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 1h9m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKISARNVFK GTVSALKEGA VNAEVDILLG GGDKLAAVVT LESARSLQLA DATA SEQUENCE AGKEVVAVVK APWVLLMTDS SGYRLSARNI LTGTVKTIET GAVNAEVTLA DATA SEQUENCE LQGGTEITSM VTKEAVAELG LKPGASASAV IKASNVILGV P 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 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 K N 2.513 122.895 120.400 -0.031 0.000 2.419 2 K HA 0.701 5.021 4.320 -0.000 0.000 0.244 2 K C -1.447 175.130 176.600 -0.038 0.000 1.045 2 K CA -0.220 56.047 56.287 -0.034 0.000 1.004 2 K CB 1.598 34.082 32.500 -0.027 0.000 1.376 2 K HN 0.551 nan 8.250 nan 0.000 0.460 3 I N 0.583 121.122 120.570 -0.052 0.000 2.865 3 I HA 0.086 4.256 4.170 -0.000 0.000 0.302 3 I C 1.200 177.269 176.117 -0.080 0.000 1.140 3 I CA -0.252 61.012 61.300 -0.060 0.000 1.021 3 I CB 2.225 40.189 38.000 -0.060 0.000 1.233 3 I HN 0.527 nan 8.210 nan 0.000 0.427 4 S N 4.631 120.279 115.700 -0.087 0.000 2.406 4 S HA 0.122 4.592 4.470 -0.000 0.000 0.228 4 S C 1.068 175.580 174.600 -0.148 0.000 1.020 4 S CA 0.377 58.516 58.200 -0.103 0.000 0.965 4 S CB -0.309 62.835 63.200 -0.092 0.000 0.798 4 S HN 0.783 nan 8.310 nan 0.000 0.488 5 A N 2.487 125.197 122.820 -0.184 0.000 2.567 5 A HA 0.231 4.551 4.320 -0.000 0.000 0.240 5 A C 1.329 178.785 177.584 -0.214 0.000 1.053 5 A CA -0.313 51.571 52.037 -0.254 0.000 0.755 5 A CB 0.160 18.991 19.000 -0.281 0.000 0.978 5 A HN 0.390 nan 8.150 nan 0.000 0.507 6 R N 1.371 121.738 120.500 -0.222 0.000 2.236 6 R HA 0.010 4.350 4.340 -0.000 0.000 0.208 6 R C -0.500 175.655 176.300 -0.241 0.000 1.036 6 R CA 0.460 56.447 56.100 -0.188 0.000 1.001 6 R CB -0.252 29.958 30.300 -0.150 0.000 0.896 6 R HN 0.711 nan 8.270 nan 0.000 0.464 7 N N 0.769 119.283 118.700 -0.310 0.000 2.446 7 N HA 0.203 4.943 4.740 -0.000 0.000 0.265 7 N C -1.149 174.008 175.510 -0.590 0.000 0.975 7 N CA -0.240 52.483 53.050 -0.544 0.000 0.928 7 N CB 2.795 41.014 38.487 -0.446 0.000 1.160 7 N HN -0.251 nan 8.380 nan 0.000 0.495 8 V N 3.842 123.368 119.914 -0.646 0.000 2.398 8 V HA 0.426 4.546 4.120 -0.000 0.000 0.282 8 V C -0.839 175.035 176.094 -0.366 0.000 1.014 8 V CA -0.638 61.433 62.300 -0.381 0.000 0.838 8 V CB 0.119 31.825 31.823 -0.195 0.000 1.018 8 V HN 0.419 nan 8.190 nan 0.000 0.432 9 F N 2.789 122.739 119.950 -0.000 0.000 2.421 9 F HA 0.574 5.101 4.527 -0.000 0.000 0.337 9 F C 0.662 176.466 175.800 0.005 0.000 1.105 9 F CA -0.750 57.252 58.000 0.003 0.000 1.049 9 F CB 1.418 40.423 39.000 0.008 0.000 1.139 9 F HN 0.214 nan 8.300 nan 0.000 0.479 10 K N 1.746 122.256 120.400 0.184 0.000 2.143 10 K HA 0.763 5.083 4.320 -0.000 0.000 0.272 10 K C 0.142 176.799 176.600 0.094 0.000 1.001 10 K CA -0.562 55.789 56.287 0.108 0.000 0.915 10 K CB 1.657 34.197 32.500 0.067 0.000 1.047 10 K HN 0.906 nan 8.250 nan 0.000 0.458 11 G N 0.394 109.234 108.800 0.067 0.000 2.554 11 G HA2 0.375 4.335 3.960 -0.000 0.000 0.306 11 G HA3 0.375 4.335 3.960 -0.000 0.000 0.306 11 G C -1.452 173.468 174.900 0.032 0.000 1.320 11 G CA -0.521 44.605 45.100 0.044 0.000 0.800 11 G HN 0.388 nan 8.290 nan 0.000 0.481 12 T N 0.277 114.844 114.554 0.022 0.000 2.861 12 T HA 0.516 4.866 4.350 -0.000 0.000 0.287 12 T C -0.044 174.664 174.700 0.014 0.000 1.003 12 T CA -0.370 61.740 62.100 0.017 0.000 0.977 12 T CB 1.878 70.753 68.868 0.013 0.000 0.996 12 T HN 0.524 nan 8.240 nan 0.000 0.448 13 V N 3.675 123.598 119.914 0.015 0.000 2.540 13 V HA 0.077 4.197 4.120 -0.000 0.000 0.297 13 V C 1.483 177.581 176.094 0.008 0.000 1.024 13 V CA 0.583 62.891 62.300 0.012 0.000 1.105 13 V CB 0.750 32.581 31.823 0.013 0.000 0.938 13 V HN 1.168 nan 8.190 nan 0.000 0.482 14 S N 2.731 118.434 115.700 0.005 0.000 2.502 14 S HA 0.625 5.095 4.470 -0.000 0.000 0.215 14 S C 0.454 175.056 174.600 0.003 0.000 1.009 14 S CA 0.308 58.510 58.200 0.003 0.000 0.908 14 S CB 0.526 63.726 63.200 0.000 0.000 0.801 14 S HN 1.387 nan 8.310 nan 0.000 0.505 15 A N 0.273 123.096 122.820 0.004 0.000 2.583 15 A HA 0.690 5.010 4.320 -0.000 0.000 0.292 15 A C -2.144 175.443 177.584 0.005 0.000 1.045 15 A CA -0.725 51.314 52.037 0.004 0.000 0.672 15 A CB 0.857 19.858 19.000 0.002 0.000 1.283 15 A HN 0.681 nan 8.150 nan 0.000 0.419 16 L N 0.493 121.719 121.223 0.005 0.000 2.431 16 L HA 0.831 5.171 4.340 -0.000 0.000 0.266 16 L C -0.722 176.150 176.870 0.004 0.000 0.978 16 L CA -0.220 54.623 54.840 0.005 0.000 0.822 16 L CB 1.944 44.007 42.059 0.006 0.000 1.310 16 L HN 0.749 nan 8.230 nan 0.000 0.409 17 K N 3.761 124.163 120.400 0.004 0.000 2.502 17 K HA 0.448 4.768 4.320 -0.000 0.000 0.254 17 K C -1.168 175.433 176.600 0.002 0.000 0.947 17 K CA -0.404 55.884 56.287 0.002 0.000 0.834 17 K CB 1.198 33.699 32.500 0.001 0.000 1.112 17 K HN 0.739 nan 8.250 nan 0.000 0.427 18 E N 2.256 122.458 120.200 0.002 0.000 2.227 18 E HA 0.222 4.572 4.350 -0.000 0.000 0.282 18 E C 0.146 176.747 176.600 0.001 0.000 1.015 18 E CA -0.521 55.880 56.400 0.002 0.000 0.823 18 E CB 1.624 31.325 29.700 0.002 0.000 1.081 18 E HN 0.775 nan 8.360 nan 0.000 0.396 19 G N 1.244 110.044 108.800 0.000 0.000 2.849 19 G HA2 0.404 4.363 3.960 -0.000 0.000 0.174 19 G HA3 0.404 4.363 3.960 -0.000 0.000 0.174 19 G C 0.481 175.380 174.900 -0.001 0.000 1.370 19 G CA 0.290 45.389 45.100 -0.001 0.000 1.040 19 G HN 0.526 nan 8.290 nan 0.000 0.582 20 A N -1.554 121.265 122.820 -0.002 0.000 1.887 20 A HA 0.331 4.651 4.320 -0.000 0.000 0.210 20 A C 2.130 179.713 177.584 -0.002 0.000 1.221 20 A CA 2.385 54.421 52.037 -0.002 0.000 0.635 20 A CB -0.529 18.470 19.000 -0.002 0.000 0.881 20 A HN 1.241 nan 8.150 nan 0.000 0.456 21 V N -3.769 116.143 119.914 -0.003 0.000 3.612 21 V HA 0.328 4.448 4.120 -0.000 0.000 0.268 21 V C 0.132 176.224 176.094 -0.003 0.000 1.365 21 V CA -0.192 62.106 62.300 -0.003 0.000 1.044 21 V CB -0.454 31.366 31.823 -0.005 0.000 0.820 21 V HN 0.281 nan 8.190 nan 0.000 0.444 22 N N 0.842 119.540 118.700 -0.004 0.000 2.457 22 N HA 0.859 5.599 4.740 -0.000 0.000 0.290 22 N C -0.727 174.783 175.510 -0.001 0.000 1.232 22 N CA 0.373 53.421 53.050 -0.003 0.000 0.852 22 N CB 2.216 40.700 38.487 -0.006 0.000 1.313 22 N HN 0.529 nan 8.380 nan 0.000 0.522 23 A N -0.139 122.682 122.820 0.001 0.000 2.449 23 A HA 0.428 4.748 4.320 -0.000 0.000 0.302 23 A C -0.865 176.722 177.584 0.004 0.000 1.048 23 A CA -0.617 51.422 52.037 0.003 0.000 0.708 23 A CB 1.414 20.417 19.000 0.005 0.000 1.274 23 A HN 0.640 nan 8.150 nan 0.000 0.410 24 E N 1.484 121.686 120.200 0.003 0.000 2.156 24 E HA 0.567 4.917 4.350 -0.000 0.000 0.279 24 E C -1.458 175.146 176.600 0.007 0.000 0.965 24 E CA -0.442 55.960 56.400 0.004 0.000 0.789 24 E CB 1.276 30.977 29.700 0.002 0.000 1.098 24 E HN 0.399 nan 8.360 nan 0.000 0.397 25 V N 4.921 124.841 119.914 0.010 0.000 2.444 25 V HA 0.262 4.382 4.120 -0.000 0.000 0.294 25 V C -0.673 175.427 176.094 0.011 0.000 1.022 25 V CA -0.987 61.320 62.300 0.012 0.000 0.850 25 V CB 1.668 33.501 31.823 0.018 0.000 0.992 25 V HN 0.701 nan 8.190 nan 0.000 0.426 26 D N 5.145 125.549 120.400 0.007 0.000 2.193 26 D HA 0.653 5.293 4.640 -0.000 0.000 0.244 26 D C -0.497 175.805 176.300 0.003 0.000 1.064 26 D CA -0.043 53.959 54.000 0.003 0.000 0.845 26 D CB 2.768 43.568 40.800 -0.000 0.000 1.148 26 D HN 0.328 nan 8.370 nan 0.000 0.464 27 I N 1.525 122.095 120.570 -0.000 0.000 2.545 27 I HA 0.222 4.392 4.170 -0.000 0.000 0.292 27 I C -0.791 175.319 176.117 -0.011 0.000 1.040 27 I CA -1.061 60.240 61.300 0.001 0.000 1.068 27 I CB 2.373 40.378 38.000 0.010 0.000 1.251 27 I HN 0.077 nan 8.210 nan 0.000 0.424 28 L N 7.084 128.303 121.223 -0.006 0.000 2.282 28 L HA 0.550 4.890 4.340 -0.000 0.000 0.288 28 L C -0.767 176.095 176.870 -0.012 0.000 1.033 28 L CA -0.029 54.803 54.840 -0.013 0.000 0.807 28 L CB 0.808 42.862 42.059 -0.007 0.000 1.209 28 L HN 0.437 nan 8.230 nan 0.000 0.423 29 L N 4.361 125.566 121.223 -0.030 0.000 2.439 29 L HA 0.343 4.683 4.340 -0.000 0.000 0.261 29 L C 1.711 178.577 176.870 -0.006 0.000 1.153 29 L CA 0.071 54.896 54.840 -0.026 0.000 0.808 29 L CB 0.720 42.731 42.059 -0.080 0.000 1.126 29 L HN 0.840 nan 8.230 nan 0.000 0.460 30 G N 1.176 109.985 108.800 0.016 0.000 2.507 30 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.221 30 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.221 30 G C 0.636 175.544 174.900 0.013 0.000 1.119 30 G CA 0.752 45.866 45.100 0.023 0.000 0.751 30 G HN 0.758 nan 8.290 nan 0.000 0.574 31 G N -1.970 106.834 108.800 0.006 0.000 2.626 31 G HA2 0.515 4.475 3.960 -0.000 0.000 0.304 31 G HA3 0.515 4.475 3.960 -0.000 0.000 0.304 31 G C 1.046 175.937 174.900 -0.014 0.000 1.385 31 G CA 0.127 45.227 45.100 0.000 0.000 0.957 31 G HN 0.867 nan 8.290 nan 0.000 0.504 32 G N 2.248 111.040 108.800 -0.013 0.000 3.258 32 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.273 32 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.273 32 G C 0.552 175.434 174.900 -0.030 0.000 1.455 32 G CA 1.328 46.417 45.100 -0.018 0.000 1.369 32 G HN 0.663 nan 8.290 nan 0.000 0.783 33 D N 0.550 120.923 120.400 -0.045 0.000 2.400 33 D HA 0.366 5.006 4.640 -0.000 0.000 0.238 33 D C 0.572 176.829 176.300 -0.072 0.000 1.157 33 D CA 0.658 54.617 54.000 -0.069 0.000 0.889 33 D CB 0.636 41.371 40.800 -0.109 0.000 1.199 33 D HN 0.299 nan 8.370 nan 0.000 0.436 34 K N 0.878 121.234 120.400 -0.073 0.000 2.375 34 K HA 0.618 4.938 4.320 -0.000 0.000 0.249 34 K C -0.693 175.862 176.600 -0.075 0.000 0.942 34 K CA -0.677 55.574 56.287 -0.060 0.000 0.806 34 K CB 1.908 34.386 32.500 -0.037 0.000 1.227 34 K HN 0.236 nan 8.250 nan 0.000 0.430 35 L N 1.229 122.416 121.223 -0.060 0.000 2.371 35 L HA 0.730 5.070 4.340 -0.000 0.000 0.262 35 L C -0.976 175.882 176.870 -0.019 0.000 1.006 35 L CA -1.064 53.745 54.840 -0.052 0.000 0.818 35 L CB 2.199 44.220 42.059 -0.063 0.000 1.354 35 L HN 0.733 nan 8.230 nan 0.000 0.415 36 A N 1.524 124.340 122.820 -0.007 0.000 2.350 36 A HA 0.940 5.260 4.320 -0.000 0.000 0.324 36 A C -0.916 176.678 177.584 0.016 0.000 1.118 36 A CA -0.398 51.641 52.037 0.004 0.000 0.783 36 A CB 1.757 20.758 19.000 0.001 0.000 1.236 36 A HN 0.744 nan 8.150 nan 0.000 0.457 37 A N 1.068 123.900 122.820 0.020 0.000 2.435 37 A HA 0.727 5.047 4.320 -0.000 0.000 0.304 37 A C -1.141 176.453 177.584 0.017 0.000 1.064 37 A CA -0.483 51.571 52.037 0.028 0.000 0.727 37 A CB 1.534 20.561 19.000 0.045 0.000 1.284 37 A HN 1.195 nan 8.150 nan 0.000 0.415 38 V N 2.454 122.374 119.914 0.011 0.000 2.448 38 V HA 0.645 4.765 4.120 -0.000 0.000 0.295 38 V C -0.096 175.999 176.094 0.002 0.000 1.025 38 V CA -0.317 61.985 62.300 0.003 0.000 0.859 38 V CB 1.295 33.113 31.823 -0.008 0.000 0.988 38 V HN 1.162 nan 8.190 nan 0.000 0.431 39 V N 1.410 121.327 119.914 0.006 0.000 3.141 39 V HA 0.792 4.912 4.120 -0.000 0.000 0.312 39 V C 0.173 176.269 176.094 0.004 0.000 1.157 39 V CA -0.758 61.547 62.300 0.008 0.000 1.041 39 V CB 1.847 33.681 31.823 0.019 0.000 1.071 39 V HN 0.853 nan 8.190 nan 0.000 0.441 40 T N -0.156 114.400 114.554 0.003 0.000 2.926 40 T HA 0.230 4.580 4.350 -0.000 0.000 0.307 40 T C 0.901 175.603 174.700 0.004 0.000 1.059 40 T CA 0.317 62.418 62.100 0.002 0.000 1.122 40 T CB 0.883 69.752 68.868 0.002 0.000 0.972 40 T HN 0.999 nan 8.240 nan 0.000 0.545 41 L N 0.984 122.208 121.223 0.003 0.000 2.083 41 L HA 0.003 4.343 4.340 -0.000 0.000 0.209 41 L C 2.554 179.427 176.870 0.005 0.000 1.083 41 L CA 2.000 56.843 54.840 0.004 0.000 0.752 41 L CB -1.227 40.834 42.059 0.002 0.000 0.899 41 L HN 0.957 nan 8.230 nan 0.000 0.433 42 E N -0.759 119.444 120.200 0.005 0.000 2.118 42 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 42 E C 2.129 178.734 176.600 0.008 0.000 0.992 42 E CA 1.799 58.203 56.400 0.006 0.000 0.804 42 E CB -0.324 29.379 29.700 0.005 0.000 0.741 42 E HN 0.526 nan 8.360 nan 0.000 0.458 43 S N -0.207 115.498 115.700 0.010 0.000 2.368 43 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 43 S C 1.993 176.601 174.600 0.013 0.000 1.029 43 S CA 0.887 59.095 58.200 0.013 0.000 0.988 43 S CB -0.481 62.729 63.200 0.016 0.000 0.838 43 S HN 0.528 nan 8.310 nan 0.000 0.462 44 A N 2.053 124.880 122.820 0.012 0.000 1.908 44 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 44 A C 2.162 179.752 177.584 0.010 0.000 1.181 44 A CA 1.348 53.392 52.037 0.012 0.000 0.627 44 A CB -0.431 18.575 19.000 0.010 0.000 0.818 44 A HN 0.397 nan 8.150 nan 0.000 0.445 45 R N -1.096 119.409 120.500 0.009 0.000 2.075 45 R HA -0.041 4.298 4.340 -0.000 0.000 0.226 45 R C 2.609 178.914 176.300 0.008 0.000 1.114 45 R CA 1.245 57.350 56.100 0.008 0.000 0.972 45 R CB -0.510 29.794 30.300 0.006 0.000 0.869 45 R HN 0.548 nan 8.270 nan 0.000 0.437 46 S N 1.143 116.849 115.700 0.009 0.000 2.368 46 S HA -0.031 4.439 4.470 -0.000 0.000 0.225 46 S C 1.856 176.462 174.600 0.010 0.000 1.030 46 S CA 0.898 59.103 58.200 0.009 0.000 0.999 46 S CB -0.043 63.163 63.200 0.010 0.000 0.844 46 S HN 0.216 nan 8.310 nan 0.000 0.459 47 L N 0.874 122.104 121.223 0.012 0.000 2.552 47 L HA 0.137 4.477 4.340 -0.000 0.000 0.227 47 L C 0.658 177.535 176.870 0.012 0.000 1.146 47 L CA 0.422 55.270 54.840 0.014 0.000 0.858 47 L CB -0.501 41.568 42.059 0.017 0.000 0.969 47 L HN 0.428 nan 8.230 nan 0.000 0.451 48 Q N 0.257 120.064 119.800 0.011 0.000 2.453 48 Q HA -0.196 4.144 4.340 -0.000 0.000 0.294 48 Q C -0.353 175.653 176.000 0.010 0.000 1.295 48 Q CA 0.257 56.065 55.803 0.009 0.000 0.853 48 Q CB -1.964 26.779 28.738 0.009 0.000 1.193 48 Q HN 0.473 nan 8.270 nan 0.000 0.461 49 L N 0.426 121.656 121.223 0.012 0.000 2.462 49 L HA 0.445 4.784 4.340 -0.000 0.000 0.272 49 L C 0.606 177.483 176.870 0.010 0.000 1.166 49 L CA 0.360 55.207 54.840 0.012 0.000 0.880 49 L CB 0.450 42.518 42.059 0.014 0.000 1.142 49 L HN 0.357 nan 8.230 nan 0.000 0.473 50 A N 2.903 125.729 122.820 0.010 0.000 2.609 50 A HA 0.802 5.122 4.320 -0.000 0.000 0.291 50 A C -0.531 177.058 177.584 0.008 0.000 1.096 50 A CA -0.417 51.625 52.037 0.008 0.000 0.684 50 A CB 1.106 20.111 19.000 0.007 0.000 1.282 50 A HN 0.737 nan 8.150 nan 0.000 0.412 51 A N -0.342 122.482 122.820 0.007 0.000 2.565 51 A HA 0.473 4.793 4.320 -0.000 0.000 0.237 51 A C 1.670 179.259 177.584 0.007 0.000 1.053 51 A CA 1.332 53.373 52.037 0.006 0.000 0.755 51 A CB -0.772 18.231 19.000 0.005 0.000 0.980 51 A HN 2.865 nan 8.150 nan 0.000 0.506 52 G N 1.085 109.890 108.800 0.007 0.000 2.205 52 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.261 52 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.261 52 G C 0.422 175.328 174.900 0.010 0.000 0.980 52 G CA 0.797 45.902 45.100 0.008 0.000 0.632 52 G HN 1.091 nan 8.290 nan 0.000 0.533 53 K N 1.710 122.116 120.400 0.011 0.000 2.412 53 K HA 0.388 4.708 4.320 -0.000 0.000 0.281 53 K C 0.502 177.112 176.600 0.016 0.000 1.027 53 K CA -0.041 56.254 56.287 0.013 0.000 0.989 53 K CB 0.169 32.677 32.500 0.014 0.000 0.935 53 K HN 0.517 nan 8.250 nan 0.000 0.475 54 E N 2.281 122.491 120.200 0.016 0.000 2.313 54 E HA 0.274 4.624 4.350 -0.000 0.000 0.276 54 E C -0.769 175.845 176.600 0.024 0.000 1.031 54 E CA -0.765 55.647 56.400 0.020 0.000 0.857 54 E CB 1.815 31.526 29.700 0.019 0.000 1.040 54 E HN 0.196 nan 8.360 nan 0.000 0.408 55 V N 2.459 122.391 119.914 0.031 0.000 3.130 55 V HA 0.520 4.640 4.120 -0.000 0.000 0.310 55 V C -1.186 174.938 176.094 0.049 0.000 1.158 55 V CA -0.847 61.475 62.300 0.037 0.000 1.029 55 V CB 2.462 34.308 31.823 0.038 0.000 1.057 55 V HN 0.591 nan 8.190 nan 0.000 0.436 56 V N 1.855 121.802 119.914 0.053 0.000 2.581 56 V HA 1.014 5.133 4.120 -0.000 0.000 0.303 56 V C -0.095 176.055 176.094 0.093 0.000 1.041 56 V CA -0.390 61.952 62.300 0.070 0.000 0.907 56 V CB 1.321 33.168 31.823 0.041 0.000 0.994 56 V HN 1.376 nan 8.190 nan 0.000 0.442 57 A N 3.672 126.583 122.820 0.152 0.000 2.304 57 A HA 0.850 5.170 4.320 -0.000 0.000 0.323 57 A C -0.600 177.087 177.584 0.172 0.000 1.195 57 A CA -0.649 51.502 52.037 0.191 0.000 0.826 57 A CB 1.453 20.620 19.000 0.278 0.000 1.184 57 A HN 1.242 nan 8.150 nan 0.000 0.496 58 V N 3.144 123.132 119.914 0.124 0.000 2.409 58 V HA 0.537 4.657 4.120 -0.000 0.000 0.291 58 V C -0.610 175.533 176.094 0.082 0.000 1.020 58 V CA -0.425 61.895 62.300 0.035 0.000 0.848 58 V CB 1.494 33.329 31.823 0.019 0.000 0.990 58 V HN 0.655 nan 8.190 nan 0.000 0.430 59 V N 4.887 124.787 119.914 -0.022 0.000 2.569 59 V HA 0.397 4.517 4.120 -0.000 0.000 0.301 59 V C 0.005 175.895 176.094 -0.340 0.000 1.044 59 V CA -1.110 61.201 62.300 0.018 0.000 0.874 59 V CB 1.940 33.897 31.823 0.223 0.000 1.002 59 V HN 0.803 nan 8.190 nan 0.000 0.424 60 K N 2.190 121.999 120.400 -0.986 0.000 2.295 60 K HA 0.447 4.767 4.320 -0.000 0.000 0.270 60 K C 1.409 177.661 176.600 -0.579 0.000 1.011 60 K CA 0.398 56.076 56.287 -1.014 0.000 0.953 60 K CB 1.248 32.692 32.500 -1.759 0.000 0.956 60 K HN 0.821 nan 8.250 nan 0.000 0.477 61 A N 4.993 127.601 122.820 -0.354 0.000 1.917 61 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 61 A C -0.669 176.868 177.584 -0.080 0.000 1.182 61 A CA 1.341 53.282 52.037 -0.160 0.000 0.633 61 A CB -1.260 17.670 19.000 -0.116 0.000 0.819 61 A HN 0.656 nan 8.150 nan 0.000 0.448 62 P HA -0.100 nan 4.420 nan 0.000 0.239 62 P C 0.169 177.660 177.300 0.318 0.000 1.184 62 P CA 0.558 63.718 63.100 0.099 0.000 0.760 62 P CB -0.223 31.553 31.700 0.127 0.000 0.884 63 W N -0.385 120.924 121.300 0.015 0.000 3.290 63 W HA 0.190 4.850 4.660 0.000 0.000 0.287 63 W C 0.236 176.771 176.519 0.026 0.000 1.288 63 W CA -0.527 56.830 57.345 0.020 0.000 1.725 63 W CB -0.743 28.731 29.460 0.024 0.000 1.103 63 W HN -0.289 nan 8.180 nan 0.000 0.670 64 V N 2.687 122.729 119.914 0.215 0.000 2.370 64 V HA 0.248 4.368 4.120 -0.000 0.000 0.279 64 V C 0.062 176.215 176.094 0.098 0.000 1.029 64 V CA -0.803 61.582 62.300 0.143 0.000 0.870 64 V CB 0.982 32.873 31.823 0.112 0.000 0.984 64 V HN -0.322 nan 8.190 nan 0.000 0.451 65 L N 5.603 126.875 121.223 0.080 0.000 2.399 65 L HA 0.544 4.884 4.340 -0.000 0.000 0.265 65 L C -0.116 176.779 176.870 0.042 0.000 1.089 65 L CA 0.076 54.947 54.840 0.053 0.000 0.802 65 L CB 0.907 42.989 42.059 0.039 0.000 1.180 65 L HN 0.417 nan 8.230 nan 0.000 0.454 66 L N 2.525 123.767 121.223 0.030 0.000 2.346 66 L HA 0.662 5.002 4.340 -0.000 0.000 0.276 66 L C -0.463 176.416 176.870 0.016 0.000 1.006 66 L CA -0.335 54.520 54.840 0.024 0.000 0.817 66 L CB 1.766 43.838 42.059 0.022 0.000 1.272 66 L HN 0.599 nan 8.230 nan 0.000 0.421 67 M N 1.722 121.331 119.600 0.015 0.000 2.327 67 M HA 0.315 4.794 4.480 -0.000 0.000 0.298 67 M C 0.132 176.439 176.300 0.011 0.000 1.065 67 M CA -0.339 54.967 55.300 0.010 0.000 0.916 67 M CB 2.161 34.767 32.600 0.010 0.000 1.630 67 M HN 0.710 nan 8.290 nan 0.000 0.442 68 T N -1.109 113.450 114.554 0.009 0.000 2.990 68 T HA 0.270 4.619 4.350 -0.000 0.000 0.250 68 T C -0.224 174.484 174.700 0.013 0.000 1.041 68 T CA 0.079 62.185 62.100 0.011 0.000 1.010 68 T CB 0.053 68.926 68.868 0.009 0.000 1.003 68 T HN 0.659 nan 8.240 nan 0.000 0.499 69 D N 0.976 121.384 120.400 0.014 0.000 2.764 69 D HA 0.316 4.956 4.640 -0.000 0.000 0.227 69 D C 0.901 177.218 176.300 0.030 0.000 1.347 69 D CA -0.141 53.872 54.000 0.022 0.000 0.953 69 D CB 1.842 42.654 40.800 0.021 0.000 1.476 69 D HN 0.044 nan 8.370 nan 0.000 0.585 70 S N 1.516 117.243 115.700 0.045 0.000 2.461 70 S HA -0.018 4.451 4.470 -0.000 0.000 0.228 70 S C 0.782 175.462 174.600 0.133 0.000 1.005 70 S CA 0.610 58.855 58.200 0.075 0.000 0.942 70 S CB -0.262 62.985 63.200 0.078 0.000 0.776 70 S HN 0.545 nan 8.310 nan 0.000 0.514 71 S N 0.453 116.216 115.700 0.106 0.000 3.641 71 S HA -0.078 4.392 4.470 -0.000 0.000 0.346 71 S C 1.166 175.859 174.600 0.155 0.000 1.074 71 S CA 0.885 59.164 58.200 0.131 0.000 1.026 71 S CB -2.076 61.219 63.200 0.158 0.000 0.908 71 S HN 1.956 nan 8.310 nan 0.000 0.479 72 G N -1.267 107.590 108.800 0.095 0.000 2.184 72 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.264 72 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.264 72 G C 0.010 174.915 174.900 0.008 0.000 0.975 72 G CA 0.575 45.693 45.100 0.029 0.000 0.642 72 G HN 0.721 nan 8.290 nan 0.000 0.536 73 Y N 0.673 120.973 120.300 0.001 0.000 2.397 73 Y HA 0.510 5.059 4.550 -0.000 0.000 0.335 73 Y C 1.474 177.374 175.900 0.000 0.000 1.213 73 Y CA -0.045 58.055 58.100 0.001 0.000 1.391 73 Y CB 0.598 39.059 38.460 0.001 0.000 1.293 73 Y HN 0.086 nan 8.280 nan 0.000 0.557 74 R N 3.630 124.201 120.500 0.119 0.000 2.295 74 R HA 0.478 4.818 4.340 -0.000 0.000 0.324 74 R C -1.171 175.188 176.300 0.097 0.000 0.968 74 R CA -0.599 55.546 56.100 0.075 0.000 0.837 74 R CB 0.971 31.288 30.300 0.028 0.000 1.133 74 R HN 0.565 nan 8.270 nan 0.000 0.450 75 L N 1.057 122.324 121.223 0.074 0.000 2.387 75 L HA 0.278 4.618 4.340 -0.000 0.000 0.266 75 L C 1.528 178.421 176.870 0.038 0.000 1.059 75 L CA -0.331 54.545 54.840 0.060 0.000 0.801 75 L CB 1.858 43.943 42.059 0.043 0.000 1.223 75 L HN 0.732 nan 8.230 nan 0.000 0.456 76 S N -0.049 115.669 115.700 0.030 0.000 2.489 76 S HA 0.066 4.536 4.470 -0.000 0.000 0.228 76 S C 0.888 175.495 174.600 0.012 0.000 0.995 76 S CA 0.081 58.292 58.200 0.018 0.000 0.934 76 S CB -0.107 63.101 63.200 0.013 0.000 0.771 76 S HN 0.625 nan 8.310 nan 0.000 0.522 77 A N 2.664 125.492 122.820 0.014 0.000 2.515 77 A HA 0.326 4.646 4.320 -0.000 0.000 0.263 77 A C 1.314 178.905 177.584 0.011 0.000 1.096 77 A CA -0.503 51.541 52.037 0.012 0.000 0.769 77 A CB 0.139 19.148 19.000 0.016 0.000 1.040 77 A HN 0.296 nan 8.150 nan 0.000 0.505 78 R N 1.663 122.167 120.500 0.008 0.000 2.235 78 R HA -0.019 4.321 4.340 -0.000 0.000 0.213 78 R C -0.486 175.813 176.300 -0.002 0.000 1.059 78 R CA 0.556 56.658 56.100 0.003 0.000 0.997 78 R CB -0.158 30.143 30.300 0.002 0.000 0.884 78 R HN 0.696 nan 8.270 nan 0.000 0.462 79 N N 1.027 119.728 118.700 0.001 0.000 2.511 79 N HA 0.300 5.040 4.740 -0.000 0.000 0.249 79 N C -0.690 174.815 175.510 -0.008 0.000 0.971 79 N CA -0.118 52.925 53.050 -0.012 0.000 0.938 79 N CB 1.653 40.136 38.487 -0.007 0.000 1.131 79 N HN -0.009 nan 8.380 nan 0.000 0.505 80 I N 2.976 123.536 120.570 -0.017 0.000 2.439 80 I HA 0.345 4.515 4.170 -0.000 0.000 0.283 80 I C -0.620 175.484 176.117 -0.023 0.000 1.023 80 I CA -0.482 60.813 61.300 -0.009 0.000 1.100 80 I CB 1.568 39.569 38.000 0.002 0.000 1.238 80 I HN 0.145 nan 8.210 nan 0.000 0.445 81 L N 6.094 127.303 121.223 -0.023 0.000 2.343 81 L HA 0.525 4.865 4.340 -0.000 0.000 0.278 81 L C -0.340 176.522 176.870 -0.013 0.000 0.996 81 L CA -0.384 54.434 54.840 -0.037 0.000 0.831 81 L CB 1.898 43.914 42.059 -0.072 0.000 1.232 81 L HN 0.500 nan 8.230 nan 0.000 0.413 82 T N 1.779 116.327 114.554 -0.010 0.000 2.867 82 T HA 0.784 5.134 4.350 -0.000 0.000 0.282 82 T C 0.333 175.035 174.700 0.003 0.000 1.000 82 T CA -0.361 61.739 62.100 0.000 0.000 1.042 82 T CB 2.106 70.975 68.868 0.001 0.000 0.973 82 T HN 0.847 nan 8.240 nan 0.000 0.465 83 G N 1.213 110.019 108.800 0.009 0.000 2.677 83 G HA2 0.602 4.562 3.960 -0.000 0.000 0.283 83 G HA3 0.602 4.562 3.960 -0.000 0.000 0.283 83 G C -1.361 173.546 174.900 0.013 0.000 1.221 83 G CA -0.550 44.557 45.100 0.012 0.000 0.851 83 G HN 0.656 nan 8.290 nan 0.000 0.504 84 T N 0.443 115.006 114.554 0.015 0.000 2.848 84 T HA 0.510 4.860 4.350 -0.000 0.000 0.285 84 T C -0.177 174.532 174.700 0.015 0.000 0.995 84 T CA -0.265 61.842 62.100 0.013 0.000 0.970 84 T CB 1.878 70.753 68.868 0.011 0.000 0.976 84 T HN 0.500 nan 8.240 nan 0.000 0.441 85 V N 4.385 124.306 119.914 0.013 0.000 2.509 85 V HA 0.059 4.179 4.120 -0.000 0.000 0.297 85 V C 1.516 177.617 176.094 0.010 0.000 1.014 85 V CA 0.524 62.832 62.300 0.012 0.000 1.127 85 V CB 0.557 32.386 31.823 0.010 0.000 0.925 85 V HN 0.842 nan 8.190 nan 0.000 0.480 86 K N 3.355 123.762 120.400 0.011 0.000 2.102 86 K HA 0.096 4.416 4.320 -0.000 0.000 0.206 86 K C 0.700 177.303 176.600 0.005 0.000 1.031 86 K CA 1.097 57.389 56.287 0.008 0.000 0.962 86 K CB 0.473 32.979 32.500 0.010 0.000 0.811 86 K HN 0.831 nan 8.250 nan 0.000 0.453 87 T N -0.893 113.663 114.554 0.004 0.000 2.906 87 T HA 0.602 4.952 4.350 -0.000 0.000 0.295 87 T C -0.335 174.366 174.700 0.000 0.000 1.061 87 T CA -0.932 61.168 62.100 0.001 0.000 1.000 87 T CB 1.824 70.690 68.868 -0.003 0.000 1.103 87 T HN 0.087 nan 8.240 nan 0.000 0.486 88 I N 1.335 121.904 120.570 -0.001 0.000 2.466 88 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 88 I C -0.330 175.785 176.117 -0.003 0.000 1.026 88 I CA -0.704 60.595 61.300 -0.001 0.000 1.078 88 I CB 2.211 40.211 38.000 0.001 0.000 1.249 88 I HN 0.770 nan 8.210 nan 0.000 0.429 89 E N 4.986 125.182 120.200 -0.005 0.000 2.114 89 E HA 0.375 4.725 4.350 -0.000 0.000 0.266 89 E C -1.070 175.526 176.600 -0.005 0.000 0.896 89 E CA -0.436 55.960 56.400 -0.007 0.000 0.750 89 E CB 1.376 31.070 29.700 -0.010 0.000 1.121 89 E HN 0.505 nan 8.360 nan 0.000 0.413 90 T N 2.798 117.350 114.554 -0.004 0.000 2.845 90 T HA 0.459 4.809 4.350 -0.000 0.000 0.288 90 T C 0.341 175.039 174.700 -0.004 0.000 0.980 90 T CA -0.371 61.727 62.100 -0.003 0.000 1.071 90 T CB 1.535 70.402 68.868 -0.002 0.000 0.941 90 T HN 0.611 nan 8.240 nan 0.000 0.487 91 G N 0.752 109.550 108.800 -0.003 0.000 3.134 91 G HA2 0.596 4.556 3.960 -0.000 0.000 0.158 91 G HA3 0.596 4.556 3.960 -0.000 0.000 0.158 91 G C 1.002 175.901 174.900 -0.002 0.000 1.334 91 G CA 0.057 45.155 45.100 -0.003 0.000 1.001 91 G HN 0.732 nan 8.290 nan 0.000 0.600 92 A N -1.348 121.471 122.820 -0.001 0.000 1.881 92 A HA 0.335 4.654 4.320 -0.000 0.000 0.210 92 A C 2.168 179.752 177.584 0.001 0.000 1.239 92 A CA 2.541 54.578 52.037 -0.000 0.000 0.629 92 A CB -0.606 18.394 19.000 -0.000 0.000 0.906 92 A HN 1.261 nan 8.150 nan 0.000 0.460 93 V N -3.910 116.005 119.914 0.002 0.000 3.612 93 V HA 0.346 4.466 4.120 -0.000 0.000 0.268 93 V C 0.030 176.126 176.094 0.004 0.000 1.365 93 V CA -0.198 62.104 62.300 0.003 0.000 1.044 93 V CB -0.369 31.457 31.823 0.004 0.000 0.820 93 V HN 0.302 nan 8.190 nan 0.000 0.444 94 N N 0.839 119.541 118.700 0.003 0.000 2.381 94 N HA 0.857 5.597 4.740 -0.000 0.000 0.294 94 N C -0.868 174.643 175.510 0.001 0.000 1.216 94 N CA 0.380 53.432 53.050 0.004 0.000 0.803 94 N CB 2.346 40.835 38.487 0.004 0.000 1.372 94 N HN 0.521 nan 8.380 nan 0.000 0.500 95 A N 0.079 122.900 122.820 0.001 0.000 2.486 95 A HA 0.400 4.720 4.320 -0.000 0.000 0.300 95 A C -0.932 176.651 177.584 -0.002 0.000 1.048 95 A CA -0.617 51.419 52.037 -0.001 0.000 0.696 95 A CB 1.409 20.410 19.000 0.001 0.000 1.278 95 A HN 0.644 nan 8.150 nan 0.000 0.405 96 E N 1.831 122.027 120.200 -0.006 0.000 2.115 96 E HA 0.524 4.874 4.350 -0.000 0.000 0.282 96 E C -1.353 175.243 176.600 -0.006 0.000 0.987 96 E CA -0.359 56.035 56.400 -0.010 0.000 0.797 96 E CB 1.049 30.738 29.700 -0.019 0.000 1.086 96 E HN 0.396 nan 8.360 nan 0.000 0.397 97 V N 4.478 124.391 119.914 -0.001 0.000 2.398 97 V HA 0.293 4.413 4.120 -0.000 0.000 0.286 97 V C -0.013 176.085 176.094 0.006 0.000 1.026 97 V CA -0.592 61.711 62.300 0.004 0.000 0.868 97 V CB 1.752 33.580 31.823 0.009 0.000 0.982 97 V HN 0.719 nan 8.190 nan 0.000 0.443 98 T N 6.720 121.277 114.554 0.005 0.000 2.794 98 T HA 0.673 5.023 4.350 -0.000 0.000 0.280 98 T C -0.341 174.370 174.700 0.018 0.000 0.987 98 T CA -0.314 61.792 62.100 0.010 0.000 0.993 98 T CB 0.969 69.838 68.868 0.001 0.000 0.939 98 T HN 0.348 nan 8.240 nan 0.000 0.449 99 L N 1.991 123.232 121.223 0.031 0.000 2.334 99 L HA 0.801 5.141 4.340 -0.000 0.000 0.273 99 L C 0.231 177.124 176.870 0.039 0.000 1.013 99 L CA -1.364 53.495 54.840 0.032 0.000 0.816 99 L CB 1.481 43.563 42.059 0.038 0.000 1.278 99 L HN 0.637 nan 8.230 nan 0.000 0.431 100 A N 3.374 126.212 122.820 0.031 0.000 2.276 100 A HA 0.733 5.053 4.320 -0.000 0.000 0.316 100 A C -0.411 177.192 177.584 0.031 0.000 1.229 100 A CA -0.433 51.624 52.037 0.032 0.000 0.851 100 A CB 0.544 19.557 19.000 0.022 0.000 1.165 100 A HN 0.639 nan 8.150 nan 0.000 0.513 101 L N 0.883 122.128 121.223 0.038 0.000 2.397 101 L HA 0.641 4.981 4.340 -0.000 0.000 0.266 101 L C 1.264 178.144 176.870 0.018 0.000 1.040 101 L CA -0.952 53.904 54.840 0.025 0.000 0.800 101 L CB 0.625 42.700 42.059 0.027 0.000 1.324 101 L HN 0.838 nan 8.230 nan 0.000 0.469 102 Q N 0.007 119.812 119.800 0.007 0.000 2.255 102 Q HA 0.408 4.747 4.340 -0.000 0.000 0.280 102 Q C 0.885 176.890 176.000 0.008 0.000 1.068 102 Q CA 0.448 56.253 55.803 0.004 0.000 0.911 102 Q CB -0.192 28.544 28.738 -0.003 0.000 1.157 102 Q HN 0.957 nan 8.270 nan 0.000 0.380 103 G N 0.689 109.495 108.800 0.011 0.000 2.232 103 G HA2 0.176 4.136 3.960 -0.000 0.000 0.226 103 G HA3 0.176 4.136 3.960 -0.000 0.000 0.226 103 G C 1.282 176.195 174.900 0.021 0.000 0.996 103 G CA 0.928 46.037 45.100 0.014 0.000 0.626 103 G HN 2.489 nan 8.290 nan 0.000 0.509 104 G N -1.442 107.374 108.800 0.025 0.000 2.154 104 G HA2 0.046 4.006 3.960 -0.000 0.000 0.186 104 G HA3 0.046 4.006 3.960 -0.000 0.000 0.186 104 G C 0.193 175.120 174.900 0.045 0.000 1.000 104 G CA 0.683 45.801 45.100 0.029 0.000 0.664 104 G HN 1.542 nan 8.290 nan 0.000 0.513 105 T N 1.577 116.168 114.554 0.062 0.000 2.901 105 T HA 0.462 4.812 4.350 -0.000 0.000 0.301 105 T C 0.302 175.073 174.700 0.118 0.000 1.012 105 T CA 0.314 62.480 62.100 0.111 0.000 1.135 105 T CB 1.452 70.406 68.868 0.145 0.000 0.936 105 T HN 0.395 nan 8.240 nan 0.000 0.539 106 E N 1.642 121.915 120.200 0.122 0.000 2.222 106 E HA 0.649 4.999 4.350 -0.000 0.000 0.272 106 E C -0.623 176.071 176.600 0.157 0.000 0.982 106 E CA -0.739 55.719 56.400 0.097 0.000 0.842 106 E CB 2.204 31.927 29.700 0.038 0.000 1.144 106 E HN 0.472 nan 8.360 nan 0.000 0.397 107 I N 0.666 121.316 120.570 0.133 0.000 2.619 107 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 107 I C -1.211 174.948 176.117 0.071 0.000 1.100 107 I CA -0.174 61.227 61.300 0.168 0.000 1.043 107 I CB 2.094 40.258 38.000 0.274 0.000 1.239 107 I HN 0.378 nan 8.210 nan 0.000 0.420 108 T N 5.010 119.577 114.554 0.022 0.000 2.855 108 T HA 0.497 4.847 4.350 -0.000 0.000 0.281 108 T C -0.754 173.948 174.700 0.003 0.000 1.007 108 T CA -0.502 61.596 62.100 -0.002 0.000 1.009 108 T CB 1.495 70.338 68.868 -0.041 0.000 0.983 108 T HN 0.568 nan 8.240 nan 0.000 0.455 109 S N 2.015 117.719 115.700 0.008 0.000 2.542 109 S HA 0.710 5.180 4.470 -0.000 0.000 0.293 109 S C -0.954 173.648 174.600 0.004 0.000 1.089 109 S CA -0.857 57.353 58.200 0.016 0.000 0.961 109 S CB 1.213 64.433 63.200 0.035 0.000 1.062 109 S HN 0.625 nan 8.310 nan 0.000 0.483 110 M N 5.748 125.352 119.600 0.005 0.000 2.101 110 M HA 0.599 5.078 4.480 -0.000 0.000 0.340 110 M C -0.996 175.316 176.300 0.020 0.000 1.057 110 M CA -0.528 54.774 55.300 0.004 0.000 0.984 110 M CB 0.752 33.349 32.600 -0.006 0.000 1.560 110 M HN 0.570 nan 8.290 nan 0.000 0.435 111 V N 1.748 121.672 119.914 0.016 0.000 3.074 111 V HA 0.856 4.976 4.120 -0.000 0.000 0.314 111 V C 0.060 176.162 176.094 0.014 0.000 1.117 111 V CA -0.626 61.686 62.300 0.019 0.000 1.014 111 V CB 1.293 33.127 31.823 0.018 0.000 1.057 111 V HN 0.863 nan 8.190 nan 0.000 0.438 112 T N -1.134 113.428 114.554 0.013 0.000 2.855 112 T HA 0.145 4.495 4.350 -0.000 0.000 0.314 112 T C 0.995 175.699 174.700 0.007 0.000 1.077 112 T CA 0.550 62.656 62.100 0.009 0.000 1.095 112 T CB 0.896 69.769 68.868 0.008 0.000 0.987 112 T HN 0.855 nan 8.240 nan 0.000 0.546 113 K N 1.194 121.597 120.400 0.005 0.000 2.147 113 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 113 K C 3.011 179.613 176.600 0.003 0.000 1.049 113 K CA 1.804 58.093 56.287 0.003 0.000 0.936 113 K CB -1.270 31.232 32.500 0.003 0.000 0.722 113 K HN 0.895 nan 8.250 nan 0.000 0.446 114 E N -0.203 119.999 120.200 0.003 0.000 2.150 114 E HA 0.014 4.363 4.350 -0.000 0.000 0.193 114 E C 2.093 178.694 176.600 0.002 0.000 0.985 114 E CA 1.392 57.793 56.400 0.002 0.000 0.814 114 E CB -0.830 28.871 29.700 0.001 0.000 0.752 114 E HN 0.631 nan 8.360 nan 0.000 0.466 115 A N 0.408 123.229 122.820 0.003 0.000 1.933 115 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 115 A C 2.711 180.297 177.584 0.003 0.000 1.175 115 A CA 1.644 53.683 52.037 0.003 0.000 0.628 115 A CB -0.516 18.487 19.000 0.005 0.000 0.814 115 A HN 0.440 nan 8.150 nan 0.000 0.444 116 V N -0.149 119.768 119.914 0.004 0.000 2.332 116 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 116 V C 3.046 179.142 176.094 0.003 0.000 1.055 116 V CA 2.039 64.341 62.300 0.004 0.000 1.038 116 V CB -1.221 30.604 31.823 0.004 0.000 0.651 116 V HN 0.632 nan 8.190 nan 0.000 0.450 117 A N -0.030 122.791 122.820 0.003 0.000 1.855 117 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 117 A C 2.360 179.945 177.584 0.002 0.000 1.191 117 A CA 2.271 54.309 52.037 0.002 0.000 0.613 117 A CB -0.962 18.039 19.000 0.002 0.000 0.829 117 A HN 0.591 nan 8.150 nan 0.000 0.442 118 E N -0.051 120.150 120.200 0.001 0.000 2.118 118 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 118 E C 1.823 178.423 176.600 0.001 0.000 0.992 118 E CA 1.478 57.878 56.400 0.000 0.000 0.804 118 E CB -0.843 28.856 29.700 -0.002 0.000 0.741 118 E HN 0.626 nan 8.360 nan 0.000 0.458 119 L N -1.132 120.092 121.223 0.002 0.000 2.509 119 L HA 0.295 4.635 4.340 -0.000 0.000 0.222 119 L C 1.966 178.839 176.870 0.004 0.000 1.123 119 L CA 0.393 55.235 54.840 0.003 0.000 0.856 119 L CB 0.012 42.073 42.059 0.004 0.000 0.985 119 L HN 0.542 nan 8.230 nan 0.000 0.456 120 G N 1.384 110.186 108.800 0.004 0.000 2.221 120 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.265 120 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.265 120 G C 0.131 175.034 174.900 0.005 0.000 1.041 120 G CA -0.150 44.953 45.100 0.004 0.000 0.807 120 G HN 0.248 nan 8.290 nan 0.000 0.502 121 L N 0.170 121.396 121.223 0.005 0.000 2.416 121 L HA 0.558 4.898 4.340 -0.000 0.000 0.272 121 L C 0.801 177.674 176.870 0.005 0.000 1.161 121 L CA 0.546 55.389 54.840 0.006 0.000 0.845 121 L CB 0.821 42.885 42.059 0.007 0.000 1.119 121 L HN 0.541 nan 8.230 nan 0.000 0.464 122 K N 2.124 122.527 120.400 0.005 0.000 2.625 122 K HA 0.480 4.800 4.320 -0.000 0.000 0.284 122 K C -3.220 173.383 176.600 0.005 0.000 0.984 122 K CA -1.753 54.537 56.287 0.004 0.000 0.865 122 K CB 0.610 33.112 32.500 0.004 0.000 1.468 122 K HN 0.252 nan 8.250 nan 0.000 0.407 123 P HA 0.228 nan 4.420 nan 0.000 0.262 123 P C 1.015 178.318 177.300 0.005 0.000 1.182 123 P CA 2.088 65.191 63.100 0.005 0.000 0.761 123 P CB 0.394 32.096 31.700 0.003 0.000 0.795 124 G N 1.962 110.765 108.800 0.006 0.000 2.254 124 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.225 124 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.225 124 G C 0.412 175.316 174.900 0.007 0.000 1.003 124 G CA -0.046 45.057 45.100 0.006 0.000 0.622 124 G HN 0.839 nan 8.290 nan 0.000 0.507 125 A N 0.778 123.602 122.820 0.007 0.000 2.425 125 A HA 0.661 4.981 4.320 -0.000 0.000 0.249 125 A C 0.847 178.437 177.584 0.009 0.000 1.084 125 A CA 0.990 53.032 52.037 0.008 0.000 0.781 125 A CB 0.341 19.346 19.000 0.007 0.000 1.019 125 A HN 1.241 nan 8.150 nan 0.000 0.490 126 S N 0.506 116.211 115.700 0.009 0.000 2.548 126 S HA 0.605 5.075 4.470 -0.000 0.000 0.277 126 S C 0.200 174.806 174.600 0.011 0.000 1.315 126 S CA 0.229 58.435 58.200 0.009 0.000 1.050 126 S CB 0.988 64.193 63.200 0.009 0.000 0.918 126 S HN 1.642 nan 8.310 nan 0.000 0.497 127 A N 2.185 125.012 122.820 0.012 0.000 2.597 127 A HA 0.722 5.042 4.320 -0.000 0.000 0.292 127 A C -0.803 176.790 177.584 0.015 0.000 1.057 127 A CA -0.814 51.231 52.037 0.014 0.000 0.674 127 A CB 1.112 20.121 19.000 0.015 0.000 1.278 127 A HN 0.601 nan 8.150 nan 0.000 0.416 128 S N -0.036 115.673 115.700 0.016 0.000 2.503 128 S HA 0.767 5.236 4.470 -0.000 0.000 0.301 128 S C 0.029 174.642 174.600 0.022 0.000 1.087 128 S CA 0.035 58.244 58.200 0.016 0.000 1.042 128 S CB 1.721 64.929 63.200 0.013 0.000 1.043 128 S HN 1.691 nan 8.310 nan 0.000 0.489 129 A N 2.257 125.092 122.820 0.025 0.000 2.301 129 A HA 0.703 5.023 4.320 -0.000 0.000 0.298 129 A C -0.629 176.974 177.584 0.033 0.000 1.185 129 A CA -0.533 51.527 52.037 0.039 0.000 0.830 129 A CB 0.341 19.374 19.000 0.056 0.000 1.112 129 A HN 0.624 nan 8.150 nan 0.000 0.508 130 V N 4.045 123.984 119.914 0.042 0.000 2.409 130 V HA 0.472 4.591 4.120 -0.000 0.000 0.291 130 V C -0.493 175.635 176.094 0.057 0.000 1.020 130 V CA -0.103 62.220 62.300 0.038 0.000 0.848 130 V CB 1.131 32.971 31.823 0.029 0.000 0.990 130 V HN 0.732 nan 8.190 nan 0.000 0.430 131 I N 4.151 124.754 120.570 0.055 0.000 2.478 131 I HA 0.424 4.594 4.170 -0.000 0.000 0.287 131 I C -0.062 176.088 176.117 0.054 0.000 1.042 131 I CA -0.689 60.660 61.300 0.082 0.000 1.067 131 I CB 1.989 40.058 38.000 0.114 0.000 1.233 131 I HN 0.486 nan 8.210 nan 0.000 0.431 132 K N 3.573 123.998 120.400 0.042 0.000 2.382 132 K HA 0.273 4.593 4.320 -0.000 0.000 0.275 132 K C 1.171 177.780 176.600 0.015 0.000 1.009 132 K CA 0.274 56.569 56.287 0.013 0.000 0.970 132 K CB 1.244 33.735 32.500 -0.014 0.000 0.934 132 K HN 0.795 nan 8.250 nan 0.000 0.479 133 A N 2.371 125.195 122.820 0.006 0.000 1.978 133 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 133 A C 1.773 179.356 177.584 -0.001 0.000 1.170 133 A CA 2.046 54.089 52.037 0.010 0.000 0.636 133 A CB -0.589 18.413 19.000 0.004 0.000 0.810 133 A HN 0.824 nan 8.150 nan 0.000 0.448 134 S N -0.854 114.829 115.700 -0.030 0.000 2.607 134 S HA 0.007 4.476 4.470 -0.000 0.000 0.224 134 S C 0.711 175.244 174.600 -0.112 0.000 0.969 134 S CA 0.741 58.904 58.200 -0.061 0.000 0.927 134 S CB -0.639 62.516 63.200 -0.075 0.000 0.772 134 S HN 0.685 nan 8.310 nan 0.000 0.533 135 N N 0.583 119.230 118.700 -0.088 0.000 2.273 135 N HA 0.272 5.011 4.740 -0.000 0.000 0.231 135 N C -1.228 174.367 175.510 0.142 0.000 1.134 135 N CA -0.161 52.794 53.050 -0.159 0.000 0.856 135 N CB 1.133 39.550 38.487 -0.117 0.000 1.068 135 N HN 0.161 nan 8.380 nan 0.000 0.510 136 V N 1.852 121.839 119.914 0.122 0.000 2.384 136 V HA 0.384 4.504 4.120 -0.000 0.000 0.287 136 V C 0.061 176.257 176.094 0.171 0.000 1.020 136 V CA -0.701 61.719 62.300 0.199 0.000 0.850 136 V CB 1.679 33.589 31.823 0.144 0.000 0.987 136 V HN 0.136 nan 8.190 nan 0.000 0.436 137 I N 5.465 126.168 120.570 0.222 0.000 2.440 137 I HA 0.416 4.586 4.170 -0.000 0.000 0.294 137 I C -0.288 175.899 176.117 0.117 0.000 0.995 137 I CA -0.258 61.136 61.300 0.157 0.000 1.306 137 I CB 1.398 39.510 38.000 0.186 0.000 1.407 137 I HN 0.370 nan 8.210 nan 0.000 0.501 138 L N 4.462 125.735 121.223 0.083 0.000 2.330 138 L HA 0.778 5.118 4.340 -0.000 0.000 0.271 138 L C 0.177 177.079 176.870 0.054 0.000 1.013 138 L CA -0.603 54.279 54.840 0.070 0.000 0.816 138 L CB 1.910 44.002 42.059 0.055 0.000 1.287 138 L HN 0.652 nan 8.230 nan 0.000 0.435 139 G N 0.532 109.361 108.800 0.048 0.000 2.620 139 G HA2 0.631 4.591 3.960 -0.000 0.000 0.301 139 G HA3 0.631 4.591 3.960 -0.000 0.000 0.301 139 G C -1.322 173.595 174.900 0.030 0.000 1.347 139 G CA -0.461 44.660 45.100 0.035 0.000 0.971 139 G HN 0.464 nan 8.290 nan 0.000 0.488 140 V N 0.163 120.091 119.914 0.023 0.000 2.604 140 V HA 0.845 4.965 4.120 -0.000 0.000 0.305 140 V C -1.989 174.114 176.094 0.015 0.000 1.043 140 V CA -1.733 60.579 62.300 0.020 0.000 0.888 140 V CB 0.925 32.759 31.823 0.018 0.000 0.995 140 V HN 0.659 nan 8.190 nan 0.000 0.429 141 P HA 0.000 nan 4.420 nan 0.000 0.216 141 P CA 0.000 63.106 63.100 0.010 0.000 0.800 141 P CB 0.000 31.706 31.700 0.010 0.000 0.726