0.050 0.000 0.812 134 A HN 0.344 nan 8.150 nan 0.000 0.446 135 D N 0.288 120.670 120.400 -0.029 0.000 2.097 135 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 135 D C 1.897 178.191 176.300 -0.009 0.000 0.989 135 D CA 1.045 55.034 54.000 -0.018 0.000 0.827 135 D CB -0.334 40.455 40.800 -0.019 0.000 0.966 135 D HN 0.445 nan 8.370 nan 0.000 0.456 136 L N 0.379 121.596 121.223 -0.011 0.000 2.083 136 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 136 L C 2.575 179.439 176.870 -0.010 0.000 1.083 136 L CA 1.037 55.871 54.840 -0.011 0.000 0.752 136 L CB -0.408 41.641 42.059 -0.018 0.000 0.899 136 L HN 0.065 nan 8.230 nan 0.000 0.433 137 Q N -0.067 119.727 119.800 -0.009 0.000 2.046 137 Q HA -0.189 4.151 4.340 -0.000 0.000 0.200 137 Q C 2.044 178.048 176.000 0.006 0.000 0.975 137 Q CA 2.262 58.063 55.803 -0.003 0.000 0.836 137 Q CB -0.025 28.718 28.738 0.008 0.000 0.896 137 Q HN 0.431 nan 8.270 nan 0.000 0.428 138 T N 1.141 115.701 114.554 0.009 0.000 2.759 138 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 138 T C 1.763 176.467 174.700 0.007 0.000 1.042 138 T CA 1.505 63.612 62.100 0.012 0.000 1.140 138 T CB -0.204 68.669 68.868 0.007 0.000 0.864 138 T HN 0.276 nan 8.240 nan 0.000 0.455 139 I N 1.415 121.987 120.570 0.005 0.000 2.202 139 I HA -0.114 4.056 4.170 -0.000 0.000 0.242 139 I C 2.933 179.053 176.117 0.005 0.000 1.091 139 I CA 1.023 62.328 61.300 0.007 0.000 1.368 139 I CB -0.519 37.487 38.000 0.009 0.000 1.058 139 I HN 0.179 nan 8.210 nan 0.000 0.410 140 A N 1.257 124.078 122.820 0.001 0.000 1.917 140 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 140 A C 2.248 179.832 177.584 0.001 0.000 1.182 140 A CA 2.252 54.289 52.037 -0.001 0.000 0.633 140 A CB -0.792 18.204 19.000 -0.007 0.000 0.819 140 A HN 0.664 nan 8.150 nan 0.000 0.448 141 E N -1.580 118.621 120.200 0.002 0.000 2.158 141 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 141 E C 1.957 178.560 176.600 0.006 0.000 0.982 141 E CA 0.442 56.844 56.400 0.003 0.000 0.823 141 E CB -0.228 29.474 29.700 0.003 0.000 0.766 141 E HN 0.320 nan 8.360 nan 0.000 0.468 142 R N 0.951 121.456 120.500 0.008 0.000 2.119 142 R HA 0.099 4.439 4.340 -0.000 0.000 0.222 142 R C 1.513 177.818 176.300 0.009 0.000 1.088 142 R CA 0.934 57.039 56.100 0.009 0.000 0.984 142 R CB 0.064 30.369 30.300 0.009 0.000 0.884 142 R HN 0.233 nan 8.270 nan 0.000 0.447 143 K N -1.415 118.990 120.400 0.009 0.000 2.438 143 K HA 0.195 4.515 4.320 -0.000 0.000 0.206 143 K C 0.703 177.308 176.600 0.009 0.000 1.081 143 K CA 0.563 56.856 56.287 0.010 0.000 1.053 143 K CB 1.414 33.922 32.500 0.014 0.000 0.908 143 K HN 0.229 nan 8.250 nan 0.000 0.556 144 G N 1.684 110.488 108.800 0.006 0.000 2.184 144 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 144 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 144 G C 0.147 175.050 174.900 0.005 0.000 0.975 144 G CA 0.439 45.542 45.100 0.005 0.000 0.642 144 G HN 0.601 nan 8.290 nan 0.000 0.536 145 A N -2.592 120.232 122.820 0.006 0.000 2.564 145 A HA 0.884 5.204 4.320 -0.000 0.000 0.291 145 A C -0.027 177.562 177.584 0.007 0.000 1.102 145 A CA 0.320 52.361 52.037 0.007 0.000 0.660 145 A CB 0.581 19.588 19.000 0.011 0.000 1.283 145 A HN 0.971 nan 8.150 nan 0.000 0.430 146 L N -0.698 120.528 121.223 0.005 0.000 2.603 146 L HA 0.403 4.743 4.340 -0.000 0.000 0.189 146 L C 0.994 177.866 176.870 0.004 0.000 1.082 146 L CA 0.551 55.392 54.840 0.002 0.000 0.921 146 L CB -0.513 41.541 42.059 -0.009 0.000 1.694 146 L HN 0.753 nan 8.230 nan 0.000 0.491 147 R N 0.443 120.943 120.500 -0.000 0.000 2.504 147 R HA 0.281 4.621 4.340 -0.000 0.000 0.291 147 R C 1.034 177.350 176.300 0.027 0.000 0.974 147 R CA 1.211 57.310 56.100 -0.001 0.000 1.077 147 R CB -0.334 29.968 30.300 0.002 0.000 0.926 147 R HN 0.561 nan 8.270 nan 0.000 0.407 148 G N 2.590 111.414 108.800 0.041 0.000 2.199 148 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.254 148 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.254 148 G C 0.311 175.314 174.900 0.171 0.000 0.982 148 G CA -0.134 45.052 45.100 0.145 0.000 0.632 148 G HN 0.469 nan 8.290 nan 0.000 0.529 149 L N 0.722 122.006 121.223 0.102 0.000 2.482 149 L HA 0.382 4.722 4.340 -0.000 0.000 0.273 149 L C 1.143 178.093 176.870 0.133 0.000 1.228 149 L CA -0.164 54.732 54.840 0.093 0.000 0.827 149 L CB 0.282 42.375 42.059 0.056 0.000 1.099 149 L HN 0.172 nan 8.230 nan 0.000 0.494 150 R N 3.012 123.575 120.500 0.106 0.000 2.265 150 R HA 0.507 4.847 4.340 -0.000 0.000 0.328 150 R C -0.990 175.364 176.300 0.089 0.000 0.969 150 R CA -0.648 55.520 56.100 0.113 0.000 0.832 150 R CB 1.294 31.641 30.300 0.079 0.000 1.139 150 R HN 0.468 nan 8.270 nan 0.000 0.457 151 L N 1.665 122.939 121.223 0.085 0.000 2.307 151 L HA 0.420 4.760 4.340 -0.000 0.000 0.284 151 L C -0.688 176.217 176.870 0.058 0.000 1.023 151 L CA -0.284 54.600 54.840 0.073 0.000 0.810 151 L CB 1.934 44.028 42.059 0.059 0.000 1.231 151 L HN 0.565 nan 8.230 nan 0.000 0.423 152 S N 3.372 119.111 115.700 0.064 0.000 2.502 152 S HA 0.414 4.884 4.470 -0.000 0.000 0.304 152 S C -1.439 173.109 174.600 -0.086 0.000 1.097 152 S CA -0.326 57.833 58.200 -0.068 0.000 1.045 152 S CB 1.218 64.340 63.200 -0.129 0.000 1.019 152 S HN 0.495 nan 8.310 nan 0.000 0.481 153 Y N 3.350 123.454 120.300 -0.326 0.000 2.360 153 Y HA 0.700 5.250 4.550 -0.000 0.000 0.337 153 Y C -1.637 174.022 175.900 -0.402 0.000 1.039 153 Y CA -0.994 56.981 58.100 -0.208 0.000 1.109 153 Y CB 0.580 38.977 38.460 -0.104 0.000 1.201 153 Y HN 0.549 nan 8.280 nan 0.000 0.458 154 F N 4.332 123.857 119.950 -0.709 0.000 2.520 154 F HA 0.766 5.293 4.527 -0.000 0.000 0.322 154 F C 0.658 176.068 175.800 -0.649 0.000 1.103 154 F CA 0.060 57.820 58.000 -0.400 0.000 0.926 154 F CB 1.963 40.943 39.000 -0.033 0.000 1.154 154 F HN 0.829 nan 8.300 nan 0.000 0.453 155 G N 1.759 110.407 108.800 -0.254 0.000 2.250 155 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.189 155 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.189 155 G C -1.505 173.311 174.900 -0.140 0.000 1.298 155 G CA -0.926 44.044 45.100 -0.215 0.000 1.246 155 G HN 0.603 nan 8.290 nan 0.000 0.513 156 D N 1.935 122.228 120.400 -0.179 0.000 2.346 156 D HA 0.435 5.075 4.640 -0.000 0.000 0.260 156 D C 1.591 178.030 176.300 0.233 0.000 1.252 156 D CA 0.909 54.934 54.000 0.041 0.000 0.895 156 D CB 0.685 41.444 40.800 -0.068 0.000 1.097 156 D HN 0.834 nan 8.370 nan 0.000 0.489 157 G N 2.735 111.676 108.800 0.235 0.000 2.744 157 G HA2 0.000 3.960 3.960 -0.000 0.000 0.211 157 G HA3 0.000 3.960 3.960 -0.000 0.000 0.211 157 G C 1.079 176.022 174.900 0.072 0.000 1.143 157 G CA 0.533 45.734 45.100 0.168 0.000 0.788 157 G HN 0.547 nan 8.290 nan 0.000 0.534 158 A N 0.575 123.440 122.820 0.074 0.000 2.308 158 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 158 A C 1.278 178.657 177.584 -0.343 0.000 1.216 158 A CA -0.026 51.982 52.037 -0.049 0.000 0.864 158 A CB -0.220 18.826 19.000 0.078 0.000 0.902 158 A HN 0.451 nan 8.150 nan 0.000 0.499 159 N N 0.776 119.316 118.700 -0.266 0.000 2.379 159 N HA -0.025 4.715 4.740 -0.000 0.000 0.260 159 N C 0.512 175.740 175.510 -0.469 0.000 1.254 159 N CA 0.325 53.211 53.050 -0.273 0.000 0.958 159 N CB 0.128 38.559 38.487 -0.094 0.000 1.208 159 N HN 0.173 nan 8.380 nan 0.000 0.532 160 N N 0.693 119.214 118.700 -0.298 0.000 2.104 160 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 160 N C 1.334 176.760 175.510 -0.139 0.000 1.024 160 N CA 1.581 54.488 53.050 -0.239 0.000 0.853 160 N CB -0.463 37.960 38.487 -0.106 0.000 1.008 160 N HN 0.441 nan 8.380 nan 0.000 0.424 161 M N 0.683 120.202 119.600 -0.135 0.000 2.117 161 M HA 0.109 4.589 4.480 -0.000 0.000 0.262 161 M C 2.241 178.294 176.300 -0.411 0.000 1.065 161 M CA 1.419 56.616 55.300 -0.172 0.000 1.114 161 M CB -1.424 31.103 32.600 -0.122 0.000 1.361 161 M HN 0.381 nan 8.290 nan 0.000 0.408 162 A N -0.509 121.911 122.820 -0.667 0.000 1.908 162 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 162 A C 1.929 179.393 177.584 -0.200 0.000 1.181 162 A CA 1.753 53.361 52.037 -0.714 0.000 0.627 162 A CB -0.954 17.711 19.000 -0.559 0.000 0.818 162 A HN 0.471 nan 8.150 nan 0.000 0.445 163 H N -0.186 118.786 119.070 -0.164 0.000 2.293 163 H HA -0.050 4.506 4.556 -0.000 0.000 0.300 163 H C 2.638 178.017 175.328 0.085 0.000 1.082 163 H CA 1.507 57.545 56.048 -0.017 0.000 1.308 163 H CB -0.842 28.879 29.762 -0.069 0.000 1.375 163 H HN 0.433 nan 8.280 nan 0.000 0.495 164 S N 0.305 116.153 115.700 0.246 0.000 2.370 164 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 164 S C 2.454 177.083 174.600 0.047 0.000 1.033 164 S CA 0.908 59.211 58.200 0.171 0.000 1.011 164 S CB -0.360 62.935 63.200 0.158 0.000 0.852 164 S HN 0.216 nan 8.310 nan 0.000 0.457 165 L N 0.880 122.089 121.223 -0.024 0.000 2.079 165 L HA -0.137 4.202 4.340 -0.000 0.000 0.210 165 L C 2.228 179.087 176.870 -0.019 0.000 1.081 165 L CA 0.929 55.744 54.840 -0.042 0.000 0.752 165 L CB -0.566 41.434 42.059 -0.099 0.000 0.896 165 L HN 0.291 nan 8.230 nan 0.000 0.433 166 L N -0.690 120.528 121.223 -0.008 0.000 1.970 166 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 166 L C 2.482 179.354 176.870 0.003 0.000 1.071 166 L CA 1.508 56.352 54.840 0.007 0.000 0.751 166 L CB -0.447 41.630 42.059 0.029 0.000 0.889 166 L HN 0.220 nan 8.230 nan 0.000 0.432 167 L N -1.011 120.222 121.223 0.016 0.000 2.056 167 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 167 L C 2.571 179.424 176.870 -0.028 0.000 1.078 167 L CA 1.304 56.133 54.840 -0.018 0.000 0.749 167 L CB -0.933 41.096 42.059 -0.050 0.000 0.901 167 L HN 0.327 nan 8.230 nan 0.000 0.433 168 G N -0.707 108.086 108.800 -0.013 0.000 2.396 168 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.214 168 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.214 168 G C 1.574 176.465 174.900 -0.015 0.000 1.166 168 G CA 0.602 45.699 45.100 -0.006 0.000 0.793 168 G HN 0.448 nan 8.290 nan 0.000 0.533 169 G N 1.055 109.846 108.800 -0.016 0.000 2.480 169 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 169 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 169 G C 2.013 176.887 174.900 -0.044 0.000 1.200 169 G CA 2.472 47.558 45.100 -0.024 0.000 0.782 169 G HN 0.812 nan 8.290 nan 0.000 0.554 170 V N -1.168 118.717 119.914 -0.049 0.000 2.490 170 V HA -0.133 3.987 4.120 -0.000 0.000 0.250 170 V C 2.620 178.677 176.094 -0.063 0.000 1.061 170 V CA 2.645 64.903 62.300 -0.071 0.000 1.064 170 V CB -1.412 30.375 31.823 -0.059 0.000 0.670 170 V HN 0.282 nan 8.190 nan 0.000 0.461 171 T N 1.494 116.020 114.554 -0.047 0.000 2.684 171 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 171 T C 2.050 176.722 174.700 -0.046 0.000 1.036 171 T CA 2.166 64.241 62.100 -0.043 0.000 1.148 171 T CB -0.617 68.230 68.868 -0.035 0.000 0.863 171 T HN 0.795 nan 8.240 nan 0.000 0.436 172 A N 0.286 123.078 122.820 -0.045 0.000 2.168 172 A HA 0.431 4.751 4.320 -0.000 0.000 0.215 172 A C 1.887 179.439 177.584 -0.052 0.000 1.152 172 A CA 1.124 53.134 52.037 -0.044 0.000 0.716 172 A CB -0.767 18.212 19.000 -0.035 0.000 0.794 172 A HN 0.886 nan 8.150 nan 0.000 0.465 173 G N -1.289 107.465 108.800 -0.075 0.000 2.140 173 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.211 173 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.211 173 G C -0.058 174.744 174.900 -0.164 0.000 1.013 173 G CA 0.108 45.141 45.100 -0.111 0.000 0.705 173 G HN 0.419 nan 8.290 nan 0.000 0.508 174 I N 0.688 121.172 120.570 -0.143 0.000 2.392 174 I HA 0.335 4.505 4.170 -0.000 0.000 0.295 174 I C 0.459 176.475 176.117 -0.169 0.000 0.985 174 I CA -1.125 60.113 61.300 -0.103 0.000 1.221 174 I CB 1.009 38.991 38.000 -0.029 0.000 1.366 174 I HN 0.106 nan 8.210 nan 0.000 0.467 175 H N 4.728 123.805 119.070 0.011 0.000 2.944 175 H HA 0.233 4.789 4.556 -0.000 0.000 0.278 175 H C -0.576 174.759 175.328 0.013 0.000 1.083 175 H CA -0.094 55.961 56.048 0.012 0.000 1.479 175 H CB 0.525 30.296 29.762 0.014 0.000 1.486 175 H HN 0.175 nan 8.280 nan 0.000 0.493 176 V N 4.752 124.717 119.914 0.084 0.000 2.370 176 V HA 0.195 4.315 4.120 -0.000 0.000 0.279 176 V C 0.299 176.422 176.094 0.049 0.000 1.029 176 V CA -0.561 61.770 62.300 0.051 0.000 0.870 176 V CB 1.419 33.254 31.823 0.020 0.000 0.984 176 V HN 0.788 nan 8.190 nan 0.000 0.451 177 T N 4.737 119.308 114.554 0.029 0.000 2.771 177 T HA 0.493 4.843 4.350 -0.000 0.000 0.281 177 T C -0.232 174.444 174.700 -0.039 0.000 0.982 177 T CA -0.352 61.748 62.100 -0.001 0.000 0.978 177 T CB 1.579 70.439 68.868 -0.013 0.000 0.930 177 T HN 0.312 nan 8.240 nan 0.000 0.447 178 V N 3.119 123.028 119.914 -0.007 0.000 2.370 178 V HA 0.647 4.767 4.120 -0.000 0.000 0.279 178 V C 0.205 176.287 176.094 -0.020 0.000 1.029 178 V CA -0.786 61.526 62.300 0.021 0.000 0.870 178 V CB 1.056 32.918 31.823 0.065 0.000 0.984 178 V HN 1.059 nan 8.190 nan 0.000 0.451 179 A N 4.865 127.616 122.820 -0.115 0.000 2.277 179 A HA 0.903 5.223 4.320 -0.000 0.000 0.318 179 A C -0.002 177.482 177.584 -0.166 0.000 1.339 179 A CA -0.132 51.893 52.037 -0.020 0.000 0.875 179 A CB 0.719 19.705 19.000 -0.023 0.000 1.158 179 A HN 1.269 nan 8.150 nan 0.000 0.514 180 A N 4.279 126.991 122.820 -0.181 0.000 2.520 180 A HA 0.932 5.252 4.320 -0.000 0.000 0.298 180 A C -3.197 174.257 177.584 -0.216 0.000 1.051 180 A CA -1.538 50.242 52.037 -0.428 0.000 0.690 180 A CB 1.613 20.577 19.000 -0.060 0.000 1.281 180 A HN 0.528 nan 8.150 nan 0.000 0.402 181 P HA 0.288 nan 4.420 nan 0.000 0.278 181 P C 0.444 177.818 177.300 0.123 0.000 1.258 181 P CA 0.370 63.527 63.100 0.094 0.000 0.811 181 P CB 0.761 32.488 31.700 0.045 0.000 1.063 182 E N 0.566 120.827 120.200 0.100 0.000 3.566 182 E HA -0.304 4.046 4.350 -0.000 0.000 0.485 182 E C 0.699 177.298 176.600 -0.002 0.000 1.666 182 E CA 2.022 58.448 56.400 0.044 0.000 1.181 182 E CB -2.251 27.463 29.700 0.024 0.000 1.166 182 E HN 0.605 nan 8.360 nan 0.000 0.391 183 G N 0.215 108.955 108.800 -0.100 0.000 4.804 183 G HA2 0.503 4.463 3.960 -0.000 0.000 0.310 183 G HA3 0.503 4.463 3.960 -0.000 0.000 0.310 183 G C -0.615 174.009 174.900 -0.460 0.000 1.389 183 G CA -0.424 44.531 45.100 -0.241 0.000 1.106 183 G HN 0.203 nan 8.290 nan 0.000 0.595 184 F N 0.939 120.873 119.950 -0.027 0.000 2.761 184 F HA 0.415 4.942 4.527 -0.000 0.000 0.367 184 F C 0.630 176.444 175.800 0.023 0.000 1.386 184 F CA -0.674 57.336 58.000 0.017 0.000 1.177 184 F CB 0.493 39.531 39.000 0.063 0.000 1.092 184 F HN -0.005 nan 8.300 nan 0.000 0.517 185 L N 1.412 122.699 121.223 0.108 0.000 2.439 185 L HA 0.370 4.710 4.340 -0.000 0.000 0.261 185 L C -2.031 174.906 176.870 0.111 0.000 1.153 185 L CA -1.961 52.934 54.840 0.091 0.000 0.808 185 L CB 0.356 42.442 42.059 0.045 0.000 1.126 185 L HN -0.059 nan 8.230 nan 0.000 0.460 186 P HA -0.038 nan 4.420 nan 0.000 0.268 186 P C -0.682 176.682 177.300 0.107 0.000 1.205 186 P CA -0.246 62.965 63.100 0.185 0.000 0.771 186 P CB 0.304 32.077 31.700 0.121 0.000 0.858 187 D N 4.586 125.063 120.400 0.128 0.000 2.586 187 D HA -0.085 4.555 4.640 -0.000 0.000 0.234 187 D C -1.379 174.877 176.300 -0.074 0.000 1.132 187 D CA -0.853 53.134 54.000 -0.021 0.000 0.860 187 D CB 0.493 41.227 40.800 -0.109 0.000 1.159 187 D HN 0.152 nan 8.370 nan 0.000 0.490 188 P HA -0.183 nan 4.420 nan 0.000 0.216 188 P C 1.485 178.759 177.300 -0.044 0.000 1.153 188 P CA 1.841 64.921 63.100 -0.033 0.000 0.858 188 P CB 0.037 31.724 31.700 -0.021 0.000 0.789 189 S N -1.423 114.247 115.700 -0.050 0.000 2.402 189 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 189 S C 1.981 176.552 174.600 -0.050 0.000 1.021 189 S CA 1.188 59.364 58.200 -0.040 0.000 0.974 189 S CB -1.693 61.492 63.200 -0.026 0.000 0.800 189 S HN -0.056 nan 8.310 nan 0.000 0.484 190 V N 2.534 122.387 119.914 -0.101 0.000 2.287 190 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 190 V C 2.951 179.000 176.094 -0.074 0.000 1.053 190 V CA 2.245 64.475 62.300 -0.118 0.000 1.027 190 V CB -0.888 30.692 31.823 -0.405 0.000 0.646 190 V HN 0.533 nan 8.190 nan 0.000 0.447 191 R N 0.095 120.552 120.500 -0.071 0.000 2.096 191 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 191 R C 2.288 178.577 176.300 -0.019 0.000 1.127 191 R CA 1.595 57.678 56.100 -0.029 0.000 0.968 191 R CB -0.386 29.905 30.300 -0.015 0.000 0.861 191 R HN 0.501 nan 8.270 nan 0.000 0.440 192 A N 0.707 123.514 122.820 -0.021 0.000 1.877 192 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 192 A C 2.326 179.901 177.584 -0.016 0.000 1.186 192 A CA 1.644 53.672 52.037 -0.015 0.000 0.620 192 A CB -0.688 18.303 19.000 -0.014 0.000 0.822 192 A HN 0.513 nan 8.150 nan 0.000 0.443 193 A N -0.358 122.449 122.820 -0.021 0.000 1.969 193 A HA 0.241 4.561 4.320 -0.000 0.000 0.218 193 A C 2.427 179.996 177.584 -0.025 0.000 1.169 193 A CA 1.814 53.837 52.037 -0.024 0.000 0.635 193 A CB -0.814 18.167 19.000 -0.030 0.000 0.810 193 A HN 0.998 nan 8.150 nan 0.000 0.445 194 A N -0.212 122.595 122.820 -0.021 0.000 1.968 194 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 194 A C 1.891 179.466 177.584 -0.015 0.000 1.169 194 A CA 1.493 53.519 52.037 -0.018 0.000 0.638 194 A CB -0.380 18.614 19.000 -0.010 0.000 0.812 194 A HN 0.619 nan 8.150 nan 0.000 0.446 195 E N -0.732 119.462 120.200 -0.009 0.000 2.107 195 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 195 E C 2.312 178.908 176.600 -0.006 0.000 0.982 195 E CA 0.706 57.103 56.400 -0.004 0.000 0.809 195 E CB -0.100 29.601 29.700 0.002 0.000 0.756 195 E HN 0.515 nan 8.360 nan 0.000 0.459 196 R N 0.656 121.150 120.500 -0.010 0.000 2.070 196 R HA -0.134 4.206 4.340 -0.000 0.000 0.233 196 R C 2.438 178.730 176.300 -0.013 0.000 1.137 196 R CA 1.491 57.585 56.100 -0.010 0.000 0.945 196 R CB -0.062 30.232 30.300 -0.011 0.000 0.845 196 R HN -0.095 nan 8.270 nan 0.000 0.430 197 R N 0.715 121.204 120.500 -0.019 0.000 2.105 197 R HA -0.072 4.268 4.340 -0.000 0.000 0.239 197 R C 1.830 178.114 176.300 -0.027 0.000 1.135 197 R CA 1.851 57.936 56.100 -0.024 0.000 0.967 197 R CB -0.645 29.636 30.300 -0.031 0.000 0.861 197 R HN 0.279 nan 8.270 nan 0.000 0.442 198 A N 0.360 123.163 122.820 -0.029 0.000 2.024 198 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 198 A C 1.908 179.477 177.584 -0.025 0.000 1.164 198 A CA 1.581 53.595 52.037 -0.038 0.000 0.643 198 A CB -0.461 18.520 19.000 -0.032 0.000 0.806 198 A HN 0.597 nan 8.150 nan 0.000 0.451 199 Q N -0.838 118.955 119.800 -0.012 0.000 2.436 199 Q HA -0.099 4.241 4.340 -0.000 0.000 0.209 199 Q C 0.532 176.529 176.000 -0.005 0.000 0.965 199 Q CA 1.012 56.813 55.803 -0.003 0.000 0.910 199 Q CB 0.032 28.770 28.738 0.001 0.000 0.980 199 Q HN 0.556 nan 8.270 nan 0.000 0.491 200 D N -0.915 119.478 120.400 -0.012 0.000 2.389 200 D HA -0.028 4.612 4.640 -0.000 0.000 0.206 200 D C 1.492 177.783 176.300 -0.015 0.000 1.055 200 D CA 0.942 54.936 54.000 -0.010 0.000 0.856 200 D CB 0.598 41.392 40.800 -0.009 0.000 0.957 200 D HN 0.275 nan 8.370 nan 0.000 0.509 201 T N -4.077 110.461 114.554 -0.027 0.000 3.003 201 T HA 0.367 4.717 4.350 -0.000 0.000 0.261 201 T C 1.605 176.277 174.700 -0.046 0.000 1.003 201 T CA 0.588 62.665 62.100 -0.038 0.000 0.917 201 T CB 0.898 69.732 68.868 -0.056 0.000 1.084 201 T HN 0.075 nan 8.240 nan 0.000 0.522 202 G N 1.368 110.148 108.800 -0.033 0.000 2.179 202 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.260 202 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.260 202 G C 0.494 175.349 174.900 -0.074 0.000 0.977 202 G CA 0.061 45.154 45.100 -0.012 0.000 0.641 202 G HN 1.157 nan 8.290 nan 0.000 0.533 203 A N -0.451 122.258 122.820 -0.186 0.000 2.260 203 A HA 0.946 5.266 4.320 -0.000 0.000 0.278 203 A C 0.912 178.401 177.584 -0.158 0.000 1.269 203 A CA 1.060 52.843 52.037 -0.423 0.000 0.824 203 A CB 0.669 19.494 19.000 -0.292 0.000 1.238 203 A HN 2.195 nan 8.150 nan 0.000 0.507 204 S N -3.029 112.626 115.700 -0.075 0.000 2.615 204 S HA 0.613 5.083 4.470 -0.000 0.000 0.269 204 S C -1.456 173.185 174.600 0.068 0.000 1.161 204 S CA -0.545 57.713 58.200 0.097 0.000 0.817 204 S CB 1.074 64.423 63.200 0.247 0.000 1.131 204 S HN 1.149 nan 8.310 nan 0.000 0.467 205 V N 1.555 121.505 119.914 0.060 0.000 2.483 205 V HA 0.718 4.838 4.120 -0.000 0.000 0.297 205 V C -0.748 175.375 176.094 0.048 0.000 1.027 205 V CA -0.304 62.022 62.300 0.043 0.000 0.855 205 V CB 1.612 33.450 31.823 0.024 0.000 0.995 205 V HN 1.077 nan 8.190 nan 0.000 0.424 206 T N 3.860 118.443 114.554 0.048 0.000 2.848 206 T HA 0.678 5.028 4.350 -0.000 0.000 0.285 206 T C -0.649 174.073 174.700 0.037 0.000 0.995 206 T CA -0.578 61.548 62.100 0.043 0.000 0.970 206 T CB 1.939 70.834 68.868 0.046 0.000 0.976 206 T HN 0.307 nan 8.240 nan 0.000 0.441 207 V N 2.630 122.568 119.914 0.039 0.000 2.487 207 V HA 0.816 4.936 4.120 -0.000 0.000 0.298 207 V C 0.109 176.236 176.094 0.054 0.000 1.028 207 V CA -0.486 61.840 62.300 0.044 0.000 0.860 207 V CB 1.717 33.566 31.823 0.044 0.000 0.991 207 V HN 1.037 nan 8.190 nan 0.000 0.427 208 T N 2.774 117.370 114.554 0.070 0.000 2.843 208 T HA 0.688 5.038 4.350 -0.000 0.000 0.302 208 T C 0.302 175.097 174.700 0.159 0.000 1.232 208 T CA 0.433 62.591 62.100 0.096 0.000 1.009 208 T CB 2.089 71.012 68.868 0.092 0.000 1.254 208 T HN 0.763 nan 8.240 nan 0.000 0.504 209 A N 1.282 124.213 122.820 0.186 0.000 2.431 209 A HA 0.369 4.689 4.320 -0.000 0.000 0.239 209 A C 0.293 178.044 177.584 0.279 0.000 1.230 209 A CA 0.003 52.226 52.037 0.310 0.000 0.928 209 A CB 0.007 19.138 19.000 0.218 0.000 1.006 209 A HN 0.641 nan 8.150 nan 0.000 0.520 210 D N 0.521 121.034 120.400 0.188 0.000 2.467 210 D HA 0.564 5.204 4.640 -0.000 0.000 0.220 210 D C 1.062 177.470 176.300 0.180 0.000 1.103 210 D CA 0.358 54.418 54.000 0.101 0.000 0.886 210 D CB 1.235 42.077 40.800 0.071 0.000 1.025 210 D HN 0.100 nan 8.370 nan 0.000 0.514 211 A N 3.802 126.702 122.820 0.132 0.000 2.015 211 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 211 A C 1.491 179.298 177.584 0.372 0.000 1.163 211 A CA 1.161 53.388 52.037 0.318 0.000 0.646 211 A CB -0.439 18.584 19.000 0.038 0.000 0.806 211 A HN 0.618 nan 8.150 nan 0.000 0.448 212 H N -0.103 119.002 119.070 0.058 0.000 2.299 212 H HA 0.107 4.663 4.556 -0.000 0.000 0.302 212 H C 2.492 177.873 175.328 0.087 0.000 1.078 212 H CA 1.305 57.382 56.048 0.049 0.000 1.323 212 H CB -0.613 29.153 29.762 0.007 0.000 1.381 212 H HN 0.460 nan 8.280 nan 0.000 0.498 213 A N 0.719 123.669 122.820 0.217 0.000 1.972 213 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 213 A C 2.491 180.163 177.584 0.146 0.000 1.169 213 A CA 1.687 53.811 52.037 0.144 0.000 0.635 213 A CB -0.915 18.148 19.000 0.105 0.000 0.810 213 A HN 0.455 nan 8.150 nan 0.000 0.446 214 A N -0.677 122.260 122.820 0.194 0.000 2.066 214 A HA 0.343 4.663 4.320 -0.000 0.000 0.218 214 A C 2.274 180.016 177.584 0.264 0.000 1.157 214 A CA 1.534 53.673 52.037 0.171 0.000 0.670 214 A CB -0.556 18.503 19.000 0.099 0.000 0.804 214 A HN 0.929 nan 8.150 nan 0.000 0.453 215 A N -0.278 122.743 122.820 0.334 0.000 2.030 215 A HA 0.556 4.876 4.320 -0.000 0.000 0.215 215 A C 1.468 179.135 177.584 0.138 0.000 1.164 215 A CA 0.690 52.900 52.037 0.288 0.000 0.697 215 A CB -0.708 18.373 19.000 0.136 0.000 0.827 215 A HN 0.980 nan 8.150 nan 0.000 0.457 216 A N -0.214 122.669 122.820 0.106 0.000 2.522 216 A HA 0.432 4.752 4.320 -0.000 0.000 0.256 216 A C 1.579 179.197 177.584 0.056 0.000 1.086 216 A CA 0.527 52.602 52.037 0.063 0.000 0.763 216 A CB -1.064 17.971 19.000 0.060 0.000 1.024 216 A HN 1.963 nan 8.150 nan 0.000 0.502 217 G N 1.278 110.102 108.800 0.040 0.000 2.187 217 G HA2 0.081 4.041 3.960 -0.000 0.000 0.261 217 G HA3 0.081 4.041 3.960 -0.000 0.000 0.261 217 G C 0.627 175.553 174.900 0.044 0.000 1.000 217 G CA 0.676 45.796 45.100 0.033 0.000 0.718 217 G HN 2.147 nan 8.290 nan 0.000 0.519 218 A N -0.569 122.290 122.820 0.065 0.000 2.386 218 A HA 0.563 4.883 4.320 -0.000 0.000 0.248 218 A C 1.145 178.768 177.584 0.065 0.000 1.082 218 A CA 0.697 52.782 52.037 0.079 0.000 0.789 218 A CB 0.406 19.481 19.000 0.126 0.000 1.025 218 A HN 0.208 nan 8.150 nan 0.000 0.490 219 D N -0.379 120.060 120.400 0.065 0.000 2.380 219 D HA 0.169 4.809 4.640 -0.000 0.000 0.212 219 D C -0.274 176.058 176.300 0.053 0.000 1.021 219 D CA 1.044 55.075 54.000 0.052 0.000 0.884 219 D CB 0.619 41.448 40.800 0.048 0.000 1.001 219 D HN 0.216 nan 8.370 nan 0.000 0.506 220 V N 1.900 121.856 119.914 0.071 0.000 2.686 220 V HA 0.292 4.412 4.120 -0.000 0.000 0.306 220 V C -0.964 175.202 176.094 0.120 0.000 1.065 220 V CA -0.795 61.549 62.300 0.074 0.000 0.894 220 V CB 2.721 34.581 31.823 0.062 0.000 1.004 220 V HN -0.118 nan 8.190 nan 0.000 0.424 221 L N 5.197 126.496 121.223 0.127 0.000 2.322 221 L HA 0.771 5.111 4.340 -0.000 0.000 0.281 221 L C -0.304 176.666 176.870 0.167 0.000 1.014 221 L CA -0.202 54.770 54.840 0.220 0.000 0.815 221 L CB 1.891 44.036 42.059 0.143 0.000 1.247 221 L HN 0.470 nan 8.230 nan 0.000 0.421 222 V N 2.025 122.078 119.914 0.232 0.000 2.709 222 V HA 0.805 4.925 4.120 -0.000 0.000 0.308 222 V C -0.204 175.926 176.094 0.061 0.000 1.062 222 V CA -0.492 61.895 62.300 0.145 0.000 0.901 222 V CB 2.192 34.136 31.823 0.202 0.000 1.003 222 V HN 0.796 nan 8.190 nan 0.000 0.425 223 T N 1.883 116.362 114.554 -0.126 0.000 2.864 223 T HA 0.604 4.954 4.350 -0.000 0.000 0.299 223 T C -1.963 172.417 174.700 -0.534 0.000 1.166 223 T CA -0.296 61.587 62.100 -0.362 0.000 1.007 223 T CB 2.098 70.802 68.868 -0.272 0.000 1.219 223 T HN 0.878 nan 8.240 nan 0.000 0.506 224 D N -0.231 119.905 120.400 -0.439 0.000 2.592 224 D HA 0.494 5.134 4.640 -0.000 0.000 0.263 224 D C -0.500 175.619 176.300 -0.303 0.000 1.132 224 D CA -0.107 53.668 54.000 -0.376 0.000 0.996 224 D CB 2.349 43.159 40.800 0.016 0.000 1.442 224 D HN 0.440 nan 8.370 nan 0.000 0.486 225 T N 1.087 115.542 114.554 -0.164 0.000 2.932 225 T HA -0.007 4.343 4.350 -0.000 0.000 0.312 225 T C 0.737 175.371 174.700 -0.111 0.000 1.071 225 T CA 0.055 62.039 62.100 -0.193 0.000 1.128 225 T CB 0.237 69.004 68.868 -0.169 0.000 0.984 225 T HN 0.291 nan 8.240 nan 0.000 0.549 226 W N 2.483 123.684 121.300 -0.164 0.000 2.525 226 W HA 0.097 4.757 4.660 -0.000 0.000 0.259 226 W C 0.841 177.176 176.519 -0.307 0.000 1.253 226 W CA 0.189 57.297 57.345 -0.396 0.000 1.262 226 W CB -0.833 28.398 29.460 -0.382 0.000 1.122 226 W HN 0.449 nan 8.180 nan 0.000 0.607 227 T N -0.483 114.123 114.554 0.086 0.000 3.295 227 T HA 0.202 4.552 4.350 -0.000 0.000 0.331 227 T C 0.029 174.773 174.700 0.073 0.000 1.142 227 T CA -0.628 61.511 62.100 0.064 0.000 1.078 227 T CB 1.755 70.682 68.868 0.099 0.000 1.150 227 T HN -0.274 nan 8.240 nan 0.000 0.465 239 V N -1.967 117.986 119.914 0.065 0.000 3.398 239 V HA 0.226 4.346 4.120 -0.000 0.000 0.298 239 V C 1.761 177.796 176.094 -0.097 0.000 1.496 239 V CA 0.430 62.761 62.300 0.051 0.000 1.044 239 V CB 0.888 32.824 31.823 0.189 0.000 0.880 239 V HN -0.054 nan 8.190 nan 0.000 0.443 240 K N 3.307 123.661 120.400 -0.077 0.000 2.063 240 K HA -0.011 4.309 4.320 -0.000 0.000 0.208 240 K C 0.026 176.515 176.600 -0.185 0.000 1.048 240 K CA 2.707 58.936 56.287 -0.097 0.000 0.928 240 K CB -1.614 30.856 32.500 -0.051 0.000 0.713 240 K HN 0.530 nan 8.250 nan 0.000 0.442 241 P HA -0.061 nan 4.420 nan 0.000 0.237 241 P C 0.300 177.290 177.300 -0.518 0.000 1.178 241 P CA 0.860 63.719 63.100 -0.401 0.000 0.766 241 P CB 0.024 31.425 31.700 -0.499 0.000 0.876 242 F N -0.280 119.400 119.950 -0.449 0.000 2.746 242 F HA 0.266 4.793 4.527 -0.000 0.000 0.297 242 F C 2.415 177.932 175.800 -0.471 0.000 1.113 242 F CA -0.120 57.473 58.000 -0.679 0.000 1.367 242 F CB -0.320 37.586 39.000 -1.823 0.000 1.111 242 F HN -0.241 nan 8.300 nan 0.000 0.590 243 R N 0.518 120.900 120.500 -0.196 0.000 2.096 243 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 243 R C -0.558 175.785 176.300 0.071 0.000 1.127 243 R CA 1.344 57.457 56.100 0.021 0.000 0.968 243 R CB -1.781 28.540 30.300 0.035 0.000 0.861 243 R HN 0.238 nan 8.270 nan 0.000 0.440 244 P HA -0.106 nan 4.420 nan 0.000 0.225 244 P C 0.326 177.480 177.300 -0.243 0.000 1.148 244 P CA 1.101 64.081 63.100 -0.199 0.000 0.779 244 P CB -0.027 31.427 31.700 -0.410 0.000 0.780 245 F N -0.866 119.162 119.950 0.129 0.000 2.645 245 F HA 0.183 4.710 4.527 -0.000 0.000 0.300 245 F C 1.278 177.184 175.800 0.177 0.000 1.115 245 F CA -0.379 57.738 58.000 0.195 0.000 1.355 245 F CB -0.570 38.594 39.000 0.273 0.000 1.026 245 F HN -0.091 nan 8.300 nan 0.000 0.536 246 Q N 1.397 121.367 119.800 0.282 0.000 2.313 246 Q HA 0.177 4.517 4.340 -0.000 0.000 0.266 246 Q C -0.545 175.438 176.000 -0.028 0.000 0.989 246 Q CA -0.647 55.289 55.803 0.222 0.000 0.890 246 Q CB 0.818 29.689 28.738 0.222 0.000 1.200 246 Q HN 0.137 nan 8.270 nan 0.000 0.396 247 L N 5.675 126.843 121.223 -0.092 0.000 2.536 247 L HA 0.132 4.472 4.340 -0.000 0.000 0.282 247 L C -0.612 176.187 176.870 -0.118 0.000 1.147 247 L CA 0.554 55.284 54.840 -0.184 0.000 0.936 247 L CB -0.539 41.420 42.059 -0.167 0.000 1.279 247 L HN 0.677 nan 8.230 nan 0.000 0.461 248 N N -0.174 118.453 118.700 -0.122 0.000 2.577 248 N HA 0.394 5.134 4.740 -0.000 0.000 0.285 248 N C 0.720 176.175 175.510 -0.092 0.000 1.309 248 N CA -0.756 52.244 53.050 -0.084 0.000 0.798 248 N CB 0.548 39.002 38.487 -0.055 0.000 1.463 248 N HN 0.071 nan 8.380 nan 0.000 0.518 249 S N -0.433 115.227 115.700 -0.067 0.000 2.380 249 S HA -0.242 4.228 4.470 -0.000 0.000 0.229 249 S C 1.651 176.206 174.600 -0.075 0.000 1.043 249 S CA 1.608 59.771 58.200 -0.061 0.000 1.038 249 S CB -0.430 62.744 63.200 -0.043 0.000 0.872 249 S HN 0.643 nan 8.310 nan 0.000 0.456 250 R N 0.456 120.907 120.500 -0.083 0.000 2.073 250 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 250 R C 2.311 178.520 176.300 -0.153 0.000 1.134 250 R CA 1.200 57.240 56.100 -0.101 0.000 0.952 250 R CB -0.475 29.771 30.300 -0.091 0.000 0.850 250 R HN 0.323 nan 8.270 nan 0.000 0.433 251 L N 0.672 121.784 121.223 -0.185 0.000 2.046 251 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 251 L C 2.106 178.870 176.870 -0.177 0.000 1.077 251 L CA 1.452 56.148 54.840 -0.240 0.000 0.747 251 L CB -0.517 41.366 42.059 -0.294 0.000 0.896 251 L HN 0.325 nan 8.230 nan 0.000 0.432 252 L N -0.385 120.753 121.223 -0.142 0.000 2.191 252 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 252 L C 2.348 179.178 176.870 -0.066 0.000 1.103 252 L CA 1.855 56.639 54.840 -0.093 0.000 0.769 252 L CB -0.896 41.115 42.059 -0.079 0.000 0.908 252 L HN 0.239 nan 8.230 nan 0.000 0.438 253 A N -0.791 121.985 122.820 -0.074 0.000 2.121 253 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 253 A C 2.092 179.645 177.584 -0.052 0.000 1.154 253 A CA 1.468 53.471 52.037 -0.056 0.000 0.679 253 A CB -0.733 18.233 19.000 -0.056 0.000 0.795 253 A HN 0.528 nan 8.150 nan 0.000 0.458 254 L N -1.031 120.150 121.223 -0.070 0.000 2.509 254 L HA 0.187 4.527 4.340 -0.000 0.000 0.222 254 L C 1.543 178.404 176.870 -0.015 0.000 1.123 254 L CA 0.082 54.892 54.840 -0.050 0.000 0.856 254 L CB -0.381 41.628 42.059 -0.083 0.000 0.985 254 L HN 0.374 nan 8.230 nan 0.000 0.456 255 A N -0.106 122.708 122.820 -0.010 0.000 2.280 255 A HA 0.117 4.437 4.320 -0.000 0.000 0.268 255 A C -0.251 177.340 177.584 0.012 0.000 1.111 255 A CA -0.452 51.595 52.037 0.016 0.000 0.814 255 A CB 0.110 19.123 19.000 0.022 0.000 1.093 255 A HN 0.202 nan 8.150 nan 0.000 0.498 256 D N -0.519 119.893 120.400 0.021 0.000 2.478 256 D HA 0.085 4.725 4.640 -0.000 0.000 0.234 256 D C 1.606 177.911 176.300 0.009 0.000 1.154 256 D CA 1.166 55.176 54.000 0.016 0.000 0.874 256 D CB 0.664 41.476 40.800 0.021 0.000 1.198 256 D HN 0.509 nan 8.370 nan 0.000 0.455 257 S N 1.552 117.255 115.700 0.005 0.000 2.442 257 S HA -0.158 4.312 4.470 -0.000 0.000 0.236 257 S C 0.967 175.569 174.600 0.003 0.000 1.007 257 S CA 0.794 58.995 58.200 0.002 0.000 0.965 257 S CB 0.113 63.314 63.200 0.001 0.000 0.773 257 S HN 0.542 nan 8.310 nan 0.000 0.504 258 D N 1.868 122.272 120.400 0.007 0.000 2.340 258 D HA 0.407 5.047 4.640 -0.000 0.000 0.217 258 D C 0.692 176.998 176.300 0.010 0.000 1.081 258 D CA 0.275 54.280 54.000 0.008 0.000 0.842 258 D CB 0.358 41.164 40.800 0.010 0.000 0.934 258 D HN 0.562 nan 8.370 nan 0.000 0.511 259 A N 1.283 124.110 122.820 0.012 0.000 2.520 259 A HA 0.347 4.667 4.320 -0.000 0.000 0.235 259 A C 0.569 178.159 177.584 0.010 0.000 1.065 259 A CA -0.021 52.026 52.037 0.017 0.000 0.764 259 A CB -0.001 19.013 19.000 0.023 0.000 1.002 259 A HN 0.322 nan 8.150 nan 0.000 0.502 260 I N -0.827 119.751 120.570 0.014 0.000 2.797 260 I HA 0.793 4.963 4.170 -0.000 0.000 0.307 260 I C -0.782 175.337 176.117 0.004 0.000 1.033 260 I CA -1.130 60.172 61.300 0.003 0.000 1.071 260 I CB 2.073 40.074 38.000 0.001 0.000 1.255 260 I HN 0.259 nan 8.210 nan 0.000 0.445 261 V N 4.925 124.828 119.914 -0.018 0.000 2.495 261 V HA 0.518 4.638 4.120 -0.000 0.000 0.298 261 V C -0.056 176.015 176.094 -0.037 0.000 1.031 261 V CA -0.514 61.773 62.300 -0.023 0.000 0.871 261 V CB 1.587 33.382 31.823 -0.047 0.000 0.988 261 V HN 0.530 nan 8.190 nan 0.000 0.432 262 L N 4.364 125.580 121.223 -0.011 0.000 2.362 262 L HA 0.702 5.042 4.340 -0.000 0.000 0.271 262 L C -0.907 175.970 176.870 0.012 0.000 1.002 262 L CA -0.668 54.163 54.840 -0.014 0.000 0.818 262 L CB 2.084 44.146 42.059 0.005 0.000 1.298 262 L HN 0.635 nan 8.230 nan 0.000 0.420 263 H N 1.306 120.309 119.070 -0.113 0.000 3.083 263 H HA 0.133 4.689 4.556 -0.000 0.000 0.339 263 H C 0.261 175.524 175.328 -0.108 0.000 1.020 263 H CA -0.985 54.996 56.048 -0.111 0.000 1.360 263 H CB 2.055 31.712 29.762 -0.175 0.000 1.811 263 H HN 0.883 nan 8.280 nan 0.000 0.493 264 C N 3.920 123.341 119.300 0.201 0.000 2.448 264 C HA 0.316 4.776 4.460 -0.000 0.000 0.280 264 C C 0.938 176.010 174.990 0.135 0.000 1.398 264 C CA -0.132 58.953 59.018 0.111 0.000 1.774 264 C CB -1.417 26.359 27.740 0.061 0.000 1.888 264 C HN 0.736 nan 8.230 nan 0.000 0.519 265 L N -1.314 120.058 121.223 0.248 0.000 0.585 265 L HA -0.065 4.275 4.340 -0.000 0.000 0.356 265 L C -2.475 174.411 176.870 0.026 0.000 1.004 265 L CA -0.044 54.786 54.840 -0.016 0.000 1.223 265 L CB -1.166 40.851 42.059 -0.070 0.000 0.012 265 L HN 0.118 nan 8.230 nan 0.000 0.091 266 P HA 0.432 nan 4.420 nan 0.000 0.284 266 P C -0.845 176.232 177.300 -0.370 0.000 1.253 266 P CA -0.362 62.634 63.100 -0.173 0.000 0.800 266 P CB 1.386 33.013 31.700 -0.121 0.000 0.961 267 A N 2.524 125.051 122.820 -0.489 0.000 2.327 267 A HA 0.336 4.656 4.320 -0.000 0.000 0.283 267 A C -0.457 176.933 177.584 -0.323 0.000 1.127 267 A CA -0.498 51.179 52.037 -0.599 0.000 0.810 267 A CB -0.198 18.406 19.000 -0.659 0.000 1.066 267 A HN 0.657 nan 8.150 nan 0.000 0.492 268 H N 1.818 120.777 119.070 -0.185 0.000 2.680 268 H HA 0.233 4.789 4.556 -0.000 0.000 0.260 268 H C -0.233 174.999 175.328 -0.161 0.000 1.328 268 H CA -0.576 55.382 56.048 -0.151 0.000 1.269 268 H CB 0.380 30.048 29.762 -0.156 0.000 1.446 268 H HN 0.635 nan 8.280 nan 0.000 0.527 269 R N 1.368 121.861 120.500 -0.012 0.000 2.502 269 R HA 0.103 4.443 4.340 -0.000 0.000 0.292 269 R C 0.989 177.267 176.300 -0.036 0.000 0.998 269 R CA 1.096 57.170 56.100 -0.044 0.000 1.056 269 R CB 0.380 30.665 30.300 -0.026 0.000 0.939 269 R HN 1.019 nan 8.270 nan 0.000 0.411 270 G N 2.100 110.868 108.800 -0.053 0.000 2.259 270 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 270 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 270 G C 0.286 175.160 174.900 -0.042 0.000 1.001 270 G CA 0.182 45.263 45.100 -0.032 0.000 0.627 270 G HN 0.591 nan 8.290 nan 0.000 0.501 271 D N 0.704 121.023 120.400 -0.135 0.000 2.541 271 D HA 0.098 4.738 4.640 -0.000 0.000 0.261 271 D C 2.297 178.234 176.300 -0.605 0.000 1.415 271 D CA 0.770 54.584 54.000 -0.310 0.000 1.059 271 D CB -0.557 39.989 40.800 -0.423 0.000 0.971 271 D HN 0.392 nan 8.370 nan 0.000 0.308 272 E N 1.199 120.782 120.200 -1.029 0.000 2.347 272 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 272 E C 0.749 177.199 176.600 -0.250 0.000 1.008 272 E CA 0.467 56.391 56.400 -0.794 0.000 0.852 272 E CB 0.470 29.570 29.700 -1.002 0.000 0.783 272 E HN 0.352 nan 8.360 nan 0.000 0.505 273 I N 1.283 121.742 120.570 -0.186 0.000 2.722 273 I HA 0.143 4.313 4.170 -0.000 0.000 0.292 273 I C -0.693 175.376 176.117 -0.081 0.000 1.267 273 I CA -0.569 60.675 61.300 -0.094 0.000 1.036 273 I CB 2.195 40.173 38.000 -0.037 0.000 1.281 273 I HN 0.003 nan 8.210 nan 0.000 0.423 274 T N 1.230 115.748 114.554 -0.060 0.000 2.902 274 T HA 0.282 4.632 4.350 -0.000 0.000 0.280 274 T C 0.686 175.361 174.700 -0.041 0.000 0.992 274 T CA -0.585 61.489 62.100 -0.044 0.000 1.015 274 T CB 1.312 70.161 68.868 -0.032 0.000 1.044 274 T HN 0.557 nan 8.240 nan 0.000 0.520 275 D N 0.928 121.312 120.400 -0.026 0.000 2.178 275 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 275 D C 2.286 178.579 176.300 -0.012 0.000 0.980 275 D CA 1.433 55.425 54.000 -0.014 0.000 0.842 275 D CB -0.338 40.461 40.800 -0.002 0.000 0.948 275 D HN 0.752 nan 8.370 nan 0.000 0.472 276 A N 0.882 123.692 122.820 -0.016 0.000 1.933 276 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 276 A C 2.529 180.098 177.584 -0.025 0.000 1.175 276 A CA 1.068 53.096 52.037 -0.016 0.000 0.628 276 A CB -0.552 18.437 19.000 -0.018 0.000 0.814 276 A HN 0.140 nan 8.150 nan 0.000 0.444 277 V N -0.961 118.929 119.914 -0.039 0.000 2.535 277 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 277 V C 2.502 178.557 176.094 -0.066 0.000 1.045 277 V CA 1.925 64.194 62.300 -0.052 0.000 1.058 277 V CB -0.394 31.390 31.823 -0.065 0.000 0.689 277 V HN 0.685 nan 8.190 nan 0.000 0.461 278 M N 0.116 119.672 119.600 -0.073 0.000 2.132 278 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 278 M C 1.333 177.591 176.300 -0.070 0.000 1.065 278 M CA 1.859 57.090 55.300 -0.115 0.000 1.122 278 M CB -0.153 32.377 32.600 -0.118 0.000 1.365 278 M HN 0.227 nan 8.290 nan 0.000 0.411 279 D N 0.470 120.872 120.400 0.003 0.000 2.339 279 D HA 0.175 4.815 4.640 -0.000 0.000 0.217 279 D C 0.801 177.127 176.300 0.044 0.000 1.050 279 D CA 0.400 54.441 54.000 0.068 0.000 0.856 279 D CB -0.175 40.670 40.800 0.075 0.000 0.922 279 D HN 0.435 nan 8.370 nan 0.000 0.518 280 G N 1.384 110.187 108.800 0.006 0.000 2.588 280 G HA2 0.250 4.210 3.960 -0.000 0.000 0.281 280 G HA3 0.250 4.210 3.960 -0.000 0.000 0.281 280 G C -1.354 173.549 174.900 0.005 0.000 1.236 280 G CA -0.827 44.275 45.100 0.003 0.000 0.969 280 G HN -0.094 nan 8.290 nan 0.000 0.504 281 P HA -0.002 nan 4.420 nan 0.000 0.230 281 P C 1.182 178.481 177.300 -0.002 0.000 1.158 281 P CA 1.186 64.291 63.100 0.008 0.000 0.769 281 P CB 0.313 32.017 31.700 0.007 0.000 0.807 282 A N -0.579 122.233 122.820 -0.014 0.000 2.238 282 A HA 0.127 4.447 4.320 -0.000 0.000 0.210 282 A C 1.357 178.920 177.584 -0.035 0.000 1.179 282 A CA 0.141 52.166 52.037 -0.020 0.000 0.827 282 A CB -0.445 18.542 19.000 -0.022 0.000 0.856 282 A HN 0.235 nan 8.150 nan 0.000 0.488 283 S N -0.105 115.563 115.700 -0.053 0.000 2.489 283 S HA 0.535 5.005 4.470 -0.000 0.000 0.277 283 S C 0.618 175.149 174.600 -0.115 0.000 1.230 283 S CA 0.089 58.224 58.200 -0.108 0.000 1.053 283 S CB 1.118 64.225 63.200 -0.154 0.000 0.955 283 S HN 0.685 nan 8.310 nan 0.000 0.488 284 A N 4.744 127.488 122.820 -0.127 0.000 2.470 284 A HA 0.319 4.639 4.320 -0.000 0.000 0.251 284 A C 1.589 179.082 177.584 -0.152 0.000 1.245 284 A CA -0.131 51.851 52.037 -0.090 0.000 0.932 284 A CB -0.200 18.775 19.000 -0.041 0.000 1.037 284 A HN 0.709 nan 8.150 nan 0.000 0.522 285 V N -0.958 118.758 119.914 -0.330 0.000 2.317 285 V HA -0.350 3.770 4.120 -0.000 0.000 0.251 285 V C 2.150 178.028 176.094 -0.360 0.000 1.065 285 V CA 2.578 64.600 62.300 -0.464 0.000 1.049 285 V CB -0.886 30.448 31.823 -0.815 0.000 0.651 285 V HN 0.891 nan 8.190 nan 0.000 0.450 286 W N -0.605 120.683 121.300 -0.021 0.000 2.443 286 W HA -0.029 4.631 4.660 -0.000 0.000 0.296 286 W C 2.324 178.831 176.519 -0.019 0.000 1.202 286 W CA 0.331 57.658 57.345 -0.029 0.000 1.312 286 W CB -0.470 28.971 29.460 -0.032 0.000 1.120 286 W HN 0.178 nan 8.180 nan 0.000 0.536 287 D N 0.620 121.127 120.400 0.179 0.000 2.144 287 D HA -0.216 4.424 4.640 -0.000 0.000 0.199 287 D C 1.813 178.157 176.300 0.073 0.000 0.984 287 D CA 1.617 55.686 54.000 0.114 0.000 0.834 287 D CB -0.564 40.285 40.800 0.082 0.000 0.955 287 D HN 0.334 nan 8.370 nan 0.000 0.465 288 E N 0.718 120.937 120.200 0.032 0.000 2.058 288 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 288 E C 1.987 178.592 176.600 0.008 0.000 0.997 288 E CA 1.261 57.664 56.400 0.005 0.000 0.801 288 E CB 0.000 29.682 29.700 -0.030 0.000 0.746 288 E HN 0.157 nan 8.360 nan 0.000 0.450 289 A N 1.427 124.267 122.820 0.033 0.000 1.865 289 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 289 A C 2.126 179.714 177.584 0.005 0.000 1.191 289 A CA 1.883 53.943 52.037 0.039 0.000 0.623 289 A CB -0.819 18.248 19.000 0.111 0.000 0.826 289 A HN 0.550 nan 8.150 nan 0.000 0.444 290 E N -0.014 120.203 120.200 0.029 0.000 2.097 290 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 290 E C 1.415 177.942 176.600 -0.122 0.000 1.000 290 E CA 1.574 57.957 56.400 -0.028 0.000 0.804 290 E CB -0.244 29.488 29.700 0.054 0.000 0.740 290 E HN 0.539 nan 8.360 nan 0.000 0.454 291 N N 0.547 119.237 118.700 -0.016 0.000 2.519 291 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 291 N C 1.491 176.949 175.510 -0.086 0.000 1.062 291 N CA 0.454 53.508 53.050 0.007 0.000 0.910 291 N CB -0.205 38.322 38.487 0.065 0.000 0.958 291 N HN 0.172 nan 8.380 nan 0.000 0.445 292 R N 0.641 121.073 120.500 -0.114 0.000 2.103 292 R HA -0.114 4.226 4.340 -0.000 0.000 0.242 292 R C 2.016 178.178 176.300 -0.229 0.000 1.142 292 R CA 0.639 56.652 56.100 -0.145 0.000 0.960 292 R CB -1.030 29.204 30.300 -0.110 0.000 0.858 292 R HN 0.279 nan 8.270 nan 0.000 0.439 293 L N 0.651 121.698 121.223 -0.293 0.000 2.056 293 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 293 L C 2.232 178.936 176.870 -0.277 0.000 1.078 293 L CA 1.869 56.506 54.840 -0.337 0.000 0.749 293 L CB -0.506 41.312 42.059 -0.402 0.000 0.901 293 L HN 0.178 nan 8.230 nan 0.000 0.433 294 H N -0.463 118.575 119.070 -0.053 0.000 2.372 294 H HA 0.148 4.704 4.556 -0.000 0.000 0.301 294 H C 2.185 177.480 175.328 -0.055 0.000 1.065 294 H CA 1.112 57.136 56.048 -0.040 0.000 1.364 294 H CB -0.658 29.089 29.762 -0.025 0.000 1.406 294 H HN 0.498 nan 8.280 nan 0.000 0.521 295 A N 1.492 124.325 122.820 0.022 0.000 1.858 295 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 295 A C 2.380 179.920 177.584 -0.072 0.000 1.190 295 A CA 1.690 53.707 52.037 -0.033 0.000 0.617 295 A CB -0.631 18.339 19.000 -0.050 0.000 0.827 295 A HN 0.413 nan 8.150 nan 0.000 0.443 296 Q N -0.402 119.316 119.800 -0.136 0.000 2.181 296 Q HA -0.170 4.170 4.340 -0.000 0.000 0.205 296 Q C 2.110 178.092 176.000 -0.030 0.000 0.980 296 Q CA 1.559 57.266 55.803 -0.160 0.000 0.862 296 Q CB -0.183 28.179 28.738 -0.626 0.000 0.905 296 Q HN 0.590 nan 8.270 nan 0.000 0.429 297 K N 0.348 120.732 120.400 -0.027 0.000 2.009 297 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 297 K C 2.157 178.790 176.600 0.056 0.000 1.049 297 K CA 1.248 57.560 56.287 0.041 0.000 0.929 297 K CB -0.208 32.327 32.500 0.059 0.000 0.714 297 K HN 0.182 nan 8.250 nan 0.000 0.440 298 A N 1.454 124.295 122.820 0.035 0.000 1.877 298 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 298 A C 2.105 179.713 177.584 0.040 0.000 1.186 298 A CA 1.240 53.299 52.037 0.037 0.000 0.620 298 A CB -0.636 18.365 19.000 0.002 0.000 0.822 298 A HN 0.287 nan 8.150 nan 0.000 0.443 299 L N -0.264 120.943 121.223 -0.027 0.000 2.013 299 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 299 L C 2.375 179.291 176.870 0.077 0.000 1.073 299 L CA 1.955 56.752 54.840 -0.072 0.000 0.753 299 L CB -0.441 41.526 42.059 -0.153 0.000 0.890 299 L HN 0.430 nan 8.230 nan 0.000 0.432 300 L N -1.858 119.432 121.223 0.112 0.000 1.994 300 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 300 L C 2.424 179.365 176.870 0.118 0.000 1.071 300 L CA 1.388 56.307 54.840 0.132 0.000 0.745 300 L CB -0.541 41.604 42.059 0.144 0.000 0.892 300 L HN 0.142 nan 8.230 nan 0.000 0.431 301 V N -1.085 118.897 119.914 0.114 0.000 2.252 301 V HA -0.356 3.764 4.120 -0.000 0.000 0.249 301 V C 2.060 178.220 176.094 0.110 0.000 1.056 301 V CA 2.380 64.736 62.300 0.094 0.000 1.022 301 V CB -0.753 31.124 31.823 0.091 0.000 0.641 301 V HN 0.625 nan 8.190 nan 0.000 0.445 302 W N 0.176 121.458 121.300 -0.030 0.000 2.338 302 W HA -0.199 4.461 4.660 -0.000 0.000 0.304 302 W C 2.272 178.767 176.519 -0.039 0.000 1.212 302 W CA 1.887 59.208 57.345 -0.040 0.000 1.264 302 W CB -0.206 29.216 29.460 -0.063 0.000 1.142 302 W HN 0.146 nan 8.180 nan 0.000 0.512 303 L N -0.407 120.975 121.223 0.265 0.000 2.027 303 L HA -0.225 4.115 4.340 -0.000 0.000 0.206 303 L C 2.474 179.332 176.870 -0.021 0.000 1.074 303 L CA 1.141 56.070 54.840 0.148 0.000 0.745 303 L CB -1.086 41.077 42.059 0.173 0.000 0.898 303 L HN 0.035 nan 8.230 nan 0.000 0.433 304 L N 0.092 121.313 121.223 -0.002 0.000 2.017 304 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 304 L C 2.618 179.437 176.870 -0.086 0.000 1.073 304 L CA 1.676 56.497 54.840 -0.032 0.000 0.745 304 L CB -0.636 41.423 42.059 -0.001 0.000 0.894 304 L HN 0.403 nan 8.230 nan 0.000 0.432 305 E N -0.040 120.088 120.200 -0.121 0.000 2.409 305 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 305 E C 1.927 178.386 176.600 -0.235 0.000 1.024 305 E CA 0.789 57.091 56.400 -0.163 0.000 0.861 305 E CB -0.134 29.471 29.700 -0.158 0.000 0.788 305 E HN 0.414 nan 8.360 nan 0.000 0.521 306 R N 0.200 120.522 120.500 -0.296 0.000 2.362 306 R HA 0.241 4.581 4.340 -0.000 0.000 0.227 306 R C -0.042 176.141 176.300 -0.194 0.000 0.905 306 R CA 0.029 55.937 56.100 -0.321 0.000 1.067 306 R CB 0.798 30.775 30.300 -0.539 0.000 1.078 306 R HN -0.025 nan 8.270 nan 0.000 0.516 307 S N 0.000 115.613 115.700 -0.144 0.000 2.498 307 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 307 S CA 0.000 58.135 58.200 -0.109 0.000 1.107 307 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 307 S HN 0.000 nan 8.310 nan 0.000 0.517