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 2zhx_1_K DATA FIRST_RESID 3 DATA SEQUENCE ARPLSELVER GWAAALEPVA DQVAHMGQFL RAEIAAGRRY LPAGSNVLRA DATA SEQUENCE FTFPFDNVRV LIVGQDPYPT PGHAVGLSFS VAPDVRPWPR SLANIFDEYT DATA SEQUENCE ADLGYPLPSN GDLTPWAQRG VLLLNRVLTV RPSNPASHRG KGWEAVTECA DATA SEQUENCE IRALAARAAP LVAILWGRDA STLKPMLAAG NCVAIESPHP SPLSASRGFF DATA SEQUENCE GSRPFSRANE LLVGMGAEPI DWRLP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.597 177.584 0.022 0.000 1.274 3 A CA 0.000 52.051 52.037 0.024 0.000 0.836 3 A CB 0.000 19.012 19.000 0.019 0.000 0.831 4 R N -0.667 119.843 120.500 0.016 0.000 2.610 4 R HA 0.543 4.852 4.340 -0.051 0.000 0.171 4 R C -1.882 174.424 176.300 0.010 0.000 0.892 4 R CA 1.357 57.464 56.100 0.012 0.000 1.086 4 R CB -1.687 28.618 30.300 0.008 0.000 1.320 4 R HN 0.791 nan 8.270 nan 0.000 0.582 5 P HA 0.296 nan 4.420 nan 0.000 0.279 5 P C 0.525 177.828 177.300 0.005 0.000 1.239 5 P CA -0.393 62.710 63.100 0.005 0.000 0.789 5 P CB 1.220 32.922 31.700 0.004 0.000 0.933 6 L N 1.698 122.920 121.223 -0.000 0.000 2.042 6 L HA -0.220 4.089 4.340 -0.051 0.000 0.210 6 L C 2.378 179.253 176.870 0.007 0.000 1.076 6 L CA 2.294 57.132 54.840 -0.003 0.000 0.749 6 L CB -0.742 41.308 42.059 -0.016 0.000 0.893 6 L HN 0.482 nan 8.230 nan 0.000 0.432 7 S N -1.340 114.365 115.700 0.009 0.000 2.462 7 S HA -0.263 4.176 4.470 -0.051 0.000 0.243 7 S C 1.631 176.244 174.600 0.021 0.000 1.003 7 S CA 1.456 59.665 58.200 0.016 0.000 0.970 7 S CB -0.282 62.925 63.200 0.011 0.000 0.762 7 S HN 0.527 nan 8.310 nan 0.000 0.510 8 E N 0.195 120.405 120.200 0.017 0.000 2.452 8 E HA 0.230 4.549 4.350 -0.051 0.000 0.197 8 E C 1.480 178.091 176.600 0.019 0.000 1.022 8 E CA 0.013 56.424 56.400 0.017 0.000 0.890 8 E CB 0.137 29.845 29.700 0.015 0.000 0.918 8 E HN 0.529 nan 8.360 nan 0.000 0.496 9 L N 0.334 121.569 121.223 0.020 0.000 2.470 9 L HA 0.188 4.497 4.340 -0.051 0.000 0.219 9 L C 0.717 177.601 176.870 0.023 0.000 1.071 9 L CA 0.002 54.855 54.840 0.022 0.000 0.850 9 L CB 1.027 43.100 42.059 0.023 0.000 1.040 9 L HN -0.019 nan 8.230 nan 0.000 0.475 10 V N -3.826 116.108 119.914 0.033 0.000 3.182 10 V HA 0.302 4.391 4.120 -0.051 0.000 0.308 10 V C 0.462 176.629 176.094 0.122 0.000 1.240 10 V CA -0.705 61.633 62.300 0.063 0.000 1.063 10 V CB 1.720 33.567 31.823 0.040 0.000 1.076 10 V HN 0.251 nan 8.190 nan 0.000 0.446 11 E N 1.406 121.742 120.200 0.227 0.000 2.515 11 E HA 0.055 4.374 4.350 -0.051 0.000 0.201 11 E C 0.853 177.565 176.600 0.186 0.000 1.071 11 E CA 0.719 57.255 56.400 0.226 0.000 0.880 11 E CB -0.181 29.742 29.700 0.372 0.000 0.828 11 E HN 1.013 nan 8.360 nan 0.000 0.540 12 R N -1.457 119.140 120.500 0.163 0.000 3.645 12 R HA -0.273 4.036 4.340 -0.051 0.000 0.571 12 R C 1.075 177.430 176.300 0.093 0.000 0.241 12 R CA 1.163 57.324 56.100 0.101 0.000 1.765 12 R CB -1.557 28.780 30.300 0.061 0.000 0.977 12 R HN 0.681 nan 8.270 nan 0.000 0.578 13 G N 0.287 109.075 108.800 -0.019 0.000 2.857 13 G HA2 -0.388 3.541 3.960 -0.051 0.000 0.237 13 G HA3 -0.388 3.541 3.960 -0.051 0.000 0.237 13 G C 0.937 175.500 174.900 -0.562 0.000 1.074 13 G CA 1.286 46.284 45.100 -0.171 0.000 0.742 13 G HN 0.735 nan 8.290 nan 0.000 0.555 14 W N 1.105 122.273 121.300 -0.219 0.000 2.418 14 W HA 0.316 4.947 4.660 -0.047 0.000 0.292 14 W C 3.018 179.396 176.519 -0.235 0.000 1.213 14 W CA 1.474 58.666 57.345 -0.255 0.000 1.283 14 W CB -0.356 29.112 29.460 0.013 0.000 1.119 14 W HN 0.504 nan 8.180 nan 0.000 0.542 15 A N 1.108 123.969 122.820 0.068 0.000 1.870 15 A HA -0.291 3.999 4.320 -0.051 0.000 0.219 15 A C 2.052 179.590 177.584 -0.077 0.000 1.224 15 A CA 3.176 55.209 52.037 -0.006 0.000 0.650 15 A CB -1.530 17.472 19.000 0.003 0.000 0.836 15 A HN 0.248 nan 8.150 nan 0.000 0.454 16 A N -0.564 122.174 122.820 -0.138 0.000 1.842 16 A HA 0.069 4.358 4.320 -0.051 0.000 0.217 16 A C 2.635 180.080 177.584 -0.232 0.000 1.206 16 A CA 3.132 55.064 52.037 -0.174 0.000 0.630 16 A CB -1.528 17.356 19.000 -0.193 0.000 0.839 16 A HN 1.540 nan 8.150 nan 0.000 0.447 17 A N -0.851 121.690 122.820 -0.466 0.000 1.929 17 A HA -0.230 4.059 4.320 -0.051 0.000 0.221 17 A C 2.130 179.620 177.584 -0.157 0.000 1.211 17 A CA 2.159 53.918 52.037 -0.464 0.000 0.657 17 A CB -0.719 17.727 19.000 -0.922 0.000 0.827 17 A HN 0.547 nan 8.150 nan 0.000 0.462 18 L N -1.526 119.639 121.223 -0.096 0.000 2.554 18 L HA 0.033 4.342 4.340 -0.051 0.000 0.225 18 L C 2.242 179.080 176.870 -0.053 0.000 1.104 18 L CA 0.505 55.315 54.840 -0.049 0.000 0.866 18 L CB -0.208 41.800 42.059 -0.084 0.000 1.047 18 L HN 0.566 nan 8.230 nan 0.000 0.468 19 E N 1.288 121.453 120.200 -0.059 0.000 2.136 19 E HA -0.278 4.041 4.350 -0.051 0.000 0.208 19 E C -0.603 175.976 176.600 -0.034 0.000 1.035 19 E CA 1.933 58.307 56.400 -0.044 0.000 0.838 19 E CB -0.666 29.007 29.700 -0.046 0.000 0.748 19 E HN 0.324 nan 8.360 nan 0.000 0.459 20 P HA -0.177 nan 4.420 nan 0.000 0.217 20 P C 1.306 178.593 177.300 -0.022 0.000 1.148 20 P CA 1.902 64.989 63.100 -0.021 0.000 0.834 20 P CB -0.103 31.589 31.700 -0.013 0.000 0.783 21 V N -5.448 114.452 119.914 -0.023 0.000 3.621 21 V HA 0.438 4.527 4.120 -0.051 0.000 0.285 21 V C 1.973 178.052 176.094 -0.026 0.000 1.346 21 V CA 0.408 62.695 62.300 -0.022 0.000 1.104 21 V CB -1.041 30.776 31.823 -0.010 0.000 0.913 21 V HN -0.008 nan 8.190 nan 0.000 0.432 22 A N 1.678 124.481 122.820 -0.028 0.000 1.894 22 A HA -0.344 3.945 4.320 -0.051 0.000 0.220 22 A C 1.934 179.509 177.584 -0.016 0.000 1.237 22 A CA 2.841 54.864 52.037 -0.023 0.000 0.660 22 A CB -0.969 18.018 19.000 -0.022 0.000 0.835 22 A HN 0.586 nan 8.150 nan 0.000 0.461 23 D N -1.357 119.032 120.400 -0.018 0.000 2.178 23 D HA -0.121 4.489 4.640 -0.051 0.000 0.201 23 D C 2.073 178.367 176.300 -0.010 0.000 0.980 23 D CA 1.242 55.234 54.000 -0.013 0.000 0.842 23 D CB -0.235 40.553 40.800 -0.021 0.000 0.948 23 D HN 0.409 nan 8.370 nan 0.000 0.472 24 Q N 0.812 120.595 119.800 -0.029 0.000 2.083 24 Q HA -0.067 4.243 4.340 -0.051 0.000 0.198 24 Q C 2.286 178.265 176.000 -0.035 0.000 0.969 24 Q CA 0.410 56.186 55.803 -0.046 0.000 0.838 24 Q CB -0.484 28.216 28.738 -0.063 0.000 0.900 24 Q HN 0.255 nan 8.270 nan 0.000 0.436 25 V N 0.586 120.487 119.914 -0.022 0.000 2.427 25 V HA -0.160 3.929 4.120 -0.051 0.000 0.248 25 V C 2.031 178.111 176.094 -0.024 0.000 1.051 25 V CA 1.987 64.280 62.300 -0.012 0.000 1.048 25 V CB -0.705 31.144 31.823 0.044 0.000 0.666 25 V HN 0.313 nan 8.190 nan 0.000 0.456 26 A N -0.236 122.582 122.820 -0.003 0.000 1.865 26 A HA -0.330 3.960 4.320 -0.051 0.000 0.217 26 A C 2.112 179.690 177.584 -0.010 0.000 1.191 26 A CA 2.422 54.459 52.037 -0.000 0.000 0.623 26 A CB -1.313 17.692 19.000 0.008 0.000 0.826 26 A HN 0.909 nan 8.150 nan 0.000 0.444 27 H N -0.832 118.181 119.070 -0.095 0.000 2.321 27 H HA -0.193 4.336 4.556 -0.045 0.000 0.295 27 H C 1.992 177.238 175.328 -0.136 0.000 1.102 27 H CA 2.531 58.513 56.048 -0.110 0.000 1.266 27 H CB -0.147 29.531 29.762 -0.140 0.000 1.363 27 H HN 0.325 nan 8.280 nan 0.000 0.492 28 M N -0.061 119.408 119.600 -0.218 0.000 2.086 28 M HA -0.062 4.387 4.480 -0.051 0.000 0.261 28 M C 2.711 178.899 176.300 -0.186 0.000 1.067 28 M CA 1.422 56.478 55.300 -0.407 0.000 1.116 28 M CB -1.645 30.381 32.600 -0.957 0.000 1.348 28 M HN 0.533 nan 8.290 nan 0.000 0.407 29 G N 0.150 108.887 108.800 -0.106 0.000 2.586 29 G HA2 -0.362 3.567 3.960 -0.051 0.000 0.218 29 G HA3 -0.362 3.567 3.960 -0.051 0.000 0.218 29 G C 1.561 176.418 174.900 -0.072 0.000 1.216 29 G CA 2.801 47.876 45.100 -0.040 0.000 0.786 29 G HN 0.568 nan 8.290 nan 0.000 0.583 30 Q N 0.021 119.760 119.800 -0.101 0.000 2.133 30 Q HA -0.178 4.131 4.340 -0.051 0.000 0.208 30 Q C 2.368 178.292 176.000 -0.126 0.000 0.991 30 Q CA 2.115 57.850 55.803 -0.114 0.000 0.867 30 Q CB -0.953 27.703 28.738 -0.137 0.000 0.911 30 Q HN 0.784 nan 8.270 nan 0.000 0.417 31 F N 0.422 120.166 119.950 -0.344 0.000 2.102 31 F HA -0.097 4.418 4.527 -0.021 0.000 0.298 31 F C 2.088 177.778 175.800 -0.183 0.000 1.105 31 F CA 1.795 59.605 58.000 -0.317 0.000 1.239 31 F CB -0.103 38.634 39.000 -0.439 0.000 0.991 31 F HN 0.262 nan 8.300 nan 0.000 0.474 32 L N 0.375 121.317 121.223 -0.468 0.000 1.989 32 L HA -0.239 4.071 4.340 -0.051 0.000 0.211 32 L C 2.775 179.548 176.870 -0.163 0.000 1.071 32 L CA 1.710 56.288 54.840 -0.437 0.000 0.749 32 L CB -0.858 40.999 42.059 -0.337 0.000 0.890 32 L HN 0.085 nan 8.230 nan 0.000 0.431 33 R N -0.093 120.355 120.500 -0.086 0.000 2.083 33 R HA -0.188 4.121 4.340 -0.051 0.000 0.237 33 R C 2.425 178.681 176.300 -0.073 0.000 1.137 33 R CA 1.469 57.550 56.100 -0.031 0.000 0.951 33 R CB -0.616 29.671 30.300 -0.021 0.000 0.851 33 R HN 0.405 nan 8.270 nan 0.000 0.434 34 A N 1.332 124.078 122.820 -0.125 0.000 1.948 34 A HA -0.213 4.076 4.320 -0.051 0.000 0.220 34 A C 1.960 179.455 177.584 -0.148 0.000 1.177 34 A CA 1.472 53.437 52.037 -0.121 0.000 0.636 34 A CB -0.318 18.614 19.000 -0.113 0.000 0.815 34 A HN 0.233 nan 8.150 nan 0.000 0.449 35 E N -0.190 119.856 120.200 -0.257 0.000 2.051 35 E HA -0.144 4.175 4.350 -0.051 0.000 0.192 35 E C 2.044 178.599 176.600 -0.075 0.000 0.991 35 E CA 1.089 57.357 56.400 -0.220 0.000 0.799 35 E CB -0.364 29.125 29.700 -0.351 0.000 0.748 35 E HN 0.737 nan 8.360 nan 0.000 0.449 36 I N 1.121 121.673 120.570 -0.031 0.000 2.113 36 I HA -0.299 3.841 4.170 -0.051 0.000 0.238 36 I C 2.584 178.683 176.117 -0.031 0.000 1.070 36 I CA 1.179 62.465 61.300 -0.023 0.000 1.332 36 I CB -0.503 37.491 38.000 -0.009 0.000 1.044 36 I HN 0.014 nan 8.210 nan 0.000 0.402 37 A N 0.873 123.674 122.820 -0.032 0.000 1.940 37 A HA -0.295 3.994 4.320 -0.051 0.000 0.221 37 A C 2.310 179.878 177.584 -0.027 0.000 1.190 37 A CA 2.224 54.244 52.037 -0.028 0.000 0.647 37 A CB -1.012 17.971 19.000 -0.028 0.000 0.821 37 A HN 0.516 nan 8.150 nan 0.000 0.457 38 A N -2.037 120.763 122.820 -0.034 0.000 2.264 38 A HA 0.372 4.661 4.320 -0.051 0.000 0.207 38 A C 1.940 179.513 177.584 -0.019 0.000 1.196 38 A CA 1.246 53.268 52.037 -0.026 0.000 0.778 38 A CB -1.221 17.759 19.000 -0.032 0.000 0.779 38 A HN 2.068 nan 8.150 nan 0.000 0.483 39 G N -0.566 108.222 108.800 -0.020 0.000 2.217 39 G HA2 -0.283 3.646 3.960 -0.051 0.000 0.246 39 G HA3 -0.283 3.646 3.960 -0.051 0.000 0.246 39 G C 0.314 175.204 174.900 -0.016 0.000 0.990 39 G CA 0.253 45.343 45.100 -0.016 0.000 0.627 39 G HN 1.079 nan 8.290 nan 0.000 0.522 40 R N -0.024 120.468 120.500 -0.013 0.000 2.732 40 R HA 0.793 5.102 4.340 -0.051 0.000 0.278 40 R C 0.131 176.426 176.300 -0.008 0.000 0.976 40 R CA -0.941 55.159 56.100 -0.001 0.000 0.963 40 R CB 1.193 31.507 30.300 0.022 0.000 1.150 40 R HN 0.479 nan 8.270 nan 0.000 0.478 41 R N 1.200 121.691 120.500 -0.015 0.000 2.637 41 R HA 0.329 4.638 4.340 -0.051 0.000 0.291 41 R C -1.012 175.286 176.300 -0.003 0.000 0.963 41 R CA -1.005 55.046 56.100 -0.082 0.000 0.901 41 R CB 0.927 31.133 30.300 -0.156 0.000 1.160 41 R HN 0.746 nan 8.270 nan 0.000 0.457 42 Y N 0.602 120.931 120.300 0.048 0.000 2.316 42 Y HA 0.362 4.903 4.550 -0.016 0.000 0.324 42 Y C 0.576 176.487 175.900 0.018 0.000 1.267 42 Y CA -1.246 56.895 58.100 0.068 0.000 1.311 42 Y CB 0.623 39.182 38.460 0.165 0.000 1.267 42 Y HN 0.537 nan 8.280 nan 0.000 0.516 43 L N 1.955 123.276 121.223 0.164 0.000 2.286 43 L HA 0.310 4.619 4.340 -0.051 0.000 0.203 43 L C -1.044 175.894 176.870 0.113 0.000 1.068 43 L CA 0.337 55.216 54.840 0.065 0.000 0.811 43 L CB -1.355 40.718 42.059 0.024 0.000 0.989 43 L HN 0.561 nan 8.230 nan 0.000 0.467 44 P HA -0.084 nan 4.420 nan 0.000 0.223 44 P C -0.330 177.054 177.300 0.140 0.000 1.140 44 P CA 1.297 64.460 63.100 0.104 0.000 0.783 44 P CB -0.314 31.410 31.700 0.040 0.000 0.759 45 A N -2.014 120.936 122.820 0.216 0.000 2.012 45 A HA 0.090 4.379 4.320 -0.051 0.000 0.504 45 A C 1.426 179.127 177.584 0.195 0.000 0.596 45 A CA 0.091 52.214 52.037 0.143 0.000 0.413 45 A CB -1.986 17.050 19.000 0.060 0.000 2.918 45 A HN 0.419 nan 8.150 nan 0.000 0.406 46 G N 2.525 111.487 108.800 0.270 0.000 3.824 46 G HA2 -0.377 3.552 3.960 -0.051 0.000 0.280 46 G HA3 -0.377 3.552 3.960 -0.051 0.000 0.280 46 G C 1.811 176.802 174.900 0.152 0.000 0.963 46 G CA 1.791 47.041 45.100 0.250 0.000 0.865 46 G HN 2.086 nan 8.290 nan 0.000 1.379 47 S N 0.907 116.664 115.700 0.095 0.000 2.465 47 S HA -0.095 4.345 4.470 -0.051 0.000 0.241 47 S C 2.003 176.631 174.600 0.047 0.000 1.000 47 S CA 1.278 59.515 58.200 0.061 0.000 0.964 47 S CB -0.228 62.996 63.200 0.040 0.000 0.763 47 S HN 0.524 nan 8.310 nan 0.000 0.512 48 N N 0.559 119.291 118.700 0.055 0.000 2.373 48 N HA 0.134 4.844 4.740 -0.051 0.000 0.181 48 N C 1.478 176.991 175.510 0.004 0.000 1.082 48 N CA 0.165 53.233 53.050 0.030 0.000 0.885 48 N CB -0.151 38.358 38.487 0.038 0.000 0.977 48 N HN 0.158 nan 8.380 nan 0.000 0.462 49 V N 1.311 121.238 119.914 0.022 0.000 2.250 49 V HA -0.198 3.891 4.120 -0.051 0.000 0.250 49 V C 1.810 177.847 176.094 -0.095 0.000 1.060 49 V CA 1.520 63.790 62.300 -0.050 0.000 1.030 49 V CB -0.316 31.506 31.823 -0.001 0.000 0.643 49 V HN 0.290 nan 8.190 nan 0.000 0.445 50 L N -0.461 120.763 121.223 0.002 0.000 2.653 50 L HA 0.166 4.476 4.340 -0.051 0.000 0.231 50 L C 2.259 179.144 176.870 0.024 0.000 1.153 50 L CA 0.109 55.005 54.840 0.093 0.000 0.933 50 L CB -0.477 41.675 42.059 0.156 0.000 1.175 50 L HN 0.256 nan 8.230 nan 0.000 0.473 51 R N 1.505 121.980 120.500 -0.042 0.000 2.119 51 R HA -0.248 4.061 4.340 -0.051 0.000 0.246 51 R C 2.327 178.586 176.300 -0.069 0.000 1.146 51 R CA 1.803 57.873 56.100 -0.051 0.000 0.962 51 R CB -0.168 30.134 30.300 0.002 0.000 0.863 51 R HN 0.386 nan 8.270 nan 0.000 0.442 52 A N 0.190 122.894 122.820 -0.193 0.000 1.997 52 A HA -0.185 4.104 4.320 -0.051 0.000 0.221 52 A C 1.607 178.900 177.584 -0.486 0.000 1.172 52 A CA 1.527 53.360 52.037 -0.339 0.000 0.645 52 A CB -0.695 17.906 19.000 -0.665 0.000 0.813 52 A HN 0.471 nan 8.150 nan 0.000 0.454 53 F N -0.045 119.684 119.950 -0.368 0.000 2.664 53 F HA 0.103 4.597 4.527 -0.054 0.000 0.301 53 F C 1.702 177.255 175.800 -0.413 0.000 1.126 53 F CA 0.732 58.253 58.000 -0.799 0.000 1.373 53 F CB 0.007 38.474 39.000 -0.889 0.000 1.042 53 F HN 0.097 nan 8.300 nan 0.000 0.535 54 T N -1.616 112.864 114.554 -0.123 0.000 3.037 54 T HA 0.114 4.433 4.350 -0.051 0.000 0.251 54 T C 0.384 174.979 174.700 -0.176 0.000 1.079 54 T CA 0.169 62.163 62.100 -0.177 0.000 1.067 54 T CB -0.225 68.434 68.868 -0.347 0.000 0.948 54 T HN -0.084 nan 8.240 nan 0.000 0.496 55 F N 2.132 122.169 119.950 0.145 0.000 2.389 55 F HA 0.388 4.884 4.527 -0.052 0.000 0.337 55 F C -2.249 173.784 175.800 0.390 0.000 1.112 55 F CA -2.930 55.192 58.000 0.203 0.000 1.192 55 F CB 0.037 39.123 39.000 0.142 0.000 1.185 55 F HN -0.207 nan 8.300 nan 0.000 0.552 56 P HA -0.099 nan 4.420 nan 0.000 0.262 56 P C 0.360 177.898 177.300 0.398 0.000 1.182 56 P CA 0.314 63.640 63.100 0.376 0.000 0.761 56 P CB 0.294 32.126 31.700 0.220 0.000 0.795 57 F N 4.910 124.877 119.950 0.029 0.000 2.060 57 F HA -0.205 4.291 4.527 -0.052 0.000 0.295 57 F C 1.851 177.517 175.800 -0.222 0.000 1.120 57 F CA 1.969 59.688 58.000 -0.468 0.000 1.205 57 F CB -0.550 37.806 39.000 -1.075 0.000 0.986 57 F HN 0.349 nan 8.300 nan 0.000 0.470 58 D N -0.557 119.737 120.400 -0.176 0.000 2.271 58 D HA -0.300 4.309 4.640 -0.051 0.000 0.207 58 D C 1.515 177.700 176.300 -0.191 0.000 0.983 58 D CA 1.550 55.411 54.000 -0.230 0.000 0.878 58 D CB -1.226 39.549 40.800 -0.042 0.000 0.920 58 D HN 0.546 nan 8.370 nan 0.000 0.479 59 N N 0.147 118.793 118.700 -0.091 0.000 2.373 59 N HA -0.008 4.701 4.740 -0.051 0.000 0.181 59 N C -0.034 175.435 175.510 -0.068 0.000 1.082 59 N CA -0.153 52.867 53.050 -0.050 0.000 0.885 59 N CB 0.709 39.208 38.487 0.021 0.000 0.977 59 N HN -0.097 nan 8.380 nan 0.000 0.462 60 V N 1.772 121.632 119.914 -0.090 0.000 2.509 60 V HA -0.047 4.042 4.120 -0.051 0.000 0.297 60 V C 1.149 177.172 176.094 -0.117 0.000 1.014 60 V CA 0.906 63.162 62.300 -0.072 0.000 1.127 60 V CB 0.910 32.708 31.823 -0.041 0.000 0.925 60 V HN 0.295 nan 8.190 nan 0.000 0.480 61 R N 2.943 123.385 120.500 -0.098 0.000 2.435 61 R HA 0.335 4.644 4.340 -0.051 0.000 0.221 61 R C -0.585 175.669 176.300 -0.076 0.000 0.885 61 R CA 0.059 56.101 56.100 -0.098 0.000 1.018 61 R CB 1.267 31.504 30.300 -0.106 0.000 1.259 61 R HN 0.534 nan 8.270 nan 0.000 0.597 62 V N 1.986 121.855 119.914 -0.076 0.000 2.588 62 V HA 0.318 4.407 4.120 -0.051 0.000 0.304 62 V C -1.222 174.858 176.094 -0.022 0.000 1.042 62 V CA -0.975 61.300 62.300 -0.042 0.000 0.877 62 V CB 2.058 33.867 31.823 -0.024 0.000 0.996 62 V HN 0.002 nan 8.190 nan 0.000 0.425 63 L N 6.706 127.916 121.223 -0.021 0.000 2.295 63 L HA 0.695 5.004 4.340 -0.051 0.000 0.285 63 L C -0.698 176.128 176.870 -0.074 0.000 1.035 63 L CA 0.276 55.108 54.840 -0.014 0.000 0.806 63 L CB 1.062 43.125 42.059 0.006 0.000 1.214 63 L HN 0.585 nan 8.230 nan 0.000 0.426 64 I N 6.690 127.224 120.570 -0.058 0.000 2.521 64 I HA 0.243 4.382 4.170 -0.051 0.000 0.277 64 I C -0.531 175.590 176.117 0.007 0.000 1.054 64 I CA -0.821 60.387 61.300 -0.155 0.000 1.117 64 I CB 1.813 39.709 38.000 -0.173 0.000 1.217 64 I HN 0.486 nan 8.210 nan 0.000 0.469 65 V N 5.821 125.726 119.914 -0.015 0.000 2.530 65 V HA 0.779 4.869 4.120 -0.051 0.000 0.282 65 V C 0.465 176.638 176.094 0.132 0.000 1.048 65 V CA 0.350 62.676 62.300 0.044 0.000 0.997 65 V CB 1.022 32.855 31.823 0.018 0.000 0.987 65 V HN 0.718 nan 8.190 nan 0.000 0.477 66 G N 4.143 112.916 108.800 -0.044 0.000 2.705 66 G HA2 0.492 4.421 3.960 -0.051 0.000 0.299 66 G HA3 0.492 4.421 3.960 -0.051 0.000 0.299 66 G C -0.344 174.454 174.900 -0.171 0.000 1.315 66 G CA -0.439 44.484 45.100 -0.295 0.000 1.045 66 G HN 0.778 nan 8.290 nan 0.000 0.517 67 Q N -0.980 118.699 119.800 -0.201 0.000 1.738 67 Q HA 0.159 4.469 4.340 -0.051 0.000 0.471 67 Q C 0.161 176.073 176.000 -0.147 0.000 0.931 67 Q CA 0.272 56.006 55.803 -0.116 0.000 0.869 67 Q CB 0.066 28.758 28.738 -0.078 0.000 1.561 67 Q HN 0.727 nan 8.270 nan 0.000 0.400 68 D N 0.371 120.681 120.400 -0.150 0.000 2.442 68 D HA 0.338 4.947 4.640 -0.051 0.000 0.254 68 D C -2.524 173.631 176.300 -0.241 0.000 1.069 68 D CA -1.873 52.034 54.000 -0.155 0.000 1.017 68 D CB 0.541 41.296 40.800 -0.075 0.000 1.172 68 D HN -0.091 nan 8.370 nan 0.000 0.561 69 P HA 0.091 nan 4.420 nan 0.000 0.273 69 P C -0.611 176.583 177.300 -0.177 0.000 1.250 69 P CA -0.192 62.753 63.100 -0.259 0.000 0.793 69 P CB 0.024 31.629 31.700 -0.158 0.000 1.011 70 Y N 1.070 121.345 120.300 -0.042 0.000 2.620 70 Y HA 0.019 4.537 4.550 -0.054 0.000 0.330 70 Y C -0.738 175.145 175.900 -0.028 0.000 1.186 70 Y CA -1.216 56.881 58.100 -0.005 0.000 1.467 70 Y CB -0.806 37.700 38.460 0.078 0.000 1.262 70 Y HN 0.417 nan 8.280 nan 0.000 0.550 71 P HA -0.089 nan 4.420 nan 0.000 0.225 71 P C 0.469 177.752 177.300 -0.028 0.000 1.156 71 P CA 0.849 63.967 63.100 0.030 0.000 0.787 71 P CB 0.253 31.969 31.700 0.026 0.000 0.802 72 T N 0.232 114.724 114.554 -0.103 0.000 2.806 72 T HA 0.413 4.732 4.350 -0.051 0.000 0.290 72 T C -2.744 171.800 174.700 -0.259 0.000 0.966 72 T CA -2.430 59.509 62.100 -0.268 0.000 1.060 72 T CB 0.643 69.198 68.868 -0.522 0.000 0.927 72 T HN -0.192 nan 8.240 nan 0.000 0.485 73 P HA 0.270 nan 4.420 nan 0.000 0.265 73 P C 0.970 178.267 177.300 -0.006 0.000 1.193 73 P CA 0.881 63.945 63.100 -0.060 0.000 0.765 73 P CB 0.332 32.004 31.700 -0.046 0.000 0.823 74 G N 1.095 109.937 108.800 0.070 0.000 2.162 74 G HA2 -0.298 3.631 3.960 -0.051 0.000 0.260 74 G HA3 -0.298 3.631 3.960 -0.051 0.000 0.260 74 G C 0.821 175.880 174.900 0.265 0.000 0.976 74 G CA 0.291 45.474 45.100 0.138 0.000 0.655 74 G HN 0.678 nan 8.290 nan 0.000 0.533 75 H N 0.193 119.294 119.070 0.052 0.000 2.315 75 H HA 0.467 4.993 4.556 -0.050 0.000 0.318 75 H C 2.167 177.595 175.328 0.167 0.000 1.068 75 H CA 0.031 56.117 56.048 0.064 0.000 1.465 75 H CB 0.036 29.793 29.762 -0.008 0.000 1.475 75 H HN 0.593 nan 8.280 nan 0.000 0.597 76 A N 1.629 124.680 122.820 0.385 0.000 2.580 76 A HA 0.034 4.323 4.320 -0.051 0.000 0.244 76 A C 0.921 178.595 177.584 0.150 0.000 1.045 76 A CA 0.423 52.618 52.037 0.264 0.000 0.761 76 A CB 0.173 19.254 19.000 0.135 0.000 0.962 76 A HN 0.315 nan 8.150 nan 0.000 0.512 77 V N 2.991 122.972 119.914 0.112 0.000 3.380 77 V HA 0.467 4.556 4.120 -0.051 0.000 0.307 77 V C 1.271 177.390 176.094 0.042 0.000 1.434 77 V CA 1.104 63.451 62.300 0.079 0.000 1.075 77 V CB -0.554 31.319 31.823 0.083 0.000 0.954 77 V HN 2.207 nan 8.190 nan 0.000 0.444 78 G N 1.330 110.133 108.800 0.004 0.000 2.171 78 G HA2 -0.183 3.747 3.960 -0.051 0.000 0.238 78 G HA3 -0.183 3.747 3.960 -0.051 0.000 0.238 78 G C -0.331 174.530 174.900 -0.065 0.000 1.039 78 G CA 0.504 45.579 45.100 -0.043 0.000 0.759 78 G HN 0.551 nan 8.290 nan 0.000 0.501 79 L N -0.226 120.959 121.223 -0.063 0.000 2.505 79 L HA 0.446 4.755 4.340 -0.051 0.000 0.259 79 L C 0.471 177.298 176.870 -0.072 0.000 0.952 79 L CA -1.079 53.730 54.840 -0.052 0.000 0.840 79 L CB 2.063 44.132 42.059 0.018 0.000 1.358 79 L HN 0.103 nan 8.230 nan 0.000 0.409 80 S N 1.596 117.264 115.700 -0.054 0.000 2.626 80 S HA 0.115 4.555 4.470 -0.051 0.000 0.303 80 S C 0.641 175.335 174.600 0.157 0.000 1.256 80 S CA 0.296 58.459 58.200 -0.062 0.000 1.069 80 S CB -0.237 63.077 63.200 0.190 0.000 0.807 80 S HN 0.615 nan 8.310 nan 0.000 0.500 81 F N 0.049 119.948 119.950 -0.084 0.000 2.619 81 F HA -0.306 4.192 4.527 -0.049 0.000 0.604 81 F C 1.466 177.366 175.800 0.165 0.000 0.498 81 F CA 1.210 59.233 58.000 0.040 0.000 0.749 81 F CB -1.721 37.365 39.000 0.143 0.000 1.621 81 F HN 0.564 nan 8.300 nan 0.000 0.256 82 S N 0.524 116.377 115.700 0.256 0.000 2.566 82 S HA 0.438 4.877 4.470 -0.051 0.000 0.280 82 S C -0.013 174.724 174.600 0.227 0.000 1.343 82 S CA -0.027 58.262 58.200 0.148 0.000 1.036 82 S CB 0.735 63.977 63.200 0.070 0.000 0.866 82 S HN 0.768 nan 8.310 nan 0.000 0.526 83 V N 1.202 121.184 119.914 0.113 0.000 3.155 83 V HA 0.981 5.070 4.120 -0.051 0.000 0.313 83 V C 0.045 176.166 176.094 0.045 0.000 1.162 83 V CA -0.844 61.510 62.300 0.090 0.000 1.048 83 V CB 1.000 32.793 31.823 -0.049 0.000 1.092 83 V HN 1.091 nan 8.190 nan 0.000 0.447 84 A N 0.927 123.770 122.820 0.039 0.000 2.371 84 A HA 0.660 4.949 4.320 -0.051 0.000 0.257 84 A C -1.468 176.136 177.584 0.034 0.000 1.089 84 A CA -1.092 50.968 52.037 0.038 0.000 0.794 84 A CB 0.000 19.028 19.000 0.047 0.000 1.029 84 A HN 0.826 nan 8.150 nan 0.000 0.488 85 P HA -0.169 nan 4.420 nan 0.000 0.219 85 P C 0.713 178.044 177.300 0.051 0.000 1.146 85 P CA 1.576 64.708 63.100 0.052 0.000 0.808 85 P CB 0.091 31.811 31.700 0.033 0.000 0.779 86 D N -1.035 119.383 120.400 0.030 0.000 2.317 86 D HA -0.055 4.554 4.640 -0.051 0.000 0.211 86 D C 0.362 176.662 176.300 -0.000 0.000 0.966 86 D CA 0.382 54.392 54.000 0.017 0.000 0.876 86 D CB -0.732 40.079 40.800 0.018 0.000 0.927 86 D HN -0.000 nan 8.370 nan 0.000 0.519 87 V N 2.096 122.002 119.914 -0.015 0.000 2.409 87 V HA 0.024 4.113 4.120 -0.051 0.000 0.270 87 V C 1.506 177.570 176.094 -0.049 0.000 1.019 87 V CA -0.149 62.094 62.300 -0.096 0.000 1.066 87 V CB 0.372 32.037 31.823 -0.264 0.000 1.021 87 V HN 0.013 nan 8.190 nan 0.000 0.476 88 R N 7.612 128.057 120.500 -0.091 0.000 2.040 88 R HA 0.168 4.477 4.340 -0.051 0.000 0.219 88 R C -1.466 174.669 176.300 -0.276 0.000 1.216 88 R CA 0.449 56.447 56.100 -0.170 0.000 0.952 88 R CB -0.836 29.378 30.300 -0.144 0.000 0.833 88 R HN 0.567 nan 8.270 nan 0.000 0.456 89 P HA 0.062 nan 4.420 nan 0.000 0.269 89 P C -1.222 176.017 177.300 -0.101 0.000 1.263 89 P CA -0.051 62.924 63.100 -0.209 0.000 0.813 89 P CB -0.244 31.396 31.700 -0.100 0.000 0.868 90 W N 4.276 125.527 121.300 -0.082 0.000 2.375 90 W HA 0.578 5.206 4.660 -0.053 0.000 0.336 90 W C -2.658 173.781 176.519 -0.134 0.000 1.160 90 W CA -3.821 53.436 57.345 -0.147 0.000 1.266 90 W CB -1.678 27.709 29.460 -0.122 0.000 1.195 90 W HN 0.235 nan 8.180 nan 0.000 0.599 91 P HA -0.088 nan 4.420 nan 0.000 0.257 91 P C 1.144 178.494 177.300 0.084 0.000 1.162 91 P CA 0.196 63.294 63.100 -0.003 0.000 0.762 91 P CB 0.438 32.008 31.700 -0.215 0.000 0.753 92 R N 1.944 122.506 120.500 0.103 0.000 2.139 92 R HA -0.113 4.196 4.340 -0.051 0.000 0.243 92 R C 1.942 178.276 176.300 0.056 0.000 1.145 92 R CA 1.394 57.559 56.100 0.109 0.000 0.976 92 R CB -0.925 29.433 30.300 0.097 0.000 0.866 92 R HN 0.452 nan 8.270 nan 0.000 0.449 93 S N 1.289 117.022 115.700 0.056 0.000 2.353 93 S HA -0.146 4.294 4.470 -0.051 0.000 0.222 93 S C 1.886 176.395 174.600 -0.152 0.000 1.035 93 S CA 1.138 59.331 58.200 -0.011 0.000 1.025 93 S CB -0.288 63.035 63.200 0.204 0.000 0.902 93 S HN 0.182 nan 8.310 nan 0.000 0.440 94 L N 1.918 123.073 121.223 -0.112 0.000 2.042 94 L HA -0.082 4.227 4.340 -0.051 0.000 0.210 94 L C 2.320 178.836 176.870 -0.589 0.000 1.076 94 L CA 2.001 56.591 54.840 -0.418 0.000 0.749 94 L CB -1.141 40.645 42.059 -0.456 0.000 0.893 94 L HN 0.252 nan 8.230 nan 0.000 0.432 95 A N -0.173 122.499 122.820 -0.246 0.000 1.859 95 A HA -0.308 3.981 4.320 -0.051 0.000 0.217 95 A C 2.135 179.791 177.584 0.119 0.000 1.198 95 A CA 2.238 54.310 52.037 0.059 0.000 0.629 95 A CB -1.062 18.119 19.000 0.302 0.000 0.830 95 A HN 0.617 nan 8.150 nan 0.000 0.446 96 N N 0.173 118.939 118.700 0.110 0.000 2.061 96 N HA -0.165 4.545 4.740 -0.051 0.000 0.193 96 N C 1.649 177.317 175.510 0.263 0.000 1.030 96 N CA 1.800 54.996 53.050 0.243 0.000 0.856 96 N CB -0.629 37.892 38.487 0.058 0.000 1.023 96 N HN 0.630 nan 8.380 nan 0.000 0.424 97 I N 0.224 120.754 120.570 -0.065 0.000 2.118 97 I HA -0.304 3.835 4.170 -0.051 0.000 0.241 97 I C 1.822 178.189 176.117 0.417 0.000 1.070 97 I CA 1.147 62.493 61.300 0.075 0.000 1.327 97 I CB -0.462 37.396 38.000 -0.237 0.000 1.034 97 I HN -0.029 nan 8.210 nan 0.000 0.405 98 F N 1.347 121.389 119.950 0.153 0.000 2.120 98 F HA -0.249 4.248 4.527 -0.051 0.000 0.300 98 F C 2.409 178.404 175.800 0.326 0.000 1.095 98 F CA 1.217 59.297 58.000 0.134 0.000 1.249 98 F CB -1.187 37.765 39.000 -0.079 0.000 0.995 98 F HN 0.178 nan 8.300 nan 0.000 0.480 99 D N -0.056 120.642 120.400 0.498 0.000 2.092 99 D HA -0.198 4.412 4.640 -0.051 0.000 0.193 99 D C 2.193 178.706 176.300 0.355 0.000 0.994 99 D CA 1.499 55.723 54.000 0.375 0.000 0.828 99 D CB -0.426 40.556 40.800 0.302 0.000 0.963 99 D HN 0.207 nan 8.370 nan 0.000 0.450 100 E N 0.113 120.594 120.200 0.469 0.000 2.160 100 E HA -0.210 4.109 4.350 -0.051 0.000 0.195 100 E C 2.028 178.847 176.600 0.365 0.000 0.991 100 E CA 0.842 57.426 56.400 0.306 0.000 0.810 100 E CB -0.533 29.176 29.700 0.015 0.000 0.742 100 E HN 0.479 nan 8.360 nan 0.000 0.466 101 Y N 0.870 121.427 120.300 0.429 0.000 2.114 101 Y HA -0.241 4.278 4.550 -0.050 0.000 0.284 101 Y C 2.391 178.341 175.900 0.084 0.000 1.143 101 Y CA 2.988 61.237 58.100 0.248 0.000 1.135 101 Y CB -1.025 37.469 38.460 0.056 0.000 0.980 101 Y HN 0.186 nan 8.280 nan 0.000 0.499 102 T N -1.100 113.560 114.554 0.177 0.000 2.788 102 T HA -0.154 4.165 4.350 -0.051 0.000 0.268 102 T C 2.048 176.708 174.700 -0.067 0.000 1.044 102 T CA 1.313 63.411 62.100 -0.004 0.000 1.139 102 T CB -1.080 67.876 68.868 0.146 0.000 0.867 102 T HN 0.441 nan 8.240 nan 0.000 0.454 103 A N 1.968 124.788 122.820 0.000 0.000 1.873 103 A HA -0.057 4.232 4.320 -0.051 0.000 0.215 103 A C 2.233 179.764 177.584 -0.089 0.000 1.186 103 A CA 1.736 53.750 52.037 -0.038 0.000 0.616 103 A CB -0.996 17.995 19.000 -0.015 0.000 0.823 103 A HN 0.519 nan 8.150 nan 0.000 0.442 104 D N -0.215 120.137 120.400 -0.080 0.000 2.078 104 D HA -0.037 4.572 4.640 -0.051 0.000 0.193 104 D C 0.718 176.886 176.300 -0.220 0.000 0.990 104 D CA 0.901 54.834 54.000 -0.112 0.000 0.827 104 D CB -0.214 40.577 40.800 -0.015 0.000 0.975 104 D HN 0.361 nan 8.370 nan 0.000 0.451 105 L N -0.797 120.195 121.223 -0.384 0.000 2.375 105 L HA 0.447 4.756 4.340 -0.051 0.000 0.268 105 L C 1.848 178.366 176.870 -0.586 0.000 1.058 105 L CA -0.327 54.136 54.840 -0.628 0.000 0.803 105 L CB 1.508 42.916 42.059 -1.084 0.000 1.212 105 L HN -0.038 nan 8.230 nan 0.000 0.451 106 G N -0.005 108.456 108.800 -0.565 0.000 2.708 106 G HA2 -0.086 3.844 3.960 -0.051 0.000 0.210 106 G HA3 -0.086 3.844 3.960 -0.051 0.000 0.210 106 G C 0.417 175.223 174.900 -0.155 0.000 1.141 106 G CA -0.003 44.923 45.100 -0.289 0.000 0.788 106 G HN 0.438 nan 8.290 nan 0.000 0.531 107 Y N 0.733 120.922 120.300 -0.184 0.000 2.357 107 Y HA 0.266 4.785 4.550 -0.051 0.000 0.340 107 Y C -1.544 174.317 175.900 -0.064 0.000 1.260 107 Y CA -2.321 55.700 58.100 -0.132 0.000 1.425 107 Y CB 0.426 38.775 38.460 -0.184 0.000 1.326 107 Y HN 0.004 nan 8.280 nan 0.000 0.580 108 P HA 0.113 nan 4.420 nan 0.000 0.278 108 P C -0.988 176.429 177.300 0.194 0.000 1.258 108 P CA -0.714 62.471 63.100 0.142 0.000 0.811 108 P CB 0.705 32.462 31.700 0.096 0.000 1.063 109 L N 2.960 124.274 121.223 0.152 0.000 2.559 109 L HA 0.110 4.419 4.340 -0.051 0.000 0.282 109 L C -2.118 174.753 176.870 0.002 0.000 1.232 109 L CA -0.773 54.140 54.840 0.121 0.000 0.885 109 L CB -1.153 40.997 42.059 0.151 0.000 1.131 109 L HN 0.330 nan 8.230 nan 0.000 0.498 110 P HA 0.139 nan 4.420 nan 0.000 0.269 110 P C 0.076 177.335 177.300 -0.067 0.000 1.215 110 P CA -0.052 62.818 63.100 -0.384 0.000 0.780 110 P CB 0.605 31.632 31.700 -1.121 0.000 0.898 111 S N 0.361 116.045 115.700 -0.027 0.000 2.414 111 S HA -0.027 4.412 4.470 -0.051 0.000 0.227 111 S C 0.746 175.496 174.600 0.250 0.000 1.022 111 S CA 0.821 59.077 58.200 0.095 0.000 0.958 111 S CB -0.721 62.497 63.200 0.029 0.000 0.797 111 S HN 0.719 nan 8.310 nan 0.000 0.493 112 N N -0.768 118.056 118.700 0.207 0.000 2.774 112 N HA 0.504 5.213 4.740 -0.051 0.000 0.264 112 N C 0.128 175.686 175.510 0.081 0.000 1.415 112 N CA -0.509 52.772 53.050 0.384 0.000 0.815 112 N CB 0.367 38.961 38.487 0.179 0.000 1.514 112 N HN -0.080 nan 8.380 nan 0.000 0.523 113 G N -1.439 107.427 108.800 0.109 0.000 3.327 113 G HA2 0.021 3.950 3.960 -0.051 0.000 0.240 113 G HA3 0.021 3.950 3.960 -0.051 0.000 0.240 113 G C -0.526 174.329 174.900 -0.075 0.000 1.222 113 G CA -0.077 44.947 45.100 -0.127 0.000 0.871 113 G HN 0.674 nan 8.290 nan 0.000 0.525 114 D N 0.617 120.974 120.400 -0.072 0.000 2.374 114 D HA 0.198 4.807 4.640 -0.051 0.000 0.240 114 D C 1.127 177.301 176.300 -0.210 0.000 1.229 114 D CA -0.569 53.376 54.000 -0.092 0.000 0.895 114 D CB 0.874 41.641 40.800 -0.056 0.000 1.046 114 D HN -0.146 nan 8.370 nan 0.000 0.498 115 L N 3.269 124.359 121.223 -0.222 0.000 2.591 115 L HA 0.052 4.361 4.340 -0.051 0.000 0.228 115 L C 2.225 178.956 176.870 -0.232 0.000 1.133 115 L CA 0.540 55.145 54.840 -0.392 0.000 0.880 115 L CB -0.964 40.933 42.059 -0.271 0.000 1.033 115 L HN 0.423 nan 8.230 nan 0.000 0.450 116 T N 0.875 115.354 114.554 -0.126 0.000 2.624 116 T HA -0.200 4.119 4.350 -0.051 0.000 0.266 116 T C -0.383 174.253 174.700 -0.106 0.000 1.050 116 T CA 2.089 64.146 62.100 -0.073 0.000 1.163 116 T CB -1.238 67.637 68.868 0.011 0.000 0.861 116 T HN 0.281 nan 8.240 nan 0.000 0.443 117 P HA -0.155 nan 4.420 nan 0.000 0.216 117 P C 1.122 178.450 177.300 0.046 0.000 1.153 117 P CA 1.337 64.410 63.100 -0.045 0.000 0.858 117 P CB -0.296 31.370 31.700 -0.056 0.000 0.789 118 W N 0.584 121.817 121.300 -0.111 0.000 2.317 118 W HA -0.077 4.552 4.660 -0.051 0.000 0.318 118 W C 2.827 179.192 176.519 -0.257 0.000 1.227 118 W CA 1.074 58.330 57.345 -0.147 0.000 1.269 118 W CB -2.095 27.357 29.460 -0.014 0.000 1.155 118 W HN 0.000 nan 8.180 nan 0.000 0.484 119 A N 0.734 123.503 122.820 -0.085 0.000 1.986 119 A HA -0.245 4.044 4.320 -0.051 0.000 0.220 119 A C 1.901 178.991 177.584 -0.824 0.000 1.171 119 A CA 2.105 53.833 52.037 -0.515 0.000 0.640 119 A CB -1.033 17.505 19.000 -0.770 0.000 0.811 119 A HN 0.603 nan 8.150 nan 0.000 0.451 120 Q N -1.416 118.051 119.800 -0.556 0.000 2.415 120 Q HA 0.135 4.444 4.340 -0.051 0.000 0.206 120 Q C 1.022 176.979 176.000 -0.072 0.000 0.946 120 Q CA 0.353 56.014 55.803 -0.237 0.000 0.951 120 Q CB 0.012 28.780 28.738 0.050 0.000 1.026 120 Q HN 0.641 nan 8.270 nan 0.000 0.510 121 R N -0.461 119.968 120.500 -0.119 0.000 2.509 121 R HA 0.209 4.518 4.340 -0.051 0.000 0.297 121 R C 0.429 176.649 176.300 -0.133 0.000 0.951 121 R CA 0.435 56.475 56.100 -0.101 0.000 1.103 121 R CB 1.305 31.536 30.300 -0.116 0.000 1.283 121 R HN 0.435 nan 8.270 nan 0.000 0.534 122 G N 0.577 109.308 108.800 -0.116 0.000 2.184 122 G HA2 -0.206 3.723 3.960 -0.051 0.000 0.206 122 G HA3 -0.206 3.723 3.960 -0.051 0.000 0.206 122 G C -0.059 174.771 174.900 -0.115 0.000 0.995 122 G CA -0.368 44.676 45.100 -0.092 0.000 0.651 122 G HN 0.071 nan 8.290 nan 0.000 0.511 123 V N 2.169 121.994 119.914 -0.149 0.000 2.322 123 V HA 0.472 4.561 4.120 -0.051 0.000 0.258 123 V C 0.711 176.785 176.094 -0.033 0.000 1.074 123 V CA -0.536 61.696 62.300 -0.114 0.000 0.909 123 V CB 1.035 32.772 31.823 -0.143 0.000 1.090 123 V HN 0.428 nan 8.190 nan 0.000 0.486 124 L N 7.090 128.318 121.223 0.007 0.000 2.485 124 L HA 0.259 4.568 4.340 -0.051 0.000 0.279 124 L C 0.197 177.080 176.870 0.021 0.000 1.124 124 L CA 0.579 55.441 54.840 0.036 0.000 0.888 124 L CB 0.085 42.220 42.059 0.126 0.000 1.217 124 L HN 0.520 nan 8.230 nan 0.000 0.464 125 L N 6.680 127.909 121.223 0.009 0.000 2.466 125 L HA 0.233 4.542 4.340 -0.051 0.000 0.248 125 L C -0.277 176.561 176.870 -0.053 0.000 1.240 125 L CA -0.390 54.482 54.840 0.053 0.000 1.180 125 L CB 0.042 42.178 42.059 0.129 0.000 1.413 125 L HN 0.512 nan 8.230 nan 0.000 0.406 126 L N 1.912 123.087 121.223 -0.080 0.000 2.278 126 L HA 0.352 4.661 4.340 -0.051 0.000 0.287 126 L C 0.299 177.092 176.870 -0.127 0.000 1.072 126 L CA 0.154 54.894 54.840 -0.168 0.000 0.819 126 L CB 0.351 42.326 42.059 -0.140 0.000 1.176 126 L HN 0.305 nan 8.230 nan 0.000 0.435 127 N N 3.476 122.062 118.700 -0.190 0.000 2.399 127 N HA 0.196 4.905 4.740 -0.051 0.000 0.250 127 N C 0.830 176.265 175.510 -0.124 0.000 1.272 127 N CA -0.201 52.734 53.050 -0.193 0.000 0.928 127 N CB 0.863 39.194 38.487 -0.260 0.000 1.158 127 N HN 0.543 nan 8.380 nan 0.000 0.463 128 R N -0.039 120.411 120.500 -0.082 0.000 2.173 128 R HA 0.154 4.463 4.340 -0.051 0.000 0.208 128 R C -0.290 176.016 176.300 0.009 0.000 1.035 128 R CA 0.518 56.613 56.100 -0.008 0.000 1.004 128 R CB 0.340 30.651 30.300 0.017 0.000 0.917 128 R HN 0.264 nan 8.270 nan 0.000 0.462 129 V N 1.742 121.624 119.914 -0.054 0.000 2.487 129 V HA 0.189 4.278 4.120 -0.051 0.000 0.298 129 V C 0.961 176.863 176.094 -0.320 0.000 1.028 129 V CA -0.304 61.966 62.300 -0.049 0.000 0.860 129 V CB 2.098 33.961 31.823 0.066 0.000 0.991 129 V HN 0.133 nan 8.190 nan 0.000 0.427 130 L N 3.081 123.797 121.223 -0.845 0.000 2.477 130 L HA 0.172 4.481 4.340 -0.051 0.000 0.220 130 L C 1.122 177.612 176.870 -0.635 0.000 1.106 130 L CA 0.605 54.884 54.840 -0.934 0.000 0.851 130 L CB 0.144 41.352 42.059 -1.419 0.000 0.994 130 L HN 0.853 nan 8.230 nan 0.000 0.462 131 T N -2.921 111.391 114.554 -0.404 0.000 2.888 131 T HA 0.682 5.001 4.350 -0.051 0.000 0.288 131 T C -0.710 173.882 174.700 -0.180 0.000 1.063 131 T CA -0.818 61.262 62.100 -0.033 0.000 1.010 131 T CB 2.789 71.858 68.868 0.335 0.000 1.214 131 T HN -0.210 nan 8.240 nan 0.000 0.533 132 V N 0.430 120.057 119.914 -0.479 0.000 2.881 132 V HA 0.493 4.582 4.120 -0.051 0.000 0.275 132 V C -0.719 175.117 176.094 -0.430 0.000 1.518 132 V CA -0.880 60.969 62.300 -0.752 0.000 0.936 132 V CB 1.827 33.497 31.823 -0.254 0.000 1.165 132 V HN 1.248 nan 8.190 nan 0.000 0.447 133 R N 7.350 127.671 120.500 -0.299 0.000 2.494 133 R HA 0.222 4.531 4.340 -0.051 0.000 0.291 133 R C -2.454 173.861 176.300 0.025 0.000 0.953 133 R CA -0.264 55.895 56.100 0.098 0.000 1.098 133 R CB 0.593 31.039 30.300 0.244 0.000 0.911 133 R HN 0.546 nan 8.270 nan 0.000 0.407 134 P HA -0.005 nan 4.420 nan 0.000 0.266 134 P C -0.276 177.027 177.300 0.006 0.000 1.195 134 P CA 0.385 63.485 63.100 0.000 0.000 0.768 134 P CB 0.894 32.587 31.700 -0.011 0.000 0.838 135 S N -0.119 115.577 115.700 -0.007 0.000 2.524 135 S HA -0.240 4.200 4.470 -0.051 0.000 0.249 135 S C 0.267 174.875 174.600 0.014 0.000 1.261 135 S CA 1.647 59.845 58.200 -0.003 0.000 1.551 135 S CB -2.063 61.135 63.200 -0.004 0.000 1.976 135 S HN 0.685 nan 8.310 nan 0.000 0.639 136 N N 2.332 121.049 118.700 0.029 0.000 2.707 136 N HA 0.384 5.093 4.740 -0.051 0.000 0.235 136 N C -2.666 172.870 175.510 0.043 0.000 1.028 136 N CA -1.350 51.727 53.050 0.045 0.000 0.906 136 N CB 1.023 39.554 38.487 0.072 0.000 1.131 136 N HN 0.287 nan 8.380 nan 0.000 0.509 137 P HA 0.049 nan 4.420 nan 0.000 0.271 137 P C 0.271 177.594 177.300 0.038 0.000 1.218 137 P CA 0.178 63.292 63.100 0.024 0.000 0.780 137 P CB 1.077 32.790 31.700 0.022 0.000 0.901 138 A N 1.859 124.699 122.820 0.033 0.000 3.132 138 A HA -0.256 4.033 4.320 -0.051 0.000 0.266 138 A C 1.785 179.441 177.584 0.121 0.000 1.216 138 A CA 1.730 53.803 52.037 0.059 0.000 0.985 138 A CB -3.005 16.020 19.000 0.042 0.000 1.102 138 A HN 0.659 nan 8.150 nan 0.000 0.833 139 S N -1.242 114.553 115.700 0.158 0.000 2.469 139 S HA -0.160 4.279 4.470 -0.051 0.000 0.238 139 S C 0.970 175.834 174.600 0.440 0.000 0.998 139 S CA 1.454 59.817 58.200 0.272 0.000 0.957 139 S CB -0.743 62.640 63.200 0.305 0.000 0.764 139 S HN 0.857 nan 8.310 nan 0.000 0.514 140 H N 0.342 119.505 119.070 0.155 0.000 2.486 140 H HA 0.337 4.857 4.556 -0.060 0.000 0.284 140 H C 0.498 175.904 175.328 0.130 0.000 1.103 140 H CA -0.721 55.445 56.048 0.196 0.000 1.089 140 H CB 0.388 30.358 29.762 0.346 0.000 1.603 140 H HN 0.294 nan 8.280 nan 0.000 0.557 141 R N 0.430 121.045 120.500 0.190 0.000 2.590 141 R HA 0.101 4.410 4.340 -0.051 0.000 0.274 141 R C 1.094 177.423 176.300 0.049 0.000 1.061 141 R CA 1.074 57.242 56.100 0.112 0.000 1.081 141 R CB 0.265 30.611 30.300 0.077 0.000 0.984 141 R HN 0.481 nan 8.270 nan 0.000 0.448 142 G N 3.046 111.865 108.800 0.031 0.000 2.205 142 G HA2 -0.372 3.557 3.960 -0.051 0.000 0.269 142 G HA3 -0.372 3.557 3.960 -0.051 0.000 0.269 142 G C 0.702 175.542 174.900 -0.099 0.000 0.977 142 G CA 0.987 46.074 45.100 -0.021 0.000 0.652 142 G HN 0.627 nan 8.290 nan 0.000 0.539 143 K N 0.369 120.678 120.400 -0.151 0.000 2.611 143 K HA 0.404 4.693 4.320 -0.051 0.000 0.193 143 K C 1.915 178.213 176.600 -0.503 0.000 1.026 143 K CA 1.359 57.401 56.287 -0.409 0.000 1.063 143 K CB -0.523 31.609 32.500 -0.613 0.000 0.839 143 K HN 1.325 nan 8.250 nan 0.000 0.505 144 G N -1.409 107.226 108.800 -0.275 0.000 2.253 144 G HA2 -0.243 3.687 3.960 -0.051 0.000 0.209 144 G HA3 -0.243 3.687 3.960 -0.051 0.000 0.209 144 G C 0.997 175.808 174.900 -0.148 0.000 0.997 144 G CA -0.034 44.914 45.100 -0.252 0.000 0.640 144 G HN 0.394 nan 8.290 nan 0.000 0.496 145 W N 1.121 122.395 121.300 -0.045 0.000 2.363 145 W HA 0.195 4.819 4.660 -0.061 0.000 0.296 145 W C 2.420 178.948 176.519 0.014 0.000 1.212 145 W CA 1.202 58.550 57.345 0.004 0.000 1.260 145 W CB 0.071 29.548 29.460 0.028 0.000 1.131 145 W HN 0.347 nan 8.180 nan 0.000 0.530 146 E N 0.451 120.786 120.200 0.225 0.000 2.070 146 E HA -0.273 4.046 4.350 -0.051 0.000 0.197 146 E C 2.230 178.905 176.600 0.125 0.000 1.004 146 E CA 2.021 58.510 56.400 0.147 0.000 0.805 146 E CB -1.016 28.736 29.700 0.086 0.000 0.744 146 E HN 0.208 nan 8.360 nan 0.000 0.451 147 A N 0.413 123.282 122.820 0.081 0.000 1.958 147 A HA -0.253 4.036 4.320 -0.051 0.000 0.221 147 A C 2.458 180.095 177.584 0.089 0.000 1.178 147 A CA 1.990 54.060 52.037 0.054 0.000 0.642 147 A CB -0.843 18.156 19.000 -0.001 0.000 0.816 147 A HN 0.160 nan 8.150 nan 0.000 0.453 148 V N 0.100 120.103 119.914 0.148 0.000 2.239 148 V HA -0.214 3.875 4.120 -0.051 0.000 0.242 148 V C 2.982 179.190 176.094 0.190 0.000 1.038 148 V CA 2.408 64.805 62.300 0.162 0.000 1.002 148 V CB -1.675 30.312 31.823 0.273 0.000 0.641 148 V HN 0.809 nan 8.190 nan 0.000 0.449 149 T N -1.272 113.429 114.554 0.244 0.000 2.665 149 T HA -0.312 4.008 4.350 -0.051 0.000 0.268 149 T C 1.672 176.494 174.700 0.204 0.000 1.035 149 T CA 2.014 64.263 62.100 0.249 0.000 1.151 149 T CB -0.607 68.367 68.868 0.176 0.000 0.862 149 T HN 0.554 nan 8.240 nan 0.000 0.438 150 E N 0.062 120.353 120.200 0.152 0.000 2.048 150 E HA -0.215 4.104 4.350 -0.051 0.000 0.202 150 E C 2.590 179.271 176.600 0.135 0.000 1.021 150 E CA 1.595 58.068 56.400 0.122 0.000 0.825 150 E CB -0.554 29.198 29.700 0.087 0.000 0.756 150 E HN 0.643 nan 8.360 nan 0.000 0.454 151 C N 0.533 119.910 119.300 0.128 0.000 2.425 151 C HA -0.070 4.359 4.460 -0.051 0.000 0.277 151 C C 2.886 177.987 174.990 0.185 0.000 1.280 151 C CA 1.028 60.117 59.018 0.118 0.000 1.744 151 C CB -1.013 26.774 27.740 0.078 0.000 1.989 151 C HN 0.493 nan 8.230 nan 0.000 0.491 152 A N 0.694 123.678 122.820 0.274 0.000 1.883 152 A HA -0.089 4.200 4.320 -0.051 0.000 0.217 152 A C 2.082 179.933 177.584 0.445 0.000 1.186 152 A CA 2.068 54.407 52.037 0.503 0.000 0.624 152 A CB -0.711 18.715 19.000 0.711 0.000 0.822 152 A HN 0.662 nan 8.150 nan 0.000 0.444 153 I N -1.071 119.687 120.570 0.313 0.000 2.142 153 I HA -0.280 3.859 4.170 -0.051 0.000 0.240 153 I C 2.783 179.003 176.117 0.172 0.000 1.078 153 I CA 1.488 62.924 61.300 0.226 0.000 1.343 153 I CB -0.480 37.614 38.000 0.157 0.000 1.046 153 I HN 0.281 nan 8.210 nan 0.000 0.405 154 R N 0.866 121.452 120.500 0.144 0.000 2.096 154 R HA -0.217 4.092 4.340 -0.051 0.000 0.240 154 R C 2.458 178.831 176.300 0.122 0.000 1.139 154 R CA 1.778 57.942 56.100 0.107 0.000 0.952 154 R CB -0.615 29.736 30.300 0.085 0.000 0.854 154 R HN 0.424 nan 8.270 nan 0.000 0.436 155 A N 1.063 123.981 122.820 0.164 0.000 1.940 155 A HA -0.150 4.140 4.320 -0.051 0.000 0.219 155 A C 2.187 179.932 177.584 0.269 0.000 1.176 155 A CA 1.189 53.338 52.037 0.187 0.000 0.631 155 A CB -0.474 18.619 19.000 0.155 0.000 0.814 155 A HN 0.211 nan 8.150 nan 0.000 0.446 156 L N -1.147 120.214 121.223 0.230 0.000 2.056 156 L HA -0.163 4.146 4.340 -0.051 0.000 0.207 156 L C 3.135 180.013 176.870 0.013 0.000 1.078 156 L CA 1.024 55.902 54.840 0.063 0.000 0.749 156 L CB -0.564 41.536 42.059 0.069 0.000 0.901 156 L HN 0.459 nan 8.230 nan 0.000 0.433 157 A N 0.054 122.903 122.820 0.049 0.000 1.902 157 A HA -0.192 4.097 4.320 -0.051 0.000 0.217 157 A C 2.469 180.065 177.584 0.021 0.000 1.181 157 A CA 1.718 53.770 52.037 0.025 0.000 0.623 157 A CB -0.679 18.342 19.000 0.036 0.000 0.818 157 A HN 0.418 nan 8.150 nan 0.000 0.443 158 A N -0.087 122.760 122.820 0.044 0.000 2.019 158 A HA -0.047 4.243 4.320 -0.051 0.000 0.219 158 A C 1.474 179.078 177.584 0.032 0.000 1.164 158 A CA 0.571 52.633 52.037 0.041 0.000 0.644 158 A CB -0.355 18.679 19.000 0.056 0.000 0.805 158 A HN 0.620 nan 8.150 nan 0.000 0.449 159 R N -1.322 119.193 120.500 0.026 0.000 2.811 159 R HA 0.280 4.589 4.340 -0.051 0.000 0.265 159 R C 1.405 177.688 176.300 -0.029 0.000 1.026 159 R CA 0.112 56.206 56.100 -0.009 0.000 1.142 159 R CB 0.205 30.433 30.300 -0.120 0.000 1.027 159 R HN 0.241 nan 8.270 nan 0.000 0.465 160 A N 1.685 124.487 122.820 -0.030 0.000 1.968 160 A HA 0.025 4.314 4.320 -0.051 0.000 0.217 160 A C 1.057 178.612 177.584 -0.047 0.000 1.169 160 A CA 1.180 53.199 52.037 -0.030 0.000 0.638 160 A CB -0.250 18.737 19.000 -0.021 0.000 0.812 160 A HN 0.775 nan 8.150 nan 0.000 0.446 161 A N 0.486 123.261 122.820 -0.076 0.000 2.407 161 A HA 0.532 4.821 4.320 -0.051 0.000 0.248 161 A C -2.423 175.112 177.584 -0.082 0.000 1.082 161 A CA -1.257 50.729 52.037 -0.085 0.000 0.785 161 A CB -0.357 18.571 19.000 -0.119 0.000 1.020 161 A HN 0.237 nan 8.150 nan 0.000 0.489 162 P HA 0.371 nan 4.420 nan 0.000 0.269 162 P C -0.881 176.380 177.300 -0.066 0.000 1.209 162 P CA 0.011 63.078 63.100 -0.055 0.000 0.776 162 P CB 0.556 32.230 31.700 -0.043 0.000 0.876 163 L N 3.430 124.621 121.223 -0.053 0.000 2.431 163 L HA 0.573 4.882 4.340 -0.051 0.000 0.266 163 L C -1.568 175.281 176.870 -0.035 0.000 0.978 163 L CA -0.664 54.145 54.840 -0.052 0.000 0.822 163 L CB 2.349 44.375 42.059 -0.055 0.000 1.310 163 L HN 0.049 nan 8.230 nan 0.000 0.409 164 V N 4.416 124.311 119.914 -0.032 0.000 2.378 164 V HA 0.836 4.925 4.120 -0.051 0.000 0.288 164 V C 0.129 176.201 176.094 -0.036 0.000 1.016 164 V CA -0.197 62.088 62.300 -0.025 0.000 0.840 164 V CB 1.235 33.054 31.823 -0.007 0.000 0.994 164 V HN 0.969 nan 8.190 nan 0.000 0.431 165 A N 6.759 129.550 122.820 -0.048 0.000 2.288 165 A HA 0.851 5.140 4.320 -0.051 0.000 0.320 165 A C -0.401 177.109 177.584 -0.123 0.000 1.217 165 A CA -0.515 51.479 52.037 -0.071 0.000 0.840 165 A CB 0.669 19.642 19.000 -0.044 0.000 1.179 165 A HN 1.024 nan 8.150 nan 0.000 0.504 166 I N 1.243 121.681 120.570 -0.219 0.000 2.362 166 I HA 0.667 4.806 4.170 -0.051 0.000 0.289 166 I C -1.807 173.994 176.117 -0.527 0.000 0.994 166 I CA -0.836 60.244 61.300 -0.367 0.000 1.158 166 I CB 1.216 38.943 38.000 -0.454 0.000 1.315 166 I HN 0.312 nan 8.210 nan 0.000 0.451 167 L N 8.192 129.204 121.223 -0.351 0.000 2.324 167 L HA 0.462 4.772 4.340 -0.051 0.000 0.274 167 L C -0.983 175.864 176.870 -0.038 0.000 1.012 167 L CA -0.320 54.409 54.840 -0.185 0.000 0.859 167 L CB 0.938 42.964 42.059 -0.055 0.000 1.224 167 L HN 0.582 nan 8.230 nan 0.000 0.429 168 W N 3.900 125.213 121.300 0.021 0.000 2.335 168 W HA 0.660 5.289 4.660 -0.053 0.000 0.307 168 W C 0.869 177.451 176.519 0.106 0.000 1.117 168 W CA -0.522 56.811 57.345 -0.020 0.000 1.228 168 W CB 1.117 30.424 29.460 -0.256 0.000 1.240 168 W HN 0.696 nan 8.180 nan 0.000 0.468 169 G N 2.906 111.899 108.800 0.323 0.000 2.746 169 G HA2 -0.221 3.708 3.960 -0.051 0.000 0.685 169 G HA3 -0.221 3.708 3.960 -0.051 0.000 0.685 169 G C 0.608 175.605 174.900 0.162 0.000 1.350 169 G CA -0.800 44.451 45.100 0.252 0.000 0.837 169 G HN 0.425 nan 8.290 nan 0.000 0.564 170 R N 0.094 120.661 120.500 0.111 0.000 2.200 170 R HA 0.054 4.363 4.340 -0.051 0.000 0.208 170 R C 2.077 178.418 176.300 0.069 0.000 1.033 170 R CA 1.362 57.509 56.100 0.077 0.000 1.000 170 R CB -0.643 29.691 30.300 0.055 0.000 0.906 170 R HN 0.767 nan 8.270 nan 0.000 0.462 171 D N 0.988 121.433 120.400 0.074 0.000 2.149 171 D HA -0.150 4.459 4.640 -0.051 0.000 0.198 171 D C 1.751 178.091 176.300 0.067 0.000 0.990 171 D CA 1.531 55.567 54.000 0.061 0.000 0.839 171 D CB 0.169 41.003 40.800 0.056 0.000 0.948 171 D HN 0.196 nan 8.370 nan 0.000 0.460 172 A N -0.258 122.617 122.820 0.091 0.000 1.873 172 A HA -0.111 4.178 4.320 -0.051 0.000 0.215 172 A C 2.370 179.985 177.584 0.052 0.000 1.186 172 A CA 1.727 53.809 52.037 0.075 0.000 0.616 172 A CB -0.784 18.272 19.000 0.093 0.000 0.823 172 A HN 0.245 nan 8.150 nan 0.000 0.442 173 S N 0.167 115.900 115.700 0.055 0.000 2.392 173 S HA -0.209 4.230 4.470 -0.051 0.000 0.232 173 S C 2.092 176.712 174.600 0.033 0.000 1.041 173 S CA 2.059 60.284 58.200 0.041 0.000 1.026 173 S CB -0.914 62.313 63.200 0.045 0.000 0.845 173 S HN 0.905 nan 8.310 nan 0.000 0.465 174 T N 0.079 114.654 114.554 0.035 0.000 2.969 174 T HA -0.037 4.282 4.350 -0.051 0.000 0.271 174 T C 1.328 176.046 174.700 0.030 0.000 1.127 174 T CA 0.781 62.900 62.100 0.031 0.000 1.102 174 T CB -0.342 68.545 68.868 0.031 0.000 0.855 174 T HN 0.142 nan 8.240 nan 0.000 0.536 175 L N 0.344 121.586 121.223 0.032 0.000 2.375 175 L HA 0.373 4.682 4.340 -0.051 0.000 0.215 175 L C 2.496 179.382 176.870 0.027 0.000 1.108 175 L CA 0.863 55.722 54.840 0.033 0.000 0.830 175 L CB -0.710 41.371 42.059 0.035 0.000 0.959 175 L HN 0.222 nan 8.230 nan 0.000 0.457 176 K N 0.580 120.993 120.400 0.021 0.000 2.032 176 K HA -0.219 4.070 4.320 -0.051 0.000 0.218 176 K C -0.552 176.058 176.600 0.017 0.000 1.054 176 K CA 2.315 58.612 56.287 0.015 0.000 0.941 176 K CB -1.008 31.500 32.500 0.014 0.000 0.720 176 K HN 0.200 nan 8.250 nan 0.000 0.449 177 P HA -0.253 nan 4.420 nan 0.000 0.214 177 P C 1.537 178.849 177.300 0.020 0.000 1.163 177 P CA 1.681 64.792 63.100 0.017 0.000 0.889 177 P CB -0.264 31.446 31.700 0.017 0.000 0.790 178 M N -0.115 119.500 119.600 0.026 0.000 2.192 178 M HA -0.158 4.291 4.480 -0.051 0.000 0.256 178 M C 0.769 177.089 176.300 0.034 0.000 1.076 178 M CA 1.684 57.003 55.300 0.033 0.000 1.075 178 M CB -0.651 31.973 32.600 0.041 0.000 1.368 178 M HN -0.127 nan 8.290 nan 0.000 0.406 179 L N -0.514 120.725 121.223 0.028 0.000 2.589 179 L HA 0.621 4.930 4.340 -0.051 0.000 0.244 179 L C 0.121 177.000 176.870 0.015 0.000 1.159 179 L CA -0.964 53.890 54.840 0.024 0.000 1.074 179 L CB -0.425 41.647 42.059 0.021 0.000 1.391 179 L HN 0.043 nan 8.230 nan 0.000 0.423 180 A N 1.980 124.809 122.820 0.016 0.000 2.547 180 A HA 0.220 4.509 4.320 -0.051 0.000 0.269 180 A C 1.237 178.825 177.584 0.007 0.000 1.041 180 A CA 0.633 52.676 52.037 0.011 0.000 0.855 180 A CB -0.167 18.840 19.000 0.012 0.000 0.934 180 A HN 0.998 nan 8.150 nan 0.000 0.521 181 A N 3.802 126.624 122.820 0.004 0.000 3.052 181 A HA 0.443 4.732 4.320 -0.051 0.000 0.266 181 A C 1.421 179.004 177.584 -0.002 0.000 1.855 181 A CA 0.443 52.480 52.037 0.000 0.000 1.473 181 A CB -0.957 18.042 19.000 -0.001 0.000 1.038 181 A HN 1.268 nan 8.150 nan 0.000 0.619 182 G N 1.298 110.097 108.800 -0.002 0.000 2.610 182 G HA2 -0.071 3.859 3.960 -0.051 0.000 0.215 182 G HA3 -0.071 3.859 3.960 -0.051 0.000 0.215 182 G C 1.000 175.895 174.900 -0.008 0.000 1.243 182 G CA 0.610 45.708 45.100 -0.004 0.000 0.847 182 G HN 0.715 nan 8.290 nan 0.000 0.560 183 N N -0.471 118.223 118.700 -0.011 0.000 2.203 183 N HA 0.119 4.828 4.740 -0.051 0.000 0.207 183 N C -0.386 175.113 175.510 -0.019 0.000 1.130 183 N CA -0.322 52.718 53.050 -0.017 0.000 0.861 183 N CB -0.311 38.163 38.487 -0.022 0.000 1.005 183 N HN 0.133 nan 8.380 nan 0.000 0.507 184 C N 1.338 120.630 119.300 -0.014 0.000 2.298 184 C HA 0.638 5.068 4.460 -0.051 0.000 0.323 184 C C 0.226 175.208 174.990 -0.013 0.000 1.284 184 C CA -0.961 58.048 59.018 -0.015 0.000 1.577 184 C CB 0.680 28.415 27.740 -0.009 0.000 2.249 184 C HN 0.085 nan 8.230 nan 0.000 0.497 185 V N 2.807 122.711 119.914 -0.017 0.000 2.513 185 V HA 0.849 4.938 4.120 -0.051 0.000 0.299 185 V C 0.270 176.351 176.094 -0.022 0.000 1.035 185 V CA -0.320 61.970 62.300 -0.017 0.000 0.889 185 V CB 1.586 33.399 31.823 -0.016 0.000 0.988 185 V HN 1.014 nan 8.190 nan 0.000 0.440 186 A N 5.575 128.382 122.820 -0.022 0.000 2.343 186 A HA 0.880 5.169 4.320 -0.051 0.000 0.316 186 A C -0.549 177.016 177.584 -0.032 0.000 1.104 186 A CA -0.627 51.391 52.037 -0.031 0.000 0.768 186 A CB 1.052 20.038 19.000 -0.023 0.000 1.213 186 A HN 1.019 nan 8.150 nan 0.000 0.456 187 I N -0.478 120.063 120.570 -0.049 0.000 2.359 187 I HA 0.701 4.840 4.170 -0.051 0.000 0.294 187 I C -0.360 175.741 176.117 -0.026 0.000 0.987 187 I CA -0.339 60.938 61.300 -0.039 0.000 1.225 187 I CB 1.497 39.466 38.000 -0.052 0.000 1.366 187 I HN 0.617 nan 8.210 nan 0.000 0.466 188 E N 4.130 124.337 120.200 0.011 0.000 2.221 188 E HA 0.696 5.015 4.350 -0.051 0.000 0.268 188 E C -0.890 175.772 176.600 0.103 0.000 0.933 188 E CA -0.742 55.690 56.400 0.052 0.000 0.809 188 E CB 2.149 31.876 29.700 0.044 0.000 1.190 188 E HN 0.851 nan 8.360 nan 0.000 0.406 189 S N 1.274 117.086 115.700 0.186 0.000 2.565 189 S HA 0.454 4.893 4.470 -0.051 0.000 0.274 189 S C -3.037 171.688 174.600 0.209 0.000 1.144 189 S CA -1.476 56.841 58.200 0.195 0.000 0.849 189 S CB 1.336 64.680 63.200 0.241 0.000 1.103 189 S HN 0.107 nan 8.310 nan 0.000 0.455 190 P HA 0.158 nan 4.420 nan 0.000 0.269 190 P C -0.397 176.937 177.300 0.057 0.000 1.217 190 P CA -0.030 63.135 63.100 0.109 0.000 0.783 190 P CB 0.151 31.890 31.700 0.066 0.000 0.898 191 H N 3.897 122.929 119.070 -0.064 0.000 2.790 191 H HA 0.040 4.565 4.556 -0.052 0.000 0.358 191 H C -1.392 173.603 175.328 -0.555 0.000 1.103 191 H CA -1.327 54.607 56.048 -0.190 0.000 1.426 191 H CB 0.712 30.446 29.762 -0.046 0.000 1.424 191 H HN 0.263 nan 8.280 nan 0.000 0.599 192 P HA -0.086 nan 4.420 nan 0.000 0.242 192 P C 0.523 177.512 177.300 -0.518 0.000 1.197 192 P CA 0.226 62.426 63.100 -1.499 0.000 0.765 192 P CB 0.025 30.424 31.700 -2.169 0.000 0.936 193 S N 1.432 117.179 115.700 0.077 0.000 2.558 193 S HA 0.015 4.455 4.470 -0.051 0.000 0.291 193 S C -1.182 173.407 174.600 -0.019 0.000 1.306 193 S CA -0.758 57.499 58.200 0.094 0.000 1.056 193 S CB 0.116 63.363 63.200 0.078 0.000 0.836 193 S HN -0.042 nan 8.310 nan 0.000 0.504 194 P HA -0.114 nan 4.420 nan 0.000 0.216 194 P C 1.588 178.914 177.300 0.043 0.000 1.150 194 P CA 0.602 63.731 63.100 0.050 0.000 0.843 194 P CB 0.001 31.742 31.700 0.068 0.000 0.787 195 L N -0.215 121.024 121.223 0.026 0.000 2.129 195 L HA -0.193 4.116 4.340 -0.051 0.000 0.212 195 L C 1.867 178.751 176.870 0.022 0.000 1.087 195 L CA 2.529 57.383 54.840 0.023 0.000 0.757 195 L CB -0.847 41.216 42.059 0.007 0.000 0.896 195 L HN 0.063 nan 8.230 nan 0.000 0.434 196 S N -3.060 112.644 115.700 0.007 0.000 2.604 196 S HA 0.329 4.768 4.470 -0.051 0.000 0.235 196 S C 1.901 176.480 174.600 -0.035 0.000 1.043 196 S CA 0.099 58.301 58.200 0.003 0.000 0.997 196 S CB -0.174 63.033 63.200 0.013 0.000 0.956 196 S HN 0.329 nan 8.310 nan 0.000 0.535 197 A N 3.039 125.797 122.820 -0.104 0.000 1.892 197 A HA -0.120 4.169 4.320 -0.051 0.000 0.218 197 A C 2.427 179.882 177.584 -0.215 0.000 1.188 197 A CA 2.405 54.247 52.037 -0.326 0.000 0.631 197 A CB -1.407 17.316 19.000 -0.462 0.000 0.822 197 A HN 1.031 nan 8.150 nan 0.000 0.447 198 S N -0.806 114.976 115.700 0.137 0.000 2.522 198 S HA -0.014 4.426 4.470 -0.051 0.000 0.227 198 S C 1.326 176.020 174.600 0.157 0.000 0.986 198 S CA 0.327 58.721 58.200 0.322 0.000 0.929 198 S CB -0.265 63.121 63.200 0.309 0.000 0.769 198 S HN 0.529 nan 8.310 nan 0.000 0.529 199 R N 1.146 121.696 120.500 0.083 0.000 2.404 199 R HA 0.259 4.568 4.340 -0.051 0.000 0.236 199 R C 1.204 177.534 176.300 0.050 0.000 1.044 199 R CA 0.603 56.739 56.100 0.060 0.000 1.133 199 R CB -0.453 29.874 30.300 0.046 0.000 1.142 199 R HN 0.648 nan 8.270 nan 0.000 0.512 200 G N 0.199 109.029 108.800 0.051 0.000 2.273 200 G HA2 -0.270 3.659 3.960 -0.051 0.000 0.162 200 G HA3 -0.270 3.659 3.960 -0.051 0.000 0.162 200 G C 0.348 175.250 174.900 0.004 0.000 1.006 200 G CA -0.261 44.856 45.100 0.029 0.000 0.704 200 G HN 0.339 nan 8.290 nan 0.000 0.487 201 F N 1.724 121.548 119.950 -0.209 0.000 2.094 201 F HA 0.498 4.995 4.527 -0.050 0.000 0.291 201 F C 1.082 176.699 175.800 -0.305 0.000 1.109 201 F CA -0.146 57.639 58.000 -0.360 0.000 1.221 201 F CB -0.177 38.446 39.000 -0.628 0.000 1.014 201 F HN -0.040 nan 8.300 nan 0.000 0.473 202 F N 1.770 121.578 119.950 -0.237 0.000 2.602 202 F HA 0.340 4.837 4.527 -0.051 0.000 0.385 202 F C 1.503 177.152 175.800 -0.252 0.000 1.063 202 F CA 0.525 58.350 58.000 -0.291 0.000 1.233 202 F CB -0.355 38.601 39.000 -0.075 0.000 1.067 202 F HN 0.383 nan 8.300 nan 0.000 0.564 203 G N 1.112 109.854 108.800 -0.096 0.000 2.175 203 G HA2 -0.351 3.578 3.960 -0.051 0.000 0.244 203 G HA3 -0.351 3.578 3.960 -0.051 0.000 0.244 203 G C 1.290 176.089 174.900 -0.168 0.000 0.982 203 G CA 0.540 45.577 45.100 -0.104 0.000 0.641 203 G HN 0.907 nan 8.290 nan 0.000 0.527 204 S N 0.313 115.840 115.700 -0.289 0.000 2.469 204 S HA 0.001 4.440 4.470 -0.051 0.000 0.238 204 S C 1.415 175.867 174.600 -0.247 0.000 0.998 204 S CA 1.269 59.312 58.200 -0.262 0.000 0.957 204 S CB -0.189 62.820 63.200 -0.318 0.000 0.764 204 S HN 0.944 nan 8.310 nan 0.000 0.514 205 R N 0.767 121.100 120.500 -0.278 0.000 3.225 205 R HA -0.108 4.201 4.340 -0.051 0.000 0.245 205 R C -1.936 174.192 176.300 -0.286 0.000 0.928 205 R CA 0.903 56.863 56.100 -0.233 0.000 0.632 205 R CB -2.438 27.773 30.300 -0.148 0.000 1.038 205 R HN 0.507 nan 8.270 nan 0.000 0.461 206 P HA -0.108 nan 4.420 nan 0.000 0.219 206 P C 1.331 178.308 177.300 -0.539 0.000 1.154 206 P CA 0.903 63.712 63.100 -0.484 0.000 0.826 206 P CB -0.106 31.278 31.700 -0.527 0.000 0.795 207 F N 1.741 121.435 119.950 -0.427 0.000 2.102 207 F HA -0.142 4.354 4.527 -0.052 0.000 0.298 207 F C 2.801 178.386 175.800 -0.357 0.000 1.105 207 F CA 1.895 59.394 58.000 -0.836 0.000 1.239 207 F CB -1.870 36.312 39.000 -1.364 0.000 0.991 207 F HN 0.020 nan 8.300 nan 0.000 0.474 208 S N 0.429 116.078 115.700 -0.085 0.000 2.371 208 S HA -0.097 4.342 4.470 -0.051 0.000 0.224 208 S C 2.114 176.718 174.600 0.007 0.000 1.029 208 S CA 0.474 58.671 58.200 -0.004 0.000 0.978 208 S CB -0.523 62.648 63.200 -0.049 0.000 0.833 208 S HN 0.285 nan 8.310 nan 0.000 0.466 209 R N 1.625 122.095 120.500 -0.051 0.000 2.080 209 R HA -0.049 4.260 4.340 -0.051 0.000 0.236 209 R C 2.816 179.116 176.300 0.000 0.000 1.137 209 R CA 1.479 57.556 56.100 -0.039 0.000 0.943 209 R CB -1.140 29.115 30.300 -0.075 0.000 0.846 209 R HN 0.585 nan 8.270 nan 0.000 0.431 210 A N 1.838 124.666 122.820 0.012 0.000 1.903 210 A HA -0.267 4.023 4.320 -0.051 0.000 0.219 210 A C 1.882 179.539 177.584 0.123 0.000 1.191 210 A CA 1.928 54.012 52.037 0.078 0.000 0.638 210 A CB -0.632 18.465 19.000 0.162 0.000 0.823 210 A HN 0.304 nan 8.150 nan 0.000 0.451 211 N N -0.132 118.684 118.700 0.193 0.000 2.058 211 N HA -0.152 4.557 4.740 -0.051 0.000 0.191 211 N C 1.709 177.265 175.510 0.076 0.000 1.037 211 N CA 1.745 54.893 53.050 0.164 0.000 0.848 211 N CB -0.546 38.082 38.487 0.235 0.000 1.021 211 N HN 0.696 nan 8.380 nan 0.000 0.422 212 E N 0.859 121.092 120.200 0.054 0.000 2.049 212 E HA -0.178 4.141 4.350 -0.051 0.000 0.198 212 E C 2.189 178.798 176.600 0.015 0.000 1.007 212 E CA 0.772 57.187 56.400 0.025 0.000 0.809 212 E CB -0.325 29.381 29.700 0.009 0.000 0.749 212 E HN 0.290 nan 8.360 nan 0.000 0.450 213 L N 0.791 122.022 121.223 0.014 0.000 1.997 213 L HA -0.275 4.034 4.340 -0.051 0.000 0.216 213 L C 2.630 179.502 176.870 0.003 0.000 1.074 213 L CA 1.234 56.077 54.840 0.005 0.000 0.763 213 L CB -0.537 41.523 42.059 0.002 0.000 0.890 213 L HN 0.205 nan 8.230 nan 0.000 0.434 214 L N -0.950 120.280 121.223 0.010 0.000 1.956 214 L HA -0.278 4.031 4.340 -0.051 0.000 0.216 214 L C 2.541 179.408 176.870 -0.004 0.000 1.073 214 L CA 1.522 56.361 54.840 -0.002 0.000 0.762 214 L CB -0.726 41.331 42.059 -0.002 0.000 0.889 214 L HN 0.089 nan 8.230 nan 0.000 0.433 215 V N 0.313 120.230 119.914 0.004 0.000 2.317 215 V HA -0.314 3.776 4.120 -0.051 0.000 0.251 215 V C 2.595 178.688 176.094 -0.002 0.000 1.065 215 V CA 2.116 64.417 62.300 0.002 0.000 1.049 215 V CB -1.643 30.185 31.823 0.008 0.000 0.651 215 V HN 0.658 nan 8.190 nan 0.000 0.450 216 G N -0.668 108.131 108.800 -0.002 0.000 2.440 216 G HA2 -0.272 3.657 3.960 -0.051 0.000 0.218 216 G HA3 -0.272 3.657 3.960 -0.051 0.000 0.218 216 G C 1.458 176.353 174.900 -0.008 0.000 1.154 216 G CA 1.005 46.102 45.100 -0.005 0.000 0.767 216 G HN 0.509 nan 8.290 nan 0.000 0.552 217 M N 0.752 120.346 119.600 -0.010 0.000 2.682 217 M HA 0.232 4.682 4.480 -0.051 0.000 0.235 217 M C 1.695 177.986 176.300 -0.015 0.000 1.114 217 M CA 0.639 55.931 55.300 -0.014 0.000 1.053 217 M CB 0.322 32.911 32.600 -0.018 0.000 1.599 217 M HN 0.348 nan 8.290 nan 0.000 0.520 218 G N 0.596 109.389 108.800 -0.013 0.000 2.143 218 G HA2 -0.204 3.725 3.960 -0.051 0.000 0.248 218 G HA3 -0.204 3.725 3.960 -0.051 0.000 0.248 218 G C 0.086 174.975 174.900 -0.017 0.000 0.991 218 G CA 0.110 45.202 45.100 -0.013 0.000 0.689 218 G HN 0.675 nan 8.290 nan 0.000 0.522 219 A N -0.621 122.187 122.820 -0.020 0.000 2.256 219 A HA 0.772 5.061 4.320 -0.051 0.000 0.318 219 A C 0.360 177.930 177.584 -0.024 0.000 1.103 219 A CA -0.477 51.544 52.037 -0.027 0.000 0.860 219 A CB 0.711 19.689 19.000 -0.036 0.000 1.182 219 A HN 0.239 nan 8.150 nan 0.000 0.501 220 E N 1.320 121.500 120.200 -0.033 0.000 2.283 220 E HA 0.337 4.656 4.350 -0.051 0.000 0.278 220 E C -2.273 174.302 176.600 -0.042 0.000 1.027 220 E CA -1.527 54.854 56.400 -0.032 0.000 0.843 220 E CB 0.856 30.534 29.700 -0.037 0.000 1.062 220 E HN 0.429 nan 8.360 nan 0.000 0.401 221 P HA 0.178 nan 4.420 nan 0.000 0.274 221 P C -0.038 177.195 177.300 -0.112 0.000 1.246 221 P CA -0.461 62.622 63.100 -0.028 0.000 0.795 221 P CB 0.852 32.570 31.700 0.029 0.000 1.006 222 I N 2.044 122.477 120.570 -0.228 0.000 2.519 222 I HA 0.012 4.151 4.170 -0.051 0.000 0.287 222 I C 1.789 177.593 176.117 -0.522 0.000 1.047 222 I CA 0.268 61.224 61.300 -0.574 0.000 1.381 222 I CB 0.227 37.466 38.000 -1.268 0.000 1.417 222 I HN 0.486 nan 8.210 nan 0.000 0.540 223 D N 4.849 125.026 120.400 -0.373 0.000 2.149 223 D HA -0.152 4.458 4.640 -0.051 0.000 0.201 223 D C 0.558 176.912 176.300 0.091 0.000 0.972 223 D CA 0.697 54.642 54.000 -0.091 0.000 0.835 223 D CB 0.289 41.071 40.800 -0.030 0.000 0.966 223 D HN 0.543 nan 8.370 nan 0.000 0.476 224 W N -0.018 121.352 121.300 0.117 0.000 2.611 224 W HA -0.322 4.307 4.660 -0.052 0.000 0.197 224 W C 0.597 177.373 176.519 0.428 0.000 0.651 224 W CA 0.482 57.997 57.345 0.282 0.000 0.717 224 W CB -1.191 28.390 29.460 0.201 0.000 1.073 224 W HN 0.155 nan 8.180 nan 0.000 0.375 225 R N 0.411 121.390 120.500 0.799 0.000 1.654 225 R HA -0.170 4.140 4.340 -0.051 0.000 0.396 225 R C -0.333 176.012 176.300 0.076 0.000 1.258 225 R CA 1.135 57.337 56.100 0.170 0.000 1.036 225 R CB -1.055 28.921 30.300 -0.539 0.000 3.126 225 R HN 0.878 nan 8.270 nan 0.000 0.490 226 L N 2.555 123.765 121.223 -0.020 0.000 3.076 226 L HA 0.441 4.751 4.340 -0.051 0.000 0.271 226 L C -1.350 175.422 176.870 -0.162 0.000 1.152 226 L CA -0.478 54.267 54.840 -0.160 0.000 0.996 226 L CB -1.481 40.358 42.059 -0.366 0.000 1.453 226 L HN 0.415 nan 8.230 nan 0.000 0.571 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.038 63.100 -0.103 0.000 0.800 227 P CB 0.000 31.667 31.700 -0.054 0.000 0.726