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 2gfk_1_A DATA FIRST_RESID 24 DATA SEQUENCE EVPLPQLRAY TVDASWLQPM APLQIADHTW QIGTXXXXXX XXXEDLTALL DATA SEQUENCE VQTPDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHADHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFXM AGHTPGSTAW TWTDTRNGKP VRIAYADSLX DATA SEQUENCE XSAPGYQLQG NPRYPHLIED YRRSFATVRA LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARXXXXXXX XXXXXAGAKA LTcKAYADAA EQKFDGQLAK ETAG 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.601 176.600 0.002 0.000 1.382 24 E CA 0.000 56.401 56.400 0.002 0.000 0.976 24 E CB 0.000 29.701 29.700 0.002 0.000 0.812 25 V N 3.851 123.767 119.914 0.002 0.000 2.384 25 V HA 0.511 4.631 4.120 -0.001 0.000 0.287 25 V C -1.481 174.615 176.094 0.003 0.000 1.020 25 V CA -1.189 61.112 62.300 0.003 0.000 0.850 25 V CB 1.154 32.978 31.823 0.003 0.000 0.987 25 V HN 0.522 nan 8.190 nan 0.000 0.436 26 P HA 0.514 nan 4.420 nan 0.000 0.279 26 P C -0.603 176.700 177.300 0.005 0.000 1.276 26 P CA -0.707 62.395 63.100 0.004 0.000 0.801 26 P CB 1.040 32.741 31.700 0.003 0.000 1.127 27 L N 0.963 122.189 121.223 0.005 0.000 2.452 27 L HA 0.256 4.595 4.340 -0.001 0.000 0.267 27 L C -1.504 175.371 176.870 0.007 0.000 1.188 27 L CA -1.722 53.122 54.840 0.007 0.000 0.821 27 L CB -0.591 41.472 42.059 0.008 0.000 1.102 27 L HN 0.377 nan 8.230 nan 0.000 0.470 28 P HA 0.082 nan 4.420 nan 0.000 0.272 28 P C -0.976 176.329 177.300 0.009 0.000 1.223 28 P CA -0.543 62.562 63.100 0.008 0.000 0.784 28 P CB 0.533 32.239 31.700 0.010 0.000 0.923 29 Q N 0.678 120.482 119.800 0.007 0.000 2.492 29 Q HA 0.193 4.532 4.340 -0.001 0.000 0.238 29 Q C 0.343 176.349 176.000 0.010 0.000 1.045 29 Q CA -0.258 55.548 55.803 0.006 0.000 0.934 29 Q CB 0.191 28.930 28.738 0.002 0.000 1.276 29 Q HN 0.431 nan 8.270 nan 0.000 0.521 30 L N 1.570 122.800 121.223 0.012 0.000 2.456 30 L HA 0.118 4.457 4.340 -0.001 0.000 0.272 30 L C 0.392 177.270 176.870 0.014 0.000 1.189 30 L CA 0.315 55.166 54.840 0.018 0.000 0.846 30 L CB 0.136 42.207 42.059 0.021 0.000 1.111 30 L HN 0.294 nan 8.230 nan 0.000 0.475 31 R N 2.350 122.864 120.500 0.023 0.000 2.343 31 R HA 0.578 4.918 4.340 -0.001 0.000 0.320 31 R C -0.436 175.877 176.300 0.023 0.000 0.956 31 R CA -0.534 55.575 56.100 0.016 0.000 0.836 31 R CB 1.568 31.880 30.300 0.021 0.000 1.151 31 R HN 0.698 nan 8.270 nan 0.000 0.450 32 A N 3.169 125.975 122.820 -0.024 0.000 2.401 32 A HA 0.232 4.551 4.320 -0.001 0.000 0.259 32 A C -0.514 177.030 177.584 -0.065 0.000 1.103 32 A CA -0.472 51.508 52.037 -0.095 0.000 0.789 32 A CB -0.085 18.809 19.000 -0.178 0.000 1.035 32 A HN 0.714 nan 8.150 nan 0.000 0.491 33 Y N 1.270 121.554 120.300 -0.027 0.000 2.569 33 Y HA 0.442 4.992 4.550 0.000 0.000 0.332 33 Y C 0.682 176.545 175.900 -0.062 0.000 1.120 33 Y CA -0.468 57.599 58.100 -0.054 0.000 1.416 33 Y CB -0.688 37.735 38.460 -0.061 0.000 1.210 33 Y HN 0.578 nan 8.280 nan 0.000 0.528 34 T N 2.199 116.742 114.554 -0.019 0.000 2.925 34 T HA 0.757 5.106 4.350 -0.001 0.000 0.285 34 T C -0.146 174.465 174.700 -0.147 0.000 1.021 34 T CA -0.538 61.509 62.100 -0.089 0.000 1.042 34 T CB 1.567 70.379 68.868 -0.094 0.000 1.037 34 T HN 1.037 nan 8.240 nan 0.000 0.481 35 V N -1.545 118.244 119.914 -0.208 0.000 3.141 35 V HA 0.649 4.769 4.120 -0.001 0.000 0.312 35 V C -0.859 174.974 176.094 -0.435 0.000 1.157 35 V CA -1.319 60.698 62.300 -0.473 0.000 1.041 35 V CB 1.574 33.107 31.823 -0.483 0.000 1.071 35 V HN 0.815 nan 8.190 nan 0.000 0.441 36 D N 1.094 121.078 120.400 -0.692 0.000 2.449 36 D HA 0.377 5.017 4.640 -0.001 0.000 0.236 36 D C 1.248 177.472 176.300 -0.126 0.000 1.149 36 D CA 0.825 54.613 54.000 -0.354 0.000 0.878 36 D CB 1.604 42.222 40.800 -0.304 0.000 1.198 36 D HN 0.940 nan 8.370 nan 0.000 0.446 37 A N 2.026 124.831 122.820 -0.026 0.000 1.940 37 A HA -0.225 4.094 4.320 -0.001 0.000 0.219 37 A C 2.099 179.752 177.584 0.116 0.000 1.176 37 A CA 2.276 54.334 52.037 0.035 0.000 0.631 37 A CB -0.724 18.290 19.000 0.024 0.000 0.814 37 A HN 0.596 nan 8.150 nan 0.000 0.446 38 S N -1.701 114.104 115.700 0.175 0.000 2.419 38 S HA -0.209 4.260 4.470 -0.001 0.000 0.233 38 S C 1.560 176.366 174.600 0.343 0.000 1.016 38 S CA 1.291 59.634 58.200 0.239 0.000 0.974 38 S CB -0.728 62.620 63.200 0.248 0.000 0.786 38 S HN 0.664 nan 8.310 nan 0.000 0.492 39 W N 1.458 122.795 121.300 0.062 0.000 2.465 39 W HA 0.339 4.999 4.660 0.000 0.000 0.268 39 W C 1.549 178.090 176.519 0.036 0.000 1.242 39 W CA -0.087 57.300 57.345 0.070 0.000 1.248 39 W CB -0.554 28.955 29.460 0.082 0.000 1.118 39 W HN 0.317 nan 8.180 nan 0.000 0.587 40 L N 0.086 121.450 121.223 0.236 0.000 2.857 40 L HA 0.208 4.548 4.340 -0.001 0.000 0.249 40 L C 0.536 177.422 176.870 0.026 0.000 1.172 40 L CA -0.106 54.797 54.840 0.104 0.000 0.980 40 L CB -0.158 41.947 42.059 0.076 0.000 1.299 40 L HN -0.328 nan 8.230 nan 0.000 0.535 41 Q N 2.057 121.884 119.800 0.044 0.000 2.390 41 Q HA 0.330 4.669 4.340 -0.001 0.000 0.249 41 Q C -2.466 173.493 176.000 -0.070 0.000 0.996 41 Q CA -2.092 53.712 55.803 0.003 0.000 0.899 41 Q CB 1.149 29.919 28.738 0.055 0.000 1.216 41 Q HN -0.088 nan 8.270 nan 0.000 0.465 42 P HA 0.062 nan 4.420 nan 0.000 0.267 42 P C -0.941 176.324 177.300 -0.058 0.000 1.200 42 P CA 0.361 63.243 63.100 -0.364 0.000 0.772 42 P CB 0.466 31.950 31.700 -0.361 0.000 0.855 43 M N 0.412 120.058 119.600 0.078 0.000 2.550 43 M HA 0.808 5.287 4.480 -0.001 0.000 0.292 43 M C -0.827 175.584 176.300 0.185 0.000 1.221 43 M CA -1.321 54.058 55.300 0.131 0.000 0.873 43 M CB 2.254 34.923 32.600 0.114 0.000 1.727 43 M HN 0.170 nan 8.290 nan 0.000 0.459 44 A N 1.269 124.163 122.820 0.123 0.000 2.386 44 A HA 0.660 4.980 4.320 -0.001 0.000 0.246 44 A C -2.469 175.165 177.584 0.084 0.000 1.089 44 A CA -1.113 50.977 52.037 0.088 0.000 0.790 44 A CB -0.919 18.126 19.000 0.076 0.000 1.042 44 A HN 0.642 nan 8.150 nan 0.000 0.497 45 P HA 0.213 nan 4.420 nan 0.000 0.264 45 P C -0.890 176.612 177.300 0.336 0.000 1.193 45 P CA 0.223 63.408 63.100 0.143 0.000 0.763 45 P CB 0.284 31.957 31.700 -0.044 0.000 0.810 46 L N 3.426 124.819 121.223 0.284 0.000 2.319 46 L HA 0.348 4.688 4.340 -0.001 0.000 0.281 46 L C -0.118 176.760 176.870 0.014 0.000 1.005 46 L CA -0.490 54.444 54.840 0.157 0.000 0.828 46 L CB 1.355 43.433 42.059 0.032 0.000 1.227 46 L HN 0.262 nan 8.230 nan 0.000 0.415 47 Q N 3.865 123.471 119.800 -0.323 0.000 2.296 47 Q HA 0.189 4.529 4.340 -0.001 0.000 0.262 47 Q C 0.264 175.993 176.000 -0.450 0.000 0.981 47 Q CA -0.220 54.998 55.803 -0.974 0.000 0.905 47 Q CB 0.890 28.764 28.738 -1.439 0.000 1.186 47 Q HN 0.774 nan 8.270 nan 0.000 0.399 48 I N 1.981 122.317 120.570 -0.389 0.000 2.628 48 I HA 0.240 4.409 4.170 -0.001 0.000 0.255 48 I C 0.786 176.829 176.117 -0.123 0.000 1.119 48 I CA 0.766 61.979 61.300 -0.146 0.000 1.448 48 I CB -0.845 37.088 38.000 -0.112 0.000 1.133 48 I HN 0.645 nan 8.210 nan 0.000 0.438 49 A N 0.090 122.800 122.820 -0.184 0.000 2.534 49 A HA 0.409 4.729 4.320 -0.001 0.000 0.300 49 A C 0.236 177.734 177.584 -0.142 0.000 1.223 49 A CA -0.321 51.655 52.037 -0.102 0.000 0.666 49 A CB 0.268 19.268 19.000 0.000 0.000 1.316 49 A HN 0.029 nan 8.150 nan 0.000 0.468 50 D N 0.066 120.435 120.400 -0.051 0.000 2.158 50 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 50 D C 0.892 177.125 176.300 -0.110 0.000 0.995 50 D CA 1.991 55.924 54.000 -0.112 0.000 0.846 50 D CB -0.101 40.617 40.800 -0.138 0.000 0.941 50 D HN 0.623 nan 8.370 nan 0.000 0.456 51 H N -1.493 117.624 119.070 0.079 0.000 2.755 51 H HA 0.232 4.787 4.556 -0.001 0.000 0.273 51 H C -0.005 175.466 175.328 0.239 0.000 1.055 51 H CA 0.182 56.334 56.048 0.173 0.000 1.191 51 H CB 0.913 30.755 29.762 0.134 0.000 1.536 51 H HN -0.098 nan 8.280 nan 0.000 0.529 52 T N 1.314 116.001 114.554 0.223 0.000 2.812 52 T HA 0.258 4.607 4.350 -0.001 0.000 0.282 52 T C -1.056 173.640 174.700 -0.006 0.000 0.990 52 T CA -0.548 61.690 62.100 0.229 0.000 0.960 52 T CB 1.333 70.386 68.868 0.309 0.000 0.948 52 T HN 0.154 nan 8.240 nan 0.000 0.438 53 W N 1.740 123.037 121.300 -0.005 0.000 2.915 53 W HA 0.559 5.219 4.660 -0.001 0.000 0.337 53 W C -0.234 176.192 176.519 -0.154 0.000 1.102 53 W CA -0.985 56.318 57.345 -0.071 0.000 1.224 53 W CB 1.371 30.790 29.460 -0.068 0.000 1.416 53 W HN 0.412 nan 8.180 nan 0.000 0.503 54 Q N 3.787 123.567 119.800 -0.034 0.000 2.295 54 Q HA 0.365 4.704 4.340 -0.001 0.000 0.259 54 Q C -0.060 175.876 176.000 -0.107 0.000 0.976 54 Q CA 0.363 56.025 55.803 -0.236 0.000 0.923 54 Q CB 0.537 28.872 28.738 -0.671 0.000 1.185 54 Q HN 0.609 nan 8.270 nan 0.000 0.410 55 I N 0.937 121.446 120.570 -0.101 0.000 4.102 55 I HA 0.574 4.744 4.170 -0.001 0.000 0.325 55 I C 0.624 176.730 176.117 -0.018 0.000 1.471 55 I CA -0.528 60.729 61.300 -0.071 0.000 1.133 55 I CB 0.663 38.594 38.000 -0.116 0.000 1.184 55 I HN 0.529 nan 8.210 nan 0.000 0.451 56 G N 1.734 110.535 108.800 0.002 0.000 2.928 56 G HA2 0.465 4.425 3.960 -0.001 0.000 0.163 56 G HA3 0.465 4.425 3.960 -0.001 0.000 0.163 56 G C 0.148 175.163 174.900 0.192 0.000 1.573 56 G CA 0.586 45.754 45.100 0.114 0.000 1.084 56 G HN 0.381 nan 8.290 nan 0.000 0.569 68 D N 0.664 121.149 120.400 0.142 0.000 2.535 68 D HA 0.306 4.946 4.640 -0.001 0.000 0.229 68 D C -0.551 175.629 176.300 -0.200 0.000 1.238 68 D CA 0.323 54.312 54.000 -0.018 0.000 0.824 68 D CB 1.106 41.899 40.800 -0.012 0.000 1.045 68 D HN 0.040 nan 8.370 nan 0.000 0.500 69 L N 0.521 121.722 121.223 -0.037 0.000 2.438 69 L HA 0.307 4.647 4.340 -0.001 0.000 0.270 69 L C -0.051 176.869 176.870 0.082 0.000 0.972 69 L CA -0.505 54.282 54.840 -0.087 0.000 0.831 69 L CB 2.521 44.504 42.059 -0.126 0.000 1.273 69 L HN -0.300 nan 8.230 nan 0.000 0.405 70 T N 2.416 117.036 114.554 0.111 0.000 2.851 70 T HA 0.544 4.894 4.350 -0.001 0.000 0.298 70 T C -0.004 174.709 174.700 0.022 0.000 0.977 70 T CA -0.250 61.918 62.100 0.112 0.000 1.126 70 T CB 1.040 70.005 68.868 0.161 0.000 0.916 70 T HN 0.637 nan 8.240 nan 0.000 0.529 71 A N 4.082 126.857 122.820 -0.074 0.000 2.476 71 A HA 0.620 4.940 4.320 -0.001 0.000 0.280 71 A C -0.798 176.693 177.584 -0.154 0.000 1.081 71 A CA -0.702 51.281 52.037 -0.089 0.000 0.753 71 A CB 0.738 19.713 19.000 -0.041 0.000 1.248 71 A HN 0.791 nan 8.150 nan 0.000 0.424 72 L N 2.723 123.823 121.223 -0.205 0.000 2.282 72 L HA 0.555 4.894 4.340 -0.001 0.000 0.288 72 L C -0.558 176.233 176.870 -0.130 0.000 1.033 72 L CA -0.821 53.911 54.840 -0.180 0.000 0.807 72 L CB 1.609 43.528 42.059 -0.233 0.000 1.209 72 L HN 0.700 nan 8.230 nan 0.000 0.423 73 L N 4.879 126.077 121.223 -0.043 0.000 2.296 73 L HA 0.568 4.908 4.340 -0.001 0.000 0.286 73 L C -0.712 176.194 176.870 0.060 0.000 1.023 73 L CA -0.184 54.636 54.840 -0.035 0.000 0.812 73 L CB 1.687 43.719 42.059 -0.046 0.000 1.223 73 L HN 0.266 nan 8.230 nan 0.000 0.421 74 V N 5.319 125.231 119.914 -0.003 0.000 2.378 74 V HA 0.467 4.587 4.120 -0.001 0.000 0.288 74 V C -0.384 175.756 176.094 0.076 0.000 1.016 74 V CA -0.559 61.785 62.300 0.072 0.000 0.840 74 V CB 1.365 33.175 31.823 -0.022 0.000 0.994 74 V HN 0.762 nan 8.190 nan 0.000 0.431 75 Q N 2.876 122.776 119.800 0.167 0.000 2.316 75 Q HA 0.688 5.028 4.340 -0.001 0.000 0.264 75 Q C -0.106 176.013 176.000 0.197 0.000 0.987 75 Q CA -0.457 55.423 55.803 0.128 0.000 0.852 75 Q CB 2.547 31.355 28.738 0.117 0.000 1.287 75 Q HN 0.918 nan 8.270 nan 0.000 0.448 76 T N -1.846 112.780 114.554 0.119 0.000 2.865 76 T HA 0.478 4.828 4.350 -0.001 0.000 0.294 76 T C -2.270 172.479 174.700 0.081 0.000 1.119 76 T CA -1.929 60.245 62.100 0.123 0.000 1.007 76 T CB 1.371 70.261 68.868 0.038 0.000 1.225 76 T HN 0.195 nan 8.240 nan 0.000 0.515 77 P HA 0.196 nan 4.420 nan 0.000 0.239 77 P C 0.039 177.354 177.300 0.024 0.000 1.184 77 P CA 0.705 63.834 63.100 0.048 0.000 0.760 77 P CB 0.054 31.784 31.700 0.050 0.000 0.884 78 D N -0.484 119.927 120.400 0.019 0.000 2.804 78 D HA 0.393 5.033 4.640 -0.001 0.000 0.308 78 D C 0.485 176.784 176.300 -0.003 0.000 1.371 78 D CA 0.019 54.022 54.000 0.006 0.000 0.823 78 D CB -0.073 40.730 40.800 0.005 0.000 1.126 78 D HN 0.069 nan 8.370 nan 0.000 0.467 79 G N -0.085 108.712 108.800 -0.005 0.000 2.525 79 G HA2 0.386 4.346 3.960 -0.001 0.000 0.685 79 G HA3 0.386 4.346 3.960 -0.001 0.000 0.685 79 G C -0.793 174.093 174.900 -0.023 0.000 1.290 79 G CA -0.460 44.628 45.100 -0.021 0.000 0.915 79 G HN 0.568 nan 8.290 nan 0.000 0.548 80 A N -1.220 121.571 122.820 -0.048 0.000 2.354 80 A HA 0.959 5.279 4.320 -0.001 0.000 0.321 80 A C -0.303 177.212 177.584 -0.114 0.000 1.125 80 A CA -0.210 51.790 52.037 -0.062 0.000 0.799 80 A CB 2.148 21.106 19.000 -0.070 0.000 1.293 80 A HN 1.963 nan 8.150 nan 0.000 0.452 81 V N 1.350 121.173 119.914 -0.152 0.000 2.604 81 V HA 0.509 4.628 4.120 -0.001 0.000 0.305 81 V C -0.965 174.960 176.094 -0.280 0.000 1.043 81 V CA -0.504 61.623 62.300 -0.288 0.000 0.888 81 V CB 1.529 33.063 31.823 -0.481 0.000 0.995 81 V HN 0.813 nan 8.190 nan 0.000 0.429 82 L N 5.632 126.679 121.223 -0.293 0.000 2.313 82 L HA 0.684 5.024 4.340 -0.001 0.000 0.283 82 L C -1.028 175.656 176.870 -0.310 0.000 1.013 82 L CA -0.080 54.609 54.840 -0.251 0.000 0.816 82 L CB 1.389 43.343 42.059 -0.174 0.000 1.236 82 L HN 0.541 nan 8.230 nan 0.000 0.419 83 L N 5.450 126.500 121.223 -0.288 0.000 2.295 83 L HA 0.592 4.932 4.340 -0.001 0.000 0.281 83 L C -0.795 176.032 176.870 -0.071 0.000 1.018 83 L CA -0.360 54.344 54.840 -0.226 0.000 0.841 83 L CB 0.911 42.828 42.059 -0.236 0.000 1.218 83 L HN 0.615 nan 8.230 nan 0.000 0.424 84 D N 2.230 122.628 120.400 -0.004 0.000 10.788 84 D HA -0.118 4.521 4.640 -0.001 0.000 0.346 84 D C 0.632 176.928 176.300 -0.006 0.000 3.133 84 D CA 1.275 55.303 54.000 0.046 0.000 2.671 84 D CB -0.008 40.889 40.800 0.161 0.000 1.209 84 D HN 0.762 nan 8.370 nan 0.000 0.941 85 G N -0.127 108.674 108.800 0.003 0.000 3.104 85 G HA2 0.586 4.545 3.960 -0.001 0.000 0.237 85 G HA3 0.586 4.545 3.960 -0.001 0.000 0.237 85 G C 0.857 175.762 174.900 0.009 0.000 1.035 85 G CA 1.168 46.265 45.100 -0.005 0.000 0.844 85 G HN 1.301 nan 8.290 nan 0.000 0.531 86 G N 0.596 109.398 108.800 0.004 0.000 2.488 86 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.237 86 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.237 86 G C 0.308 175.182 174.900 -0.044 0.000 1.209 86 G CA -0.040 45.046 45.100 -0.022 0.000 0.929 86 G HN 0.237 nan 8.290 nan 0.000 0.578 90 Q N 0.468 120.299 119.800 0.053 0.000 2.444 90 Q HA 0.153 4.492 4.340 -0.001 0.000 0.206 90 Q C 1.175 177.205 176.000 0.050 0.000 0.948 90 Q CA 0.726 56.553 55.803 0.040 0.000 0.946 90 Q CB -0.144 28.607 28.738 0.021 0.000 1.027 90 Q HN 0.463 nan 8.270 nan 0.000 0.513 91 M N 0.175 119.813 119.600 0.063 0.000 2.561 91 M HA 0.177 4.656 4.480 -0.001 0.000 0.238 91 M C 1.928 178.286 176.300 0.095 0.000 1.131 91 M CA 0.507 55.862 55.300 0.091 0.000 1.046 91 M CB 0.069 32.729 32.600 0.099 0.000 1.532 91 M HN 0.292 nan 8.290 nan 0.000 0.497 92 A N 0.336 123.192 122.820 0.059 0.000 1.873 92 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 92 A C 2.316 179.916 177.584 0.027 0.000 1.193 92 A CA 2.380 54.438 52.037 0.035 0.000 0.629 92 A CB -0.806 18.211 19.000 0.027 0.000 0.826 92 A HN 0.411 nan 8.150 nan 0.000 0.447 93 S N -1.630 114.095 115.700 0.041 0.000 2.383 93 S HA -0.154 4.315 4.470 -0.001 0.000 0.227 93 S C 1.901 176.523 174.600 0.037 0.000 1.026 93 S CA 1.515 59.732 58.200 0.030 0.000 0.981 93 S CB -0.497 62.723 63.200 0.033 0.000 0.818 93 S HN 0.868 nan 8.310 nan 0.000 0.472 94 H N 1.721 120.785 119.070 -0.011 0.000 2.319 94 H HA 0.012 4.567 4.556 -0.001 0.000 0.299 94 H C 1.824 177.136 175.328 -0.027 0.000 1.092 94 H CA 1.701 57.740 56.048 -0.014 0.000 1.302 94 H CB -0.495 29.266 29.762 -0.002 0.000 1.373 94 H HN 0.274 nan 8.280 nan 0.000 0.497 95 L N -0.230 120.901 121.223 -0.153 0.000 2.042 95 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 95 L C 2.640 179.391 176.870 -0.197 0.000 1.076 95 L CA 1.258 55.970 54.840 -0.213 0.000 0.749 95 L CB -0.501 41.508 42.059 -0.083 0.000 0.893 95 L HN 0.317 nan 8.230 nan 0.000 0.432 96 L N -0.607 120.541 121.223 -0.126 0.000 2.083 96 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 96 L C 2.231 179.028 176.870 -0.123 0.000 1.083 96 L CA 0.970 55.746 54.840 -0.106 0.000 0.752 96 L CB -0.628 41.392 42.059 -0.064 0.000 0.899 96 L HN 0.272 nan 8.230 nan 0.000 0.433 97 D N -0.121 120.200 120.400 -0.133 0.000 2.117 97 D HA -0.158 4.482 4.640 -0.001 0.000 0.197 97 D C 1.979 178.173 176.300 -0.177 0.000 0.987 97 D CA 1.022 54.946 54.000 -0.127 0.000 0.829 97 D CB -0.257 40.488 40.800 -0.091 0.000 0.961 97 D HN 0.212 nan 8.370 nan 0.000 0.460 98 N N 0.020 118.556 118.700 -0.273 0.000 2.188 98 N HA -0.032 4.708 4.740 -0.001 0.000 0.184 98 N C 1.895 177.260 175.510 -0.242 0.000 1.018 98 N CA 0.516 53.402 53.050 -0.273 0.000 0.858 98 N CB -0.193 38.081 38.487 -0.355 0.000 0.989 98 N HN 0.244 nan 8.380 nan 0.000 0.426 99 M N 0.633 120.105 119.600 -0.215 0.000 2.080 99 M HA -0.171 4.309 4.480 -0.001 0.000 0.260 99 M C 2.138 178.332 176.300 -0.178 0.000 1.068 99 M CA 1.483 56.668 55.300 -0.192 0.000 1.109 99 M CB -0.217 32.292 32.600 -0.151 0.000 1.342 99 M HN 0.050 nan 8.290 nan 0.000 0.405 100 K N 0.442 120.754 120.400 -0.147 0.000 2.063 100 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 100 K C 1.945 178.462 176.600 -0.138 0.000 1.048 100 K CA 1.552 57.765 56.287 -0.123 0.000 0.928 100 K CB -0.151 32.292 32.500 -0.095 0.000 0.713 100 K HN 0.313 nan 8.250 nan 0.000 0.442 101 A N 1.458 124.185 122.820 -0.155 0.000 2.032 101 A HA -0.154 4.166 4.320 -0.001 0.000 0.221 101 A C 1.829 179.273 177.584 -0.233 0.000 1.165 101 A CA 1.267 53.203 52.037 -0.167 0.000 0.645 101 A CB -0.305 18.598 19.000 -0.162 0.000 0.807 101 A HN 0.253 nan 8.150 nan 0.000 0.453 102 R N -1.549 118.774 120.500 -0.296 0.000 2.317 102 R HA 0.147 4.486 4.340 -0.001 0.000 0.208 102 R C 1.218 177.363 176.300 -0.258 0.000 0.914 102 R CA 0.754 56.618 56.100 -0.393 0.000 1.060 102 R CB -0.229 29.749 30.300 -0.536 0.000 1.015 102 R HN 0.823 nan 8.270 nan 0.000 0.498 103 G N 0.877 109.569 108.800 -0.181 0.000 2.132 103 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.234 103 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.234 103 G C -0.011 174.824 174.900 -0.108 0.000 0.989 103 G CA 0.048 45.074 45.100 -0.124 0.000 0.676 103 G HN 0.142 nan 8.290 nan 0.000 0.522 104 V N 2.308 122.147 119.914 -0.125 0.000 2.350 104 V HA 0.638 4.758 4.120 -0.001 0.000 0.276 104 V C 1.048 177.087 176.094 -0.092 0.000 1.028 104 V CA 0.124 62.361 62.300 -0.105 0.000 0.860 104 V CB 1.143 32.893 31.823 -0.121 0.000 0.990 104 V HN 0.697 nan 8.190 nan 0.000 0.453 105 T N 3.188 117.699 114.554 -0.072 0.000 2.874 105 T HA 0.371 4.721 4.350 -0.001 0.000 0.281 105 T C -1.679 172.984 174.700 -0.061 0.000 0.994 105 T CA -1.836 60.226 62.100 -0.063 0.000 1.015 105 T CB 1.622 70.460 68.868 -0.050 0.000 1.028 105 T HN 0.352 nan 8.240 nan 0.000 0.523 106 P HA -0.105 nan 4.420 nan 0.000 0.216 106 P C 1.584 178.856 177.300 -0.046 0.000 1.157 106 P CA 0.918 63.988 63.100 -0.050 0.000 0.880 106 P CB 0.069 31.744 31.700 -0.041 0.000 0.791 107 R N -0.622 119.853 120.500 -0.041 0.000 2.152 107 R HA -0.086 4.254 4.340 -0.001 0.000 0.232 107 R C 1.695 177.971 176.300 -0.041 0.000 1.117 107 R CA 1.207 57.285 56.100 -0.037 0.000 0.981 107 R CB -1.453 28.828 30.300 -0.031 0.000 0.870 107 R HN 0.235 nan 8.270 nan 0.000 0.451 108 D N -0.400 119.972 120.400 -0.047 0.000 2.224 108 D HA -0.074 4.566 4.640 -0.001 0.000 0.205 108 D C 0.055 176.320 176.300 -0.058 0.000 0.965 108 D CA 0.369 54.340 54.000 -0.049 0.000 0.852 108 D CB -0.068 40.701 40.800 -0.052 0.000 0.947 108 D HN 0.020 nan 8.370 nan 0.000 0.494 109 L N 1.582 122.765 121.223 -0.066 0.000 2.485 109 L HA 0.092 4.432 4.340 -0.001 0.000 0.279 109 L C 1.249 178.072 176.870 -0.079 0.000 1.124 109 L CA 0.293 55.085 54.840 -0.080 0.000 0.888 109 L CB 0.318 42.325 42.059 -0.086 0.000 1.217 109 L HN -0.226 nan 8.230 nan 0.000 0.464 110 R N 3.491 123.937 120.500 -0.089 0.000 2.189 110 R HA 0.289 4.628 4.340 -0.001 0.000 0.203 110 R C -0.691 175.544 176.300 -0.109 0.000 1.012 110 R CA 0.095 56.144 56.100 -0.085 0.000 1.015 110 R CB 0.335 30.590 30.300 -0.074 0.000 0.938 110 R HN 0.465 nan 8.270 nan 0.000 0.472 111 L N 0.497 121.628 121.223 -0.152 0.000 2.526 111 L HA 0.459 4.799 4.340 -0.001 0.000 0.263 111 L C -1.662 175.060 176.870 -0.247 0.000 0.943 111 L CA -0.486 54.231 54.840 -0.204 0.000 0.859 111 L CB 2.092 43.990 42.059 -0.269 0.000 1.313 111 L HN -0.117 nan 8.230 nan 0.000 0.406 112 I N 5.465 125.902 120.570 -0.222 0.000 2.406 112 I HA 0.487 4.656 4.170 -0.001 0.000 0.290 112 I C -0.741 175.207 176.117 -0.281 0.000 0.999 112 I CA -0.503 60.660 61.300 -0.229 0.000 1.124 112 I CB 1.591 39.511 38.000 -0.132 0.000 1.289 112 I HN 0.461 nan 8.210 nan 0.000 0.441 113 L N 6.594 127.580 121.223 -0.395 0.000 2.322 113 L HA 0.684 5.024 4.340 -0.001 0.000 0.269 113 L C -0.789 175.978 176.870 -0.173 0.000 1.012 113 L CA -0.886 53.688 54.840 -0.444 0.000 0.815 113 L CB 1.925 43.306 42.059 -1.130 0.000 1.295 113 L HN 0.404 nan 8.230 nan 0.000 0.438 114 L N -0.169 121.096 121.223 0.071 0.000 2.388 114 L HA 0.388 4.727 4.340 -0.001 0.000 0.264 114 L C 0.800 177.860 176.870 0.316 0.000 0.998 114 L CA -0.329 54.608 54.840 0.161 0.000 0.817 114 L CB 2.358 44.483 42.059 0.110 0.000 1.338 114 L HN 0.812 nan 8.230 nan 0.000 0.414 115 S N -0.098 115.709 115.700 0.178 0.000 2.325 115 S HA 0.029 4.498 4.470 -0.001 0.000 0.214 115 S C 0.437 175.114 174.600 0.128 0.000 1.031 115 S CA 0.582 58.828 58.200 0.076 0.000 0.972 115 S CB -0.243 62.827 63.200 -0.217 0.000 0.908 115 S HN 0.800 nan 8.310 nan 0.000 0.453 116 H N -1.262 117.801 119.070 -0.012 0.000 3.017 116 H HA 0.678 5.234 4.556 -0.001 0.000 0.346 116 H C -1.130 174.238 175.328 0.067 0.000 1.286 116 H CA -0.597 55.456 56.048 0.007 0.000 1.120 116 H CB 1.221 30.972 29.762 -0.018 0.000 1.860 116 H HN 0.267 nan 8.280 nan 0.000 0.542 117 A N 1.931 124.820 122.820 0.114 0.000 3.197 117 A HA 0.188 4.507 4.320 -0.001 0.000 0.263 117 A C -0.350 177.405 177.584 0.285 0.000 1.524 117 A CA -0.316 51.814 52.037 0.155 0.000 1.176 117 A CB -1.459 17.672 19.000 0.219 0.000 1.096 117 A HN 0.675 nan 8.150 nan 0.000 0.655 118 H N -1.077 118.114 119.070 0.201 0.000 2.488 118 H HA 0.426 4.981 4.556 -0.000 0.000 0.347 118 H C 1.602 176.806 175.328 -0.206 0.000 1.174 118 H CA -0.382 55.810 56.048 0.239 0.000 1.307 118 H CB 1.599 31.678 29.762 0.529 0.000 1.517 118 H HN 0.394 nan 8.280 nan 0.000 0.554 119 A N 1.382 124.153 122.820 -0.081 0.000 1.986 119 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 119 A C 1.678 179.128 177.584 -0.223 0.000 1.171 119 A CA 2.071 53.900 52.037 -0.346 0.000 0.640 119 A CB -0.447 18.512 19.000 -0.067 0.000 0.811 119 A HN 0.889 nan 8.150 nan 0.000 0.451 120 D N -2.250 118.042 120.400 -0.179 0.000 2.349 120 D HA -0.074 4.565 4.640 -0.001 0.000 0.224 120 D C 1.070 176.958 176.300 -0.687 0.000 1.029 120 D CA 0.945 54.775 54.000 -0.283 0.000 0.879 120 D CB -0.447 40.266 40.800 -0.145 0.000 0.906 120 D HN 0.666 nan 8.370 nan 0.000 0.528 121 H N -0.404 118.584 119.070 -0.136 0.000 3.067 121 H HA 0.434 4.990 4.556 -0.000 0.000 0.241 121 H C 1.169 176.394 175.328 -0.172 0.000 0.961 121 H CA 0.645 56.585 56.048 -0.180 0.000 1.123 121 H CB 0.548 30.134 29.762 -0.292 0.000 1.448 121 H HN 0.252 nan 8.280 nan 0.000 0.457 122 A N 1.164 123.872 122.820 -0.187 0.000 2.390 122 A HA 0.360 4.679 4.320 -0.001 0.000 0.232 122 A C 2.260 179.655 177.584 -0.315 0.000 1.233 122 A CA 0.666 52.577 52.037 -0.209 0.000 0.907 122 A CB -0.401 18.499 19.000 -0.166 0.000 0.967 122 A HN 0.317 nan 8.150 nan 0.000 0.512 123 G N 2.233 110.818 108.800 -0.358 0.000 2.833 123 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.226 123 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.226 123 G C -0.281 174.632 174.900 0.022 0.000 1.228 123 G CA 1.755 46.756 45.100 -0.165 0.000 0.779 123 G HN 0.503 nan 8.290 nan 0.000 0.651 124 P HA 0.240 nan 4.420 nan 0.000 0.262 124 P C 1.616 178.947 177.300 0.052 0.000 1.304 124 P CA -0.098 63.033 63.100 0.051 0.000 0.859 124 P CB 0.502 32.221 31.700 0.033 0.000 1.310 125 V N 1.316 121.266 119.914 0.061 0.000 2.287 125 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 125 V C 2.763 178.894 176.094 0.060 0.000 1.053 125 V CA 2.552 64.884 62.300 0.053 0.000 1.027 125 V CB -1.495 30.371 31.823 0.071 0.000 0.646 125 V HN 0.148 nan 8.190 nan 0.000 0.447 126 A N -0.552 122.326 122.820 0.096 0.000 1.883 126 A HA -0.310 4.009 4.320 -0.001 0.000 0.217 126 A C 2.297 179.909 177.584 0.046 0.000 1.186 126 A CA 2.207 54.287 52.037 0.071 0.000 0.624 126 A CB -0.585 18.466 19.000 0.085 0.000 0.822 126 A HN 0.648 nan 8.150 nan 0.000 0.444 127 E N -0.214 120.016 120.200 0.050 0.000 2.077 127 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 127 E C 1.962 178.571 176.600 0.015 0.000 0.989 127 E CA 1.105 57.524 56.400 0.032 0.000 0.800 127 E CB -0.227 29.495 29.700 0.037 0.000 0.746 127 E HN 0.631 nan 8.360 nan 0.000 0.452 128 L N 0.685 121.915 121.223 0.011 0.000 2.042 128 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 128 L C 2.629 179.491 176.870 -0.013 0.000 1.076 128 L CA 1.477 56.312 54.840 -0.008 0.000 0.749 128 L CB -0.393 41.654 42.059 -0.019 0.000 0.893 128 L HN 0.078 nan 8.230 nan 0.000 0.432 129 K N -0.161 120.236 120.400 -0.005 0.000 2.103 129 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 129 K C 2.231 178.827 176.600 -0.007 0.000 1.048 129 K CA 1.257 57.539 56.287 -0.008 0.000 0.930 129 K CB -0.173 32.327 32.500 0.000 0.000 0.716 129 K HN 0.316 nan 8.250 nan 0.000 0.444 130 R N 0.517 121.017 120.500 0.000 0.000 2.115 130 R HA -0.051 4.289 4.340 -0.001 0.000 0.230 130 R C 1.895 178.191 176.300 -0.007 0.000 1.111 130 R CA 1.056 57.155 56.100 -0.001 0.000 0.976 130 R CB -0.043 30.260 30.300 0.005 0.000 0.870 130 R HN 0.152 nan 8.270 nan 0.000 0.445 131 R N 0.192 120.686 120.500 -0.010 0.000 2.362 131 R HA 0.060 4.400 4.340 -0.001 0.000 0.227 131 R C 0.425 176.711 176.300 -0.023 0.000 0.905 131 R CA 0.457 56.548 56.100 -0.015 0.000 1.067 131 R CB 0.826 31.118 30.300 -0.013 0.000 1.078 131 R HN 0.197 nan 8.270 nan 0.000 0.516 132 T N -5.590 108.949 114.554 -0.026 0.000 2.778 132 T HA 0.347 4.697 4.350 -0.001 0.000 0.293 132 T C 0.847 175.528 174.700 -0.033 0.000 1.144 132 T CA -0.586 61.494 62.100 -0.034 0.000 1.010 132 T CB 1.714 70.555 68.868 -0.045 0.000 1.325 132 T HN -0.037 nan 8.240 nan 0.000 0.515 133 G N -0.178 108.599 108.800 -0.038 0.000 3.026 133 G HA2 0.458 4.417 3.960 -0.001 0.000 0.208 133 G HA3 0.458 4.417 3.960 -0.001 0.000 0.208 133 G C 0.624 175.498 174.900 -0.043 0.000 1.169 133 G CA 0.075 45.153 45.100 -0.036 0.000 0.788 133 G HN 1.171 nan 8.290 nan 0.000 0.533 134 A N 0.505 123.296 122.820 -0.049 0.000 2.440 134 A HA 0.571 4.891 4.320 -0.001 0.000 0.251 134 A C 0.364 177.916 177.584 -0.053 0.000 1.089 134 A CA -0.042 51.957 52.037 -0.063 0.000 0.779 134 A CB 0.532 19.488 19.000 -0.074 0.000 1.022 134 A HN 0.311 nan 8.150 nan 0.000 0.492 135 K N 1.125 121.488 120.400 -0.062 0.000 2.156 135 K HA 0.594 4.913 4.320 -0.001 0.000 0.250 135 K C -1.152 175.408 176.600 -0.067 0.000 0.955 135 K CA -0.735 55.522 56.287 -0.051 0.000 0.855 135 K CB 2.131 34.605 32.500 -0.042 0.000 1.101 135 K HN 0.399 nan 8.250 nan 0.000 0.434 136 V N 1.745 121.633 119.914 -0.044 0.000 2.398 136 V HA 0.436 4.556 4.120 -0.001 0.000 0.286 136 V C -0.444 175.633 176.094 -0.029 0.000 1.026 136 V CA -0.726 61.547 62.300 -0.045 0.000 0.868 136 V CB 1.294 33.111 31.823 -0.012 0.000 0.982 136 V HN 0.883 nan 8.190 nan 0.000 0.443 137 A N 4.295 127.087 122.820 -0.046 0.000 2.303 137 A HA 0.982 5.302 4.320 -0.001 0.000 0.320 137 A C -0.089 177.550 177.584 0.093 0.000 1.192 137 A CA 0.001 52.048 52.037 0.016 0.000 0.821 137 A CB 1.261 20.257 19.000 -0.008 0.000 1.188 137 A HN 1.459 nan 8.150 nan 0.000 0.492 138 A N 2.533 125.433 122.820 0.134 0.000 2.599 138 A HA 0.704 5.024 4.320 -0.001 0.000 0.290 138 A C -0.508 177.155 177.584 0.132 0.000 1.101 138 A CA -0.666 51.475 52.037 0.172 0.000 0.674 138 A CB 0.732 19.799 19.000 0.112 0.000 1.277 138 A HN 1.269 nan 8.150 nan 0.000 0.419 139 N N 0.415 119.154 118.700 0.066 0.000 2.381 139 N HA 0.464 5.204 4.740 -0.001 0.000 0.254 139 N C 1.079 176.577 175.510 -0.021 0.000 1.264 139 N CA 0.202 53.253 53.050 0.000 0.000 0.942 139 N CB 0.558 38.843 38.487 -0.336 0.000 1.190 139 N HN 0.944 nan 8.380 nan 0.000 0.495 140 A N 0.003 122.821 122.820 -0.003 0.000 1.908 140 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 140 A C 1.880 179.440 177.584 -0.040 0.000 1.181 140 A CA 1.297 53.331 52.037 -0.005 0.000 0.627 140 A CB -0.716 18.291 19.000 0.012 0.000 0.818 140 A HN 0.767 nan 8.150 nan 0.000 0.445 141 E N 0.114 120.260 120.200 -0.091 0.000 2.051 141 E HA -0.124 4.226 4.350 -0.001 0.000 0.192 141 E C 2.390 178.949 176.600 -0.069 0.000 0.991 141 E CA 1.478 57.817 56.400 -0.102 0.000 0.799 141 E CB -0.504 29.102 29.700 -0.158 0.000 0.748 141 E HN 0.565 nan 8.360 nan 0.000 0.449 142 S N 0.955 116.610 115.700 -0.075 0.000 2.382 142 S HA -0.134 4.335 4.470 -0.001 0.000 0.228 142 S C 2.091 176.709 174.600 0.031 0.000 1.027 142 S CA 1.036 59.232 58.200 -0.007 0.000 0.991 142 S CB -0.177 63.027 63.200 0.006 0.000 0.823 142 S HN 0.395 nan 8.310 nan 0.000 0.469 143 A N 1.038 123.870 122.820 0.019 0.000 1.902 143 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 143 A C 2.341 179.938 177.584 0.023 0.000 1.181 143 A CA 1.511 53.566 52.037 0.030 0.000 0.623 143 A CB -0.898 18.117 19.000 0.026 0.000 0.818 143 A HN 0.344 nan 8.150 nan 0.000 0.443 144 V N -0.448 119.469 119.914 0.005 0.000 2.295 144 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 144 V C 2.493 178.589 176.094 0.004 0.000 1.049 144 V CA 1.983 64.281 62.300 -0.003 0.000 1.024 144 V CB -0.666 31.145 31.823 -0.020 0.000 0.648 144 V HN 0.584 nan 8.190 nan 0.000 0.447 145 L N -0.454 120.781 121.223 0.020 0.000 2.046 145 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 145 L C 2.186 179.102 176.870 0.076 0.000 1.077 145 L CA 1.833 56.705 54.840 0.052 0.000 0.747 145 L CB -0.700 41.409 42.059 0.082 0.000 0.896 145 L HN 0.287 nan 8.230 nan 0.000 0.432 146 L N -0.056 121.234 121.223 0.111 0.000 2.012 146 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 146 L C 2.480 179.365 176.870 0.024 0.000 1.073 146 L CA 2.112 57.036 54.840 0.139 0.000 0.748 146 L CB -0.956 41.193 42.059 0.150 0.000 0.891 146 L HN 0.285 nan 8.230 nan 0.000 0.431 147 A N -0.890 121.939 122.820 0.014 0.000 2.070 147 A HA -0.180 4.139 4.320 -0.001 0.000 0.220 147 A C 2.321 179.878 177.584 -0.045 0.000 1.159 147 A CA 1.443 53.473 52.037 -0.011 0.000 0.656 147 A CB -0.571 18.427 19.000 -0.003 0.000 0.800 147 A HN 0.506 nan 8.150 nan 0.000 0.453 148 R N -1.257 119.209 120.500 -0.058 0.000 2.299 148 R HA 0.096 4.436 4.340 -0.001 0.000 0.197 148 R C 1.268 177.469 176.300 -0.164 0.000 0.971 148 R CA 0.541 56.594 56.100 -0.078 0.000 1.030 148 R CB -0.247 30.026 30.300 -0.044 0.000 0.932 148 R HN 0.645 nan 8.270 nan 0.000 0.477 149 G N 0.785 109.408 108.800 -0.296 0.000 2.321 149 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.287 149 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.287 149 G C 0.783 175.192 174.900 -0.819 0.000 1.018 149 G CA 0.699 45.363 45.100 -0.726 0.000 0.855 149 G HN 0.563 nan 8.290 nan 0.000 0.507 150 G N -1.957 106.640 108.800 -0.339 0.000 2.179 150 G HA2 0.037 3.996 3.960 -0.001 0.000 0.260 150 G HA3 0.037 3.996 3.960 -0.001 0.000 0.260 150 G C 0.880 175.829 174.900 0.082 0.000 0.977 150 G CA 1.340 46.488 45.100 0.080 0.000 0.641 150 G HN 2.417 nan 8.290 nan 0.000 0.533 151 S N -0.349 115.345 115.700 -0.009 0.000 2.614 151 S HA 0.465 4.934 4.470 -0.001 0.000 0.265 151 S C 0.474 175.088 174.600 0.022 0.000 1.303 151 S CA 0.858 59.068 58.200 0.016 0.000 1.000 151 S CB 1.540 64.733 63.200 -0.012 0.000 0.935 151 S HN 1.393 nan 8.310 nan 0.000 0.551 152 D N -0.009 120.404 120.400 0.022 0.000 2.686 152 D HA -0.206 4.433 4.640 -0.001 0.000 0.235 152 D C -0.578 175.719 176.300 -0.006 0.000 1.160 152 D CA 1.129 55.130 54.000 0.002 0.000 0.645 152 D CB -1.693 39.097 40.800 -0.016 0.000 1.039 152 D HN 0.815 nan 8.370 nan 0.000 0.423 153 D N -0.748 119.670 120.400 0.029 0.000 2.414 153 D HA 0.122 4.762 4.640 -0.001 0.000 0.242 153 D C 1.899 178.120 176.300 -0.132 0.000 1.129 153 D CA -0.351 53.651 54.000 0.004 0.000 0.885 153 D CB 0.571 41.434 40.800 0.105 0.000 1.198 153 D HN 0.220 nan 8.370 nan 0.000 0.437 154 L N 2.547 123.609 121.223 -0.268 0.000 2.127 154 L HA -0.179 4.160 4.340 -0.001 0.000 0.211 154 L C 1.488 177.954 176.870 -0.673 0.000 1.089 154 L CA 0.972 55.519 54.840 -0.489 0.000 0.757 154 L CB -0.515 41.151 42.059 -0.654 0.000 0.899 154 L HN 0.631 nan 8.230 nan 0.000 0.434 155 H N -2.513 116.335 119.070 -0.369 0.000 2.657 155 H HA 0.133 4.688 4.556 -0.001 0.000 0.262 155 H C 1.640 176.892 175.328 -0.128 0.000 0.965 155 H CA 0.378 56.184 56.048 -0.403 0.000 1.184 155 H CB 0.331 29.537 29.762 -0.927 0.000 1.443 155 H HN 0.186 nan 8.280 nan 0.000 0.462 156 F N 1.479 121.464 119.950 0.058 0.000 2.776 156 F HA 0.325 4.852 4.527 -0.000 0.000 0.300 156 F C 1.700 177.510 175.800 0.017 0.000 1.116 156 F CA 0.316 58.340 58.000 0.039 0.000 1.375 156 F CB -0.387 38.608 39.000 -0.009 0.000 1.109 156 F HN 0.159 nan 8.300 nan 0.000 0.585 161 G N 0.455 109.309 108.800 0.089 0.000 2.443 161 G HA2 0.021 3.980 3.960 -0.001 0.000 0.219 161 G HA3 0.021 3.980 3.960 -0.001 0.000 0.219 161 G C 0.888 175.797 174.900 0.016 0.000 1.131 161 G CA 0.525 45.662 45.100 0.062 0.000 0.775 161 G HN 0.317 nan 8.290 nan 0.000 0.547 162 I N 2.088 122.633 120.570 -0.042 0.000 2.925 162 I HA 0.190 4.360 4.170 -0.001 0.000 0.296 162 I C -0.026 176.076 176.117 -0.025 0.000 1.413 162 I CA -0.510 60.608 61.300 -0.302 0.000 0.932 162 I CB 1.160 38.786 38.000 -0.624 0.000 1.873 162 I HN -0.007 nan 8.210 nan 0.000 0.619 163 T N -0.199 114.455 114.554 0.167 0.000 2.918 163 T HA 0.696 5.046 4.350 -0.001 0.000 0.283 163 T C -0.476 174.431 174.700 0.345 0.000 1.001 163 T CA -0.328 61.877 62.100 0.175 0.000 1.041 163 T CB 1.780 70.702 68.868 0.091 0.000 1.028 163 T HN 0.334 nan 8.240 nan 0.000 0.511 164 Y N -1.731 118.666 120.300 0.162 0.000 2.677 164 Y HA 0.759 5.308 4.550 -0.001 0.000 0.334 164 Y C -3.289 172.676 175.900 0.109 0.000 1.154 164 Y CA -3.544 54.656 58.100 0.167 0.000 1.070 164 Y CB -0.279 38.288 38.460 0.180 0.000 1.294 164 Y HN 0.415 nan 8.280 nan 0.000 0.475 165 P HA 0.155 nan 4.420 nan 0.000 0.267 165 P C -2.423 174.873 177.300 -0.007 0.000 1.209 165 P CA -0.452 62.685 63.100 0.062 0.000 0.763 165 P CB 0.294 32.062 31.700 0.114 0.000 0.816 169 N N 0.543 119.260 118.700 0.028 0.000 2.443 169 N HA 0.653 5.393 4.740 -0.001 0.000 0.295 169 N C -0.016 175.508 175.510 0.024 0.000 1.076 169 N CA 0.201 53.265 53.050 0.022 0.000 0.919 169 N CB 1.972 40.467 38.487 0.013 0.000 1.176 169 N HN 1.034 nan 8.380 nan 0.000 0.487 170 A N 0.531 123.367 122.820 0.025 0.000 2.354 170 A HA 0.255 4.575 4.320 -0.001 0.000 0.269 170 A C 0.489 178.083 177.584 0.017 0.000 1.109 170 A CA -0.351 51.701 52.037 0.025 0.000 0.800 170 A CB 0.401 19.422 19.000 0.035 0.000 1.045 170 A HN 0.654 nan 8.150 nan 0.000 0.489 171 D N 0.024 120.430 120.400 0.010 0.000 2.366 171 D HA 0.076 4.716 4.640 -0.001 0.000 0.205 171 D C 0.525 176.832 176.300 0.012 0.000 1.022 171 D CA 0.672 54.675 54.000 0.006 0.000 0.868 171 D CB 0.498 41.295 40.800 -0.005 0.000 0.953 171 D HN 0.581 nan 8.370 nan 0.000 0.514 172 R N 0.974 121.487 120.500 0.022 0.000 2.548 172 R HA 0.276 4.616 4.340 -0.001 0.000 0.280 172 R C -1.654 174.680 176.300 0.057 0.000 1.061 172 R CA -0.544 55.577 56.100 0.034 0.000 0.915 172 R CB 1.681 31.998 30.300 0.030 0.000 1.210 172 R HN -0.237 nan 8.270 nan 0.000 0.442 173 I N 5.855 126.462 120.570 0.063 0.000 2.331 173 I HA 0.237 4.406 4.170 -0.001 0.000 0.292 173 I C 0.429 176.615 176.117 0.115 0.000 0.998 173 I CA -0.568 60.782 61.300 0.084 0.000 1.267 173 I CB 1.313 39.352 38.000 0.065 0.000 1.386 173 I HN 0.431 nan 8.210 nan 0.000 0.476 174 V N 5.095 125.111 119.914 0.169 0.000 2.667 174 V HA 0.639 4.759 4.120 -0.001 0.000 0.308 174 V C 0.023 176.269 176.094 0.253 0.000 1.048 174 V CA -0.879 61.544 62.300 0.205 0.000 0.928 174 V CB 2.250 34.248 31.823 0.292 0.000 1.004 174 V HN 0.541 nan 8.190 nan 0.000 0.444 175 M N 1.955 121.631 119.600 0.127 0.000 2.573 175 M HA 0.447 4.926 4.480 -0.001 0.000 0.309 175 M C -0.260 175.815 176.300 -0.376 0.000 1.202 175 M CA -0.432 54.862 55.300 -0.010 0.000 0.975 175 M CB 1.103 33.665 32.600 -0.063 0.000 1.600 175 M HN 0.959 nan 8.290 nan 0.000 0.479 176 D N 0.600 120.344 120.400 -1.094 0.000 2.487 176 D HA 0.292 4.932 4.640 -0.001 0.000 0.243 176 D C 1.145 177.083 176.300 -0.603 0.000 1.154 176 D CA 1.926 55.078 54.000 -1.413 0.000 0.876 176 D CB 0.449 40.390 40.800 -1.432 0.000 1.161 176 D HN 0.810 nan 8.370 nan 0.000 0.478 177 G N 3.181 111.689 108.800 -0.487 0.000 2.176 177 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.253 177 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.253 177 G C 0.416 175.195 174.900 -0.201 0.000 0.979 177 G CA 0.363 45.259 45.100 -0.340 0.000 0.641 177 G HN 0.655 nan 8.290 nan 0.000 0.530 178 E N 0.514 120.622 120.200 -0.154 0.000 2.392 178 E HA 0.442 4.791 4.350 -0.001 0.000 0.264 178 E C 0.815 177.457 176.600 0.070 0.000 1.024 178 E CA 0.011 56.398 56.400 -0.023 0.000 0.903 178 E CB 0.951 30.668 29.700 0.027 0.000 0.963 178 E HN 0.918 nan 8.360 nan 0.000 0.432 179 V N 2.768 122.743 119.914 0.100 0.000 2.547 179 V HA 0.610 4.729 4.120 -0.001 0.000 0.299 179 V C -0.310 175.902 176.094 0.197 0.000 1.040 179 V CA -0.677 61.727 62.300 0.174 0.000 0.913 179 V CB 1.233 33.127 31.823 0.118 0.000 0.992 179 V HN 0.580 nan 8.190 nan 0.000 0.449 180 I N 3.453 124.187 120.570 0.273 0.000 2.436 180 I HA 0.493 4.662 4.170 -0.001 0.000 0.289 180 I C -0.090 176.172 176.117 0.242 0.000 1.010 180 I CA -0.271 61.149 61.300 0.201 0.000 1.098 180 I CB 2.341 40.417 38.000 0.126 0.000 1.266 180 I HN 0.691 nan 8.210 nan 0.000 0.434 181 T N 5.617 120.258 114.554 0.145 0.000 2.779 181 T HA 0.571 4.920 4.350 -0.001 0.000 0.280 181 T C -0.426 174.329 174.700 0.092 0.000 0.987 181 T CA -0.478 61.688 62.100 0.112 0.000 0.966 181 T CB 1.722 70.622 68.868 0.054 0.000 0.933 181 T HN 0.207 nan 8.240 nan 0.000 0.442 182 V N 2.292 122.271 119.914 0.108 0.000 2.482 182 V HA 0.615 4.734 4.120 -0.001 0.000 0.295 182 V C 0.918 177.025 176.094 0.021 0.000 1.026 182 V CA -0.694 61.645 62.300 0.064 0.000 0.856 182 V CB 1.338 33.207 31.823 0.077 0.000 1.001 182 V HN 1.168 nan 8.190 nan 0.000 0.424 183 G N 3.493 112.296 108.800 0.004 0.000 2.379 183 G HA2 0.027 3.987 3.960 -0.001 0.000 0.297 183 G HA3 0.027 3.987 3.960 -0.001 0.000 0.297 183 G C 1.225 176.099 174.900 -0.044 0.000 1.004 183 G CA 0.868 45.963 45.100 -0.009 0.000 0.921 183 G HN 2.438 nan 8.290 nan 0.000 0.511 184 G N -1.816 106.959 108.800 -0.043 0.000 2.166 184 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.260 184 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.260 184 G C 0.320 175.140 174.900 -0.132 0.000 0.986 184 G CA 0.445 45.506 45.100 -0.065 0.000 0.683 184 G HN 1.150 nan 8.290 nan 0.000 0.527 185 I N 1.085 121.541 120.570 -0.190 0.000 2.342 185 I HA 0.382 4.552 4.170 -0.001 0.000 0.291 185 I C 0.594 176.479 176.117 -0.387 0.000 1.010 185 I CA -1.089 60.000 61.300 -0.351 0.000 1.308 185 I CB 1.329 39.015 38.000 -0.523 0.000 1.400 185 I HN -0.120 nan 8.210 nan 0.000 0.488 186 V N 7.733 127.459 119.914 -0.313 0.000 2.333 186 V HA 0.334 4.454 4.120 -0.001 0.000 0.274 186 V C -0.224 175.789 176.094 -0.135 0.000 1.028 186 V CA -0.513 61.710 62.300 -0.129 0.000 0.851 186 V CB 0.537 32.353 31.823 -0.012 0.000 1.000 186 V HN 0.325 nan 8.190 nan 0.000 0.456 187 F N 2.309 122.357 119.950 0.164 0.000 2.408 187 F HA 0.551 5.078 4.527 -0.001 0.000 0.344 187 F C 0.889 176.946 175.800 0.428 0.000 1.112 187 F CA -0.311 57.885 58.000 0.327 0.000 1.096 187 F CB 1.541 40.621 39.000 0.133 0.000 1.129 187 F HN 0.308 nan 8.300 nan 0.000 0.486 188 T N 2.625 117.551 114.554 0.619 0.000 2.797 188 T HA 0.655 5.005 4.350 -0.001 0.000 0.279 188 T C -0.255 174.540 174.700 0.159 0.000 0.991 188 T CA -0.663 61.623 62.100 0.309 0.000 0.979 188 T CB 1.438 70.375 68.868 0.115 0.000 0.943 188 T HN 0.698 nan 8.240 nan 0.000 0.444 189 A N 3.339 126.012 122.820 -0.245 0.000 2.328 189 A HA 0.505 4.824 4.320 -0.001 0.000 0.284 189 A C -0.262 177.010 177.584 -0.520 0.000 1.160 189 A CA -0.504 51.102 52.037 -0.718 0.000 0.818 189 A CB 0.145 18.761 19.000 -0.640 0.000 1.087 189 A HN 0.945 nan 8.150 nan 0.000 0.504 190 H N 3.194 122.126 119.070 -0.231 0.000 2.762 190 H HA 0.304 4.860 4.556 -0.001 0.000 0.310 190 H C -0.799 174.557 175.328 0.047 0.000 1.004 190 H CA -0.474 55.524 56.048 -0.085 0.000 1.267 190 H CB 0.668 30.398 29.762 -0.052 0.000 1.437 190 H HN 0.541 nan 8.280 nan 0.000 0.498 194 A N 0.632 123.384 122.820 -0.114 0.000 2.520 194 A HA 0.740 5.060 4.320 -0.001 0.000 0.235 194 A C 1.144 178.572 177.584 -0.259 0.000 1.065 194 A CA 1.397 53.365 52.037 -0.115 0.000 0.764 194 A CB -0.078 18.921 19.000 -0.001 0.000 1.002 194 A HN 1.559 nan 8.150 nan 0.000 0.502 195 G N 0.047 108.708 108.800 -0.232 0.000 3.400 195 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.111 195 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.111 195 G C 0.984 175.724 174.900 -0.266 0.000 2.370 195 G CA 0.893 45.579 45.100 -0.689 0.000 1.153 195 G HN 1.033 nan 8.290 nan 0.000 0.329 196 H N 1.991 120.837 119.070 -0.373 0.000 2.353 196 H HA 0.108 4.664 4.556 -0.001 0.000 0.298 196 H C 1.488 176.891 175.328 0.126 0.000 1.103 196 H CA 3.028 59.108 56.048 0.052 0.000 1.293 196 H CB -0.029 29.650 29.762 -0.138 0.000 1.372 196 H HN 0.703 nan 8.280 nan 0.000 0.501 197 T N -4.996 109.520 114.554 -0.064 0.000 2.906 197 T HA 0.286 4.636 4.350 -0.001 0.000 0.295 197 T C -2.091 172.594 174.700 -0.024 0.000 1.075 197 T CA -1.821 60.241 62.100 -0.063 0.000 1.005 197 T CB 2.122 70.900 68.868 -0.149 0.000 1.136 197 T HN -0.202 nan 8.240 nan 0.000 0.498 198 P HA 0.005 nan 4.420 nan 0.000 0.217 198 P C 1.397 178.597 177.300 -0.167 0.000 1.151 198 P CA 1.454 64.459 63.100 -0.159 0.000 0.849 198 P CB -0.207 31.333 31.700 -0.266 0.000 0.787 199 G N -1.820 106.877 108.800 -0.172 0.000 3.284 199 G HA2 0.036 3.995 3.960 -0.001 0.000 0.236 199 G HA3 0.036 3.995 3.960 -0.001 0.000 0.236 199 G C 0.149 174.908 174.900 -0.235 0.000 1.158 199 G CA -0.040 44.907 45.100 -0.255 0.000 0.774 199 G HN 0.130 nan 8.290 nan 0.000 0.545 200 S N 0.847 116.457 115.700 -0.150 0.000 2.593 200 S HA 0.294 4.763 4.470 -0.001 0.000 0.300 200 S C 0.228 174.735 174.600 -0.155 0.000 1.267 200 S CA 0.519 58.658 58.200 -0.101 0.000 1.065 200 S CB 0.668 63.803 63.200 -0.108 0.000 0.807 200 S HN 0.259 nan 8.310 nan 0.000 0.499 201 T N 2.529 117.013 114.554 -0.116 0.000 2.916 201 T HA 0.601 4.951 4.350 -0.001 0.000 0.298 201 T C -0.358 174.257 174.700 -0.141 0.000 1.031 201 T CA -0.551 61.443 62.100 -0.178 0.000 0.993 201 T CB 1.658 70.335 68.868 -0.318 0.000 1.045 201 T HN 0.673 nan 8.240 nan 0.000 0.454 202 A N 2.438 125.202 122.820 -0.095 0.000 2.301 202 A HA 0.670 4.990 4.320 -0.001 0.000 0.298 202 A C -1.190 176.414 177.584 0.034 0.000 1.185 202 A CA -0.619 51.420 52.037 0.003 0.000 0.830 202 A CB 0.315 19.327 19.000 0.020 0.000 1.112 202 A HN 0.862 nan 8.150 nan 0.000 0.508 203 W N 1.490 123.015 121.300 0.374 0.000 2.429 203 W HA 0.516 5.175 4.660 -0.001 0.000 0.314 203 W C 0.330 177.229 176.519 0.633 0.000 1.062 203 W CA -0.112 57.562 57.345 0.549 0.000 1.211 203 W CB 2.245 32.059 29.460 0.590 0.000 1.305 203 W HN 0.791 nan 8.180 nan 0.000 0.476 204 T N 0.353 115.408 114.554 0.834 0.000 2.885 204 T HA 0.818 5.168 4.350 -0.001 0.000 0.285 204 T C -1.064 174.027 174.700 0.651 0.000 1.019 204 T CA -0.709 61.703 62.100 0.521 0.000 1.010 204 T CB 1.304 70.345 68.868 0.288 0.000 1.022 204 T HN 0.564 nan 8.240 nan 0.000 0.466 205 W N -0.289 121.083 121.300 0.119 0.000 3.074 205 W HA 0.655 5.314 4.660 -0.001 0.000 0.332 205 W C -1.640 174.840 176.519 -0.064 0.000 1.253 205 W CA -1.176 56.124 57.345 -0.074 0.000 1.180 205 W CB 0.625 29.848 29.460 -0.395 0.000 1.445 205 W HN 0.614 nan 8.180 nan 0.000 0.573 206 T N 2.546 117.140 114.554 0.067 0.000 2.756 206 T HA 0.232 4.582 4.350 -0.001 0.000 0.290 206 T C -0.944 173.782 174.700 0.044 0.000 0.985 206 T CA -0.161 61.934 62.100 -0.008 0.000 0.955 206 T CB 1.069 69.936 68.868 -0.002 0.000 0.930 206 T HN 0.451 nan 8.240 nan 0.000 0.451 207 D N 1.480 121.901 120.400 0.035 0.000 2.595 207 D HA 0.610 5.250 4.640 -0.001 0.000 0.268 207 D C -0.037 176.315 176.300 0.086 0.000 1.181 207 D CA -0.252 53.818 54.000 0.116 0.000 1.085 207 D CB 1.897 42.809 40.800 0.186 0.000 1.186 207 D HN 0.569 nan 8.370 nan 0.000 0.621 208 T N -1.864 112.771 114.554 0.135 0.000 2.906 208 T HA 0.824 5.174 4.350 -0.001 0.000 0.295 208 T C -0.448 174.277 174.700 0.041 0.000 1.075 208 T CA -0.919 61.228 62.100 0.078 0.000 1.005 208 T CB 1.888 70.812 68.868 0.094 0.000 1.136 208 T HN 0.347 nan 8.240 nan 0.000 0.498 209 R N 0.951 121.459 120.500 0.014 0.000 2.522 209 R HA 0.441 4.781 4.340 -0.001 0.000 0.283 209 R C -0.540 175.757 176.300 -0.005 0.000 1.074 209 R CA -0.891 55.204 56.100 -0.008 0.000 0.925 209 R CB 1.337 31.628 30.300 -0.015 0.000 1.205 209 R HN 1.015 nan 8.270 nan 0.000 0.436 210 N N 1.205 119.899 118.700 -0.010 0.000 2.721 210 N HA -0.259 4.480 4.740 -0.001 0.000 0.249 210 N C 0.651 176.162 175.510 0.001 0.000 1.072 210 N CA 0.607 53.653 53.050 -0.006 0.000 0.710 210 N CB -0.629 37.853 38.487 -0.008 0.000 0.993 210 N HN 1.112 nan 8.380 nan 0.000 0.547 211 G N -1.530 107.274 108.800 0.007 0.000 2.189 211 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.267 211 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.267 211 G C -0.028 174.880 174.900 0.014 0.000 0.975 211 G CA 0.870 45.978 45.100 0.013 0.000 0.644 211 G HN 0.355 nan 8.290 nan 0.000 0.537 212 K N 0.509 120.915 120.400 0.011 0.000 2.207 212 K HA 0.529 4.848 4.320 -0.001 0.000 0.255 212 K C -2.704 173.903 176.600 0.010 0.000 0.941 212 K CA -2.281 54.011 56.287 0.008 0.000 0.825 212 K CB 1.800 34.301 32.500 0.001 0.000 1.119 212 K HN -0.047 nan 8.250 nan 0.000 0.430 213 P HA 0.083 nan 4.420 nan 0.000 0.268 213 P C -0.709 176.587 177.300 -0.007 0.000 1.205 213 P CA -0.224 62.879 63.100 0.005 0.000 0.771 213 P CB 0.535 32.236 31.700 0.002 0.000 0.858 214 V N 5.253 125.157 119.914 -0.015 0.000 2.409 214 V HA 0.294 4.413 4.120 -0.001 0.000 0.290 214 V C 0.348 176.392 176.094 -0.084 0.000 1.017 214 V CA -0.601 61.675 62.300 -0.040 0.000 0.841 214 V CB 1.417 33.220 31.823 -0.034 0.000 1.003 214 V HN 0.413 nan 8.190 nan 0.000 0.426 215 R N 5.101 125.549 120.500 -0.087 0.000 2.272 215 R HA 0.487 4.827 4.340 -0.001 0.000 0.334 215 R C -0.528 175.650 176.300 -0.203 0.000 1.117 215 R CA -0.050 55.975 56.100 -0.125 0.000 0.966 215 R CB 0.450 30.708 30.300 -0.070 0.000 1.049 215 R HN 0.597 nan 8.270 nan 0.000 0.477 216 I N 2.080 122.410 120.570 -0.400 0.000 2.365 216 I HA 0.275 4.445 4.170 -0.001 0.000 0.291 216 I C 0.319 176.109 176.117 -0.545 0.000 1.004 216 I CA -0.340 60.618 61.300 -0.570 0.000 1.311 216 I CB 1.603 38.993 38.000 -1.017 0.000 1.401 216 I HN 0.556 nan 8.210 nan 0.000 0.491 217 A N 6.391 129.032 122.820 -0.298 0.000 2.310 217 A HA 0.360 4.680 4.320 -0.001 0.000 0.304 217 A C -1.097 176.500 177.584 0.022 0.000 1.231 217 A CA -0.372 51.593 52.037 -0.119 0.000 0.799 217 A CB 0.349 19.312 19.000 -0.062 0.000 1.162 217 A HN 0.583 nan 8.150 nan 0.000 0.486 218 Y N 3.260 123.563 120.300 0.005 0.000 2.650 218 Y HA 0.515 5.065 4.550 -0.001 0.000 0.343 218 Y C 0.372 176.365 175.900 0.154 0.000 1.078 218 Y CA -1.293 56.888 58.100 0.135 0.000 1.356 218 Y CB 0.036 38.734 38.460 0.397 0.000 1.204 218 Y HN 0.768 nan 8.280 nan 0.000 0.508 219 A N 4.624 127.439 122.820 -0.009 0.000 2.309 219 A HA 0.348 4.667 4.320 -0.001 0.000 0.298 219 A C -0.057 177.445 177.584 -0.136 0.000 1.165 219 A CA -0.670 51.353 52.037 -0.022 0.000 0.821 219 A CB 0.245 19.322 19.000 0.128 0.000 1.102 219 A HN 0.701 nan 8.150 nan 0.000 0.500 220 D N 1.210 121.548 120.400 -0.103 0.000 2.369 220 D HA 0.242 4.881 4.640 -0.001 0.000 0.241 220 D C 0.420 176.729 176.300 0.014 0.000 1.271 220 D CA 0.377 54.307 54.000 -0.118 0.000 0.942 220 D CB 0.632 41.392 40.800 -0.067 0.000 1.129 220 D HN 0.408 nan 8.370 nan 0.000 0.476 221 S N -0.031 115.633 115.700 -0.061 0.000 2.558 221 S HA 0.223 4.693 4.470 -0.001 0.000 0.288 221 S C 0.186 174.760 174.600 -0.044 0.000 1.318 221 S CA -0.273 57.891 58.200 -0.061 0.000 1.056 221 S CB 0.244 63.201 63.200 -0.404 0.000 0.853 221 S HN 0.257 nan 8.310 nan 0.000 0.505 226 A N 1.332 124.073 122.820 -0.132 0.000 3.355 226 A HA 0.659 4.979 4.320 -0.001 0.000 0.290 226 A C -2.968 174.115 177.584 -0.835 0.000 0.973 226 A CA -1.375 50.177 52.037 -0.807 0.000 0.933 226 A CB 0.219 18.950 19.000 -0.449 0.000 1.138 226 A HN 0.536 nan 8.150 nan 0.000 0.490 227 P HA 0.257 nan 4.420 nan 0.000 0.269 227 P C 1.044 178.421 177.300 0.128 0.000 1.263 227 P CA 1.606 64.668 63.100 -0.064 0.000 0.813 227 P CB 0.506 32.314 31.700 0.180 0.000 0.868 228 G N 2.801 111.658 108.800 0.094 0.000 2.168 228 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.263 228 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.263 228 G C -0.057 175.002 174.900 0.264 0.000 0.977 228 G CA -0.279 44.930 45.100 0.182 0.000 0.659 228 G HN 0.381 nan 8.290 nan 0.000 0.533 229 Y N 0.714 120.980 120.300 -0.057 0.000 2.511 229 Y HA 0.359 4.909 4.550 -0.001 0.000 0.332 229 Y C 1.076 176.934 175.900 -0.070 0.000 1.177 229 Y CA -1.025 56.980 58.100 -0.158 0.000 1.422 229 Y CB 0.549 38.748 38.460 -0.435 0.000 1.271 229 Y HN 0.352 nan 8.280 nan 0.000 0.550 230 Q N 3.685 123.586 119.800 0.169 0.000 2.296 230 Q HA 0.167 4.507 4.340 -0.001 0.000 0.263 230 Q C 0.007 176.051 176.000 0.073 0.000 1.026 230 Q CA -0.029 55.828 55.803 0.089 0.000 0.912 230 Q CB 0.361 29.148 28.738 0.081 0.000 1.198 230 Q HN 0.879 nan 8.270 nan 0.000 0.407 231 L N 2.619 123.832 121.223 -0.016 0.000 2.221 231 L HA 0.042 4.381 4.340 -0.001 0.000 0.202 231 L C 0.575 177.428 176.870 -0.029 0.000 1.074 231 L CA 0.566 55.371 54.840 -0.059 0.000 0.795 231 L CB 0.039 41.947 42.059 -0.251 0.000 0.960 231 L HN 0.607 nan 8.230 nan 0.000 0.458 232 Q N 0.026 119.804 119.800 -0.037 0.000 2.230 232 Q HA 0.412 4.751 4.340 -0.001 0.000 0.253 232 Q C 0.668 176.663 176.000 -0.008 0.000 0.919 232 Q CA 0.045 55.836 55.803 -0.020 0.000 0.908 232 Q CB 1.373 30.093 28.738 -0.029 0.000 1.245 232 Q HN 0.311 nan 8.270 nan 0.000 0.437 233 G N 2.459 111.254 108.800 -0.008 0.000 2.321 233 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.287 233 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.287 233 G C -0.134 174.764 174.900 -0.004 0.000 1.018 233 G CA 0.231 45.325 45.100 -0.011 0.000 0.855 233 G HN 0.621 nan 8.290 nan 0.000 0.507 234 N N 0.624 119.329 118.700 0.009 0.000 2.405 234 N HA 0.244 4.984 4.740 -0.001 0.000 0.260 234 N C -0.328 175.190 175.510 0.014 0.000 1.152 234 N CA -1.700 51.365 53.050 0.025 0.000 0.948 234 N CB 1.379 39.907 38.487 0.069 0.000 1.111 234 N HN 0.115 nan 8.380 nan 0.000 0.485 235 P HA -0.059 nan 4.420 nan 0.000 0.221 235 P C 0.830 178.119 177.300 -0.019 0.000 1.150 235 P CA 0.827 63.918 63.100 -0.016 0.000 0.800 235 P CB 0.524 32.212 31.700 -0.019 0.000 0.787 236 R N -1.982 118.502 120.500 -0.027 0.000 2.240 236 R HA 0.050 4.389 4.340 -0.001 0.000 0.203 236 R C 0.259 176.552 176.300 -0.012 0.000 1.011 236 R CA 0.494 56.559 56.100 -0.059 0.000 1.007 236 R CB -0.387 29.837 30.300 -0.128 0.000 0.911 236 R HN 0.243 nan 8.270 nan 0.000 0.468 237 Y N 0.314 120.560 120.300 -0.090 0.000 2.516 237 Y HA 0.326 4.876 4.550 -0.001 0.000 0.329 237 Y C -2.219 173.661 175.900 -0.034 0.000 1.095 237 Y CA -3.551 54.523 58.100 -0.043 0.000 1.213 237 Y CB 1.288 39.740 38.460 -0.012 0.000 1.109 237 Y HN -0.119 nan 8.280 nan 0.000 0.630 238 P HA -0.119 nan 4.420 nan 0.000 0.218 238 P C 0.691 177.858 177.300 -0.220 0.000 1.148 238 P CA 1.795 64.821 63.100 -0.123 0.000 0.822 238 P CB 0.252 31.778 31.700 -0.290 0.000 0.784 239 H N -1.645 117.547 119.070 0.205 0.000 2.524 239 H HA 0.205 4.761 4.556 -0.001 0.000 0.299 239 H C 1.656 176.998 175.328 0.023 0.000 1.074 239 H CA -0.269 55.857 56.048 0.129 0.000 1.115 239 H CB -0.423 29.423 29.762 0.140 0.000 1.522 239 H HN 0.130 nan 8.280 nan 0.000 0.543 240 L N 0.343 121.472 121.223 -0.158 0.000 2.013 240 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 240 L C 1.871 178.708 176.870 -0.054 0.000 1.073 240 L CA 1.561 56.047 54.840 -0.591 0.000 0.753 240 L CB -0.212 41.493 42.059 -0.590 0.000 0.890 240 L HN 0.177 nan 8.230 nan 0.000 0.432 241 I N -0.309 120.304 120.570 0.072 0.000 2.179 241 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 241 I C 2.373 178.536 176.117 0.076 0.000 1.088 241 I CA 1.439 62.847 61.300 0.179 0.000 1.357 241 I CB -0.334 37.787 38.000 0.201 0.000 1.051 241 I HN 0.289 nan 8.210 nan 0.000 0.409 242 E N 0.798 121.044 120.200 0.077 0.000 2.110 242 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 242 E C 1.705 178.291 176.600 -0.023 0.000 0.988 242 E CA 1.260 57.685 56.400 0.041 0.000 0.804 242 E CB -0.156 29.593 29.700 0.081 0.000 0.745 242 E HN 0.404 nan 8.360 nan 0.000 0.458 243 D N -0.471 119.923 120.400 -0.010 0.000 2.097 243 D HA -0.127 4.513 4.640 -0.001 0.000 0.197 243 D C 1.639 177.783 176.300 -0.261 0.000 0.984 243 D CA 0.929 54.886 54.000 -0.072 0.000 0.826 243 D CB -0.333 40.485 40.800 0.031 0.000 0.973 243 D HN 0.209 nan 8.370 nan 0.000 0.460 244 Y N 1.355 121.383 120.300 -0.452 0.000 2.128 244 Y HA -0.175 4.375 4.550 -0.001 0.000 0.284 244 Y C 2.541 177.687 175.900 -1.258 0.000 1.154 244 Y CA 1.409 58.955 58.100 -0.923 0.000 1.149 244 Y CB 0.011 37.751 38.460 -1.199 0.000 0.976 244 Y HN -0.086 nan 8.280 nan 0.000 0.505 245 R N -0.399 119.766 120.500 -0.559 0.000 2.081 245 R HA -0.177 4.162 4.340 -0.001 0.000 0.235 245 R C 2.339 178.517 176.300 -0.204 0.000 1.131 245 R CA 1.167 57.095 56.100 -0.287 0.000 0.960 245 R CB -0.434 29.847 30.300 -0.031 0.000 0.856 245 R HN 0.250 nan 8.270 nan 0.000 0.436 246 R N 0.774 121.161 120.500 -0.188 0.000 2.096 246 R HA -0.036 4.304 4.340 -0.001 0.000 0.235 246 R C 2.037 178.242 176.300 -0.158 0.000 1.127 246 R CA 1.407 57.433 56.100 -0.122 0.000 0.968 246 R CB -0.109 30.139 30.300 -0.087 0.000 0.861 246 R HN 0.126 nan 8.270 nan 0.000 0.440 247 S N 0.543 116.063 115.700 -0.301 0.000 2.383 247 S HA -0.083 4.386 4.470 -0.001 0.000 0.227 247 S C 1.622 176.104 174.600 -0.197 0.000 1.026 247 S CA 1.053 59.081 58.200 -0.288 0.000 0.981 247 S CB -0.282 62.666 63.200 -0.419 0.000 0.818 247 S HN 0.222 nan 8.310 nan 0.000 0.472 248 F N 2.195 122.068 119.950 -0.128 0.000 2.095 248 F HA -0.089 4.437 4.527 -0.001 0.000 0.298 248 F C 2.613 178.362 175.800 -0.085 0.000 1.104 248 F CA 0.381 58.306 58.000 -0.126 0.000 1.232 248 F CB -1.434 37.488 39.000 -0.131 0.000 0.987 248 F HN 0.188 nan 8.300 nan 0.000 0.475 249 A N -0.338 122.540 122.820 0.096 0.000 1.902 249 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 249 A C 2.290 179.886 177.584 0.021 0.000 1.181 249 A CA 2.282 54.348 52.037 0.048 0.000 0.623 249 A CB -1.371 17.645 19.000 0.026 0.000 0.818 249 A HN 0.371 nan 8.150 nan 0.000 0.443 250 T N -0.277 114.279 114.554 0.002 0.000 2.684 250 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 250 T C 1.893 176.586 174.700 -0.011 0.000 1.036 250 T CA 1.741 63.839 62.100 -0.003 0.000 1.148 250 T CB -0.472 68.393 68.868 -0.006 0.000 0.863 250 T HN 0.156 nan 8.240 nan 0.000 0.436 251 V N 1.485 121.403 119.914 0.007 0.000 2.343 251 V HA -0.166 3.953 4.120 -0.001 0.000 0.247 251 V C 2.595 178.707 176.094 0.031 0.000 1.051 251 V CA 1.839 64.156 62.300 0.028 0.000 1.036 251 V CB -0.635 31.228 31.823 0.067 0.000 0.654 251 V HN 0.385 nan 8.190 nan 0.000 0.451 252 R N 0.535 121.054 120.500 0.033 0.000 2.139 252 R HA -0.168 4.171 4.340 -0.001 0.000 0.243 252 R C 1.856 178.162 176.300 0.009 0.000 1.145 252 R CA 1.816 57.931 56.100 0.025 0.000 0.976 252 R CB -0.289 30.025 30.300 0.023 0.000 0.866 252 R HN 0.500 nan 8.270 nan 0.000 0.449 253 A N 0.514 123.333 122.820 -0.002 0.000 2.308 253 A HA 0.249 4.569 4.320 -0.001 0.000 0.217 253 A C 0.619 178.182 177.584 -0.036 0.000 1.216 253 A CA -0.351 51.679 52.037 -0.011 0.000 0.864 253 A CB 0.080 19.079 19.000 -0.002 0.000 0.902 253 A HN 0.184 nan 8.150 nan 0.000 0.499 254 L N 1.532 122.714 121.223 -0.069 0.000 2.461 254 L HA 0.189 4.528 4.340 -0.001 0.000 0.272 254 L C -1.861 174.961 176.870 -0.081 0.000 1.197 254 L CA -1.551 53.203 54.840 -0.142 0.000 0.836 254 L CB 0.167 42.115 42.059 -0.185 0.000 1.105 254 L HN 0.152 nan 8.230 nan 0.000 0.477 255 P HA -0.001 nan 4.420 nan 0.000 0.271 255 P C -0.649 176.618 177.300 -0.056 0.000 1.233 255 P CA -0.154 62.922 63.100 -0.040 0.000 0.764 255 P CB 0.682 32.376 31.700 -0.011 0.000 0.825 256 c N 4.447 123.021 118.600 -0.043 0.000 3.319 256 c HA 0.131 4.701 4.570 -0.001 0.000 0.200 256 c C 1.247 175.320 174.090 -0.028 0.000 1.332 256 c CA -0.442 55.863 56.329 -0.040 0.000 1.170 256 c CB -0.878 41.620 42.510 -0.019 0.000 1.855 256 c HN 0.521 nan 8.230 nan 0.000 0.593 257 D N 0.777 121.153 120.400 -0.040 0.000 2.117 257 D HA -0.003 4.637 4.640 -0.001 0.000 0.198 257 D C 0.707 177.002 176.300 -0.009 0.000 0.982 257 D CA 1.560 55.544 54.000 -0.027 0.000 0.828 257 D CB 0.411 41.190 40.800 -0.035 0.000 0.967 257 D HN 0.417 nan 8.370 nan 0.000 0.464 258 V N 1.461 121.367 119.914 -0.013 0.000 2.577 258 V HA 0.248 4.368 4.120 -0.001 0.000 0.303 258 V C -0.563 175.559 176.094 0.048 0.000 1.042 258 V CA -1.008 61.325 62.300 0.056 0.000 0.872 258 V CB 2.425 34.300 31.823 0.087 0.000 0.998 258 V HN -0.067 nan 8.190 nan 0.000 0.423 259 L N 6.657 127.957 121.223 0.128 0.000 2.289 259 L HA 0.741 5.080 4.340 -0.001 0.000 0.285 259 L C -0.912 176.069 176.870 0.184 0.000 1.049 259 L CA 0.334 55.236 54.840 0.102 0.000 0.804 259 L CB 1.049 43.152 42.059 0.073 0.000 1.195 259 L HN 0.572 nan 8.230 nan 0.000 0.428 260 L N 4.065 125.321 121.223 0.056 0.000 2.354 260 L HA 0.792 5.132 4.340 -0.001 0.000 0.269 260 L C -0.221 176.713 176.870 0.106 0.000 1.005 260 L CA -0.500 54.317 54.840 -0.037 0.000 0.819 260 L CB 2.422 44.388 42.059 -0.156 0.000 1.311 260 L HN 0.772 nan 8.230 nan 0.000 0.423 261 T N -2.210 112.367 114.554 0.037 0.000 2.906 261 T HA 0.466 4.816 4.350 -0.001 0.000 0.295 261 T C -2.438 172.330 174.700 0.114 0.000 1.075 261 T CA -1.987 60.096 62.100 -0.029 0.000 1.005 261 T CB 2.188 70.911 68.868 -0.242 0.000 1.136 261 T HN 0.188 nan 8.240 nan 0.000 0.498 262 P HA -0.104 nan 4.420 nan 0.000 0.215 262 P C 0.257 177.459 177.300 -0.163 0.000 1.157 262 P CA 1.191 64.224 63.100 -0.112 0.000 0.874 262 P CB -0.080 31.250 31.700 -0.616 0.000 0.790 263 H N -0.838 118.232 119.070 0.000 0.000 2.705 263 H HA 0.122 4.677 4.556 -0.001 0.000 0.291 263 H C -1.423 173.852 175.328 -0.089 0.000 1.085 263 H CA -1.797 54.204 56.048 -0.078 0.000 1.357 263 H CB 0.801 30.518 29.762 -0.075 0.000 1.419 263 H HN 0.168 nan 8.280 nan 0.000 0.462 264 P HA -0.117 nan 4.420 nan 0.000 0.220 264 P C 1.615 178.885 177.300 -0.051 0.000 1.148 264 P CA 0.981 63.973 63.100 -0.180 0.000 0.803 264 P CB 0.091 31.420 31.700 -0.618 0.000 0.782 265 G N 0.597 109.388 108.800 -0.015 0.000 2.448 265 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.219 265 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.219 265 G C 1.782 176.716 174.900 0.056 0.000 1.127 265 G CA 0.807 45.924 45.100 0.029 0.000 0.766 265 G HN 0.364 nan 8.290 nan 0.000 0.552 266 A N 1.008 123.869 122.820 0.069 0.000 1.972 266 A HA 0.048 4.368 4.320 -0.001 0.000 0.219 266 A C 2.445 180.059 177.584 0.050 0.000 1.169 266 A CA 2.189 54.290 52.037 0.105 0.000 0.635 266 A CB -0.322 18.773 19.000 0.158 0.000 0.810 266 A HN 0.731 nan 8.150 nan 0.000 0.446 267 S N -1.994 113.689 115.700 -0.029 0.000 2.568 267 S HA 0.216 4.685 4.470 -0.001 0.000 0.232 267 S C 0.374 175.017 174.600 0.072 0.000 0.975 267 S CA 0.207 58.394 58.200 -0.022 0.000 0.949 267 S CB -0.143 63.036 63.200 -0.036 0.000 0.829 267 S HN 0.457 nan 8.310 nan 0.000 0.479 268 N N -0.101 118.629 118.700 0.050 0.000 2.782 268 N HA -0.125 4.614 4.740 -0.001 0.000 0.251 268 N C -1.140 174.334 175.510 -0.061 0.000 1.101 268 N CA 0.856 53.901 53.050 -0.008 0.000 0.764 268 N CB -2.148 36.312 38.487 -0.044 0.000 1.122 268 N HN 0.678 nan 8.380 nan 0.000 0.561 269 W N 0.835 122.046 121.300 -0.148 0.000 2.218 269 W HA 0.329 4.988 4.660 -0.001 0.000 0.326 269 W C 0.750 177.120 176.519 -0.247 0.000 1.276 269 W CA 0.118 57.339 57.345 -0.207 0.000 1.210 269 W CB 0.579 29.837 29.460 -0.336 0.000 1.143 269 W HN -0.018 nan 8.180 nan 0.000 0.563 270 D N 2.327 122.761 120.400 0.056 0.000 2.404 270 D HA 0.099 4.739 4.640 -0.001 0.000 0.267 270 D C 0.291 176.704 176.300 0.189 0.000 1.194 270 D CA -0.545 53.484 54.000 0.047 0.000 0.910 270 D CB 0.161 40.980 40.800 0.032 0.000 1.090 270 D HN 0.221 nan 8.370 nan 0.000 0.511 271 Y N 1.758 122.188 120.300 0.216 0.000 2.333 271 Y HA -0.025 4.524 4.550 -0.001 0.000 0.290 271 Y C 2.335 178.319 175.900 0.140 0.000 1.144 271 Y CA 1.038 59.255 58.100 0.196 0.000 1.228 271 Y CB -0.631 37.908 38.460 0.132 0.000 0.985 271 Y HN 0.527 nan 8.280 nan 0.000 0.542 272 A N -0.487 122.487 122.820 0.258 0.000 2.206 272 A HA 0.272 4.591 4.320 -0.001 0.000 0.211 272 A C 2.115 179.779 177.584 0.132 0.000 1.158 272 A CA 0.841 52.980 52.037 0.171 0.000 0.761 272 A CB -0.718 18.362 19.000 0.134 0.000 0.801 272 A HN 0.262 nan 8.150 nan 0.000 0.473 273 A N -1.053 121.847 122.820 0.134 0.000 2.302 273 A HA 0.461 4.780 4.320 -0.001 0.000 0.219 273 A C 1.778 179.414 177.584 0.086 0.000 1.243 273 A CA 1.072 53.162 52.037 0.089 0.000 0.856 273 A CB -1.199 17.837 19.000 0.059 0.000 0.893 273 A HN 1.603 nan 8.150 nan 0.000 0.491 274 G N 0.353 109.222 108.800 0.116 0.000 2.692 274 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.339 274 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.339 274 G C 1.618 176.570 174.900 0.086 0.000 1.226 274 G CA 1.603 46.765 45.100 0.102 0.000 0.979 274 G HN 1.504 nan 8.290 nan 0.000 0.549 275 A N 0.176 123.027 122.820 0.051 0.000 2.067 275 A HA 0.251 4.571 4.320 -0.001 0.000 0.219 275 A C 1.858 179.443 177.584 0.003 0.000 1.158 275 A CA 1.985 54.038 52.037 0.027 0.000 0.661 275 A CB -0.139 18.871 19.000 0.016 0.000 0.801 275 A HN 0.609 nan 8.150 nan 0.000 0.452 290 G N 0.070 108.498 108.800 -0.620 0.000 3.233 290 G HA2 0.456 4.416 3.960 -0.001 0.000 0.234 290 G HA3 0.456 4.416 3.960 -0.001 0.000 0.234 290 G C 1.160 175.560 174.900 -0.833 0.000 1.137 290 G CA 1.301 45.459 45.100 -1.570 0.000 0.763 290 G HN 1.024 nan 8.290 nan 0.000 0.549 291 A N 1.525 124.074 122.820 -0.452 0.000 1.902 291 A HA 0.016 4.336 4.320 -0.001 0.000 0.217 291 A C 2.042 179.469 177.584 -0.261 0.000 1.181 291 A CA 1.245 53.113 52.037 -0.281 0.000 0.623 291 A CB -0.154 18.743 19.000 -0.171 0.000 0.818 291 A HN 0.333 nan 8.150 nan 0.000 0.443 292 K N 0.166 120.402 120.400 -0.273 0.000 2.437 292 K HA 0.408 4.728 4.320 -0.001 0.000 0.198 292 K C 0.454 176.921 176.600 -0.222 0.000 1.024 292 K CA 0.165 56.333 56.287 -0.199 0.000 1.148 292 K CB 0.000 32.416 32.500 -0.140 0.000 0.860 292 K HN 0.416 nan 8.250 nan 0.000 0.515 293 A N 1.645 124.246 122.820 -0.364 0.000 2.540 293 A HA 0.078 4.398 4.320 -0.001 0.000 0.239 293 A C 0.264 177.775 177.584 -0.123 0.000 1.061 293 A CA -0.120 51.719 52.037 -0.329 0.000 0.758 293 A CB -0.014 18.677 19.000 -0.515 0.000 0.991 293 A HN 0.279 nan 8.150 nan 0.000 0.502 294 L N 1.875 123.077 121.223 -0.036 0.000 2.452 294 L HA 0.248 4.588 4.340 -0.001 0.000 0.267 294 L C 1.485 178.376 176.870 0.035 0.000 1.188 294 L CA -0.280 54.570 54.840 0.016 0.000 0.821 294 L CB 0.394 42.495 42.059 0.071 0.000 1.102 294 L HN 0.934 nan 8.230 nan 0.000 0.470 295 T N -2.586 111.991 114.554 0.038 0.000 2.813 295 T HA 0.037 4.387 4.350 -0.001 0.000 0.297 295 T C 1.237 175.993 174.700 0.094 0.000 1.036 295 T CA -0.864 61.264 62.100 0.047 0.000 1.044 295 T CB 0.857 69.743 68.868 0.030 0.000 0.993 295 T HN 0.665 nan 8.240 nan 0.000 0.535 296 c N 1.059 119.713 118.600 0.089 0.000 2.413 296 c HA -0.048 4.522 4.570 -0.001 0.000 0.277 296 c C 2.869 177.035 174.090 0.127 0.000 1.265 296 c CA 0.648 57.062 56.329 0.141 0.000 1.752 296 c CB -1.235 41.326 42.510 0.084 0.000 1.998 296 c HN 0.990 nan 8.230 nan 0.000 0.489 297 K N 1.046 121.487 120.400 0.067 0.000 2.057 297 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 297 K C 2.263 178.882 176.600 0.033 0.000 1.049 297 K CA 1.699 58.008 56.287 0.037 0.000 0.931 297 K CB -0.307 32.204 32.500 0.018 0.000 0.714 297 K HN 0.508 nan 8.250 nan 0.000 0.440 298 A N 0.626 123.478 122.820 0.053 0.000 1.897 298 A HA -0.184 4.135 4.320 -0.001 0.000 0.215 298 A C 2.060 179.696 177.584 0.087 0.000 1.181 298 A CA 1.177 53.242 52.037 0.048 0.000 0.620 298 A CB -0.749 18.279 19.000 0.046 0.000 0.821 298 A HN 0.408 nan 8.150 nan 0.000 0.443 299 Y N 1.012 121.312 120.300 -0.000 0.000 2.128 299 Y HA -0.189 4.360 4.550 -0.001 0.000 0.284 299 Y C 2.612 178.509 175.900 -0.005 0.000 1.154 299 Y CA 1.342 59.448 58.100 0.010 0.000 1.149 299 Y CB -0.819 37.661 38.460 0.034 0.000 0.976 299 Y HN 0.293 nan 8.280 nan 0.000 0.505 300 A N -0.337 122.395 122.820 -0.146 0.000 1.902 300 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 300 A C 2.004 179.412 177.584 -0.293 0.000 1.181 300 A CA 1.946 53.838 52.037 -0.241 0.000 0.623 300 A CB -1.132 17.831 19.000 -0.061 0.000 0.818 300 A HN 0.613 nan 8.150 nan 0.000 0.443 301 D N -0.462 119.831 120.400 -0.177 0.000 2.117 301 D HA -0.004 4.636 4.640 -0.001 0.000 0.198 301 D C 2.032 178.208 176.300 -0.207 0.000 0.982 301 D CA 1.474 55.362 54.000 -0.186 0.000 0.828 301 D CB -0.154 40.589 40.800 -0.095 0.000 0.967 301 D HN 0.336 nan 8.370 nan 0.000 0.464 302 A N 0.473 123.206 122.820 -0.144 0.000 1.902 302 A HA 0.028 4.348 4.320 -0.001 0.000 0.217 302 A C 2.363 179.847 177.584 -0.168 0.000 1.181 302 A CA 2.037 54.010 52.037 -0.107 0.000 0.623 302 A CB -1.090 17.898 19.000 -0.019 0.000 0.818 302 A HN 0.333 nan 8.150 nan 0.000 0.443 303 A N -0.331 122.328 122.820 -0.268 0.000 1.902 303 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 303 A C 2.026 179.330 177.584 -0.467 0.000 1.181 303 A CA 1.878 53.746 52.037 -0.281 0.000 0.623 303 A CB -0.539 18.265 19.000 -0.328 0.000 0.818 303 A HN 0.680 nan 8.150 nan 0.000 0.443 304 E N -0.799 118.850 120.200 -0.920 0.000 2.072 304 E HA -0.225 4.125 4.350 -0.001 0.000 0.191 304 E C 2.112 178.505 176.600 -0.345 0.000 0.985 304 E CA 1.186 56.924 56.400 -1.104 0.000 0.801 304 E CB -0.099 28.909 29.700 -1.152 0.000 0.750 304 E HN 0.533 nan 8.360 nan 0.000 0.452 305 Q N 0.662 120.318 119.800 -0.239 0.000 2.084 305 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 305 Q C 2.041 178.007 176.000 -0.056 0.000 0.978 305 Q CA 1.439 57.177 55.803 -0.109 0.000 0.844 305 Q CB -0.338 28.345 28.738 -0.092 0.000 0.898 305 Q HN 0.257 nan 8.270 nan 0.000 0.426 306 K N -0.197 120.172 120.400 -0.052 0.000 2.057 306 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 306 K C 1.988 178.597 176.600 0.014 0.000 1.049 306 K CA 0.888 57.166 56.287 -0.015 0.000 0.931 306 K CB -0.217 32.282 32.500 -0.001 0.000 0.714 306 K HN 0.084 nan 8.250 nan 0.000 0.440 307 F N 1.998 121.882 119.950 -0.110 0.000 2.146 307 F HA -0.198 4.329 4.527 -0.001 0.000 0.298 307 F C 1.603 177.360 175.800 -0.073 0.000 1.096 307 F CA 1.670 59.620 58.000 -0.083 0.000 1.275 307 F CB -0.043 38.975 39.000 0.030 0.000 1.008 307 F HN 0.112 nan 8.300 nan 0.000 0.480 308 D N -0.011 120.460 120.400 0.118 0.000 2.144 308 D HA -0.112 4.528 4.640 -0.001 0.000 0.199 308 D C 2.454 178.717 176.300 -0.061 0.000 0.984 308 D CA 1.409 55.428 54.000 0.033 0.000 0.834 308 D CB -0.995 39.833 40.800 0.047 0.000 0.955 308 D HN 0.435 nan 8.370 nan 0.000 0.465 309 G N 0.420 109.183 108.800 -0.063 0.000 2.402 309 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.216 309 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.216 309 G C 1.476 176.308 174.900 -0.113 0.000 1.162 309 G CA 0.636 45.692 45.100 -0.072 0.000 0.777 309 G HN 0.283 nan 8.290 nan 0.000 0.539 310 Q N -0.285 119.415 119.800 -0.167 0.000 2.096 310 Q HA -0.036 4.304 4.340 -0.001 0.000 0.204 310 Q C 2.614 178.455 176.000 -0.264 0.000 0.982 310 Q CA 0.988 56.658 55.803 -0.221 0.000 0.850 310 Q CB -0.221 28.344 28.738 -0.289 0.000 0.901 310 Q HN 0.500 nan 8.270 nan 0.000 0.422 311 L N 0.032 121.042 121.223 -0.354 0.000 2.012 311 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 311 L C 2.555 179.333 176.870 -0.153 0.000 1.073 311 L CA 1.283 55.952 54.840 -0.286 0.000 0.748 311 L CB -0.599 41.302 42.059 -0.264 0.000 0.891 311 L HN 0.312 nan 8.230 nan 0.000 0.431 312 A N -0.135 122.616 122.820 -0.116 0.000 1.898 312 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 312 A C 2.295 179.838 177.584 -0.068 0.000 1.181 312 A CA 1.640 53.633 52.037 -0.073 0.000 0.620 312 A CB -0.337 18.631 19.000 -0.054 0.000 0.819 312 A HN 0.324 nan 8.150 nan 0.000 0.442 313 K N -0.501 119.853 120.400 -0.077 0.000 2.097 313 K HA -0.175 4.144 4.320 -0.001 0.000 0.206 313 K C 2.089 178.653 176.600 -0.061 0.000 1.049 313 K CA 1.477 57.727 56.287 -0.062 0.000 0.933 313 K CB -0.100 32.362 32.500 -0.063 0.000 0.717 313 K HN 0.733 nan 8.250 nan 0.000 0.442 314 E N 0.452 120.603 120.200 -0.083 0.000 2.047 314 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 314 E C 1.595 178.164 176.600 -0.052 0.000 0.987 314 E CA 1.450 57.807 56.400 -0.072 0.000 0.799 314 E CB 0.121 29.760 29.700 -0.101 0.000 0.752 314 E HN 0.129 nan 8.360 nan 0.000 0.449 315 T N 0.522 115.043 114.554 -0.055 0.000 2.746 315 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 315 T C 1.810 176.493 174.700 -0.029 0.000 1.039 315 T CA 1.304 63.381 62.100 -0.039 0.000 1.142 315 T CB -0.295 68.551 68.868 -0.038 0.000 0.866 315 T HN 0.348 nan 8.240 nan 0.000 0.444 316 A N 1.055 123.856 122.820 -0.031 0.000 2.015 316 A HA 0.326 4.645 4.320 -0.001 0.000 0.219 316 A C 1.505 179.077 177.584 -0.020 0.000 1.163 316 A CA 1.165 53.188 52.037 -0.024 0.000 0.646 316 A CB -0.795 18.190 19.000 -0.025 0.000 0.806 316 A HN 0.516 nan 8.150 nan 0.000 0.448 317 G N 0.000 108.787 108.800 -0.022 0.000 5.446 317 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 317 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 317 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 317 G HN 0.000 nan 8.290 nan 0.000 0.925