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 3eh0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASIRLADLA QQLDAELHGD GDIVITGVAS MQSAQTGHIT FMVNPKYREH DATA SEQUENCE LGLCQASAVV MTQDDLPFAK SAALVVKNPY LTYARMAQIL DTTPQPAQNI DATA SEQUENCE APSAVIDATA KLGNNVSIGA NAVIESGVEL GDNVIIGAGC FVGKNSKIGA DATA SEQUENCE GSRLWANVTI YHEIQIGQNC LIQSGTVVGA DGFGYANDRG NWVKIPQIGR DATA SEQUENCE VIIGDRVEIG ACTTIDRGAL DDTIIGNGVI IDNQCQIAHN VVIGDNTAVA DATA SEQUENCE GGVIMAGSLK IGRYCMIGGA SVINGHMEIC DKVTVTGMGM VMRPITEPGV DATA SEQUENCE YSSGIPLQPN KVWRKTAALV MNIDDMSKRL KSLERKVNQQ D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 A N 0.652 123.479 122.820 0.012 0.000 2.178 2 A HA 0.360 4.678 4.320 -0.004 0.000 0.211 2 A C 0.731 178.327 177.584 0.020 0.000 1.157 2 A CA 1.112 53.159 52.037 0.017 0.000 0.780 2 A CB -0.246 18.765 19.000 0.019 0.000 0.828 2 A HN 0.547 nan 8.150 nan 0.000 0.476 3 S N -0.683 115.027 115.700 0.016 0.000 2.599 3 S HA 0.790 5.258 4.470 -0.004 0.000 0.287 3 S C -0.528 174.081 174.600 0.015 0.000 1.105 3 S CA -0.466 57.745 58.200 0.018 0.000 0.899 3 S CB 1.502 64.712 63.200 0.016 0.000 1.100 3 S HN 0.774 nan 8.310 nan 0.000 0.482 4 I N -1.982 118.599 120.570 0.017 0.000 3.074 4 I HA 0.678 4.846 4.170 -0.004 0.000 0.310 4 I C -0.565 175.562 176.117 0.016 0.000 1.153 4 I CA -1.588 59.721 61.300 0.014 0.000 0.993 4 I CB 1.815 39.823 38.000 0.013 0.000 1.237 4 I HN 0.550 nan 8.210 nan 0.000 0.443 5 R N 1.201 121.709 120.500 0.013 0.000 2.582 5 R HA 0.244 4.582 4.340 -0.004 0.000 0.271 5 R C 0.788 177.098 176.300 0.018 0.000 1.078 5 R CA -0.680 55.428 56.100 0.013 0.000 1.127 5 R CB 0.743 31.049 30.300 0.009 0.000 1.038 5 R HN 0.626 nan 8.270 nan 0.000 0.500 6 L N 2.914 124.149 121.223 0.020 0.000 2.017 6 L HA -0.139 4.199 4.340 -0.004 0.000 0.208 6 L C 2.057 178.939 176.870 0.020 0.000 1.073 6 L CA 2.326 57.182 54.840 0.026 0.000 0.745 6 L CB -0.954 41.123 42.059 0.030 0.000 0.894 6 L HN 0.849 nan 8.230 nan 0.000 0.432 7 A N -0.750 122.078 122.820 0.013 0.000 1.917 7 A HA -0.302 4.016 4.320 -0.004 0.000 0.219 7 A C 2.137 179.724 177.584 0.005 0.000 1.182 7 A CA 2.055 54.095 52.037 0.005 0.000 0.633 7 A CB -1.045 17.956 19.000 0.001 0.000 0.819 7 A HN 0.605 nan 8.150 nan 0.000 0.448 8 D N -0.570 119.834 120.400 0.007 0.000 2.097 8 D HA -0.133 4.505 4.640 -0.004 0.000 0.197 8 D C 1.816 178.121 176.300 0.008 0.000 0.984 8 D CA 1.364 55.367 54.000 0.006 0.000 0.826 8 D CB -0.339 40.465 40.800 0.006 0.000 0.973 8 D HN 0.229 nan 8.370 nan 0.000 0.460 9 L N 1.018 122.249 121.223 0.013 0.000 1.989 9 L HA -0.068 4.270 4.340 -0.004 0.000 0.211 9 L C 2.299 179.179 176.870 0.017 0.000 1.071 9 L CA 2.483 57.333 54.840 0.017 0.000 0.749 9 L CB -1.246 40.829 42.059 0.027 0.000 0.890 9 L HN 0.076 nan 8.230 nan 0.000 0.431 10 A N -1.384 121.449 122.820 0.021 0.000 2.032 10 A HA -0.292 4.026 4.320 -0.004 0.000 0.221 10 A C 2.174 179.766 177.584 0.014 0.000 1.165 10 A CA 2.132 54.183 52.037 0.023 0.000 0.645 10 A CB -0.550 18.462 19.000 0.021 0.000 0.807 10 A HN 0.739 nan 8.150 nan 0.000 0.453 11 Q N -1.306 118.498 119.800 0.007 0.000 2.123 11 Q HA -0.089 4.249 4.340 -0.004 0.000 0.196 11 Q C 2.257 178.258 176.000 0.002 0.000 0.958 11 Q CA 1.186 56.991 55.803 0.003 0.000 0.841 11 Q CB -0.112 28.626 28.738 -0.000 0.000 0.915 11 Q HN 0.771 nan 8.270 nan 0.000 0.455 12 Q N 0.327 120.128 119.800 0.002 0.000 2.167 12 Q HA -0.060 4.278 4.340 -0.004 0.000 0.202 12 Q C 1.812 177.810 176.000 -0.004 0.000 0.970 12 Q CA 0.797 56.599 55.803 -0.002 0.000 0.855 12 Q CB 0.129 28.865 28.738 -0.003 0.000 0.911 12 Q HN 0.360 nan 8.270 nan 0.000 0.438 13 L N 0.320 121.543 121.223 0.001 0.000 2.554 13 L HA -0.047 4.291 4.340 -0.004 0.000 0.226 13 L C -0.219 176.654 176.870 0.005 0.000 1.137 13 L CA 0.089 54.929 54.840 0.000 0.000 0.863 13 L CB 0.130 42.195 42.059 0.011 0.000 0.985 13 L HN 0.182 nan 8.230 nan 0.000 0.451 14 D N -0.888 119.517 120.400 0.008 0.000 3.068 14 D HA -0.136 4.502 4.640 -0.004 0.000 0.218 14 D C 0.215 176.529 176.300 0.024 0.000 1.145 14 D CA 1.058 55.066 54.000 0.012 0.000 0.896 14 D CB -1.038 39.767 40.800 0.009 0.000 1.105 14 D HN 0.399 nan 8.370 nan 0.000 0.423 15 A N -0.118 122.720 122.820 0.030 0.000 2.330 15 A HA 0.594 4.912 4.320 -0.004 0.000 0.329 15 A C 0.288 177.897 177.584 0.042 0.000 1.135 15 A CA -0.521 51.545 52.037 0.049 0.000 0.817 15 A CB 1.396 20.434 19.000 0.064 0.000 1.269 15 A HN -0.076 nan 8.150 nan 0.000 0.469 16 E N 0.758 120.999 120.200 0.067 0.000 2.316 16 E HA 0.183 4.531 4.350 -0.004 0.000 0.275 16 E C -0.698 175.879 176.600 -0.038 0.000 1.029 16 E CA -0.326 56.082 56.400 0.012 0.000 0.871 16 E CB 1.255 31.005 29.700 0.084 0.000 1.022 16 E HN 0.511 nan 8.360 nan 0.000 0.418 17 L N 5.658 126.790 121.223 -0.152 0.000 2.433 17 L HA 0.040 4.378 4.340 -0.004 0.000 0.275 17 L C -0.470 176.203 176.870 -0.328 0.000 1.128 17 L CA 0.377 55.133 54.840 -0.140 0.000 0.875 17 L CB -0.059 41.941 42.059 -0.099 0.000 1.171 17 L HN 0.337 nan 8.230 nan 0.000 0.463 18 H N 5.539 124.626 119.070 0.028 0.000 2.866 18 H HA 0.615 5.169 4.556 -0.004 0.000 0.287 18 H C 0.349 175.692 175.328 0.026 0.000 1.106 18 H CA 0.065 56.128 56.048 0.026 0.000 1.396 18 H CB 1.137 30.917 29.762 0.030 0.000 1.469 18 H HN 0.937 nan 8.280 nan 0.000 0.500 19 G N 2.586 111.441 108.800 0.093 0.000 2.362 19 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.517 19 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.517 19 G C -1.122 173.801 174.900 0.038 0.000 1.256 19 G CA -1.161 43.979 45.100 0.067 0.000 1.027 19 G HN 0.414 nan 8.290 nan 0.000 0.491 20 D N 0.338 120.759 120.400 0.034 0.000 2.629 20 D HA 0.319 4.957 4.640 -0.004 0.000 0.228 20 D C 1.468 177.780 176.300 0.020 0.000 1.127 20 D CA 1.339 55.353 54.000 0.023 0.000 0.855 20 D CB 0.908 41.722 40.800 0.023 0.000 1.180 20 D HN 1.000 nan 8.370 nan 0.000 0.484 21 G N 1.412 110.219 108.800 0.012 0.000 2.887 21 G HA2 -0.044 3.914 3.960 -0.004 0.000 0.211 21 G HA3 -0.044 3.914 3.960 -0.004 0.000 0.211 21 G C 0.060 174.966 174.900 0.010 0.000 1.152 21 G CA -0.125 44.980 45.100 0.009 0.000 0.769 21 G HN 0.315 nan 8.290 nan 0.000 0.541 22 D N 0.359 120.765 120.400 0.010 0.000 2.404 22 D HA 0.421 5.059 4.640 -0.004 0.000 0.267 22 D C -1.232 175.073 176.300 0.010 0.000 1.194 22 D CA -0.270 53.735 54.000 0.009 0.000 0.910 22 D CB 1.889 42.692 40.800 0.006 0.000 1.090 22 D HN 0.090 nan 8.370 nan 0.000 0.511 23 I N 0.602 121.179 120.570 0.012 0.000 2.689 23 I HA 0.317 4.485 4.170 -0.004 0.000 0.299 23 I C -0.878 175.244 176.117 0.008 0.000 1.059 23 I CA -0.989 60.316 61.300 0.009 0.000 1.055 23 I CB 2.212 40.219 38.000 0.013 0.000 1.243 23 I HN -0.074 nan 8.210 nan 0.000 0.425 24 V N 7.759 127.674 119.914 0.000 0.000 2.479 24 V HA 0.165 4.282 4.120 -0.004 0.000 0.281 24 V C 0.335 176.427 176.094 -0.002 0.000 1.031 24 V CA 0.200 62.498 62.300 -0.002 0.000 1.038 24 V CB 0.043 31.860 31.823 -0.011 0.000 0.981 24 V HN 0.394 nan 8.190 nan 0.000 0.478 25 I N 5.808 126.385 120.570 0.011 0.000 2.361 25 I HA 0.139 4.307 4.170 -0.004 0.000 0.282 25 I C 1.655 177.792 176.117 0.033 0.000 1.075 25 I CA -0.177 61.139 61.300 0.026 0.000 1.205 25 I CB 1.268 39.295 38.000 0.044 0.000 1.406 25 I HN 0.818 nan 8.210 nan 0.000 0.481 26 T N 1.824 116.388 114.554 0.017 0.000 2.708 26 T HA 0.096 4.444 4.350 -0.004 0.000 0.266 26 T C 0.932 175.693 174.700 0.101 0.000 1.037 26 T CA 0.873 62.994 62.100 0.036 0.000 1.146 26 T CB 0.129 68.990 68.868 -0.013 0.000 0.865 26 T HN 0.660 nan 8.240 nan 0.000 0.435 27 G N -0.151 108.760 108.800 0.185 0.000 2.430 27 G HA2 0.476 4.434 3.960 -0.004 0.000 0.300 27 G HA3 0.476 4.434 3.960 -0.004 0.000 0.300 27 G C -1.356 173.680 174.900 0.227 0.000 1.330 27 G CA -0.418 44.796 45.100 0.190 0.000 0.813 27 G HN 0.355 nan 8.290 nan 0.000 0.487 28 V N -0.130 119.873 119.914 0.149 0.000 2.953 28 V HA 0.790 4.908 4.120 -0.004 0.000 0.304 28 V C 0.888 176.993 176.094 0.019 0.000 1.073 28 V CA 0.493 62.878 62.300 0.142 0.000 1.064 28 V CB 0.746 32.688 31.823 0.198 0.000 1.047 28 V HN 1.963 nan 8.190 nan 0.000 0.478 29 A N 1.566 124.387 122.820 0.003 0.000 2.564 29 A HA 0.781 5.098 4.320 -0.004 0.000 0.291 29 A C -0.291 177.260 177.584 -0.055 0.000 1.102 29 A CA 0.006 51.962 52.037 -0.135 0.000 0.660 29 A CB 1.149 19.879 19.000 -0.449 0.000 1.283 29 A HN 1.233 nan 8.150 nan 0.000 0.430 30 S N -0.444 115.197 115.700 -0.099 0.000 2.686 30 S HA 0.504 4.971 4.470 -0.004 0.000 0.270 30 S C 1.158 175.677 174.600 -0.135 0.000 1.194 30 S CA 0.139 58.257 58.200 -0.137 0.000 0.990 30 S CB 0.397 63.520 63.200 -0.129 0.000 1.029 30 S HN 0.632 nan 8.310 nan 0.000 0.560 31 M N 0.081 119.575 119.600 -0.177 0.000 2.123 31 M HA -0.072 4.406 4.480 -0.004 0.000 0.263 31 M C 2.473 178.710 176.300 -0.105 0.000 1.069 31 M CA 1.625 56.846 55.300 -0.131 0.000 1.133 31 M CB -0.701 31.807 32.600 -0.153 0.000 1.356 31 M HN 0.846 nan 8.290 nan 0.000 0.415 32 Q N 0.806 120.526 119.800 -0.133 0.000 2.297 32 Q HA -0.136 4.202 4.340 -0.004 0.000 0.208 32 Q C 1.321 177.277 176.000 -0.073 0.000 0.981 32 Q CA 1.941 57.674 55.803 -0.117 0.000 0.876 32 Q CB 0.009 28.665 28.738 -0.137 0.000 0.921 32 Q HN 0.553 nan 8.270 nan 0.000 0.446 33 S N -2.817 112.845 115.700 -0.064 0.000 2.893 33 S HA 0.592 5.060 4.470 -0.004 0.000 0.258 33 S C 0.339 174.935 174.600 -0.006 0.000 1.034 33 S CA -0.242 57.936 58.200 -0.036 0.000 1.167 33 S CB 0.244 63.416 63.200 -0.048 0.000 1.137 33 S HN 0.342 nan 8.310 nan 0.000 0.650 34 A N 1.414 124.234 122.820 -0.001 0.000 2.406 34 A HA 0.689 5.007 4.320 -0.004 0.000 0.243 34 A C 0.218 177.919 177.584 0.194 0.000 1.082 34 A CA 0.053 52.144 52.037 0.090 0.000 0.786 34 A CB 0.353 19.394 19.000 0.069 0.000 1.029 34 A HN 0.575 nan 8.150 nan 0.000 0.495 35 Q N -1.387 118.632 119.800 0.366 0.000 2.831 35 Q HA 0.395 4.733 4.340 -0.004 0.000 0.322 35 Q C -0.889 175.127 176.000 0.027 0.000 0.923 35 Q CA -0.874 55.018 55.803 0.147 0.000 0.767 35 Q CB 1.510 30.311 28.738 0.104 0.000 1.469 35 Q HN 0.718 nan 8.270 nan 0.000 0.496 36 T N 0.466 115.002 114.554 -0.030 0.000 2.905 36 T HA 0.272 4.620 4.350 -0.004 0.000 0.299 36 T C 1.006 175.611 174.700 -0.158 0.000 1.024 36 T CA 1.276 63.343 62.100 -0.056 0.000 1.151 36 T CB 0.066 68.909 68.868 -0.041 0.000 0.987 36 T HN 0.915 nan 8.240 nan 0.000 0.535 37 G N 2.323 111.058 108.800 -0.108 0.000 2.284 37 G HA2 -0.210 3.747 3.960 -0.004 0.000 0.230 37 G HA3 -0.210 3.747 3.960 -0.004 0.000 0.230 37 G C -0.057 174.791 174.900 -0.088 0.000 1.021 37 G CA -0.231 44.786 45.100 -0.138 0.000 0.619 37 G HN 0.872 nan 8.290 nan 0.000 0.510 38 H N 0.181 119.273 119.070 0.037 0.000 2.580 38 H HA 0.626 5.180 4.556 -0.004 0.000 0.322 38 H C 0.135 175.497 175.328 0.057 0.000 1.082 38 H CA -0.229 55.848 56.048 0.047 0.000 1.383 38 H CB 2.007 31.795 29.762 0.043 0.000 1.450 38 H HN 0.373 nan 8.280 nan 0.000 0.505 39 I N 2.792 123.489 120.570 0.212 0.000 2.359 39 I HA 0.253 4.421 4.170 -0.004 0.000 0.294 39 I C -0.067 176.159 176.117 0.182 0.000 0.987 39 I CA 0.033 61.432 61.300 0.165 0.000 1.225 39 I CB 1.158 39.242 38.000 0.141 0.000 1.366 39 I HN 0.550 nan 8.210 nan 0.000 0.466 40 T N 5.878 120.531 114.554 0.166 0.000 2.804 40 T HA 0.697 5.045 4.350 -0.004 0.000 0.272 40 T C -0.807 174.058 174.700 0.274 0.000 0.986 40 T CA -0.511 61.696 62.100 0.178 0.000 0.999 40 T CB 1.075 69.961 68.868 0.031 0.000 1.307 40 T HN 0.489 nan 8.240 nan 0.000 0.586 41 F N -0.452 119.506 119.950 0.012 0.000 2.726 41 F HA 0.813 5.338 4.527 -0.003 0.000 0.324 41 F C -0.916 174.899 175.800 0.026 0.000 1.140 41 F CA -1.420 56.599 58.000 0.031 0.000 0.964 41 F CB 2.064 41.088 39.000 0.040 0.000 1.399 41 F HN 0.562 nan 8.300 nan 0.000 0.491 42 M N 3.206 122.827 119.600 0.034 0.000 2.210 42 M HA 0.296 4.774 4.480 -0.004 0.000 0.235 42 M C -0.721 175.625 176.300 0.077 0.000 0.974 42 M CA -0.643 54.605 55.300 -0.087 0.000 1.043 42 M CB 1.790 34.377 32.600 -0.022 0.000 2.331 42 M HN 0.775 nan 8.290 nan 0.000 0.452 43 V N 0.740 120.724 119.914 0.118 0.000 3.041 43 V HA 0.126 4.244 4.120 -0.004 0.000 0.260 43 V C 1.080 177.172 176.094 -0.003 0.000 1.105 43 V CA 0.477 62.871 62.300 0.157 0.000 1.125 43 V CB -1.016 30.967 31.823 0.266 0.000 0.730 43 V HN 0.775 nan 8.190 nan 0.000 0.479 44 N N 2.424 121.066 118.700 -0.097 0.000 2.453 44 N HA 0.155 4.892 4.740 -0.004 0.000 0.253 44 N C -1.568 173.823 175.510 -0.197 0.000 1.252 44 N CA -0.231 52.661 53.050 -0.264 0.000 0.917 44 N CB 1.163 39.315 38.487 -0.558 0.000 1.117 44 N HN 0.267 nan 8.380 nan 0.000 0.442 45 P HA 0.055 nan 4.420 nan 0.000 0.238 45 P C 0.513 177.705 177.300 -0.181 0.000 1.183 45 P CA 0.992 63.992 63.100 -0.166 0.000 0.813 45 P CB 0.483 32.096 31.700 -0.145 0.000 0.944 46 K N -2.021 118.243 120.400 -0.228 0.000 2.387 46 K HA 0.096 4.414 4.320 -0.004 0.000 0.197 46 K C 1.527 178.150 176.600 0.038 0.000 1.127 46 K CA 0.115 56.322 56.287 -0.133 0.000 0.950 46 K CB -0.730 31.698 32.500 -0.121 0.000 1.017 46 K HN -0.175 nan 8.250 nan 0.000 0.519 47 Y N 3.700 124.003 120.300 0.005 0.000 2.639 47 Y HA -0.106 4.442 4.550 -0.004 0.000 0.289 47 Y C 2.122 178.064 175.900 0.069 0.000 1.155 47 Y CA 0.638 58.788 58.100 0.082 0.000 1.379 47 Y CB -1.035 37.416 38.460 -0.016 0.000 0.967 47 Y HN 0.208 nan 8.280 nan 0.000 0.569 48 R N 0.415 120.973 120.500 0.097 0.000 2.139 48 R HA -0.214 4.124 4.340 -0.004 0.000 0.243 48 R C 1.476 177.778 176.300 0.002 0.000 1.145 48 R CA 1.870 57.972 56.100 0.004 0.000 0.976 48 R CB -0.804 29.401 30.300 -0.159 0.000 0.866 48 R HN 0.370 nan 8.270 nan 0.000 0.449 49 E N 0.833 121.005 120.200 -0.045 0.000 2.058 49 E HA -0.158 4.190 4.350 -0.004 0.000 0.194 49 E C 1.453 177.929 176.600 -0.206 0.000 0.997 49 E CA 1.221 57.520 56.400 -0.169 0.000 0.801 49 E CB -0.196 29.294 29.700 -0.349 0.000 0.746 49 E HN 0.635 nan 8.360 nan 0.000 0.450 50 H N 0.165 119.249 119.070 0.024 0.000 2.547 50 H HA 0.092 4.646 4.556 -0.003 0.000 0.274 50 H C 1.851 177.178 175.328 -0.002 0.000 1.024 50 H CA 0.169 56.214 56.048 -0.004 0.000 1.155 50 H CB 0.133 29.866 29.762 -0.048 0.000 1.344 50 H HN 0.167 nan 8.280 nan 0.000 0.598 51 L N 0.194 121.469 121.223 0.088 0.000 2.131 51 L HA -0.090 4.248 4.340 -0.004 0.000 0.210 51 L C 2.577 179.478 176.870 0.052 0.000 1.092 51 L CA 1.080 55.961 54.840 0.069 0.000 0.759 51 L CB -0.223 41.882 42.059 0.075 0.000 0.903 51 L HN 0.337 nan 8.230 nan 0.000 0.435 52 G N -0.739 108.086 108.800 0.042 0.000 2.534 52 G HA2 -0.076 3.882 3.960 -0.004 0.000 0.217 52 G HA3 -0.076 3.882 3.960 -0.004 0.000 0.217 52 G C 1.136 176.054 174.900 0.029 0.000 1.128 52 G CA 0.024 45.144 45.100 0.032 0.000 0.784 52 G HN 0.290 nan 8.290 nan 0.000 0.542 53 L N 0.579 121.823 121.223 0.036 0.000 3.073 53 L HA 0.287 4.625 4.340 -0.004 0.000 0.242 53 L C 1.434 178.318 176.870 0.023 0.000 1.317 53 L CA -0.587 54.271 54.840 0.030 0.000 1.081 53 L CB 0.557 42.640 42.059 0.039 0.000 1.456 53 L HN 0.251 nan 8.230 nan 0.000 0.525 54 C N -0.198 119.116 119.300 0.024 0.000 2.689 54 C HA 0.090 4.548 4.460 -0.004 0.000 0.336 54 C C 1.699 176.706 174.990 0.027 0.000 1.304 54 C CA 0.230 59.260 59.018 0.019 0.000 1.860 54 C CB 0.062 27.815 27.740 0.022 0.000 2.405 54 C HN 0.799 nan 8.230 nan 0.000 0.557 55 Q N -0.717 119.102 119.800 0.031 0.000 2.374 55 Q HA -0.191 4.146 4.340 -0.004 0.000 0.218 55 Q C 0.129 176.156 176.000 0.044 0.000 0.691 55 Q CA 1.230 57.053 55.803 0.033 0.000 1.340 55 Q CB -2.297 26.460 28.738 0.032 0.000 1.498 55 Q HN 0.824 nan 8.270 nan 0.000 0.739 56 A N -0.226 122.626 122.820 0.053 0.000 2.282 56 A HA 0.589 4.907 4.320 -0.004 0.000 0.319 56 A C 1.082 178.702 177.584 0.060 0.000 1.121 56 A CA 0.262 52.342 52.037 0.072 0.000 0.836 56 A CB 0.999 20.052 19.000 0.088 0.000 1.146 56 A HN 0.088 nan 8.150 nan 0.000 0.494 57 S N -0.453 115.284 115.700 0.063 0.000 2.528 57 S HA 0.433 4.901 4.470 -0.004 0.000 0.219 57 S C 0.552 175.189 174.600 0.061 0.000 0.985 57 S CA 0.838 59.068 58.200 0.050 0.000 0.914 57 S CB -0.174 63.047 63.200 0.035 0.000 0.776 57 S HN 1.358 nan 8.310 nan 0.000 0.526 58 A N 0.276 123.143 122.820 0.079 0.000 2.605 58 A HA 0.674 4.992 4.320 -0.004 0.000 0.294 58 A C -1.600 176.045 177.584 0.102 0.000 1.062 58 A CA -0.538 51.550 52.037 0.087 0.000 0.682 58 A CB 1.208 20.260 19.000 0.087 0.000 1.278 58 A HN 0.058 nan 8.150 nan 0.000 0.410 59 V N 1.194 121.172 119.914 0.106 0.000 2.733 59 V HA 0.506 4.624 4.120 -0.004 0.000 0.306 59 V C -0.193 175.982 176.094 0.135 0.000 1.084 59 V CA -0.684 61.687 62.300 0.119 0.000 0.905 59 V CB 1.679 33.557 31.823 0.092 0.000 1.010 59 V HN 0.872 nan 8.190 nan 0.000 0.424 60 V N 4.824 124.845 119.914 0.178 0.000 2.785 60 V HA 0.669 4.787 4.120 -0.004 0.000 0.300 60 V C 0.055 176.249 176.094 0.167 0.000 1.062 60 V CA -0.207 62.198 62.300 0.175 0.000 1.029 60 V CB 1.535 33.478 31.823 0.201 0.000 1.024 60 V HN 0.928 nan 8.190 nan 0.000 0.477 61 M N 2.005 121.686 119.600 0.135 0.000 2.694 61 M HA 0.395 4.873 4.480 -0.004 0.000 0.276 61 M C -0.789 175.562 176.300 0.085 0.000 1.167 61 M CA -0.391 54.973 55.300 0.106 0.000 0.849 61 M CB 2.678 35.328 32.600 0.084 0.000 1.705 61 M HN 0.840 nan 8.290 nan 0.000 0.504 62 T N -1.181 113.414 114.554 0.069 0.000 2.928 62 T HA 0.311 4.659 4.350 -0.004 0.000 0.284 62 T C 0.456 175.178 174.700 0.038 0.000 1.008 62 T CA -0.624 61.508 62.100 0.053 0.000 1.057 62 T CB 1.713 70.609 68.868 0.046 0.000 1.018 62 T HN 0.822 nan 8.240 nan 0.000 0.493 63 Q N -0.136 119.681 119.800 0.028 0.000 2.368 63 Q HA -0.150 4.188 4.340 -0.004 0.000 0.210 63 Q C 1.096 177.114 176.000 0.030 0.000 0.982 63 Q CA 1.328 57.137 55.803 0.010 0.000 0.884 63 Q CB -0.141 28.605 28.738 0.014 0.000 0.933 63 Q HN 0.854 nan 8.270 nan 0.000 0.460 64 D N -0.707 119.721 120.400 0.046 0.000 2.328 64 D HA -0.067 4.571 4.640 -0.004 0.000 0.226 64 D C 0.281 176.651 176.300 0.117 0.000 1.066 64 D CA 0.596 54.637 54.000 0.068 0.000 0.861 64 D CB 0.332 41.154 40.800 0.037 0.000 0.912 64 D HN 0.199 nan 8.370 nan 0.000 0.521 65 D N -0.826 119.651 120.400 0.128 0.000 2.448 65 D HA -0.032 4.606 4.640 -0.004 0.000 0.256 65 D C 1.890 178.341 176.300 0.250 0.000 1.108 65 D CA -0.232 53.894 54.000 0.211 0.000 0.848 65 D CB 0.109 40.966 40.800 0.094 0.000 1.281 65 D HN 0.098 nan 8.370 nan 0.000 0.509 66 L N 2.418 123.699 121.223 0.097 0.000 2.030 66 L HA -0.178 4.159 4.340 -0.004 0.000 0.222 66 L C -0.852 176.012 176.870 -0.010 0.000 1.082 66 L CA 2.455 57.293 54.840 -0.004 0.000 0.785 66 L CB -1.622 40.372 42.059 -0.107 0.000 0.895 66 L HN -0.028 nan 8.230 nan 0.000 0.439 67 P HA -0.219 nan 4.420 nan 0.000 0.216 67 P C 1.488 178.636 177.300 -0.253 0.000 1.157 67 P CA 1.766 64.732 63.100 -0.223 0.000 0.880 67 P CB -0.282 31.150 31.700 -0.447 0.000 0.791 68 F N -0.929 119.010 119.950 -0.018 0.000 2.725 68 F HA 0.200 4.725 4.527 -0.004 0.000 0.303 68 F C 1.262 177.058 175.800 -0.007 0.000 1.167 68 F CA -0.471 57.521 58.000 -0.013 0.000 1.403 68 F CB -0.884 38.109 39.000 -0.012 0.000 1.077 68 F HN -0.192 nan 8.300 nan 0.000 0.537 69 A N 0.895 123.780 122.820 0.109 0.000 2.395 69 A HA 0.223 4.541 4.320 -0.004 0.000 0.286 69 A C 1.333 178.948 177.584 0.052 0.000 1.193 69 A CA -0.419 51.663 52.037 0.076 0.000 0.852 69 A CB 0.333 19.360 19.000 0.044 0.000 1.118 69 A HN 0.120 nan 8.150 nan 0.000 0.524 70 K N 1.231 121.666 120.400 0.059 0.000 2.361 70 K HA 0.054 4.372 4.320 -0.004 0.000 0.196 70 K C 0.798 177.420 176.600 0.038 0.000 1.039 70 K CA 1.198 57.511 56.287 0.044 0.000 1.001 70 K CB -0.036 32.492 32.500 0.046 0.000 0.795 70 K HN 0.853 nan 8.250 nan 0.000 0.495 71 S N -1.045 114.682 115.700 0.045 0.000 2.880 71 S HA 0.655 5.123 4.470 -0.004 0.000 0.308 71 S C -0.688 173.946 174.600 0.055 0.000 1.195 71 S CA -0.733 57.494 58.200 0.045 0.000 0.866 71 S CB 1.079 64.305 63.200 0.044 0.000 1.254 71 S HN 0.076 nan 8.310 nan 0.000 0.571 72 A N 0.183 123.038 122.820 0.057 0.000 2.565 72 A HA 0.581 4.899 4.320 -0.004 0.000 0.237 72 A C 0.481 178.116 177.584 0.085 0.000 1.053 72 A CA 0.470 52.550 52.037 0.071 0.000 0.755 72 A CB -1.056 17.981 19.000 0.062 0.000 0.980 72 A HN 1.834 nan 8.150 nan 0.000 0.506 73 A N 1.546 124.432 122.820 0.109 0.000 2.566 73 A HA 0.761 5.079 4.320 -0.004 0.000 0.292 73 A C -1.303 176.372 177.584 0.152 0.000 1.112 73 A CA -0.593 51.513 52.037 0.115 0.000 0.707 73 A CB 1.051 20.104 19.000 0.088 0.000 1.302 73 A HN 0.863 nan 8.150 nan 0.000 0.409 74 L N 0.534 121.842 121.223 0.141 0.000 2.381 74 L HA 0.575 4.912 4.340 -0.004 0.000 0.274 74 L C -0.523 176.437 176.870 0.149 0.000 0.988 74 L CA -0.443 54.492 54.840 0.158 0.000 0.824 74 L CB 1.865 43.996 42.059 0.119 0.000 1.263 74 L HN 0.418 nan 8.230 nan 0.000 0.410 75 V N 3.997 124.022 119.914 0.185 0.000 2.439 75 V HA 0.780 4.898 4.120 -0.004 0.000 0.282 75 V C 0.004 176.163 176.094 0.109 0.000 1.039 75 V CA -0.491 61.883 62.300 0.125 0.000 0.913 75 V CB 1.716 33.597 31.823 0.097 0.000 0.983 75 V HN 0.602 nan 8.190 nan 0.000 0.460 76 V N 2.573 122.539 119.914 0.087 0.000 3.182 76 V HA 0.589 4.707 4.120 -0.004 0.000 0.308 76 V C 0.564 176.697 176.094 0.065 0.000 1.240 76 V CA -0.807 61.536 62.300 0.073 0.000 1.063 76 V CB 2.060 33.925 31.823 0.070 0.000 1.076 76 V HN 0.550 nan 8.190 nan 0.000 0.446 77 K N 0.013 120.446 120.400 0.055 0.000 2.031 77 K HA 0.177 4.495 4.320 -0.004 0.000 0.205 77 K C -0.003 176.632 176.600 0.058 0.000 1.049 77 K CA 1.424 57.741 56.287 0.050 0.000 0.939 77 K CB -0.038 32.486 32.500 0.040 0.000 0.717 77 K HN 0.719 nan 8.250 nan 0.000 0.438 78 N N 0.050 118.789 118.700 0.065 0.000 2.531 78 N HA 0.168 4.906 4.740 -0.004 0.000 0.268 78 N C -2.347 173.226 175.510 0.103 0.000 1.023 78 N CA -1.564 51.537 53.050 0.086 0.000 0.896 78 N CB 1.816 40.352 38.487 0.082 0.000 1.233 78 N HN -0.203 nan 8.380 nan 0.000 0.512 79 P HA -0.139 nan 4.420 nan 0.000 0.213 79 P C 1.418 178.801 177.300 0.137 0.000 1.170 79 P CA 1.085 64.289 63.100 0.174 0.000 0.893 79 P CB 0.194 32.052 31.700 0.264 0.000 0.784 80 Y N 0.148 120.490 120.300 0.070 0.000 2.132 80 Y HA -0.282 4.266 4.550 -0.003 0.000 0.280 80 Y C 2.123 178.015 175.900 -0.014 0.000 1.193 80 Y CA 1.249 59.363 58.100 0.023 0.000 1.157 80 Y CB -0.858 37.661 38.460 0.098 0.000 0.966 80 Y HN -0.215 nan 8.280 nan 0.000 0.511 81 L N -0.355 120.888 121.223 0.033 0.000 1.994 81 L HA -0.252 4.086 4.340 -0.004 0.000 0.208 81 L C 2.714 179.494 176.870 -0.150 0.000 1.071 81 L CA 2.572 57.369 54.840 -0.071 0.000 0.745 81 L CB -1.394 40.673 42.059 0.013 0.000 0.892 81 L HN 0.394 nan 8.230 nan 0.000 0.431 82 T N -3.749 110.756 114.554 -0.081 0.000 2.995 82 T HA -0.228 4.119 4.350 -0.004 0.000 0.269 82 T C 1.773 176.389 174.700 -0.141 0.000 1.091 82 T CA 1.014 63.065 62.100 -0.081 0.000 1.128 82 T CB -0.737 68.127 68.868 -0.007 0.000 0.891 82 T HN 0.334 nan 8.240 nan 0.000 0.492 83 Y N 2.860 122.933 120.300 -0.377 0.000 2.163 83 Y HA 0.153 4.701 4.550 -0.003 0.000 0.288 83 Y C 2.611 178.240 175.900 -0.453 0.000 1.136 83 Y CA 0.565 58.313 58.100 -0.587 0.000 1.147 83 Y CB -1.126 36.512 38.460 -1.371 0.000 0.987 83 Y HN 0.232 nan 8.280 nan 0.000 0.509 84 A N 1.416 123.641 122.820 -0.992 0.000 1.892 84 A HA -0.240 4.078 4.320 -0.004 0.000 0.218 84 A C 2.380 179.671 177.584 -0.489 0.000 1.188 84 A CA 2.189 53.718 52.037 -0.848 0.000 0.631 84 A CB -0.723 17.943 19.000 -0.556 0.000 0.822 84 A HN 0.583 nan 8.150 nan 0.000 0.447 85 R N -1.379 118.929 120.500 -0.320 0.000 2.092 85 R HA -0.014 4.324 4.340 -0.004 0.000 0.231 85 R C 2.333 178.539 176.300 -0.157 0.000 1.119 85 R CA 1.367 57.354 56.100 -0.188 0.000 0.970 85 R CB -0.400 29.828 30.300 -0.119 0.000 0.864 85 R HN 0.554 nan 8.270 nan 0.000 0.440 86 M N 0.222 119.726 119.600 -0.159 0.000 2.065 86 M HA -0.199 4.279 4.480 -0.004 0.000 0.259 86 M C 2.518 178.766 176.300 -0.088 0.000 1.069 86 M CA 2.095 57.349 55.300 -0.078 0.000 1.110 86 M CB -0.368 32.224 32.600 -0.013 0.000 1.328 86 M HN 0.254 nan 8.290 nan 0.000 0.405 87 A N -0.826 121.884 122.820 -0.184 0.000 1.930 87 A HA -0.218 4.100 4.320 -0.004 0.000 0.217 87 A C 1.920 179.426 177.584 -0.131 0.000 1.175 87 A CA 1.599 53.545 52.037 -0.152 0.000 0.627 87 A CB -0.819 18.004 19.000 -0.294 0.000 0.815 87 A HN 0.604 nan 8.150 nan 0.000 0.443 88 Q N -0.281 119.413 119.800 -0.177 0.000 2.181 88 Q HA -0.161 4.176 4.340 -0.004 0.000 0.205 88 Q C 1.719 177.678 176.000 -0.068 0.000 0.980 88 Q CA 1.888 57.619 55.803 -0.120 0.000 0.862 88 Q CB -0.257 28.402 28.738 -0.132 0.000 0.905 88 Q HN 0.898 nan 8.270 nan 0.000 0.429 89 I N -3.851 116.683 120.570 -0.060 0.000 4.018 89 I HA 0.145 4.313 4.170 -0.004 0.000 0.337 89 I C 0.905 177.015 176.117 -0.011 0.000 1.327 89 I CA 0.101 61.382 61.300 -0.031 0.000 1.100 89 I CB 0.441 38.424 38.000 -0.029 0.000 1.025 89 I HN 0.032 nan 8.210 nan 0.000 0.396 90 L N 1.120 122.339 121.223 -0.007 0.000 2.781 90 L HA 0.224 4.562 4.340 -0.004 0.000 0.245 90 L C 0.035 176.922 176.870 0.028 0.000 1.118 90 L CA -0.347 54.504 54.840 0.018 0.000 0.918 90 L CB 0.049 42.128 42.059 0.035 0.000 1.246 90 L HN 0.327 nan 8.230 nan 0.000 0.526 91 D N -0.238 120.173 120.400 0.018 0.000 2.423 91 D HA -0.065 4.573 4.640 -0.004 0.000 0.238 91 D C 0.822 177.145 176.300 0.038 0.000 1.142 91 D CA 0.109 54.126 54.000 0.030 0.000 0.884 91 D CB 0.926 41.739 40.800 0.021 0.000 1.199 91 D HN 0.043 nan 8.370 nan 0.000 0.438 92 T N -2.276 112.306 114.554 0.047 0.000 3.251 92 T HA 0.129 4.477 4.350 -0.004 0.000 0.259 92 T C 0.283 175.020 174.700 0.061 0.000 0.998 92 T CA -0.705 61.425 62.100 0.050 0.000 0.905 92 T CB -0.897 68.002 68.868 0.051 0.000 1.067 92 T HN 0.323 nan 8.240 nan 0.000 0.569 93 T N 6.026 120.621 114.554 0.069 0.000 2.761 93 T HA 0.257 4.605 4.350 -0.004 0.000 0.287 93 T C -1.849 172.935 174.700 0.139 0.000 0.931 93 T CA -0.852 61.309 62.100 0.102 0.000 1.164 93 T CB 0.368 69.300 68.868 0.108 0.000 0.876 93 T HN 0.418 nan 8.240 nan 0.000 0.534 94 P HA 0.104 nan 4.420 nan 0.000 0.270 94 P C -0.311 177.095 177.300 0.177 0.000 1.223 94 P CA -0.586 62.606 63.100 0.153 0.000 0.785 94 P CB 0.685 32.485 31.700 0.166 0.000 0.923 95 Q N 1.648 121.474 119.800 0.043 0.000 2.327 95 Q HA 0.131 4.469 4.340 -0.004 0.000 0.254 95 Q C -1.470 174.385 176.000 -0.241 0.000 0.952 95 Q CA -1.679 54.061 55.803 -0.104 0.000 0.884 95 Q CB -0.193 28.486 28.738 -0.099 0.000 1.224 95 Q HN 0.322 nan 8.270 nan 0.000 0.422 96 P HA -0.148 nan 4.420 nan 0.000 0.218 96 P C -0.551 176.596 177.300 -0.255 0.000 1.146 96 P CA 1.638 64.271 63.100 -0.778 0.000 0.820 96 P CB 0.403 31.429 31.700 -1.123 0.000 0.778 97 A N -2.131 120.569 122.820 -0.201 0.000 2.581 97 A HA 0.629 4.947 4.320 -0.004 0.000 0.290 97 A C -1.630 175.905 177.584 -0.081 0.000 1.119 97 A CA -0.508 51.469 52.037 -0.100 0.000 0.670 97 A CB 1.132 20.077 19.000 -0.092 0.000 1.280 97 A HN -0.127 nan 8.150 nan 0.000 0.425 98 Q N 1.088 120.858 119.800 -0.050 0.000 2.309 98 Q HA 0.437 4.775 4.340 -0.004 0.000 0.254 98 Q C -1.020 174.961 176.000 -0.031 0.000 0.938 98 Q CA -0.745 55.034 55.803 -0.041 0.000 0.789 98 Q CB 1.673 30.394 28.738 -0.028 0.000 1.313 98 Q HN 0.830 nan 8.270 nan 0.000 0.438 99 N N 0.278 118.957 118.700 -0.035 0.000 6.832 99 N HA -0.209 4.529 4.740 -0.004 0.000 0.417 99 N C -0.960 174.532 175.510 -0.028 0.000 0.938 99 N CA 0.902 53.935 53.050 -0.029 0.000 1.317 99 N CB -0.325 38.150 38.487 -0.021 0.000 0.820 99 N HN 0.566 nan 8.380 nan 0.000 0.305 100 I N 0.808 121.364 120.570 -0.023 0.000 2.336 100 I HA 0.481 4.649 4.170 -0.004 0.000 0.292 100 I C 0.763 176.871 176.117 -0.015 0.000 0.991 100 I CA -0.640 60.647 61.300 -0.021 0.000 1.227 100 I CB 1.267 39.254 38.000 -0.021 0.000 1.366 100 I HN 0.589 nan 8.210 nan 0.000 0.466 101 A N 8.010 130.823 122.820 -0.013 0.000 2.354 101 A HA 0.461 4.779 4.320 -0.004 0.000 0.269 101 A C -1.677 175.904 177.584 -0.004 0.000 1.109 101 A CA -1.242 50.791 52.037 -0.006 0.000 0.800 101 A CB 0.077 19.075 19.000 -0.003 0.000 1.045 101 A HN 0.568 nan 8.150 nan 0.000 0.489 102 P HA -0.144 nan 4.420 nan 0.000 0.219 102 P C 1.272 178.573 177.300 0.002 0.000 1.146 102 P CA 1.943 65.043 63.100 -0.000 0.000 0.808 102 P CB 0.167 31.868 31.700 0.001 0.000 0.779 103 S N -2.116 113.587 115.700 0.004 0.000 2.575 103 S HA 0.355 4.823 4.470 -0.004 0.000 0.215 103 S C 1.031 175.637 174.600 0.009 0.000 0.966 103 S CA -0.275 57.930 58.200 0.008 0.000 0.911 103 S CB -0.613 62.593 63.200 0.011 0.000 0.780 103 S HN 0.106 nan 8.310 nan 0.000 0.514 104 A N 1.686 124.509 122.820 0.005 0.000 2.477 104 A HA 0.537 4.855 4.320 -0.004 0.000 0.246 104 A C 0.001 177.587 177.584 0.004 0.000 1.078 104 A CA -0.315 51.725 52.037 0.004 0.000 0.770 104 A CB 0.202 19.199 19.000 -0.005 0.000 1.011 104 A HN 0.348 nan 8.150 nan 0.000 0.494 105 V N 4.644 124.563 119.914 0.009 0.000 2.333 105 V HA 0.320 4.438 4.120 -0.004 0.000 0.274 105 V C -0.168 175.924 176.094 -0.004 0.000 1.028 105 V CA 0.098 62.403 62.300 0.009 0.000 0.851 105 V CB 0.442 32.279 31.823 0.024 0.000 1.000 105 V HN 0.658 nan 8.190 nan 0.000 0.456 106 I N 3.981 124.545 120.570 -0.010 0.000 2.410 106 I HA 0.343 4.511 4.170 -0.004 0.000 0.286 106 I C 0.162 176.269 176.117 -0.018 0.000 1.009 106 I CA -0.478 60.809 61.300 -0.021 0.000 1.111 106 I CB 1.643 39.629 38.000 -0.023 0.000 1.262 106 I HN 0.520 nan 8.210 nan 0.000 0.443 107 D N 4.625 125.011 120.400 -0.023 0.000 2.443 107 D HA 0.050 4.687 4.640 -0.004 0.000 0.239 107 D C 1.048 177.337 176.300 -0.018 0.000 1.136 107 D CA 0.225 54.214 54.000 -0.018 0.000 0.879 107 D CB 1.738 42.525 40.800 -0.022 0.000 1.195 107 D HN 0.718 nan 8.370 nan 0.000 0.443 108 A N 2.822 125.634 122.820 -0.012 0.000 2.019 108 A HA -0.162 4.156 4.320 -0.004 0.000 0.219 108 A C 1.932 179.508 177.584 -0.013 0.000 1.164 108 A CA 2.023 54.053 52.037 -0.012 0.000 0.644 108 A CB -0.568 18.427 19.000 -0.008 0.000 0.805 108 A HN 0.717 nan 8.150 nan 0.000 0.449 109 T N -2.641 111.905 114.554 -0.014 0.000 3.129 109 T HA 0.539 4.887 4.350 -0.004 0.000 0.251 109 T C 0.650 175.338 174.700 -0.019 0.000 1.117 109 T CA 0.404 62.495 62.100 -0.015 0.000 1.034 109 T CB -0.486 68.374 68.868 -0.012 0.000 0.968 109 T HN 0.573 nan 8.240 nan 0.000 0.526 110 A N 1.385 124.190 122.820 -0.024 0.000 2.371 110 A HA 0.575 4.893 4.320 -0.004 0.000 0.257 110 A C 0.059 177.626 177.584 -0.027 0.000 1.089 110 A CA -0.636 51.383 52.037 -0.031 0.000 0.794 110 A CB 0.408 19.383 19.000 -0.041 0.000 1.029 110 A HN 0.530 nan 8.150 nan 0.000 0.488 111 K N 1.010 121.393 120.400 -0.028 0.000 2.274 111 K HA 0.561 4.879 4.320 -0.004 0.000 0.262 111 K C -1.678 174.905 176.600 -0.028 0.000 0.961 111 K CA -0.411 55.861 56.287 -0.025 0.000 0.833 111 K CB 1.506 33.993 32.500 -0.021 0.000 1.102 111 K HN 0.419 nan 8.250 nan 0.000 0.436 112 L N 2.074 123.282 121.223 -0.026 0.000 2.356 112 L HA 0.411 4.749 4.340 -0.004 0.000 0.277 112 L C 0.729 177.583 176.870 -0.025 0.000 0.996 112 L CA -0.210 54.613 54.840 -0.029 0.000 0.822 112 L CB 1.676 43.718 42.059 -0.029 0.000 1.256 112 L HN 0.770 nan 8.230 nan 0.000 0.413 113 G N 1.793 110.577 108.800 -0.027 0.000 2.525 113 G HA2 0.132 4.090 3.960 -0.004 0.000 0.276 113 G HA3 0.132 4.090 3.960 -0.004 0.000 0.276 113 G C -0.013 174.873 174.900 -0.024 0.000 1.388 113 G CA -0.631 44.454 45.100 -0.024 0.000 1.050 113 G HN 0.597 nan 8.290 nan 0.000 0.520 114 N N 1.109 119.795 118.700 -0.023 0.000 2.518 114 N HA 0.064 4.802 4.740 -0.004 0.000 0.266 114 N C 0.224 175.718 175.510 -0.026 0.000 1.196 114 N CA -0.060 52.977 53.050 -0.022 0.000 0.947 114 N CB 0.463 38.938 38.487 -0.019 0.000 1.098 114 N HN 0.515 nan 8.380 nan 0.000 0.450 115 N N -1.660 117.025 118.700 -0.025 0.000 2.725 115 N HA -0.161 4.577 4.740 -0.004 0.000 0.249 115 N C -0.228 175.260 175.510 -0.036 0.000 1.103 115 N CA 0.504 53.537 53.050 -0.029 0.000 0.707 115 N CB -1.631 36.840 38.487 -0.027 0.000 1.043 115 N HN 0.488 nan 8.380 nan 0.000 0.553 116 V N -2.129 117.763 119.914 -0.037 0.000 2.649 116 V HA 0.644 4.762 4.120 -0.004 0.000 0.292 116 V C 0.749 176.814 176.094 -0.049 0.000 1.055 116 V CA -0.367 61.906 62.300 -0.046 0.000 1.023 116 V CB 1.972 33.768 31.823 -0.045 0.000 0.992 116 V HN 0.156 nan 8.190 nan 0.000 0.480 117 S N 5.140 120.804 115.700 -0.061 0.000 2.501 117 S HA 0.789 5.257 4.470 -0.004 0.000 0.301 117 S C -0.432 174.129 174.600 -0.066 0.000 1.096 117 S CA -0.493 57.670 58.200 -0.062 0.000 1.063 117 S CB 1.182 64.336 63.200 -0.076 0.000 1.042 117 S HN 0.730 nan 8.310 nan 0.000 0.494 118 I N 1.814 122.353 120.570 -0.052 0.000 2.533 118 I HA 0.501 4.669 4.170 -0.004 0.000 0.290 118 I C 0.676 176.772 176.117 -0.035 0.000 1.056 118 I CA -0.747 60.526 61.300 -0.047 0.000 1.057 118 I CB 2.041 40.018 38.000 -0.038 0.000 1.240 118 I HN 0.719 nan 8.210 nan 0.000 0.423 119 G N 3.262 112.043 108.800 -0.031 0.000 2.547 119 G HA2 0.620 4.578 3.960 -0.004 0.000 0.291 119 G HA3 0.620 4.578 3.960 -0.004 0.000 0.291 119 G C -0.160 174.740 174.900 0.001 0.000 1.211 119 G CA -0.583 44.508 45.100 -0.015 0.000 0.950 119 G HN 0.791 nan 8.290 nan 0.000 0.504 120 A N 0.266 123.093 122.820 0.011 0.000 2.546 120 A HA 0.336 4.654 4.320 -0.004 0.000 0.243 120 A C 1.089 178.686 177.584 0.023 0.000 1.063 120 A CA 0.454 52.501 52.037 0.016 0.000 0.757 120 A CB -0.204 18.808 19.000 0.019 0.000 0.991 120 A HN 1.047 nan 8.150 nan 0.000 0.503 121 N N -1.405 117.309 118.700 0.022 0.000 2.800 121 N HA -0.193 4.545 4.740 -0.004 0.000 0.250 121 N C 0.212 175.747 175.510 0.042 0.000 1.078 121 N CA 1.273 54.342 53.050 0.031 0.000 0.804 121 N CB -1.816 36.691 38.487 0.032 0.000 1.135 121 N HN 1.244 nan 8.380 nan 0.000 0.565 122 A N 0.221 123.060 122.820 0.033 0.000 2.388 122 A HA 0.525 4.842 4.320 -0.004 0.000 0.257 122 A C 0.535 178.140 177.584 0.036 0.000 1.095 122 A CA -0.104 51.955 52.037 0.036 0.000 0.791 122 A CB 0.865 19.871 19.000 0.010 0.000 1.029 122 A HN 0.055 nan 8.150 nan 0.000 0.489 123 V N 3.735 123.685 119.914 0.060 0.000 2.409 123 V HA 0.357 4.475 4.120 -0.004 0.000 0.291 123 V C -0.714 175.321 176.094 -0.098 0.000 1.020 123 V CA -0.174 62.158 62.300 0.053 0.000 0.848 123 V CB 1.073 33.025 31.823 0.215 0.000 0.990 123 V HN 0.689 nan 8.190 nan 0.000 0.430 124 I N 4.424 124.933 120.570 -0.103 0.000 2.355 124 I HA 0.405 4.573 4.170 -0.004 0.000 0.288 124 I C 0.531 176.560 176.117 -0.146 0.000 0.999 124 I CA -0.004 61.199 61.300 -0.161 0.000 1.163 124 I CB 1.321 39.260 38.000 -0.101 0.000 1.316 124 I HN 0.523 nan 8.210 nan 0.000 0.454 125 E N 3.092 123.158 120.200 -0.223 0.000 2.405 125 E HA 0.276 4.624 4.350 -0.004 0.000 0.253 125 E C 0.070 176.621 176.600 -0.080 0.000 1.257 125 E CA -0.132 56.186 56.400 -0.137 0.000 0.960 125 E CB 0.929 30.527 29.700 -0.170 0.000 1.077 125 E HN 0.604 nan 8.360 nan 0.000 0.512 126 S N -1.016 114.658 115.700 -0.043 0.000 2.568 126 S HA 0.306 4.774 4.470 -0.004 0.000 0.282 126 S C 1.122 175.706 174.600 -0.028 0.000 1.338 126 S CA 0.030 58.213 58.200 -0.028 0.000 1.045 126 S CB 0.743 63.936 63.200 -0.013 0.000 0.873 126 S HN 0.788 nan 8.310 nan 0.000 0.516 127 G N 0.537 109.323 108.800 -0.024 0.000 2.184 127 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.264 127 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.264 127 G C 0.096 174.981 174.900 -0.024 0.000 0.975 127 G CA 0.079 45.168 45.100 -0.018 0.000 0.642 127 G HN 1.065 nan 8.290 nan 0.000 0.536 128 V N 0.397 120.287 119.914 -0.040 0.000 2.775 128 V HA 0.474 4.592 4.120 -0.004 0.000 0.299 128 V C 0.523 176.593 176.094 -0.041 0.000 1.062 128 V CA 0.131 62.401 62.300 -0.050 0.000 1.063 128 V CB 1.589 33.364 31.823 -0.081 0.000 0.994 128 V HN 0.403 nan 8.190 nan 0.000 0.483 129 E N 4.040 124.217 120.200 -0.038 0.000 2.191 129 E HA 0.569 4.916 4.350 -0.004 0.000 0.263 129 E C -1.376 175.202 176.600 -0.036 0.000 0.881 129 E CA -0.454 55.926 56.400 -0.033 0.000 0.757 129 E CB 1.900 31.586 29.700 -0.024 0.000 1.147 129 E HN 0.490 nan 8.360 nan 0.000 0.414 130 L N 2.681 123.882 121.223 -0.037 0.000 2.319 130 L HA 0.515 4.853 4.340 -0.004 0.000 0.281 130 L C 0.703 177.552 176.870 -0.035 0.000 1.005 130 L CA -0.885 53.932 54.840 -0.039 0.000 0.828 130 L CB 1.614 43.646 42.059 -0.046 0.000 1.227 130 L HN 0.605 nan 8.230 nan 0.000 0.415 131 G N 1.425 110.205 108.800 -0.033 0.000 2.653 131 G HA2 0.139 4.097 3.960 -0.004 0.000 0.265 131 G HA3 0.139 4.097 3.960 -0.004 0.000 0.265 131 G C -0.362 174.519 174.900 -0.032 0.000 1.237 131 G CA -0.556 44.527 45.100 -0.030 0.000 0.946 131 G HN 0.547 nan 8.290 nan 0.000 0.522 132 D N 0.376 120.759 120.400 -0.028 0.000 2.472 132 D HA -0.004 4.633 4.640 -0.004 0.000 0.237 132 D C 0.904 177.183 176.300 -0.035 0.000 1.141 132 D CA 0.437 54.419 54.000 -0.029 0.000 0.875 132 D CB 0.395 41.181 40.800 -0.025 0.000 1.192 132 D HN 0.436 nan 8.370 nan 0.000 0.450 133 N N -0.939 117.739 118.700 -0.037 0.000 2.815 133 N HA -0.191 4.547 4.740 -0.004 0.000 0.247 133 N C -0.236 175.240 175.510 -0.056 0.000 1.030 133 N CA 0.370 53.393 53.050 -0.044 0.000 0.881 133 N CB -1.234 37.230 38.487 -0.039 0.000 1.134 133 N HN 0.196 nan 8.380 nan 0.000 0.582 134 V N 1.564 121.445 119.914 -0.056 0.000 2.763 134 V HA 0.099 4.217 4.120 -0.004 0.000 0.306 134 V C 1.010 177.053 176.094 -0.085 0.000 1.059 134 V CA 0.516 62.775 62.300 -0.067 0.000 1.138 134 V CB 0.752 32.539 31.823 -0.059 0.000 0.940 134 V HN 0.094 nan 8.190 nan 0.000 0.489 135 I N 5.391 125.893 120.570 -0.113 0.000 2.447 135 I HA 0.407 4.575 4.170 -0.004 0.000 0.287 135 I C -0.804 175.219 176.117 -0.156 0.000 1.023 135 I CA -0.450 60.762 61.300 -0.147 0.000 1.083 135 I CB 1.779 39.654 38.000 -0.207 0.000 1.245 135 I HN 0.307 nan 8.210 nan 0.000 0.434 136 I N 5.095 125.591 120.570 -0.123 0.000 2.339 136 I HA 0.383 4.551 4.170 -0.004 0.000 0.290 136 I C 0.959 177.015 176.117 -0.101 0.000 0.994 136 I CA -0.207 61.033 61.300 -0.100 0.000 1.191 136 I CB 1.060 39.019 38.000 -0.067 0.000 1.343 136 I HN 0.603 nan 8.210 nan 0.000 0.458 137 G N 4.261 113.003 108.800 -0.097 0.000 2.651 137 G HA2 0.428 4.386 3.960 -0.004 0.000 0.260 137 G HA3 0.428 4.386 3.960 -0.004 0.000 0.260 137 G C 0.100 175.004 174.900 0.008 0.000 1.216 137 G CA -0.404 44.663 45.100 -0.055 0.000 0.913 137 G HN 0.808 nan 8.290 nan 0.000 0.535 138 A N -0.943 121.899 122.820 0.038 0.000 2.540 138 A HA 0.499 4.817 4.320 -0.004 0.000 0.239 138 A C 1.711 179.333 177.584 0.062 0.000 1.061 138 A CA 1.238 53.303 52.037 0.048 0.000 0.758 138 A CB -0.466 18.569 19.000 0.059 0.000 0.991 138 A HN 2.599 nan 8.150 nan 0.000 0.502 139 G N 0.889 109.722 108.800 0.056 0.000 2.189 139 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.267 139 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.267 139 G C 0.543 175.497 174.900 0.089 0.000 0.975 139 G CA 0.358 45.498 45.100 0.067 0.000 0.644 139 G HN 1.157 nan 8.290 nan 0.000 0.537 140 C N -0.167 119.183 119.300 0.083 0.000 2.703 140 C HA 0.519 4.977 4.460 -0.004 0.000 0.411 140 C C 0.555 175.635 174.990 0.151 0.000 1.290 140 C CA 0.032 59.110 59.018 0.101 0.000 2.054 140 C CB -0.272 27.500 27.740 0.054 0.000 2.732 140 C HN 0.472 nan 8.230 nan 0.000 0.650 141 F N 1.944 121.895 119.950 0.002 0.000 2.493 141 F HA 0.624 5.148 4.527 -0.005 0.000 0.329 141 F C -0.607 175.188 175.800 -0.009 0.000 1.126 141 F CA -0.507 57.484 58.000 -0.015 0.000 0.937 141 F CB 0.931 39.907 39.000 -0.039 0.000 1.146 141 F HN 0.332 nan 8.300 nan 0.000 0.442 142 V N 6.201 125.718 119.914 -0.662 0.000 2.409 142 V HA 0.593 4.710 4.120 -0.004 0.000 0.291 142 V C 0.582 176.173 176.094 -0.838 0.000 1.020 142 V CA -0.596 61.382 62.300 -0.537 0.000 0.848 142 V CB 1.046 32.712 31.823 -0.263 0.000 0.990 142 V HN 0.972 nan 8.190 nan 0.000 0.430 143 G N 3.255 111.726 108.800 -0.548 0.000 2.616 143 G HA2 0.340 4.298 3.960 -0.004 0.000 0.268 143 G HA3 0.340 4.298 3.960 -0.004 0.000 0.268 143 G C -0.182 174.651 174.900 -0.112 0.000 1.213 143 G CA -0.743 44.171 45.100 -0.310 0.000 0.926 143 G HN 0.705 nan 8.290 nan 0.000 0.523 144 K N 1.142 121.548 120.400 0.010 0.000 2.504 144 K HA -0.064 4.254 4.320 -0.004 0.000 0.278 144 K C 0.262 176.892 176.600 0.050 0.000 1.025 144 K CA 0.527 56.831 56.287 0.027 0.000 1.093 144 K CB 0.135 32.665 32.500 0.051 0.000 0.873 144 K HN 0.541 nan 8.250 nan 0.000 0.483 145 N N 0.074 118.780 118.700 0.010 0.000 2.828 145 N HA -0.176 4.562 4.740 -0.004 0.000 0.248 145 N C -0.833 174.681 175.510 0.007 0.000 1.044 145 N CA 0.996 54.054 53.050 0.014 0.000 0.851 145 N CB -1.139 37.370 38.487 0.036 0.000 1.136 145 N HN 0.428 nan 8.380 nan 0.000 0.572 146 S N 0.468 116.163 115.700 -0.008 0.000 2.576 146 S HA 0.301 4.769 4.470 -0.004 0.000 0.276 146 S C 0.586 175.171 174.600 -0.025 0.000 1.339 146 S CA -0.038 58.153 58.200 -0.015 0.000 1.039 146 S CB 1.237 64.421 63.200 -0.027 0.000 0.902 146 S HN 0.095 nan 8.310 nan 0.000 0.516 147 K N 2.266 122.653 120.400 -0.020 0.000 2.323 147 K HA 0.528 4.846 4.320 -0.004 0.000 0.259 147 K C -1.031 175.554 176.600 -0.024 0.000 0.947 147 K CA -0.219 56.055 56.287 -0.022 0.000 0.819 147 K CB 1.469 33.959 32.500 -0.017 0.000 1.109 147 K HN 0.466 nan 8.250 nan 0.000 0.429 148 I N 2.638 123.191 120.570 -0.029 0.000 2.411 148 I HA 0.235 4.403 4.170 -0.004 0.000 0.284 148 I C 0.704 176.804 176.117 -0.030 0.000 1.012 148 I CA -0.769 60.513 61.300 -0.030 0.000 1.119 148 I CB 1.669 39.647 38.000 -0.037 0.000 1.261 148 I HN 0.707 nan 8.210 nan 0.000 0.448 149 G N 4.159 112.944 108.800 -0.026 0.000 2.699 149 G HA2 0.419 4.377 3.960 -0.004 0.000 0.246 149 G HA3 0.419 4.377 3.960 -0.004 0.000 0.246 149 G C 0.245 175.128 174.900 -0.028 0.000 1.219 149 G CA -0.307 44.779 45.100 -0.025 0.000 0.866 149 G HN 0.757 nan 8.290 nan 0.000 0.572 150 A N -0.925 121.879 122.820 -0.027 0.000 2.445 150 A HA 0.551 4.869 4.320 -0.004 0.000 0.242 150 A C 1.672 179.237 177.584 -0.031 0.000 1.075 150 A CA 1.106 53.125 52.037 -0.029 0.000 0.777 150 A CB -0.150 18.835 19.000 -0.025 0.000 1.013 150 A HN 2.582 nan 8.150 nan 0.000 0.493 151 G N 0.851 109.629 108.800 -0.036 0.000 2.234 151 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.260 151 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.260 151 G C 0.606 175.479 174.900 -0.044 0.000 0.987 151 G CA 0.567 45.644 45.100 -0.038 0.000 0.625 151 G HN 1.180 nan 8.290 nan 0.000 0.532 152 S N 0.544 116.217 115.700 -0.045 0.000 2.565 152 S HA 0.627 5.094 4.470 -0.004 0.000 0.276 152 S C 0.493 175.048 174.600 -0.075 0.000 1.326 152 S CA -0.102 58.070 58.200 -0.047 0.000 1.045 152 S CB 0.945 64.123 63.200 -0.036 0.000 0.918 152 S HN 0.508 nan 8.310 nan 0.000 0.505 153 R N 2.058 122.508 120.500 -0.084 0.000 2.476 153 R HA 0.470 4.808 4.340 -0.004 0.000 0.305 153 R C -1.185 175.030 176.300 -0.141 0.000 0.965 153 R CA -0.458 55.545 56.100 -0.162 0.000 0.867 153 R CB 1.173 31.337 30.300 -0.226 0.000 1.176 153 R HN 0.472 nan 8.270 nan 0.000 0.447 154 L N 2.603 123.732 121.223 -0.158 0.000 2.307 154 L HA 0.467 4.805 4.340 -0.004 0.000 0.284 154 L C -0.237 176.540 176.870 -0.155 0.000 1.023 154 L CA -0.773 54.025 54.840 -0.070 0.000 0.810 154 L CB 0.979 43.026 42.059 -0.021 0.000 1.231 154 L HN 0.453 nan 8.230 nan 0.000 0.423 155 W N 1.141 122.448 121.300 0.011 0.000 2.030 155 W HA 0.486 5.146 4.660 -0.001 0.000 0.371 155 W C 0.630 177.160 176.519 0.017 0.000 1.456 155 W CA -0.028 57.324 57.345 0.012 0.000 1.570 155 W CB 0.687 30.153 29.460 0.011 0.000 1.249 155 W HN 0.514 nan 8.180 nan 0.000 0.677 156 A N 2.356 125.404 122.820 0.381 0.000 2.561 156 A HA 0.019 4.337 4.320 -0.004 0.000 0.234 156 A C 0.407 178.089 177.584 0.162 0.000 1.055 156 A CA 0.315 52.479 52.037 0.211 0.000 0.756 156 A CB -0.311 18.809 19.000 0.199 0.000 0.986 156 A HN 0.817 nan 8.150 nan 0.000 0.505 157 N N -0.777 117.993 118.700 0.118 0.000 2.756 157 N HA -0.134 4.604 4.740 -0.004 0.000 0.248 157 N C -0.659 174.916 175.510 0.108 0.000 1.062 157 N CA 1.118 54.229 53.050 0.101 0.000 0.696 157 N CB -1.658 36.879 38.487 0.082 0.000 0.946 157 N HN 0.486 nan 8.380 nan 0.000 0.548 158 V N 0.356 120.340 119.914 0.117 0.000 2.472 158 V HA 0.470 4.588 4.120 -0.004 0.000 0.290 158 V C 0.752 176.931 176.094 0.142 0.000 1.037 158 V CA -0.299 62.073 62.300 0.120 0.000 0.908 158 V CB 2.184 34.074 31.823 0.112 0.000 0.985 158 V HN 0.213 nan 8.190 nan 0.000 0.454 159 T N 6.077 120.731 114.554 0.166 0.000 2.770 159 T HA 0.569 4.917 4.350 -0.004 0.000 0.283 159 T C -0.508 174.350 174.700 0.264 0.000 0.988 159 T CA -0.268 61.976 62.100 0.239 0.000 0.957 159 T CB 0.659 69.665 68.868 0.231 0.000 0.930 159 T HN 0.251 nan 8.240 nan 0.000 0.443 160 I N 3.640 124.355 120.570 0.242 0.000 2.378 160 I HA 0.384 4.552 4.170 -0.004 0.000 0.291 160 I C 0.072 176.352 176.117 0.272 0.000 0.992 160 I CA -1.244 60.176 61.300 0.200 0.000 1.154 160 I CB 0.814 38.850 38.000 0.061 0.000 1.315 160 I HN 0.657 nan 8.210 nan 0.000 0.448 161 Y N 4.555 124.898 120.300 0.070 0.000 2.314 161 Y HA 0.140 4.690 4.550 0.000 0.000 0.359 161 Y C 1.493 177.395 175.900 0.004 0.000 1.360 161 Y CA -0.619 57.536 58.100 0.093 0.000 1.697 161 Y CB 0.443 38.879 38.460 -0.041 0.000 1.630 161 Y HN 0.499 nan 8.280 nan 0.000 0.583 162 H N 0.042 119.265 119.070 0.255 0.000 2.679 162 H HA 0.059 4.612 4.556 -0.004 0.000 0.369 162 H C -0.140 175.250 175.328 0.103 0.000 1.178 162 H CA -0.011 56.109 56.048 0.120 0.000 1.419 162 H CB 0.723 30.552 29.762 0.113 0.000 1.458 162 H HN 0.649 nan 8.280 nan 0.000 0.605 163 E N 0.099 120.359 120.200 0.100 0.000 2.440 163 E HA -0.155 4.193 4.350 -0.004 0.000 0.246 163 E C -0.407 176.182 176.600 -0.017 0.000 1.165 163 E CA 0.528 56.952 56.400 0.039 0.000 0.726 163 E CB -1.218 28.524 29.700 0.071 0.000 1.271 163 E HN 0.466 nan 8.360 nan 0.000 0.397 164 I N 0.505 121.066 120.570 -0.016 0.000 2.392 164 I HA 0.272 4.440 4.170 -0.004 0.000 0.295 164 I C 0.788 176.896 176.117 -0.014 0.000 0.985 164 I CA -0.286 61.002 61.300 -0.021 0.000 1.221 164 I CB 1.519 39.515 38.000 -0.006 0.000 1.366 164 I HN 0.003 nan 8.210 nan 0.000 0.467 165 Q N 5.845 125.636 119.800 -0.016 0.000 2.341 165 Q HA 0.632 4.970 4.340 -0.004 0.000 0.268 165 Q C -1.444 174.547 176.000 -0.015 0.000 1.013 165 Q CA -0.460 55.334 55.803 -0.014 0.000 0.798 165 Q CB 1.780 30.511 28.738 -0.013 0.000 1.253 165 Q HN 0.570 nan 8.270 nan 0.000 0.457 166 I N 2.850 123.411 120.570 -0.015 0.000 2.474 166 I HA 0.473 4.640 4.170 -0.004 0.000 0.294 166 I C 0.783 176.890 176.117 -0.017 0.000 1.005 166 I CA -0.706 60.585 61.300 -0.015 0.000 1.113 166 I CB 1.975 39.967 38.000 -0.013 0.000 1.289 166 I HN 0.756 nan 8.210 nan 0.000 0.436 167 G N 4.243 113.033 108.800 -0.016 0.000 2.580 167 G HA2 0.278 4.235 3.960 -0.004 0.000 0.225 167 G HA3 0.278 4.235 3.960 -0.004 0.000 0.225 167 G C -0.410 174.479 174.900 -0.018 0.000 1.521 167 G CA -0.274 44.816 45.100 -0.017 0.000 1.068 167 G HN 0.588 nan 8.290 nan 0.000 0.564 168 Q N -0.135 119.655 119.800 -0.018 0.000 2.274 168 Q HA 0.265 4.603 4.340 -0.004 0.000 0.260 168 Q C -0.396 175.593 176.000 -0.018 0.000 0.974 168 Q CA -0.778 55.014 55.803 -0.019 0.000 0.876 168 Q CB 1.421 30.148 28.738 -0.018 0.000 1.297 168 Q HN 0.543 nan 8.270 nan 0.000 0.446 169 N N -0.276 118.412 118.700 -0.020 0.000 2.714 169 N HA -0.175 4.563 4.740 -0.004 0.000 0.250 169 N C -0.929 174.575 175.510 -0.010 0.000 1.117 169 N CA 0.546 53.586 53.050 -0.017 0.000 0.719 169 N CB -1.684 36.794 38.487 -0.014 0.000 1.081 169 N HN 0.501 nan 8.380 nan 0.000 0.557 170 C N 0.454 119.748 119.300 -0.010 0.000 2.443 170 C HA 0.682 5.140 4.460 -0.004 0.000 0.369 170 C C 0.824 175.820 174.990 0.009 0.000 1.241 170 C CA -0.718 58.300 59.018 -0.000 0.000 2.413 170 C CB 1.008 28.747 27.740 -0.003 0.000 2.451 170 C HN 0.411 nan 8.230 nan 0.000 0.595 171 L N 2.788 124.030 121.223 0.032 0.000 2.439 171 L HA 0.662 5.000 4.340 -0.004 0.000 0.270 171 L C -0.993 175.936 176.870 0.099 0.000 0.972 171 L CA 0.016 54.897 54.840 0.070 0.000 0.836 171 L CB 0.778 42.897 42.059 0.100 0.000 1.255 171 L HN 0.612 nan 8.230 nan 0.000 0.404 172 I N 5.104 125.747 120.570 0.121 0.000 2.382 172 I HA 0.350 4.518 4.170 -0.004 0.000 0.286 172 I C -0.165 176.092 176.117 0.234 0.000 1.002 172 I CA -0.850 60.530 61.300 0.133 0.000 1.135 172 I CB 1.530 39.583 38.000 0.087 0.000 1.288 172 I HN 0.553 nan 8.210 nan 0.000 0.448 173 Q N 3.195 123.112 119.800 0.195 0.000 2.535 173 Q HA 0.241 4.579 4.340 -0.004 0.000 0.228 173 Q C 0.146 176.239 176.000 0.155 0.000 1.062 173 Q CA -0.088 55.819 55.803 0.173 0.000 0.967 173 Q CB 0.629 29.384 28.738 0.028 0.000 1.273 173 Q HN 0.563 nan 8.270 nan 0.000 0.554 174 S N -0.241 115.536 115.700 0.128 0.000 2.568 174 S HA 0.328 4.796 4.470 -0.004 0.000 0.282 174 S C 1.143 175.785 174.600 0.069 0.000 1.338 174 S CA 0.481 58.749 58.200 0.113 0.000 1.045 174 S CB 0.362 63.612 63.200 0.083 0.000 0.873 174 S HN 0.816 nan 8.310 nan 0.000 0.516 175 G N 1.748 110.593 108.800 0.075 0.000 2.234 175 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.235 175 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.235 175 G C 0.305 175.242 174.900 0.062 0.000 0.997 175 G CA 0.146 45.281 45.100 0.057 0.000 0.623 175 G HN 0.770 nan 8.290 nan 0.000 0.514 176 T N 0.865 115.461 114.554 0.070 0.000 2.926 176 T HA 0.467 4.815 4.350 -0.004 0.000 0.307 176 T C 0.145 174.899 174.700 0.090 0.000 1.059 176 T CA 0.670 62.811 62.100 0.067 0.000 1.122 176 T CB 1.811 70.717 68.868 0.063 0.000 0.972 176 T HN 0.698 nan 8.240 nan 0.000 0.545 177 V N 3.852 123.816 119.914 0.083 0.000 2.525 177 V HA 0.450 4.568 4.120 -0.004 0.000 0.299 177 V C -0.496 175.645 176.094 0.077 0.000 1.034 177 V CA -0.758 61.616 62.300 0.123 0.000 0.863 177 V CB 1.920 33.816 31.823 0.122 0.000 0.999 177 V HN 0.658 nan 8.190 nan 0.000 0.423 178 V N 3.321 123.303 119.914 0.112 0.000 2.444 178 V HA 0.810 4.928 4.120 -0.004 0.000 0.294 178 V C 0.835 176.918 176.094 -0.018 0.000 1.022 178 V CA 0.347 62.667 62.300 0.034 0.000 0.850 178 V CB 1.183 33.034 31.823 0.048 0.000 0.992 178 V HN 1.217 nan 8.190 nan 0.000 0.426 179 G N 3.790 112.478 108.800 -0.187 0.000 2.140 179 G HA2 0.025 3.983 3.960 -0.004 0.000 0.211 179 G HA3 0.025 3.983 3.960 -0.004 0.000 0.211 179 G C 0.282 174.687 174.900 -0.825 0.000 1.013 179 G CA 0.080 44.980 45.100 -0.333 0.000 0.705 179 G HN 1.435 nan 8.290 nan 0.000 0.508 180 A N -0.215 122.068 122.820 -0.896 0.000 2.366 180 A HA 0.552 4.870 4.320 -0.004 0.000 0.249 180 A C 0.480 177.823 177.584 -0.402 0.000 1.084 180 A CA 0.010 51.472 52.037 -0.958 0.000 0.794 180 A CB 0.346 19.064 19.000 -0.469 0.000 1.034 180 A HN 0.288 nan 8.150 nan 0.000 0.491 181 D N 0.784 121.054 120.400 -0.216 0.000 2.493 181 D HA 0.347 4.985 4.640 -0.004 0.000 0.240 181 D C 0.921 177.177 176.300 -0.074 0.000 1.142 181 D CA 1.185 55.124 54.000 -0.102 0.000 0.872 181 D CB 0.753 41.538 40.800 -0.025 0.000 1.173 181 D HN 0.692 nan 8.370 nan 0.000 0.467 182 G N 0.860 109.588 108.800 -0.120 0.000 2.634 182 G HA2 0.068 4.025 3.960 -0.004 0.000 0.255 182 G HA3 0.068 4.025 3.960 -0.004 0.000 0.255 182 G C -0.223 174.635 174.900 -0.071 0.000 1.205 182 G CA -0.543 44.511 45.100 -0.077 0.000 0.884 182 G HN 0.393 nan 8.290 nan 0.000 0.549 183 F N 1.742 121.633 119.950 -0.098 0.000 2.678 183 F HA 0.430 4.954 4.527 -0.004 0.000 0.358 183 F C 0.976 176.659 175.800 -0.195 0.000 1.256 183 F CA -0.971 57.006 58.000 -0.037 0.000 1.278 183 F CB -0.145 38.903 39.000 0.080 0.000 1.681 183 F HN 0.333 nan 8.300 nan 0.000 0.661 184 G N 3.340 111.748 108.800 -0.652 0.000 2.533 184 G HA2 0.464 4.422 3.960 -0.004 0.000 0.310 184 G HA3 0.464 4.422 3.960 -0.004 0.000 0.310 184 G C -1.820 172.476 174.900 -1.008 0.000 1.266 184 G CA -0.269 44.436 45.100 -0.658 0.000 0.967 184 G HN 0.342 nan 8.290 nan 0.000 0.493 185 Y N 0.825 120.996 120.300 -0.215 0.000 2.470 185 Y HA 0.606 5.154 4.550 -0.004 0.000 0.341 185 Y C 0.365 176.330 175.900 0.109 0.000 1.021 185 Y CA -0.943 57.109 58.100 -0.079 0.000 1.025 185 Y CB 2.434 40.781 38.460 -0.187 0.000 1.266 185 Y HN 0.752 nan 8.280 nan 0.000 0.448 186 A N 2.231 125.217 122.820 0.277 0.000 2.310 186 A HA 0.459 4.777 4.320 -0.004 0.000 0.299 186 A C -0.560 177.203 177.584 0.299 0.000 1.147 186 A CA -0.604 51.577 52.037 0.239 0.000 0.818 186 A CB 0.370 19.441 19.000 0.119 0.000 1.096 186 A HN 0.814 nan 8.150 nan 0.000 0.495 187 N N 1.063 119.861 118.700 0.163 0.000 2.426 187 N HA 0.367 5.105 4.740 -0.004 0.000 0.257 187 N C -1.465 173.961 175.510 -0.140 0.000 1.002 187 N CA -0.176 52.767 53.050 -0.178 0.000 0.942 187 N CB 0.933 39.155 38.487 -0.442 0.000 1.112 187 N HN 0.535 nan 8.380 nan 0.000 0.499 188 D N 3.000 123.310 120.400 -0.150 0.000 2.438 188 D HA 0.325 4.963 4.640 -0.004 0.000 0.257 188 D C -0.641 175.583 176.300 -0.128 0.000 1.148 188 D CA -0.270 53.670 54.000 -0.099 0.000 0.902 188 D CB 0.032 40.805 40.800 -0.045 0.000 1.062 188 D HN 0.635 nan 8.370 nan 0.000 0.518 189 R N 2.368 122.788 120.500 -0.133 0.000 3.527 189 R HA -0.138 4.200 4.340 -0.004 0.000 0.288 189 R C 1.120 177.313 176.300 -0.178 0.000 1.146 189 R CA 0.614 56.639 56.100 -0.126 0.000 0.778 189 R CB -1.864 28.384 30.300 -0.088 0.000 1.289 189 R HN 0.746 nan 8.270 nan 0.000 0.454 190 G N -1.041 107.595 108.800 -0.274 0.000 2.212 190 G HA2 -0.372 3.586 3.960 -0.004 0.000 0.266 190 G HA3 -0.372 3.586 3.960 -0.004 0.000 0.266 190 G C 0.002 174.602 174.900 -0.500 0.000 0.978 190 G CA 0.398 45.267 45.100 -0.385 0.000 0.632 190 G HN 0.464 nan 8.290 nan 0.000 0.537 191 N N 0.196 118.678 118.700 -0.363 0.000 2.472 191 N HA 0.348 5.086 4.740 -0.004 0.000 0.277 191 N C -0.294 175.035 175.510 -0.301 0.000 1.081 191 N CA -0.136 52.739 53.050 -0.291 0.000 0.973 191 N CB 0.553 38.967 38.487 -0.122 0.000 1.105 191 N HN 0.347 nan 8.380 nan 0.000 0.470 192 W N 1.461 122.725 121.300 -0.061 0.000 2.266 192 W HA 0.294 4.952 4.660 -0.004 0.000 0.317 192 W C 0.086 176.608 176.519 0.004 0.000 1.310 192 W CA -0.686 56.621 57.345 -0.064 0.000 1.207 192 W CB 0.690 30.005 29.460 -0.241 0.000 1.199 192 W HN 0.020 nan 8.180 nan 0.000 0.544 193 V N 4.524 124.637 119.914 0.332 0.000 2.417 193 V HA 0.214 4.332 4.120 -0.004 0.000 0.291 193 V C 0.177 176.460 176.094 0.314 0.000 1.024 193 V CA -1.629 60.810 62.300 0.232 0.000 0.861 193 V CB 1.385 33.285 31.823 0.128 0.000 0.985 193 V HN 0.372 nan 8.190 nan 0.000 0.436 194 K N 5.154 125.719 120.400 0.274 0.000 2.349 194 K HA 0.401 4.719 4.320 -0.004 0.000 0.288 194 K C -0.667 175.916 176.600 -0.028 0.000 1.058 194 K CA -0.330 56.074 56.287 0.196 0.000 0.953 194 K CB 0.464 33.100 32.500 0.227 0.000 0.997 194 K HN 0.600 nan 8.250 nan 0.000 0.477 195 I N 7.958 128.402 120.570 -0.210 0.000 2.337 195 I HA 0.145 4.313 4.170 -0.004 0.000 0.291 195 I C -1.952 174.055 176.117 -0.182 0.000 1.046 195 I CA -2.375 58.824 61.300 -0.169 0.000 1.324 195 I CB 1.099 38.982 38.000 -0.196 0.000 1.409 195 I HN 0.465 nan 8.210 nan 0.000 0.494 196 P HA 0.006 nan 4.420 nan 0.000 0.268 196 P C -1.030 176.219 177.300 -0.085 0.000 1.208 196 P CA -0.202 62.857 63.100 -0.067 0.000 0.777 196 P CB 0.425 32.113 31.700 -0.020 0.000 0.875 197 Q N 2.400 122.160 119.800 -0.066 0.000 2.425 197 Q HA 0.273 4.611 4.340 -0.004 0.000 0.254 197 Q C 0.430 176.427 176.000 -0.006 0.000 1.032 197 Q CA -0.193 55.563 55.803 -0.079 0.000 0.798 197 Q CB 0.832 29.497 28.738 -0.122 0.000 1.210 197 Q HN 0.532 nan 8.270 nan 0.000 0.491 198 I N -2.072 118.498 120.570 -0.000 0.000 4.025 198 I HA 0.382 4.550 4.170 -0.004 0.000 0.336 198 I C 0.807 176.943 176.117 0.030 0.000 1.390 198 I CA -0.549 60.774 61.300 0.039 0.000 1.099 198 I CB 0.736 38.755 38.000 0.032 0.000 1.049 198 I HN 0.292 nan 8.210 nan 0.000 0.394 199 G N 1.392 110.196 108.800 0.006 0.000 2.563 199 G HA2 0.633 4.591 3.960 -0.004 0.000 0.283 199 G HA3 0.633 4.591 3.960 -0.004 0.000 0.283 199 G C -0.209 174.681 174.900 -0.016 0.000 1.309 199 G CA -0.722 44.378 45.100 0.001 0.000 1.022 199 G HN 0.280 nan 8.290 nan 0.000 0.501 200 R N -2.127 118.359 120.500 -0.024 0.000 3.029 200 R HA 0.612 4.950 4.340 -0.004 0.000 0.239 200 R C -1.318 174.953 176.300 -0.049 0.000 1.351 200 R CA -0.911 55.161 56.100 -0.048 0.000 1.052 200 R CB 1.558 31.839 30.300 -0.031 0.000 1.354 200 R HN 0.283 nan 8.270 nan 0.000 0.499 201 V N 2.454 122.334 119.914 -0.057 0.000 2.427 201 V HA 0.354 4.472 4.120 -0.004 0.000 0.286 201 V C -0.279 175.796 176.094 -0.032 0.000 1.034 201 V CA -0.639 61.634 62.300 -0.045 0.000 0.893 201 V CB 1.531 33.324 31.823 -0.049 0.000 0.982 201 V HN 0.442 nan 8.190 nan 0.000 0.452 202 I N 6.039 126.593 120.570 -0.027 0.000 2.362 202 I HA 0.516 4.684 4.170 -0.004 0.000 0.289 202 I C -0.251 175.852 176.117 -0.023 0.000 0.994 202 I CA -0.408 60.879 61.300 -0.023 0.000 1.158 202 I CB 1.568 39.556 38.000 -0.020 0.000 1.315 202 I HN 0.451 nan 8.210 nan 0.000 0.451 203 I N 4.758 125.316 120.570 -0.021 0.000 2.436 203 I HA 0.444 4.612 4.170 -0.004 0.000 0.289 203 I C 0.983 177.088 176.117 -0.020 0.000 1.010 203 I CA -0.396 60.892 61.300 -0.020 0.000 1.098 203 I CB 2.198 40.188 38.000 -0.016 0.000 1.266 203 I HN 0.659 nan 8.210 nan 0.000 0.434 204 G N 4.815 113.601 108.800 -0.023 0.000 2.481 204 G HA2 0.115 4.073 3.960 -0.004 0.000 0.251 204 G HA3 0.115 4.073 3.960 -0.004 0.000 0.251 204 G C -0.291 174.597 174.900 -0.021 0.000 1.492 204 G CA -0.302 44.784 45.100 -0.023 0.000 1.060 204 G HN 0.537 nan 8.290 nan 0.000 0.553 205 D N -0.646 119.741 120.400 -0.022 0.000 2.294 205 D HA 0.353 4.991 4.640 -0.004 0.000 0.250 205 D C 0.497 176.785 176.300 -0.019 0.000 1.058 205 D CA -0.302 53.687 54.000 -0.019 0.000 0.950 205 D CB 1.147 41.936 40.800 -0.018 0.000 1.158 205 D HN 0.414 nan 8.370 nan 0.000 0.453 206 R N -1.004 119.487 120.500 -0.015 0.000 3.758 206 R HA -0.148 4.190 4.340 -0.004 0.000 0.299 206 R C -0.490 175.803 176.300 -0.011 0.000 1.182 206 R CA 0.095 56.188 56.100 -0.012 0.000 0.809 206 R CB -1.858 28.433 30.300 -0.015 0.000 1.249 206 R HN 0.185 nan 8.270 nan 0.000 0.497 207 V N 1.220 121.128 119.914 -0.010 0.000 2.546 207 V HA 0.158 4.276 4.120 -0.004 0.000 0.284 207 V C 0.701 176.800 176.094 0.007 0.000 1.050 207 V CA 0.056 62.352 62.300 -0.007 0.000 0.981 207 V CB 1.569 33.386 31.823 -0.011 0.000 0.990 207 V HN 0.122 nan 8.190 nan 0.000 0.474 208 E N 5.094 125.301 120.200 0.010 0.000 2.191 208 E HA 0.582 4.930 4.350 -0.004 0.000 0.263 208 E C -1.232 175.383 176.600 0.024 0.000 0.881 208 E CA -0.435 55.981 56.400 0.026 0.000 0.757 208 E CB 2.323 32.039 29.700 0.027 0.000 1.147 208 E HN 0.534 nan 8.360 nan 0.000 0.414 209 I N 2.311 122.903 120.570 0.037 0.000 2.418 209 I HA 0.321 4.489 4.170 -0.004 0.000 0.287 209 I C 0.820 176.961 176.117 0.041 0.000 1.008 209 I CA -0.636 60.683 61.300 0.032 0.000 1.104 209 I CB 1.812 39.830 38.000 0.030 0.000 1.264 209 I HN 0.558 nan 8.210 nan 0.000 0.438 210 G N 3.908 112.723 108.800 0.025 0.000 2.486 210 G HA2 0.576 4.534 3.960 -0.004 0.000 0.272 210 G HA3 0.576 4.534 3.960 -0.004 0.000 0.272 210 G C -0.305 174.607 174.900 0.020 0.000 1.426 210 G CA -0.344 44.766 45.100 0.017 0.000 1.058 210 G HN 0.727 nan 8.290 nan 0.000 0.531 211 A N -2.480 120.343 122.820 0.005 0.000 2.306 211 A HA 0.519 4.837 4.320 -0.004 0.000 0.314 211 A C 0.761 178.350 177.584 0.008 0.000 1.164 211 A CA 0.254 52.295 52.037 0.008 0.000 0.822 211 A CB 0.091 19.083 19.000 -0.013 0.000 1.130 211 A HN 1.663 nan 8.150 nan 0.000 0.496 212 C N 1.251 120.562 119.300 0.018 0.000 4.432 212 C HA -0.114 4.343 4.460 -0.004 0.000 0.294 212 C C 1.024 176.020 174.990 0.009 0.000 1.398 212 C CA 0.956 59.983 59.018 0.015 0.000 1.988 212 C CB -3.111 24.632 27.740 0.005 0.000 1.251 212 C HN 1.001 nan 8.230 nan 0.000 0.791 213 T N 1.454 116.016 114.554 0.014 0.000 2.913 213 T HA 0.564 4.912 4.350 -0.004 0.000 0.287 213 T C 0.528 175.232 174.700 0.008 0.000 1.008 213 T CA 0.633 62.736 62.100 0.006 0.000 1.067 213 T CB 1.235 70.106 68.868 0.005 0.000 0.996 213 T HN 0.605 nan 8.240 nan 0.000 0.513 214 T N 0.689 115.239 114.554 -0.007 0.000 2.812 214 T HA 0.715 5.063 4.350 -0.004 0.000 0.282 214 T C -0.523 174.160 174.700 -0.028 0.000 0.990 214 T CA -0.746 61.346 62.100 -0.014 0.000 0.960 214 T CB 0.361 69.215 68.868 -0.023 0.000 0.948 214 T HN 0.417 nan 8.240 nan 0.000 0.438 215 I N 2.972 123.521 120.570 -0.035 0.000 2.411 215 I HA 0.325 4.493 4.170 -0.004 0.000 0.284 215 I C -0.634 175.438 176.117 -0.075 0.000 1.012 215 I CA -0.882 60.391 61.300 -0.046 0.000 1.119 215 I CB 1.535 39.515 38.000 -0.033 0.000 1.261 215 I HN 0.595 nan 8.210 nan 0.000 0.448 216 D N 5.784 126.145 120.400 -0.064 0.000 2.283 216 D HA 0.236 4.874 4.640 -0.004 0.000 0.248 216 D C 0.217 176.478 176.300 -0.066 0.000 1.072 216 D CA -0.373 53.582 54.000 -0.075 0.000 0.929 216 D CB 1.140 41.938 40.800 -0.003 0.000 1.182 216 D HN 0.488 nan 8.370 nan 0.000 0.433 217 R N -0.124 120.311 120.500 -0.108 0.000 2.615 217 R HA 0.566 4.903 4.340 -0.004 0.000 0.270 217 R C 0.568 176.867 176.300 -0.002 0.000 1.081 217 R CA -0.789 55.264 56.100 -0.078 0.000 1.154 217 R CB 0.293 30.513 30.300 -0.134 0.000 1.063 217 R HN 0.291 nan 8.270 nan 0.000 0.519 218 G N -0.427 108.379 108.800 0.009 0.000 2.572 218 G HA2 0.340 4.298 3.960 -0.004 0.000 0.261 218 G HA3 0.340 4.298 3.960 -0.004 0.000 0.261 218 G C 0.643 175.543 174.900 -0.001 0.000 1.197 218 G CA -0.402 44.731 45.100 0.055 0.000 0.870 218 G HN 0.791 nan 8.290 nan 0.000 0.548 219 A N 0.281 123.100 122.820 -0.001 0.000 1.897 219 A HA 0.181 4.499 4.320 -0.004 0.000 0.215 219 A C 1.882 179.449 177.584 -0.028 0.000 1.181 219 A CA 1.584 53.578 52.037 -0.071 0.000 0.620 219 A CB -0.205 18.754 19.000 -0.069 0.000 0.821 219 A HN 0.554 nan 8.150 nan 0.000 0.443 220 L N -2.480 118.745 121.223 0.003 0.000 2.603 220 L HA 0.345 4.683 4.340 -0.004 0.000 0.189 220 L C -0.105 176.772 176.870 0.011 0.000 1.082 220 L CA 0.583 55.427 54.840 0.007 0.000 0.921 220 L CB -0.237 41.829 42.059 0.012 0.000 1.694 220 L HN 0.142 nan 8.230 nan 0.000 0.491 221 D N -0.330 120.080 120.400 0.016 0.000 2.511 221 D HA 0.249 4.887 4.640 -0.004 0.000 0.276 221 D C -0.825 175.480 176.300 0.008 0.000 1.220 221 D CA -0.278 53.729 54.000 0.011 0.000 1.077 221 D CB 0.696 41.502 40.800 0.010 0.000 1.126 221 D HN 0.018 nan 8.370 nan 0.000 0.583 222 D N -0.725 119.674 120.400 -0.001 0.000 2.277 222 D HA 0.310 4.948 4.640 -0.004 0.000 0.250 222 D C -0.450 175.841 176.300 -0.015 0.000 1.032 222 D CA -0.070 53.925 54.000 -0.009 0.000 0.947 222 D CB 0.978 41.771 40.800 -0.012 0.000 1.159 222 D HN -0.018 nan 8.370 nan 0.000 0.460 223 T N 1.060 115.602 114.554 -0.021 0.000 2.771 223 T HA 0.546 4.894 4.350 -0.004 0.000 0.291 223 T C 0.216 174.896 174.700 -0.034 0.000 0.954 223 T CA -0.306 61.776 62.100 -0.032 0.000 1.045 223 T CB 0.261 69.109 68.868 -0.034 0.000 0.917 223 T HN 0.131 nan 8.240 nan 0.000 0.484 224 I N 4.223 124.771 120.570 -0.038 0.000 2.466 224 I HA 0.403 4.571 4.170 -0.004 0.000 0.289 224 I C -0.758 175.336 176.117 -0.038 0.000 1.026 224 I CA -0.880 60.399 61.300 -0.035 0.000 1.078 224 I CB 1.753 39.734 38.000 -0.031 0.000 1.249 224 I HN 0.371 nan 8.210 nan 0.000 0.429 225 I N 5.193 125.742 120.570 -0.035 0.000 2.355 225 I HA 0.414 4.582 4.170 -0.004 0.000 0.288 225 I C 0.811 176.905 176.117 -0.038 0.000 0.999 225 I CA -0.353 60.925 61.300 -0.037 0.000 1.163 225 I CB 0.857 38.838 38.000 -0.031 0.000 1.316 225 I HN 0.610 nan 8.210 nan 0.000 0.454 226 G N 5.592 114.364 108.800 -0.046 0.000 2.616 226 G HA2 0.148 4.106 3.960 -0.004 0.000 0.268 226 G HA3 0.148 4.106 3.960 -0.004 0.000 0.268 226 G C 0.228 175.096 174.900 -0.055 0.000 1.213 226 G CA -0.589 44.480 45.100 -0.052 0.000 0.926 226 G HN 0.638 nan 8.290 nan 0.000 0.523 227 N N -0.119 118.548 118.700 -0.055 0.000 2.407 227 N HA 0.166 4.903 4.740 -0.004 0.000 0.250 227 N C 1.316 176.785 175.510 -0.068 0.000 1.236 227 N CA 1.372 54.391 53.050 -0.052 0.000 0.879 227 N CB 0.947 39.406 38.487 -0.046 0.000 1.088 227 N HN 1.088 nan 8.380 nan 0.000 0.450 228 G N 0.128 108.898 108.800 -0.051 0.000 2.153 228 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.252 228 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.252 228 G C 0.077 174.944 174.900 -0.056 0.000 0.994 228 G CA 0.145 45.215 45.100 -0.051 0.000 0.698 228 G HN 0.466 nan 8.290 nan 0.000 0.521 229 V N 1.730 121.613 119.914 -0.052 0.000 2.614 229 V HA 0.521 4.639 4.120 -0.004 0.000 0.291 229 V C 1.027 177.107 176.094 -0.024 0.000 1.049 229 V CA 0.276 62.548 62.300 -0.046 0.000 1.038 229 V CB 1.274 33.070 31.823 -0.046 0.000 0.980 229 V HN 0.598 nan 8.190 nan 0.000 0.481 230 I N 3.172 123.731 120.570 -0.017 0.000 2.433 230 I HA 0.741 4.909 4.170 -0.004 0.000 0.292 230 I C -0.873 175.242 176.117 -0.004 0.000 1.001 230 I CA -0.564 60.733 61.300 -0.004 0.000 1.119 230 I CB 1.701 39.704 38.000 0.005 0.000 1.289 230 I HN 0.370 nan 8.210 nan 0.000 0.438 231 I N 4.984 125.554 120.570 -0.000 0.000 2.499 231 I HA 0.385 4.553 4.170 -0.004 0.000 0.288 231 I C -0.574 175.544 176.117 0.003 0.000 1.048 231 I CA -0.179 61.120 61.300 -0.002 0.000 1.062 231 I CB 1.907 39.903 38.000 -0.006 0.000 1.238 231 I HN 0.664 nan 8.210 nan 0.000 0.426 232 D N 4.254 124.655 120.400 0.001 0.000 2.539 232 D HA 0.302 4.940 4.640 -0.004 0.000 0.276 232 D C -0.013 176.286 176.300 -0.002 0.000 1.206 232 D CA -0.366 53.635 54.000 0.002 0.000 1.081 232 D CB 0.814 41.615 40.800 0.002 0.000 1.142 232 D HN 0.353 nan 8.370 nan 0.000 0.595 233 N N 1.186 119.884 118.700 -0.004 0.000 2.345 233 N HA -0.079 4.659 4.740 -0.004 0.000 0.243 233 N C -0.170 175.335 175.510 -0.008 0.000 1.246 233 N CA 0.570 53.616 53.050 -0.007 0.000 0.863 233 N CB 0.418 38.898 38.487 -0.011 0.000 1.096 233 N HN 0.362 nan 8.380 nan 0.000 0.446 234 Q N -2.005 117.790 119.800 -0.008 0.000 2.481 234 Q HA -0.201 4.137 4.340 -0.004 0.000 0.258 234 Q C -0.592 175.399 176.000 -0.016 0.000 0.961 234 Q CA 0.687 56.483 55.803 -0.012 0.000 1.121 234 Q CB -2.204 26.526 28.738 -0.014 0.000 1.503 234 Q HN 0.592 nan 8.270 nan 0.000 0.544 235 C N 0.974 120.265 119.300 -0.015 0.000 2.534 235 C HA 0.399 4.856 4.460 -0.004 0.000 0.385 235 C C 1.058 176.033 174.990 -0.026 0.000 1.264 235 C CA -0.299 58.707 59.018 -0.020 0.000 2.342 235 C CB 1.150 28.880 27.740 -0.017 0.000 2.564 235 C HN 0.360 nan 8.230 nan 0.000 0.603 236 Q N 2.285 122.064 119.800 -0.035 0.000 2.327 236 Q HA 0.631 4.969 4.340 -0.004 0.000 0.270 236 Q C -1.529 174.443 176.000 -0.047 0.000 1.022 236 Q CA -0.243 55.533 55.803 -0.044 0.000 0.773 236 Q CB 0.857 29.561 28.738 -0.057 0.000 1.251 236 Q HN 0.743 nan 8.270 nan 0.000 0.457 237 I N 3.335 123.877 120.570 -0.046 0.000 2.382 237 I HA 0.468 4.636 4.170 -0.004 0.000 0.286 237 I C 0.111 176.195 176.117 -0.056 0.000 1.002 237 I CA -0.546 60.722 61.300 -0.054 0.000 1.135 237 I CB 1.676 39.648 38.000 -0.047 0.000 1.288 237 I HN 0.670 nan 8.210 nan 0.000 0.448 238 A N 4.873 127.648 122.820 -0.074 0.000 2.249 238 A HA 0.416 4.733 4.320 -0.004 0.000 0.281 238 A C -0.189 177.342 177.584 -0.088 0.000 1.127 238 A CA -0.301 51.697 52.037 -0.066 0.000 0.833 238 A CB 0.067 19.000 19.000 -0.113 0.000 1.140 238 A HN 0.861 nan 8.150 nan 0.000 0.502 239 H N -1.536 117.501 119.070 -0.056 0.000 2.897 239 H HA 0.357 4.911 4.556 -0.003 0.000 0.347 239 H C 0.192 175.473 175.328 -0.078 0.000 1.068 239 H CA 0.499 56.508 56.048 -0.065 0.000 1.426 239 H CB -0.203 29.527 29.762 -0.054 0.000 1.410 239 H HN 0.767 nan 8.280 nan 0.000 0.597 240 N N -0.701 117.972 118.700 -0.045 0.000 2.800 240 N HA -0.201 4.537 4.740 -0.004 0.000 0.250 240 N C -1.118 174.310 175.510 -0.137 0.000 1.078 240 N CA 0.656 53.654 53.050 -0.087 0.000 0.804 240 N CB -1.128 37.312 38.487 -0.079 0.000 1.135 240 N HN 0.364 nan 8.380 nan 0.000 0.565 241 V N 0.872 120.706 119.914 -0.133 0.000 2.607 241 V HA 0.463 4.580 4.120 -0.004 0.000 0.289 241 V C 0.597 176.642 176.094 -0.083 0.000 1.053 241 V CA -0.340 61.886 62.300 -0.124 0.000 0.996 241 V CB 1.829 33.580 31.823 -0.120 0.000 0.995 241 V HN -0.027 nan 8.190 nan 0.000 0.476 242 V N 6.020 125.889 119.914 -0.075 0.000 2.482 242 V HA 0.486 4.604 4.120 -0.004 0.000 0.295 242 V C -0.405 175.658 176.094 -0.053 0.000 1.026 242 V CA -0.308 61.958 62.300 -0.057 0.000 0.856 242 V CB 1.704 33.497 31.823 -0.050 0.000 1.001 242 V HN 0.649 nan 8.190 nan 0.000 0.424 243 I N 4.408 124.949 120.570 -0.049 0.000 2.390 243 I HA 0.476 4.644 4.170 -0.004 0.000 0.283 243 I C 1.050 177.136 176.117 -0.052 0.000 1.016 243 I CA -0.350 60.921 61.300 -0.048 0.000 1.151 243 I CB 1.643 39.615 38.000 -0.047 0.000 1.293 243 I HN 0.703 nan 8.210 nan 0.000 0.458 244 G N 4.502 113.270 108.800 -0.053 0.000 2.636 244 G HA2 0.070 4.028 3.960 -0.004 0.000 0.246 244 G HA3 0.070 4.028 3.960 -0.004 0.000 0.246 244 G C -0.101 174.734 174.900 -0.109 0.000 1.216 244 G CA -0.474 44.586 45.100 -0.066 0.000 0.854 244 G HN 0.589 nan 8.290 nan 0.000 0.572 245 D N 0.826 121.144 120.400 -0.137 0.000 2.583 245 D HA -0.075 4.563 4.640 -0.004 0.000 0.232 245 D C 0.770 176.870 176.300 -0.334 0.000 1.128 245 D CA 0.743 54.624 54.000 -0.199 0.000 0.859 245 D CB 0.313 40.995 40.800 -0.197 0.000 1.169 245 D HN 0.482 nan 8.370 nan 0.000 0.481 246 N N 0.091 118.634 118.700 -0.262 0.000 2.782 246 N HA -0.165 4.572 4.740 -0.004 0.000 0.251 246 N C -0.315 175.077 175.510 -0.197 0.000 1.101 246 N CA 0.786 53.668 53.050 -0.281 0.000 0.764 246 N CB -1.388 36.766 38.487 -0.555 0.000 1.122 246 N HN 0.365 nan 8.380 nan 0.000 0.561 247 T N 0.685 115.159 114.554 -0.134 0.000 2.910 247 T HA 0.569 4.917 4.350 -0.004 0.000 0.293 247 T C 0.459 175.141 174.700 -0.030 0.000 1.015 247 T CA 0.104 62.168 62.100 -0.061 0.000 1.094 247 T CB 1.468 70.305 68.868 -0.050 0.000 0.968 247 T HN 0.324 nan 8.240 nan 0.000 0.521 248 A N 2.570 125.388 122.820 -0.003 0.000 2.331 248 A HA 0.711 5.029 4.320 -0.004 0.000 0.320 248 A C -0.900 176.687 177.584 0.005 0.000 1.138 248 A CA -0.599 51.440 52.037 0.004 0.000 0.790 248 A CB 1.040 20.051 19.000 0.019 0.000 1.206 248 A HN 0.645 nan 8.150 nan 0.000 0.470 249 V N 2.219 122.133 119.914 0.000 0.000 2.407 249 V HA 0.638 4.756 4.120 -0.004 0.000 0.291 249 V C 0.700 176.795 176.094 0.001 0.000 1.018 249 V CA -0.299 62.000 62.300 -0.001 0.000 0.842 249 V CB 0.965 32.782 31.823 -0.010 0.000 0.996 249 V HN 1.233 nan 8.190 nan 0.000 0.426 250 A N 3.580 126.403 122.820 0.004 0.000 2.249 250 A HA 0.775 5.092 4.320 -0.004 0.000 0.281 250 A C 0.980 178.563 177.584 -0.001 0.000 1.127 250 A CA 0.164 52.204 52.037 0.004 0.000 0.833 250 A CB 0.033 19.038 19.000 0.007 0.000 1.140 250 A HN 1.224 nan 8.150 nan 0.000 0.502 251 G N -1.585 107.214 108.800 -0.002 0.000 2.321 251 G HA2 0.487 4.445 3.960 -0.004 0.000 0.237 251 G HA3 0.487 4.445 3.960 -0.004 0.000 0.237 251 G C 1.152 176.047 174.900 -0.009 0.000 1.282 251 G CA 0.626 45.723 45.100 -0.006 0.000 0.886 251 G HN 2.289 nan 8.290 nan 0.000 0.528 252 G N 0.425 109.218 108.800 -0.012 0.000 2.225 252 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.267 252 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.267 252 G C 0.462 175.351 174.900 -0.018 0.000 1.024 252 G CA 0.228 45.318 45.100 -0.016 0.000 0.784 252 G HN 1.145 nan 8.290 nan 0.000 0.507 253 V N 1.009 120.913 119.914 -0.016 0.000 2.963 253 V HA 0.356 4.474 4.120 -0.004 0.000 0.306 253 V C 0.936 177.015 176.094 -0.026 0.000 1.077 253 V CA -0.155 62.133 62.300 -0.018 0.000 1.124 253 V CB 1.317 33.130 31.823 -0.016 0.000 0.987 253 V HN 0.275 nan 8.190 nan 0.000 0.487 254 I N 4.738 125.291 120.570 -0.029 0.000 2.418 254 I HA 0.462 4.630 4.170 -0.004 0.000 0.287 254 I C -0.233 175.859 176.117 -0.042 0.000 1.008 254 I CA -0.425 60.852 61.300 -0.039 0.000 1.104 254 I CB 1.484 39.460 38.000 -0.040 0.000 1.264 254 I HN 0.552 nan 8.210 nan 0.000 0.438 255 M N 4.994 124.564 119.600 -0.051 0.000 2.125 255 M HA 0.567 5.045 4.480 -0.004 0.000 0.321 255 M C 0.273 176.526 176.300 -0.078 0.000 0.983 255 M CA -0.451 54.812 55.300 -0.062 0.000 0.934 255 M CB 2.018 34.579 32.600 -0.065 0.000 1.542 255 M HN 0.671 nan 8.290 nan 0.000 0.424 256 A N 2.496 125.271 122.820 -0.076 0.000 2.386 256 A HA 0.639 4.957 4.320 -0.004 0.000 0.246 256 A C 0.729 178.208 177.584 -0.174 0.000 1.089 256 A CA -0.202 51.784 52.037 -0.086 0.000 0.790 256 A CB 0.006 18.982 19.000 -0.039 0.000 1.042 256 A HN 0.929 nan 8.150 nan 0.000 0.497 257 G N -0.507 108.144 108.800 -0.248 0.000 2.391 257 G HA2 0.394 4.352 3.960 -0.004 0.000 0.234 257 G HA3 0.394 4.352 3.960 -0.004 0.000 0.234 257 G C 0.621 175.174 174.900 -0.579 0.000 1.284 257 G CA 0.665 45.443 45.100 -0.537 0.000 0.873 257 G HN 1.710 nan 8.290 nan 0.000 0.549 258 S N -1.189 114.186 115.700 -0.541 0.000 3.635 258 S HA -0.209 4.259 4.470 -0.004 0.000 0.328 258 S C 0.295 174.695 174.600 -0.333 0.000 1.135 258 S CA 0.838 58.755 58.200 -0.473 0.000 0.942 258 S CB -1.422 61.317 63.200 -0.768 0.000 0.930 258 S HN 1.124 nan 8.310 nan 0.000 0.512 259 L N 1.698 122.779 121.223 -0.237 0.000 2.350 259 L HA 0.645 4.983 4.340 -0.004 0.000 0.275 259 L C 0.032 176.839 176.870 -0.106 0.000 1.099 259 L CA 0.407 55.163 54.840 -0.141 0.000 0.808 259 L CB 0.900 42.891 42.059 -0.114 0.000 1.149 259 L HN 0.169 nan 8.230 nan 0.000 0.442 260 K N 6.022 126.376 120.400 -0.076 0.000 2.358 260 K HA 0.563 4.881 4.320 -0.004 0.000 0.260 260 K C -1.547 175.025 176.600 -0.047 0.000 0.956 260 K CA -0.501 55.752 56.287 -0.058 0.000 0.834 260 K CB 0.831 33.304 32.500 -0.045 0.000 1.102 260 K HN 0.727 nan 8.250 nan 0.000 0.431 261 I N 3.481 124.025 120.570 -0.043 0.000 2.406 261 I HA 0.320 4.488 4.170 -0.004 0.000 0.290 261 I C 0.884 176.986 176.117 -0.025 0.000 0.999 261 I CA -1.035 60.244 61.300 -0.034 0.000 1.124 261 I CB 1.850 39.829 38.000 -0.035 0.000 1.289 261 I HN 0.722 nan 8.210 nan 0.000 0.441 262 G N 5.017 113.811 108.800 -0.011 0.000 2.570 262 G HA2 0.324 4.282 3.960 -0.004 0.000 0.276 262 G HA3 0.324 4.282 3.960 -0.004 0.000 0.276 262 G C -0.068 174.835 174.900 0.005 0.000 1.346 262 G CA -0.645 44.457 45.100 0.003 0.000 1.034 262 G HN 0.793 nan 8.290 nan 0.000 0.512 263 R N -2.406 118.104 120.500 0.017 0.000 2.528 263 R HA 0.386 4.724 4.340 -0.004 0.000 0.271 263 R C -0.666 175.670 176.300 0.061 0.000 1.056 263 R CA -0.671 55.412 56.100 -0.029 0.000 1.117 263 R CB 0.273 30.544 30.300 -0.047 0.000 1.085 263 R HN 0.638 nan 8.270 nan 0.000 0.530 264 Y N -1.754 118.549 120.300 0.005 0.000 3.589 264 Y HA -0.298 4.250 4.550 -0.003 0.000 0.218 264 Y C -0.420 175.488 175.900 0.013 0.000 1.234 264 Y CA 0.106 58.211 58.100 0.009 0.000 1.576 264 Y CB -2.246 36.221 38.460 0.011 0.000 1.487 264 Y HN 0.582 nan 8.280 nan 0.000 0.616 265 C N 1.059 120.416 119.300 0.095 0.000 2.351 265 C HA 0.758 5.216 4.460 -0.004 0.000 0.359 265 C C 0.719 175.744 174.990 0.059 0.000 1.193 265 C CA -0.767 58.295 59.018 0.074 0.000 2.270 265 C CB 1.310 29.074 27.740 0.041 0.000 2.369 265 C HN 0.420 nan 8.230 nan 0.000 0.553 266 M N 2.601 122.235 119.600 0.057 0.000 2.067 266 M HA 0.462 4.940 4.480 -0.004 0.000 0.286 266 M C -1.240 175.084 176.300 0.040 0.000 0.922 266 M CA 0.137 55.465 55.300 0.047 0.000 0.937 266 M CB 0.899 33.530 32.600 0.052 0.000 1.550 266 M HN 0.482 nan 8.290 nan 0.000 0.433 267 I N 2.663 123.248 120.570 0.026 0.000 2.359 267 I HA 0.400 4.568 4.170 -0.004 0.000 0.284 267 I C 0.905 177.032 176.117 0.016 0.000 1.018 267 I CA -0.613 60.699 61.300 0.020 0.000 1.173 267 I CB 1.447 39.451 38.000 0.007 0.000 1.326 267 I HN 0.710 nan 8.210 nan 0.000 0.462 268 G N 4.096 112.908 108.800 0.021 0.000 2.614 268 G HA2 0.342 4.300 3.960 -0.004 0.000 0.239 268 G HA3 0.342 4.300 3.960 -0.004 0.000 0.239 268 G C 0.553 175.458 174.900 0.009 0.000 1.240 268 G CA -0.317 44.792 45.100 0.016 0.000 0.842 268 G HN 0.741 nan 8.290 nan 0.000 0.584 269 G N -1.116 107.687 108.800 0.006 0.000 2.474 269 G HA2 0.496 4.454 3.960 -0.004 0.000 0.233 269 G HA3 0.496 4.454 3.960 -0.004 0.000 0.233 269 G C 1.238 176.137 174.900 -0.001 0.000 1.278 269 G CA 0.840 45.940 45.100 0.000 0.000 0.861 269 G HN 2.138 nan 8.290 nan 0.000 0.567 270 A N 1.066 123.883 122.820 -0.006 0.000 2.816 270 A HA -0.168 4.150 4.320 -0.004 0.000 0.270 270 A C 1.259 178.840 177.584 -0.005 0.000 1.413 270 A CA 1.230 53.263 52.037 -0.008 0.000 0.866 270 A CB -2.096 16.899 19.000 -0.009 0.000 1.032 270 A HN 1.487 nan 8.150 nan 0.000 0.642 271 S N -1.031 114.667 115.700 -0.003 0.000 2.576 271 S HA 0.473 4.941 4.470 -0.004 0.000 0.276 271 S C 0.256 174.851 174.600 -0.008 0.000 1.339 271 S CA 0.186 58.385 58.200 -0.001 0.000 1.039 271 S CB 1.590 64.791 63.200 0.002 0.000 0.902 271 S HN 0.926 nan 8.310 nan 0.000 0.516 272 V N 3.884 123.793 119.914 -0.007 0.000 2.531 272 V HA 0.478 4.596 4.120 -0.004 0.000 0.301 272 V C -0.497 175.588 176.094 -0.014 0.000 1.034 272 V CA -0.506 61.786 62.300 -0.013 0.000 0.865 272 V CB 1.260 33.078 31.823 -0.009 0.000 0.995 272 V HN 0.741 nan 8.190 nan 0.000 0.424 273 I N 3.618 124.175 120.570 -0.022 0.000 2.410 273 I HA 0.374 4.542 4.170 -0.004 0.000 0.286 273 I C 0.063 176.164 176.117 -0.026 0.000 1.009 273 I CA -0.644 60.641 61.300 -0.026 0.000 1.111 273 I CB 1.762 39.741 38.000 -0.035 0.000 1.262 273 I HN 0.542 nan 8.210 nan 0.000 0.443 274 N N 3.777 122.468 118.700 -0.014 0.000 2.329 274 N HA 0.073 4.811 4.740 -0.004 0.000 0.237 274 N C 0.244 175.751 175.510 -0.005 0.000 1.258 274 N CA 0.582 53.632 53.050 0.001 0.000 0.866 274 N CB 0.977 39.471 38.487 0.011 0.000 1.102 274 N HN 0.785 nan 8.380 nan 0.000 0.440 275 G N 0.498 109.311 108.800 0.023 0.000 2.588 275 G HA2 0.203 4.160 3.960 -0.004 0.000 0.281 275 G HA3 0.203 4.160 3.960 -0.004 0.000 0.281 275 G C -0.814 174.131 174.900 0.074 0.000 1.236 275 G CA -0.326 44.769 45.100 -0.009 0.000 0.969 275 G HN 0.904 nan 8.290 nan 0.000 0.504 276 H N -1.720 117.322 119.070 -0.045 0.000 2.680 276 H HA -0.152 4.402 4.556 -0.003 0.000 0.328 276 H C 0.114 175.426 175.328 -0.027 0.000 1.139 276 H CA 1.346 57.375 56.048 -0.032 0.000 1.124 276 H CB -1.135 28.617 29.762 -0.016 0.000 1.584 276 H HN 0.445 nan 8.280 nan 0.000 0.410 277 M N 0.216 119.826 119.600 0.017 0.000 2.732 277 M HA 0.272 4.750 4.480 -0.004 0.000 0.272 277 M C -1.135 175.150 176.300 -0.025 0.000 1.203 277 M CA -0.456 54.845 55.300 0.003 0.000 0.841 277 M CB 3.162 35.758 32.600 -0.007 0.000 1.685 277 M HN 0.282 nan 8.290 nan 0.000 0.492 278 E N 1.508 121.692 120.200 -0.026 0.000 2.222 278 E HA 0.646 4.994 4.350 -0.004 0.000 0.267 278 E C -1.839 174.733 176.600 -0.046 0.000 0.884 278 E CA -0.523 55.857 56.400 -0.033 0.000 0.764 278 E CB 1.856 31.543 29.700 -0.022 0.000 1.169 278 E HN 0.547 nan 8.360 nan 0.000 0.413 279 I N 5.060 125.601 120.570 -0.048 0.000 2.382 279 I HA 0.246 4.414 4.170 -0.004 0.000 0.286 279 I C 0.431 176.528 176.117 -0.034 0.000 1.002 279 I CA -0.905 60.360 61.300 -0.060 0.000 1.135 279 I CB 0.766 38.727 38.000 -0.064 0.000 1.288 279 I HN 0.719 nan 8.210 nan 0.000 0.448 280 C N 2.850 122.133 119.300 -0.028 0.000 2.713 280 C HA 0.280 4.738 4.460 -0.004 0.000 0.330 280 C C 0.545 175.549 174.990 0.024 0.000 1.416 280 C CA -0.786 58.233 59.018 0.001 0.000 2.351 280 C CB -0.183 27.563 27.740 0.009 0.000 2.388 280 C HN 0.620 nan 8.230 nan 0.000 0.729 281 D N 0.377 120.804 120.400 0.044 0.000 2.419 281 D HA 0.183 4.821 4.640 -0.004 0.000 0.236 281 D C 0.316 176.667 176.300 0.085 0.000 1.165 281 D CA 0.653 54.700 54.000 0.077 0.000 0.882 281 D CB 0.097 40.953 40.800 0.094 0.000 1.201 281 D HN 0.715 nan 8.370 nan 0.000 0.443 282 K N -1.262 119.207 120.400 0.115 0.000 3.096 282 K HA -0.145 4.173 4.320 -0.004 0.000 0.266 282 K C -1.012 175.650 176.600 0.104 0.000 1.043 282 K CA 0.036 56.384 56.287 0.102 0.000 0.758 282 K CB -1.426 31.109 32.500 0.059 0.000 1.260 282 K HN 0.138 nan 8.250 nan 0.000 0.481 283 V N 0.978 120.953 119.914 0.102 0.000 2.427 283 V HA 0.244 4.362 4.120 -0.004 0.000 0.286 283 V C 0.626 176.792 176.094 0.120 0.000 1.034 283 V CA -0.375 62.004 62.300 0.131 0.000 0.893 283 V CB 1.931 33.792 31.823 0.064 0.000 0.982 283 V HN 0.187 nan 8.190 nan 0.000 0.452 284 T N 4.396 119.044 114.554 0.157 0.000 2.797 284 T HA 0.555 4.903 4.350 -0.004 0.000 0.279 284 T C -0.460 174.333 174.700 0.155 0.000 0.991 284 T CA -0.309 61.862 62.100 0.117 0.000 0.979 284 T CB 1.540 70.457 68.868 0.082 0.000 0.943 284 T HN 0.351 nan 8.240 nan 0.000 0.444 285 V N 4.545 124.521 119.914 0.104 0.000 2.350 285 V HA 0.363 4.481 4.120 -0.004 0.000 0.285 285 V C 0.937 177.072 176.094 0.068 0.000 1.014 285 V CA -0.998 61.364 62.300 0.104 0.000 0.831 285 V CB 1.383 33.243 31.823 0.062 0.000 1.000 285 V HN 1.132 nan 8.190 nan 0.000 0.433 286 T N 2.659 117.252 114.554 0.065 0.000 2.795 286 T HA 0.342 4.690 4.350 -0.004 0.000 0.314 286 T C 0.840 175.559 174.700 0.033 0.000 1.069 286 T CA 0.150 62.274 62.100 0.040 0.000 1.071 286 T CB 0.818 69.704 68.868 0.031 0.000 0.988 286 T HN 0.928 nan 8.240 nan 0.000 0.543 287 G N 0.522 109.335 108.800 0.022 0.000 2.554 287 G HA2 0.361 4.319 3.960 -0.004 0.000 0.238 287 G HA3 0.361 4.319 3.960 -0.004 0.000 0.238 287 G C 0.545 175.454 174.900 0.015 0.000 1.259 287 G CA -0.530 44.580 45.100 0.015 0.000 0.843 287 G HN 1.099 nan 8.290 nan 0.000 0.582 288 M N -0.435 119.171 119.600 0.010 0.000 2.503 288 M HA -0.165 4.313 4.480 -0.004 0.000 0.199 288 M C 1.131 177.441 176.300 0.017 0.000 0.466 288 M CA 0.437 55.743 55.300 0.009 0.000 0.510 288 M CB -1.247 31.357 32.600 0.007 0.000 1.858 288 M HN 0.824 nan 8.290 nan 0.000 0.799 289 G N 1.371 110.183 108.800 0.020 0.000 2.340 289 G HA2 0.305 4.262 3.960 -0.004 0.000 0.245 289 G HA3 0.305 4.262 3.960 -0.004 0.000 0.245 289 G C -0.105 174.805 174.900 0.017 0.000 1.294 289 G CA -0.402 44.714 45.100 0.027 0.000 0.896 289 G HN 0.487 nan 8.290 nan 0.000 0.522 290 M N 4.252 123.864 119.600 0.021 0.000 2.208 290 M HA 0.352 4.830 4.480 -0.004 0.000 0.352 290 M C -0.972 175.334 176.300 0.010 0.000 1.137 290 M CA -0.544 54.765 55.300 0.015 0.000 1.091 290 M CB 0.698 33.310 32.600 0.020 0.000 1.309 290 M HN 0.135 nan 8.290 nan 0.000 0.408 291 V N 7.511 127.424 119.914 -0.002 0.000 2.334 291 V HA 0.215 4.333 4.120 -0.004 0.000 0.267 291 V C 0.726 176.810 176.094 -0.015 0.000 1.040 291 V CA -0.231 62.059 62.300 -0.017 0.000 0.866 291 V CB 0.740 32.543 31.823 -0.033 0.000 1.019 291 V HN 1.032 nan 8.190 nan 0.000 0.468 292 M N 2.785 122.378 119.600 -0.011 0.000 2.279 292 M HA 0.498 4.976 4.480 -0.004 0.000 0.306 292 M C 0.509 176.805 176.300 -0.008 0.000 0.965 292 M CA 0.106 55.404 55.300 -0.004 0.000 1.038 292 M CB 0.792 33.396 32.600 0.007 0.000 1.636 292 M HN 0.344 nan 8.290 nan 0.000 0.574 293 R N 1.514 122.002 120.500 -0.020 0.000 2.778 293 R HA 0.663 5.000 4.340 -0.004 0.000 0.277 293 R C -2.717 173.552 176.300 -0.052 0.000 0.977 293 R CA -1.804 54.281 56.100 -0.025 0.000 0.950 293 R CB 0.906 31.196 30.300 -0.017 0.000 1.165 293 R HN -0.036 nan 8.270 nan 0.000 0.474 294 P HA 0.094 nan 4.420 nan 0.000 0.270 294 P C -0.656 176.581 177.300 -0.105 0.000 1.223 294 P CA 0.048 63.111 63.100 -0.063 0.000 0.785 294 P CB 0.558 32.236 31.700 -0.037 0.000 0.923 295 I N 1.451 121.936 120.570 -0.142 0.000 2.355 295 I HA 0.191 4.359 4.170 -0.004 0.000 0.288 295 I C 1.191 177.237 176.117 -0.118 0.000 0.999 295 I CA -0.188 60.978 61.300 -0.223 0.000 1.163 295 I CB 1.617 39.385 38.000 -0.388 0.000 1.316 295 I HN 0.405 nan 8.210 nan 0.000 0.454 296 T N 0.301 114.814 114.554 -0.069 0.000 2.990 296 T HA 0.256 4.604 4.350 -0.004 0.000 0.250 296 T C 0.545 175.258 174.700 0.021 0.000 1.041 296 T CA -0.041 62.050 62.100 -0.015 0.000 1.010 296 T CB 0.331 69.198 68.868 -0.002 0.000 1.003 296 T HN 0.329 nan 8.240 nan 0.000 0.499 297 E N 3.304 123.539 120.200 0.058 0.000 2.158 297 E HA 0.397 4.745 4.350 -0.004 0.000 0.271 297 E C -2.643 174.067 176.600 0.182 0.000 0.911 297 E CA -2.638 53.834 56.400 0.120 0.000 0.767 297 E CB 1.877 31.678 29.700 0.168 0.000 1.120 297 E HN 0.279 nan 8.360 nan 0.000 0.405 298 P HA 0.166 nan 4.420 nan 0.000 0.269 298 P C 0.277 177.691 177.300 0.191 0.000 1.211 298 P CA 0.255 63.443 63.100 0.148 0.000 0.781 298 P CB 0.744 32.491 31.700 0.078 0.000 0.877 299 G N -0.828 108.085 108.800 0.189 0.000 2.346 299 G HA2 0.169 4.127 3.960 -0.004 0.000 0.294 299 G HA3 0.169 4.127 3.960 -0.004 0.000 0.294 299 G C -1.757 173.160 174.900 0.029 0.000 1.294 299 G CA -0.656 44.468 45.100 0.039 0.000 0.962 299 G HN 0.435 nan 8.290 nan 0.000 0.508 300 V N 0.718 120.487 119.914 -0.240 0.000 2.398 300 V HA 0.709 4.827 4.120 -0.004 0.000 0.286 300 V C -0.900 174.972 176.094 -0.369 0.000 1.026 300 V CA -0.474 61.737 62.300 -0.149 0.000 0.868 300 V CB 0.903 32.662 31.823 -0.107 0.000 0.982 300 V HN 0.633 nan 8.190 nan 0.000 0.443 301 Y N 1.729 122.033 120.300 0.007 0.000 2.462 301 Y HA 0.744 5.291 4.550 -0.003 0.000 0.346 301 Y C 0.424 176.328 175.900 0.007 0.000 0.976 301 Y CA -0.501 57.603 58.100 0.007 0.000 1.044 301 Y CB 2.622 41.087 38.460 0.007 0.000 1.230 301 Y HN 0.647 nan 8.280 nan 0.000 0.455 302 S N 0.662 116.443 115.700 0.136 0.000 2.618 302 S HA 0.860 5.328 4.470 -0.004 0.000 0.277 302 S C -1.114 173.529 174.600 0.073 0.000 1.138 302 S CA -0.990 57.259 58.200 0.082 0.000 0.844 302 S CB 2.007 65.231 63.200 0.039 0.000 1.127 302 S HN 0.705 nan 8.310 nan 0.000 0.474 303 S N -0.600 115.132 115.700 0.054 0.000 2.643 303 S HA 0.960 5.428 4.470 -0.004 0.000 0.270 303 S C -0.285 174.338 174.600 0.038 0.000 1.166 303 S CA -0.364 57.864 58.200 0.046 0.000 0.815 303 S CB 1.101 64.329 63.200 0.046 0.000 1.139 303 S HN 2.365 nan 8.310 nan 0.000 0.472 304 G N -0.018 108.805 108.800 0.038 0.000 2.697 304 G HA2 0.196 4.154 3.960 -0.004 0.000 0.686 304 G HA3 0.196 4.154 3.960 -0.004 0.000 0.686 304 G C -1.394 173.532 174.900 0.044 0.000 1.179 304 G CA -0.637 44.486 45.100 0.039 0.000 0.765 304 G HN 0.957 nan 8.290 nan 0.000 0.649 305 I N 2.848 123.452 120.570 0.057 0.000 2.328 305 I HA 0.313 4.481 4.170 -0.004 0.000 0.287 305 I C -1.154 175.003 176.117 0.067 0.000 1.012 305 I CA -1.892 59.448 61.300 0.068 0.000 1.195 305 I CB 0.551 38.609 38.000 0.096 0.000 1.350 305 I HN 0.385 nan 8.210 nan 0.000 0.464 306 P HA 0.100 nan 4.420 nan 0.000 0.271 306 P C -0.145 177.182 177.300 0.045 0.000 1.238 306 P CA -0.602 62.520 63.100 0.036 0.000 0.794 306 P CB 0.511 32.228 31.700 0.029 0.000 0.959 307 L N 1.127 122.360 121.223 0.016 0.000 2.483 307 L HA 0.062 4.400 4.340 -0.004 0.000 0.276 307 L C 0.274 177.166 176.870 0.036 0.000 1.213 307 L CA 1.187 56.026 54.840 -0.001 0.000 0.843 307 L CB -0.146 41.897 42.059 -0.026 0.000 1.107 307 L HN 0.351 nan 8.230 nan 0.000 0.487 308 Q N 3.331 123.163 119.800 0.053 0.000 2.456 308 Q HA 0.476 4.814 4.340 -0.004 0.000 0.284 308 Q C -2.374 173.671 176.000 0.075 0.000 1.061 308 Q CA -1.916 53.941 55.803 0.090 0.000 0.799 308 Q CB 1.708 30.548 28.738 0.171 0.000 1.445 308 Q HN 0.441 nan 8.270 nan 0.000 0.411 309 P HA -0.103 nan 4.420 nan 0.000 0.264 309 P C 0.182 177.552 177.300 0.116 0.000 1.183 309 P CA 0.309 63.447 63.100 0.063 0.000 0.763 309 P CB 0.523 32.255 31.700 0.054 0.000 0.807 310 N N 3.148 121.903 118.700 0.092 0.000 2.094 310 N HA -0.245 4.493 4.740 -0.004 0.000 0.191 310 N C 1.550 177.193 175.510 0.223 0.000 1.023 310 N CA 1.444 54.589 53.050 0.160 0.000 0.857 310 N CB 0.024 38.561 38.487 0.084 0.000 1.013 310 N HN 0.385 nan 8.380 nan 0.000 0.426 311 K N 0.489 120.968 120.400 0.131 0.000 2.032 311 K HA -0.101 4.217 4.320 -0.004 0.000 0.209 311 K C 1.997 178.658 176.600 0.101 0.000 1.048 311 K CA 1.184 57.532 56.287 0.101 0.000 0.927 311 K CB 0.023 32.560 32.500 0.062 0.000 0.712 311 K HN 0.023 nan 8.250 nan 0.000 0.441 312 V N -0.079 119.903 119.914 0.112 0.000 2.453 312 V HA -0.195 3.923 4.120 -0.004 0.000 0.247 312 V C 1.811 177.968 176.094 0.105 0.000 1.048 312 V CA 1.637 63.990 62.300 0.087 0.000 1.049 312 V CB -0.448 31.423 31.823 0.081 0.000 0.672 312 V HN 0.547 nan 8.190 nan 0.000 0.457 313 W N 1.237 122.537 121.300 0.000 0.000 2.358 313 W HA -0.161 4.497 4.660 -0.003 0.000 0.303 313 W C 2.579 179.099 176.519 0.001 0.000 1.208 313 W CA 1.571 58.917 57.345 0.001 0.000 1.274 313 W CB -0.212 29.248 29.460 0.001 0.000 1.138 313 W HN 0.027 nan 8.180 nan 0.000 0.515 314 R N 0.255 120.741 120.500 -0.023 0.000 2.119 314 R HA -0.249 4.089 4.340 -0.004 0.000 0.246 314 R C 2.163 178.259 176.300 -0.341 0.000 1.146 314 R CA 2.081 58.013 56.100 -0.279 0.000 0.962 314 R CB -0.464 29.839 30.300 0.004 0.000 0.863 314 R HN -0.009 nan 8.270 nan 0.000 0.442 315 K N -0.200 120.087 120.400 -0.188 0.000 2.001 315 K HA -0.047 4.271 4.320 -0.004 0.000 0.208 315 K C 1.952 178.427 176.600 -0.209 0.000 1.048 315 K CA 1.935 58.130 56.287 -0.153 0.000 0.932 315 K CB -0.467 31.989 32.500 -0.074 0.000 0.715 315 K HN 0.027 nan 8.250 nan 0.000 0.437 316 T N 0.806 115.227 114.554 -0.223 0.000 2.665 316 T HA -0.209 4.139 4.350 -0.004 0.000 0.268 316 T C 1.784 176.299 174.700 -0.308 0.000 1.035 316 T CA 1.622 63.596 62.100 -0.211 0.000 1.151 316 T CB -0.646 68.144 68.868 -0.130 0.000 0.862 316 T HN 0.375 nan 8.240 nan 0.000 0.438 317 A N 1.773 124.236 122.820 -0.596 0.000 1.869 317 A HA -0.053 4.265 4.320 -0.004 0.000 0.218 317 A C 2.701 180.095 177.584 -0.315 0.000 1.203 317 A CA 2.427 54.125 52.037 -0.565 0.000 0.638 317 A CB -1.400 16.973 19.000 -1.044 0.000 0.831 317 A HN 0.554 nan 8.150 nan 0.000 0.450 318 A N -0.677 121.962 122.820 -0.301 0.000 1.908 318 A HA -0.062 4.256 4.320 -0.004 0.000 0.218 318 A C 2.214 179.723 177.584 -0.124 0.000 1.181 318 A CA 1.647 53.576 52.037 -0.180 0.000 0.627 318 A CB -0.625 18.282 19.000 -0.155 0.000 0.818 318 A HN 0.506 nan 8.150 nan 0.000 0.445 319 L N -0.742 120.408 121.223 -0.122 0.000 2.056 319 L HA -0.129 4.209 4.340 -0.004 0.000 0.207 319 L C 2.506 179.334 176.870 -0.070 0.000 1.078 319 L CA 0.893 55.683 54.840 -0.082 0.000 0.749 319 L CB -0.555 41.460 42.059 -0.073 0.000 0.901 319 L HN 0.239 nan 8.230 nan 0.000 0.433 320 V N -0.296 119.568 119.914 -0.084 0.000 2.343 320 V HA -0.302 3.816 4.120 -0.004 0.000 0.247 320 V C 2.451 178.516 176.094 -0.049 0.000 1.051 320 V CA 1.839 64.104 62.300 -0.059 0.000 1.036 320 V CB -0.392 31.395 31.823 -0.060 0.000 0.654 320 V HN 0.402 nan 8.190 nan 0.000 0.451 321 M N 0.206 119.768 119.600 -0.064 0.000 2.279 321 M HA -0.082 4.396 4.480 -0.004 0.000 0.264 321 M C 0.791 177.070 176.300 -0.036 0.000 1.062 321 M CA 1.210 56.483 55.300 -0.045 0.000 1.099 321 M CB -0.257 32.310 32.600 -0.054 0.000 1.394 321 M HN 0.340 nan 8.290 nan 0.000 0.426 322 N N 0.268 118.943 118.700 -0.041 0.000 2.380 322 N HA 0.176 4.914 4.740 -0.004 0.000 0.255 322 N C 0.870 176.364 175.510 -0.026 0.000 1.158 322 N CA 0.107 53.139 53.050 -0.031 0.000 0.878 322 N CB 0.019 38.486 38.487 -0.034 0.000 1.138 322 N HN 0.362 nan 8.380 nan 0.000 0.509 323 I N -0.260 120.295 120.570 -0.024 0.000 2.614 323 I HA -0.208 3.960 4.170 -0.004 0.000 0.258 323 I C 1.651 177.760 176.117 -0.013 0.000 1.189 323 I CA 1.129 62.417 61.300 -0.019 0.000 1.462 323 I CB 0.318 38.308 38.000 -0.016 0.000 1.092 323 I HN -0.051 nan 8.210 nan 0.000 0.442 324 D N 1.090 121.483 120.400 -0.012 0.000 2.117 324 D HA -0.217 4.421 4.640 -0.004 0.000 0.197 324 D C 1.669 177.964 176.300 -0.009 0.000 0.987 324 D CA 1.411 55.406 54.000 -0.008 0.000 0.829 324 D CB -0.045 40.751 40.800 -0.007 0.000 0.961 324 D HN 0.331 nan 8.370 nan 0.000 0.460 325 D N -0.498 119.896 120.400 -0.012 0.000 2.178 325 D HA -0.127 4.511 4.640 -0.004 0.000 0.201 325 D C 2.013 178.307 176.300 -0.011 0.000 0.980 325 D CA 0.970 54.964 54.000 -0.011 0.000 0.842 325 D CB -0.358 40.434 40.800 -0.014 0.000 0.948 325 D HN 0.506 nan 8.370 nan 0.000 0.472 326 M N -1.591 118.001 119.600 -0.013 0.000 2.495 326 M HA 0.257 4.735 4.480 -0.004 0.000 0.237 326 M C 1.688 177.983 176.300 -0.009 0.000 1.131 326 M CA 0.440 55.733 55.300 -0.012 0.000 1.032 326 M CB 0.774 33.365 32.600 -0.015 0.000 1.513 326 M HN -0.228 nan 8.290 nan 0.000 0.488 327 S N 1.203 116.898 115.700 -0.008 0.000 2.406 327 S HA 0.044 4.512 4.470 -0.004 0.000 0.224 327 S C 1.810 176.408 174.600 -0.005 0.000 1.030 327 S CA 0.884 59.080 58.200 -0.005 0.000 0.958 327 S CB 0.092 63.289 63.200 -0.004 0.000 0.811 327 S HN 0.592 nan 8.310 nan 0.000 0.489 328 K N 0.761 121.158 120.400 -0.005 0.000 1.984 328 K HA 0.029 4.346 4.320 -0.004 0.000 0.209 328 K C 2.399 178.996 176.600 -0.005 0.000 1.046 328 K CA 1.263 57.547 56.287 -0.004 0.000 0.934 328 K CB -0.244 32.253 32.500 -0.005 0.000 0.717 328 K HN 0.223 nan 8.250 nan 0.000 0.438 329 R N 0.726 121.223 120.500 -0.006 0.000 2.211 329 R HA -0.158 4.180 4.340 -0.004 0.000 0.240 329 R C 2.265 178.562 176.300 -0.005 0.000 1.144 329 R CA 0.881 56.977 56.100 -0.006 0.000 0.992 329 R CB -0.305 29.991 30.300 -0.007 0.000 0.869 329 R HN 0.146 nan 8.270 nan 0.000 0.462 330 L N 1.023 122.243 121.223 -0.005 0.000 2.049 330 L HA -0.090 4.248 4.340 -0.004 0.000 0.203 330 L C 2.160 179.028 176.870 -0.003 0.000 1.074 330 L CA 1.816 56.653 54.840 -0.004 0.000 0.749 330 L CB -0.355 41.701 42.059 -0.004 0.000 0.907 330 L HN -0.092 nan 8.230 nan 0.000 0.439 331 K N -1.082 119.317 120.400 -0.003 0.000 2.057 331 K HA -0.171 4.147 4.320 -0.004 0.000 0.206 331 K C 2.329 178.928 176.600 -0.002 0.000 1.050 331 K CA 1.356 57.642 56.287 -0.002 0.000 0.935 331 K CB -0.306 32.193 32.500 -0.002 0.000 0.715 331 K HN 0.403 nan 8.250 nan 0.000 0.439 332 S N 0.170 115.869 115.700 -0.003 0.000 2.420 332 S HA -0.098 4.370 4.470 -0.004 0.000 0.237 332 S C 1.597 176.196 174.600 -0.003 0.000 1.023 332 S CA 0.955 59.153 58.200 -0.003 0.000 0.991 332 S CB -0.055 63.143 63.200 -0.003 0.000 0.792 332 S HN 0.302 nan 8.310 nan 0.000 0.488 333 L N 0.636 121.858 121.223 -0.003 0.000 2.556 333 L HA 0.350 4.688 4.340 -0.004 0.000 0.226 333 L C 2.264 179.133 176.870 -0.002 0.000 1.089 333 L CA 0.750 55.588 54.840 -0.003 0.000 0.864 333 L CB -1.042 41.015 42.059 -0.003 0.000 1.067 333 L HN 0.433 nan 8.230 nan 0.000 0.477 334 E N 0.395 120.594 120.200 -0.002 0.000 2.106 334 E HA -0.182 4.166 4.350 -0.004 0.000 0.192 334 E C 2.149 178.748 176.600 -0.002 0.000 0.984 334 E CA 0.886 57.285 56.400 -0.002 0.000 0.806 334 E CB 0.280 29.979 29.700 -0.002 0.000 0.750 334 E HN 0.325 nan 8.360 nan 0.000 0.458 335 R N 0.496 120.995 120.500 -0.002 0.000 2.081 335 R HA -0.133 4.205 4.340 -0.004 0.000 0.235 335 R C 2.472 178.771 176.300 -0.001 0.000 1.131 335 R CA 1.548 57.647 56.100 -0.001 0.000 0.960 335 R CB -0.222 30.077 30.300 -0.001 0.000 0.856 335 R HN 0.018 nan 8.270 nan 0.000 0.436 336 K N 0.777 121.176 120.400 -0.002 0.000 2.074 336 K HA -0.180 4.138 4.320 -0.004 0.000 0.209 336 K C 1.891 178.490 176.600 -0.001 0.000 1.048 336 K CA 1.690 57.976 56.287 -0.002 0.000 0.926 336 K CB -0.068 32.430 32.500 -0.002 0.000 0.713 336 K HN -0.001 nan 8.250 nan 0.000 0.444 337 V N 2.096 122.009 119.914 -0.002 0.000 2.261 337 V HA -0.227 3.891 4.120 -0.004 0.000 0.246 337 V C 1.571 177.664 176.094 -0.001 0.000 1.047 337 V CA 1.946 64.245 62.300 -0.001 0.000 1.015 337 V CB -0.520 31.302 31.823 -0.002 0.000 0.642 337 V HN 0.432 nan 8.190 nan 0.000 0.446 338 N N -0.309 118.390 118.700 -0.001 0.000 2.501 338 N HA -0.066 4.672 4.740 -0.004 0.000 0.195 338 N C 1.499 177.009 175.510 -0.001 0.000 1.213 338 N CA 0.501 53.550 53.050 -0.001 0.000 0.864 338 N CB 0.347 38.833 38.487 -0.001 0.000 0.999 338 N HN 0.624 nan 8.380 nan 0.000 0.454 339 Q N -0.505 119.294 119.800 -0.001 0.000 2.322 339 Q HA 0.153 4.491 4.340 -0.004 0.000 0.250 339 Q C 0.579 176.578 176.000 -0.001 0.000 0.853 339 Q CA 0.030 55.833 55.803 -0.001 0.000 0.951 339 Q CB 0.557 29.295 28.738 -0.001 0.000 1.114 339 Q HN 0.023 nan 8.270 nan 0.000 0.523 340 Q N 1.352 121.151 119.800 -0.001 0.000 2.322 340 Q HA 0.090 4.428 4.340 -0.004 0.000 0.203 340 Q C -0.726 175.274 176.000 -0.001 0.000 0.923 340 Q CA 0.305 56.107 55.803 -0.001 0.000 0.949 340 Q CB 0.271 29.008 28.738 -0.001 0.000 1.039 340 Q HN 0.304 nan 8.270 nan 0.000 0.496 341 D N 0.000 120.399 120.400 -0.001 0.000 6.856 341 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 341 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683