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 2pwa_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTDILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.269 177.584 -0.525 0.000 1.274 1 A CA 0.000 51.712 52.037 -0.542 0.000 0.836 1 A CB 0.000 18.407 19.000 -0.989 0.000 0.831 2 A N 0.614 123.232 122.820 -0.337 0.000 2.437 2 A HA 0.724 5.002 4.320 -0.071 0.000 0.293 2 A C -0.813 176.710 177.584 -0.103 0.000 1.038 2 A CA -0.166 51.743 52.037 -0.213 0.000 0.708 2 A CB 1.387 20.317 19.000 -0.116 0.000 1.251 2 A HN 1.088 nan 8.150 nan 0.000 0.409 3 Q N 2.292 122.090 119.800 -0.005 0.000 2.368 3 Q HA 0.473 4.770 4.340 -0.071 0.000 0.256 3 Q C 0.029 176.020 176.000 -0.014 0.000 0.980 3 Q CA -0.363 55.472 55.803 0.054 0.000 0.887 3 Q CB 0.754 29.598 28.738 0.176 0.000 1.221 3 Q HN 0.847 nan 8.270 nan 0.000 0.458 4 T N 1.280 115.815 114.554 -0.031 0.000 2.899 4 T HA 0.236 4.543 4.350 -0.071 0.000 0.295 4 T C 0.200 174.896 174.700 -0.007 0.000 1.033 4 T CA -0.115 61.965 62.100 -0.034 0.000 1.084 4 T CB 0.329 69.183 68.868 -0.023 0.000 0.979 4 T HN 0.901 nan 8.240 nan 0.000 0.532 5 N N -0.467 118.235 118.700 0.004 0.000 2.727 5 N HA -0.127 4.571 4.740 -0.071 0.000 0.249 5 N C 0.014 175.541 175.510 0.028 0.000 1.048 5 N CA 0.261 53.324 53.050 0.023 0.000 0.714 5 N CB -1.473 37.027 38.487 0.022 0.000 0.959 5 N HN 1.062 nan 8.380 nan 0.000 0.544 6 A N 0.160 122.998 122.820 0.030 0.000 2.313 6 A HA 0.550 4.828 4.320 -0.071 0.000 0.261 6 A C -1.778 175.831 177.584 0.040 0.000 1.090 6 A CA -0.957 51.094 52.037 0.023 0.000 0.807 6 A CB 0.240 19.267 19.000 0.046 0.000 1.055 6 A HN 0.044 nan 8.150 nan 0.000 0.492 7 P HA -0.082 nan 4.420 nan 0.000 0.266 7 P C 0.999 178.297 177.300 -0.002 0.000 1.193 7 P CA -0.047 63.073 63.100 0.034 0.000 0.770 7 P CB 0.260 31.959 31.700 -0.001 0.000 0.836 8 W N 2.894 124.200 121.300 0.010 0.000 2.342 8 W HA -0.139 4.480 4.660 -0.069 0.000 0.297 8 W C 1.291 177.793 176.519 -0.029 0.000 1.213 8 W CA 1.489 58.823 57.345 -0.019 0.000 1.251 8 W CB -2.004 27.428 29.460 -0.046 0.000 1.136 8 W HN 0.401 nan 8.180 nan 0.000 0.526 9 G N 2.071 110.256 108.800 -1.025 0.000 2.408 9 G HA2 -0.186 3.731 3.960 -0.071 0.000 0.217 9 G HA3 -0.186 3.731 3.960 -0.071 0.000 0.217 9 G C 1.842 176.475 174.900 -0.445 0.000 1.150 9 G CA 1.330 45.776 45.100 -1.090 0.000 0.776 9 G HN 0.293 nan 8.290 nan 0.000 0.542 10 L N 0.567 121.581 121.223 -0.349 0.000 2.027 10 L HA -0.036 4.262 4.340 -0.071 0.000 0.206 10 L C 3.418 180.093 176.870 -0.325 0.000 1.074 10 L CA 1.035 55.529 54.840 -0.576 0.000 0.745 10 L CB -0.592 40.999 42.059 -0.780 0.000 0.898 10 L HN 0.299 nan 8.230 nan 0.000 0.433 11 A N 0.314 123.094 122.820 -0.067 0.000 1.908 11 A HA -0.272 4.006 4.320 -0.071 0.000 0.218 11 A C 2.364 180.050 177.584 0.170 0.000 1.181 11 A CA 1.996 54.109 52.037 0.127 0.000 0.627 11 A CB -0.517 18.565 19.000 0.135 0.000 0.818 11 A HN 0.279 nan 8.150 nan 0.000 0.445 12 R N 0.680 121.249 120.500 0.115 0.000 2.096 12 R HA -0.078 4.219 4.340 -0.071 0.000 0.235 12 R C 1.868 178.262 176.300 0.157 0.000 1.127 12 R CA 1.799 57.993 56.100 0.156 0.000 0.968 12 R CB -0.807 29.611 30.300 0.197 0.000 0.861 12 R HN 0.733 nan 8.270 nan 0.000 0.440 13 I N -1.103 119.522 120.570 0.090 0.000 3.176 13 I HA 0.049 4.176 4.170 -0.071 0.000 0.275 13 I C 0.734 177.063 176.117 0.353 0.000 1.298 13 I CA 1.190 62.595 61.300 0.175 0.000 1.445 13 I CB -0.057 37.977 38.000 0.056 0.000 1.075 13 I HN 0.121 nan 8.210 nan 0.000 0.482 14 S N -0.800 115.148 115.700 0.414 0.000 2.601 14 S HA 0.337 4.764 4.470 -0.071 0.000 0.244 14 S C 0.358 175.303 174.600 0.576 0.000 1.001 14 S CA -0.415 58.100 58.200 0.526 0.000 0.984 14 S CB -0.112 63.458 63.200 0.618 0.000 0.842 14 S HN 0.411 nan 8.310 nan 0.000 0.474 15 S N 0.813 116.800 115.700 0.477 0.000 2.569 15 S HA 0.513 4.941 4.470 -0.071 0.000 0.280 15 S C 0.875 175.437 174.600 -0.064 0.000 1.111 15 S CA 0.012 58.369 58.200 0.262 0.000 0.887 15 S CB 1.599 64.925 63.200 0.210 0.000 1.095 15 S HN 0.430 nan 8.310 nan 0.000 0.476 16 T N 0.153 114.594 114.554 -0.188 0.000 3.118 16 T HA 0.205 4.513 4.350 -0.071 0.000 0.260 16 T C 0.649 175.258 174.700 -0.152 0.000 1.139 16 T CA 0.581 62.483 62.100 -0.330 0.000 1.085 16 T CB -0.480 68.230 68.868 -0.264 0.000 0.934 16 T HN 0.732 nan 8.240 nan 0.000 0.518 17 S N 1.153 116.821 115.700 -0.054 0.000 2.570 17 S HA 0.715 5.143 4.470 -0.071 0.000 0.286 17 S C -3.239 171.369 174.600 0.015 0.000 1.099 17 S CA -1.797 56.391 58.200 -0.020 0.000 0.913 17 S CB 2.383 65.580 63.200 -0.006 0.000 1.085 17 S HN 0.074 nan 8.310 nan 0.000 0.480 18 P HA 0.442 nan 4.420 nan 0.000 0.274 18 P C 0.904 178.195 177.300 -0.014 0.000 1.246 18 P CA 0.624 63.720 63.100 -0.007 0.000 0.795 18 P CB 0.342 32.006 31.700 -0.059 0.000 1.006 19 G N -0.816 107.959 108.800 -0.041 0.000 2.176 19 G HA2 -0.188 3.729 3.960 -0.071 0.000 0.232 19 G HA3 -0.188 3.729 3.960 -0.071 0.000 0.232 19 G C 0.347 175.262 174.900 0.025 0.000 0.986 19 G CA 0.377 45.449 45.100 -0.046 0.000 0.643 19 G HN 0.927 nan 8.290 nan 0.000 0.522 20 T N -1.575 113.024 114.554 0.076 0.000 2.824 20 T HA 0.677 4.984 4.350 -0.071 0.000 0.277 20 T C 1.343 176.109 174.700 0.110 0.000 0.975 20 T CA 0.831 62.998 62.100 0.110 0.000 0.966 20 T CB 1.730 70.702 68.868 0.173 0.000 1.054 20 T HN 1.227 nan 8.240 nan 0.000 0.533 21 S N -1.752 114.006 115.700 0.097 0.000 2.733 21 S HA 0.266 4.694 4.470 -0.071 0.000 0.247 21 S C 0.278 174.898 174.600 0.033 0.000 1.043 21 S CA -0.517 57.727 58.200 0.073 0.000 1.066 21 S CB 0.075 63.308 63.200 0.055 0.000 1.045 21 S HN 0.734 nan 8.310 nan 0.000 0.586 22 T N 2.858 117.400 114.554 -0.020 0.000 2.779 22 T HA 0.435 4.743 4.350 -0.071 0.000 0.280 22 T C -1.739 172.837 174.700 -0.205 0.000 0.987 22 T CA -0.286 61.685 62.100 -0.215 0.000 0.966 22 T CB 0.932 69.491 68.868 -0.516 0.000 0.933 22 T HN 0.308 nan 8.240 nan 0.000 0.442 23 Y N 4.366 124.530 120.300 -0.226 0.000 2.425 23 Y HA 0.443 4.951 4.550 -0.071 0.000 0.347 23 Y C -1.420 174.485 175.900 0.008 0.000 0.976 23 Y CA -2.018 56.048 58.100 -0.057 0.000 1.190 23 Y CB -0.085 38.371 38.460 -0.007 0.000 1.136 23 Y HN 0.539 nan 8.280 nan 0.000 0.517 24 Y N 7.649 128.023 120.300 0.124 0.000 2.328 24 Y HA 0.461 4.969 4.550 -0.071 0.000 0.337 24 Y C -0.819 174.972 175.900 -0.182 0.000 1.008 24 Y CA -0.590 57.528 58.100 0.030 0.000 1.129 24 Y CB 0.670 39.273 38.460 0.239 0.000 1.185 24 Y HN 0.543 nan 8.280 nan 0.000 0.476 25 Y N -0.616 119.369 120.300 -0.525 0.000 2.592 25 Y HA 0.344 4.852 4.550 -0.070 0.000 0.334 25 Y C -1.228 174.041 175.900 -1.051 0.000 1.136 25 Y CA -1.839 55.700 58.100 -0.935 0.000 1.042 25 Y CB 0.896 38.758 38.460 -0.998 0.000 1.325 25 Y HN 0.537 nan 8.280 nan 0.000 0.457 26 D N 2.535 122.405 120.400 -0.883 0.000 2.424 26 D HA -0.019 4.579 4.640 -0.071 0.000 0.244 26 D C 0.840 177.077 176.300 -0.106 0.000 1.134 26 D CA 0.587 54.312 54.000 -0.458 0.000 0.881 26 D CB 1.212 41.900 40.800 -0.186 0.000 1.191 26 D HN 0.967 nan 8.370 nan 0.000 0.445 27 E N 1.205 121.321 120.200 -0.141 0.000 2.333 27 E HA -0.190 4.118 4.350 -0.071 0.000 0.198 27 E C 1.536 178.160 176.600 0.039 0.000 1.007 27 E CA 0.913 57.286 56.400 -0.046 0.000 0.845 27 E CB -0.086 29.572 29.700 -0.071 0.000 0.766 27 E HN 0.391 nan 8.360 nan 0.000 0.507 28 S N 1.471 117.172 115.700 0.002 0.000 2.400 28 S HA -0.071 4.356 4.470 -0.071 0.000 0.232 28 S C 1.713 176.334 174.600 0.034 0.000 1.025 28 S CA 0.672 58.864 58.200 -0.012 0.000 0.993 28 S CB -0.498 62.653 63.200 -0.082 0.000 0.808 28 S HN 0.785 nan 8.310 nan 0.000 0.478 29 A N 0.472 123.372 122.820 0.133 0.000 2.822 29 A HA 0.114 4.392 4.320 -0.071 0.000 0.287 29 A C 1.633 179.286 177.584 0.116 0.000 1.479 29 A CA 1.070 53.231 52.037 0.208 0.000 0.779 29 A CB -2.362 16.735 19.000 0.161 0.000 1.022 29 A HN 2.316 nan 8.150 nan 0.000 0.532 30 G N -2.109 106.733 108.800 0.070 0.000 2.148 30 G HA2 -0.290 3.628 3.960 -0.071 0.000 0.254 30 G HA3 -0.290 3.628 3.960 -0.071 0.000 0.254 30 G C 0.102 174.992 174.900 -0.016 0.000 0.981 30 G CA 1.319 46.434 45.100 0.025 0.000 0.670 30 G HN 1.891 nan 8.290 nan 0.000 0.528 31 Q N -0.375 119.414 119.800 -0.019 0.000 2.315 31 Q HA 0.395 4.693 4.340 -0.071 0.000 0.289 31 Q C 1.635 177.613 176.000 -0.037 0.000 1.044 31 Q CA 1.593 57.379 55.803 -0.028 0.000 0.920 31 Q CB -0.012 28.714 28.738 -0.020 0.000 1.214 31 Q HN 1.636 nan 8.270 nan 0.000 0.392 32 G N 2.165 110.942 108.800 -0.039 0.000 2.199 32 G HA2 -0.306 3.611 3.960 -0.071 0.000 0.254 32 G HA3 -0.306 3.611 3.960 -0.071 0.000 0.254 32 G C 0.046 174.927 174.900 -0.031 0.000 0.982 32 G CA 0.351 45.432 45.100 -0.032 0.000 0.632 32 G HN 0.947 nan 8.290 nan 0.000 0.529 33 S N -1.179 114.495 115.700 -0.043 0.000 2.693 33 S HA 0.766 5.193 4.470 -0.071 0.000 0.276 33 S C 0.029 174.579 174.600 -0.083 0.000 1.192 33 S CA -0.107 58.071 58.200 -0.037 0.000 0.994 33 S CB 2.482 65.666 63.200 -0.027 0.000 1.012 33 S HN 0.961 nan 8.310 nan 0.000 0.550 34 c N 1.223 119.783 118.600 -0.066 0.000 2.609 34 c HA 0.748 5.276 4.570 -0.071 0.000 0.313 34 c C -0.716 173.317 174.090 -0.095 0.000 1.175 34 c CA -0.636 55.584 56.329 -0.181 0.000 1.434 34 c CB 1.102 43.571 42.510 -0.068 0.000 2.005 34 c HN 0.767 nan 8.230 nan 0.000 0.471 35 V N 2.975 122.762 119.914 -0.211 0.000 2.483 35 V HA 0.353 4.430 4.120 -0.071 0.000 0.297 35 V C -1.129 174.931 176.094 -0.056 0.000 1.027 35 V CA -0.583 61.689 62.300 -0.046 0.000 0.855 35 V CB 0.987 32.781 31.823 -0.049 0.000 0.995 35 V HN 0.788 nan 8.190 nan 0.000 0.424 36 Y N 3.194 123.557 120.300 0.104 0.000 2.336 36 Y HA 0.444 4.975 4.550 -0.031 0.000 0.335 36 Y C 0.367 176.321 175.900 0.090 0.000 1.046 36 Y CA -0.381 57.816 58.100 0.163 0.000 1.198 36 Y CB 1.464 40.046 38.460 0.203 0.000 1.182 36 Y HN 0.393 nan 8.280 nan 0.000 0.502 37 V N 6.422 126.453 119.914 0.195 0.000 2.311 37 V HA 0.270 4.348 4.120 -0.071 0.000 0.275 37 V C -0.011 176.173 176.094 0.149 0.000 1.022 37 V CA -0.721 61.651 62.300 0.120 0.000 0.830 37 V CB 0.451 32.292 31.823 0.030 0.000 1.012 37 V HN 0.589 nan 8.190 nan 0.000 0.452 38 I N 5.209 125.870 120.570 0.152 0.000 2.287 38 I HA 0.489 4.617 4.170 -0.071 0.000 0.290 38 I C 0.145 176.338 176.117 0.126 0.000 1.069 38 I CA 0.438 61.828 61.300 0.149 0.000 1.237 38 I CB 0.535 38.616 38.000 0.135 0.000 1.418 38 I HN 0.670 nan 8.210 nan 0.000 0.481 39 D N 2.502 122.975 120.400 0.122 0.000 4.052 39 D HA 0.033 4.631 4.640 -0.071 0.000 0.347 39 D C 0.710 177.059 176.300 0.082 0.000 1.574 39 D CA 0.030 54.102 54.000 0.120 0.000 0.972 39 D CB 1.152 42.042 40.800 0.151 0.000 1.472 39 D HN 0.369 nan 8.370 nan 0.000 0.623 40 T N -0.783 113.805 114.554 0.056 0.000 3.194 40 T HA 0.494 4.801 4.350 -0.071 0.000 0.251 40 T C 0.985 175.673 174.700 -0.021 0.000 1.132 40 T CA 1.097 63.185 62.100 -0.020 0.000 1.028 40 T CB -0.095 68.737 68.868 -0.060 0.000 0.976 40 T HN 0.854 nan 8.240 nan 0.000 0.535 41 G N 0.699 109.505 108.800 0.010 0.000 2.498 41 G HA2 0.135 4.052 3.960 -0.071 0.000 0.651 41 G HA3 0.135 4.052 3.960 -0.071 0.000 0.651 41 G C -1.334 173.547 174.900 -0.032 0.000 1.284 41 G CA -0.680 44.417 45.100 -0.006 0.000 0.950 41 G HN 0.560 nan 8.290 nan 0.000 0.511 42 I N -0.059 120.480 120.570 -0.051 0.000 2.571 42 I HA 0.338 4.466 4.170 -0.071 0.000 0.289 42 I C 0.106 176.202 176.117 -0.034 0.000 1.115 42 I CA -0.613 60.635 61.300 -0.087 0.000 1.045 42 I CB 2.301 40.158 38.000 -0.237 0.000 1.238 42 I HN 0.689 nan 8.210 nan 0.000 0.424 43 E N 5.067 125.304 120.200 0.062 0.000 1.791 43 E HA 0.234 4.542 4.350 -0.071 0.000 0.263 43 E C 0.981 177.720 176.600 0.231 0.000 1.213 43 E CA -0.056 56.424 56.400 0.132 0.000 0.991 43 E CB 0.771 30.569 29.700 0.164 0.000 1.068 43 E HN 0.805 nan 8.360 nan 0.000 0.417 44 A N 2.944 125.818 122.820 0.089 0.000 2.019 44 A HA -0.178 4.100 4.320 -0.071 0.000 0.219 44 A C 2.097 179.811 177.584 0.217 0.000 1.164 44 A CA 1.527 53.611 52.037 0.078 0.000 0.644 44 A CB -0.317 18.677 19.000 -0.009 0.000 0.805 44 A HN 0.640 nan 8.150 nan 0.000 0.449 45 S N -1.089 114.715 115.700 0.174 0.000 2.555 45 S HA -0.082 4.345 4.470 -0.071 0.000 0.230 45 S C 0.663 175.369 174.600 0.178 0.000 0.978 45 S CA 0.240 58.525 58.200 0.141 0.000 0.934 45 S CB -0.805 62.440 63.200 0.074 0.000 0.766 45 S HN 0.701 nan 8.310 nan 0.000 0.533 46 H N 3.113 122.293 119.070 0.184 0.000 3.034 46 H HA 0.143 4.657 4.556 -0.071 0.000 0.324 46 H C -1.684 173.648 175.328 0.006 0.000 1.015 46 H CA -1.133 54.955 56.048 0.067 0.000 1.429 46 H CB 0.778 30.527 29.762 -0.022 0.000 1.429 46 H HN 0.035 nan 8.280 nan 0.000 0.585 47 P HA -0.193 nan 4.420 nan 0.000 0.218 47 P C 1.061 178.420 177.300 0.098 0.000 1.148 47 P CA 1.103 64.268 63.100 0.108 0.000 0.822 47 P CB 0.291 32.015 31.700 0.040 0.000 0.784 48 E N -1.645 118.615 120.200 0.100 0.000 2.265 48 E HA -0.130 4.178 4.350 -0.071 0.000 0.196 48 E C 1.364 177.782 176.600 -0.303 0.000 0.996 48 E CA 0.981 57.257 56.400 -0.208 0.000 0.832 48 E CB -0.433 28.964 29.700 -0.506 0.000 0.756 48 E HN 0.372 nan 8.360 nan 0.000 0.491 49 F N 0.462 120.430 119.950 0.030 0.000 2.664 49 F HA 0.088 4.576 4.527 -0.066 0.000 0.296 49 F C 0.892 176.686 175.800 -0.010 0.000 1.125 49 F CA 0.239 58.231 58.000 -0.014 0.000 1.444 49 F CB 0.006 38.999 39.000 -0.011 0.000 1.114 49 F HN -0.077 nan 8.300 nan 0.000 0.576 50 E N -0.515 119.770 120.200 0.142 0.000 2.586 50 E HA -0.262 4.046 4.350 -0.071 0.000 0.259 50 E C 1.441 178.087 176.600 0.077 0.000 1.107 50 E CA 0.268 56.716 56.400 0.080 0.000 0.754 50 E CB -1.828 27.899 29.700 0.044 0.000 1.335 50 E HN 0.592 nan 8.360 nan 0.000 0.411 51 G N -0.114 108.746 108.800 0.100 0.000 2.184 51 G HA2 -0.412 3.506 3.960 -0.071 0.000 0.264 51 G HA3 -0.412 3.506 3.960 -0.071 0.000 0.264 51 G C 0.700 175.620 174.900 0.034 0.000 0.975 51 G CA 0.613 45.751 45.100 0.063 0.000 0.642 51 G HN 0.378 nan 8.290 nan 0.000 0.536 52 R N 0.234 120.754 120.500 0.034 0.000 2.310 52 R HA 0.515 4.812 4.340 -0.071 0.000 0.202 52 R C 1.215 177.441 176.300 -0.125 0.000 0.933 52 R CA 0.727 56.804 56.100 -0.038 0.000 1.054 52 R CB 0.364 30.646 30.300 -0.030 0.000 0.985 52 R HN 0.562 nan 8.270 nan 0.000 0.489 53 A N 1.670 124.416 122.820 -0.123 0.000 2.340 53 A HA 0.455 4.733 4.320 -0.071 0.000 0.331 53 A C -0.682 176.829 177.584 -0.122 0.000 1.140 53 A CA -0.604 51.276 52.037 -0.260 0.000 0.801 53 A CB 0.976 19.615 19.000 -0.602 0.000 1.234 53 A HN 0.195 nan 8.150 nan 0.000 0.469 54 Q N 1.520 121.277 119.800 -0.073 0.000 2.391 54 Q HA 0.586 4.884 4.340 -0.071 0.000 0.279 54 Q C -1.435 174.587 176.000 0.038 0.000 1.028 54 Q CA -1.059 54.753 55.803 0.016 0.000 0.836 54 Q CB 1.169 29.956 28.738 0.081 0.000 1.414 54 Q HN 0.502 nan 8.270 nan 0.000 0.397 55 M N 2.502 122.110 119.600 0.014 0.000 2.217 55 M HA 0.119 4.556 4.480 -0.071 0.000 0.354 55 M C 0.698 177.010 176.300 0.019 0.000 1.225 55 M CA -0.119 55.188 55.300 0.013 0.000 1.137 55 M CB 1.143 33.736 32.600 -0.012 0.000 1.576 55 M HN 0.812 nan 8.290 nan 0.000 0.461 56 V N 0.092 120.020 119.914 0.023 0.000 3.612 56 V HA 0.432 4.509 4.120 -0.071 0.000 0.268 56 V C 0.103 176.133 176.094 -0.106 0.000 1.365 56 V CA 0.195 62.504 62.300 0.015 0.000 1.044 56 V CB 0.317 32.186 31.823 0.078 0.000 0.820 56 V HN 0.814 nan 8.190 nan 0.000 0.444 57 K N 0.101 120.358 120.400 -0.238 0.000 2.569 57 K HA 0.630 4.908 4.320 -0.071 0.000 0.259 57 K C -1.153 175.222 176.600 -0.376 0.000 0.932 57 K CA 0.405 56.371 56.287 -0.534 0.000 0.833 57 K CB 2.004 33.746 32.500 -1.263 0.000 1.340 57 K HN 0.227 nan 8.250 nan 0.000 0.429 58 T N 2.816 117.113 114.554 -0.428 0.000 2.900 58 T HA 0.486 4.794 4.350 -0.071 0.000 0.295 58 T C -0.744 173.634 174.700 -0.537 0.000 1.044 58 T CA -0.300 61.632 62.100 -0.280 0.000 0.995 58 T CB 0.497 69.309 68.868 -0.094 0.000 1.072 58 T HN 0.489 nan 8.240 nan 0.000 0.473 59 Y N 2.273 122.456 120.300 -0.195 0.000 2.524 59 Y HA 0.409 4.907 4.550 -0.088 0.000 0.266 59 Y C -0.223 175.181 175.900 -0.826 0.000 1.180 59 Y CA -0.456 57.371 58.100 -0.455 0.000 1.244 59 Y CB 0.259 38.421 38.460 -0.496 0.000 1.125 59 Y HN 0.544 nan 8.280 nan 0.000 0.524 60 Y N -3.542 116.674 120.300 -0.140 0.000 2.773 60 Y HA 0.223 4.731 4.550 -0.069 0.000 0.323 60 Y C 0.604 176.344 175.900 -0.267 0.000 1.183 60 Y CA -1.798 56.136 58.100 -0.277 0.000 1.144 60 Y CB 0.123 38.508 38.460 -0.125 0.000 1.340 60 Y HN -0.167 nan 8.280 nan 0.000 0.531 61 Y N -0.677 119.716 120.300 0.155 0.000 2.224 61 Y HA -0.078 4.433 4.550 -0.066 0.000 0.289 61 Y C 1.390 177.313 175.900 0.039 0.000 1.146 61 Y CA 1.315 59.453 58.100 0.064 0.000 1.182 61 Y CB -0.218 38.278 38.460 0.060 0.000 0.983 61 Y HN 0.287 nan 8.280 nan 0.000 0.524 62 S N -1.064 114.754 115.700 0.197 0.000 2.599 62 S HA 0.362 4.790 4.470 -0.071 0.000 0.294 62 S C 0.844 175.484 174.600 0.067 0.000 1.094 62 S CA -0.277 57.986 58.200 0.104 0.000 0.931 62 S CB 1.217 64.475 63.200 0.095 0.000 1.093 62 S HN 0.185 nan 8.310 nan 0.000 0.488 63 S N 1.840 117.556 115.700 0.026 0.000 2.593 63 S HA 0.160 4.587 4.470 -0.071 0.000 0.217 63 S C 0.731 175.337 174.600 0.008 0.000 0.966 63 S CA -0.263 57.942 58.200 0.008 0.000 0.914 63 S CB -0.261 62.929 63.200 -0.017 0.000 0.776 63 S HN 0.697 nan 8.310 nan 0.000 0.523 64 R N 2.027 122.535 120.500 0.013 0.000 2.537 64 R HA 0.043 4.341 4.340 -0.071 0.000 0.280 64 R C -0.924 175.365 176.300 -0.019 0.000 1.058 64 R CA -0.095 56.006 56.100 0.000 0.000 1.057 64 R CB 0.150 30.453 30.300 0.006 0.000 0.973 64 R HN 0.089 nan 8.270 nan 0.000 0.438 65 D N 3.277 123.655 120.400 -0.036 0.000 2.359 65 D HA 0.096 4.693 4.640 -0.071 0.000 0.250 65 D C 0.548 176.793 176.300 -0.093 0.000 1.264 65 D CA 0.077 54.032 54.000 -0.075 0.000 0.911 65 D CB 0.906 41.650 40.800 -0.093 0.000 1.056 65 D HN 0.709 nan 8.370 nan 0.000 0.499 66 G N 3.572 112.320 108.800 -0.087 0.000 3.141 66 G HA2 -0.135 3.783 3.960 -0.071 0.000 0.218 66 G HA3 -0.135 3.783 3.960 -0.071 0.000 0.218 66 G C 1.084 175.928 174.900 -0.092 0.000 1.170 66 G CA -0.275 44.781 45.100 -0.073 0.000 0.769 66 G HN 0.496 nan 8.290 nan 0.000 0.546 67 N N -0.084 118.524 118.700 -0.152 0.000 2.684 67 N HA 0.151 4.848 4.740 -0.071 0.000 0.220 67 N C 1.733 176.994 175.510 -0.414 0.000 1.037 67 N CA 1.533 54.486 53.050 -0.161 0.000 0.975 67 N CB 0.576 38.988 38.487 -0.125 0.000 1.426 67 N HN 0.286 nan 8.380 nan 0.000 0.450 68 G N 0.458 108.846 108.800 -0.686 0.000 2.352 68 G HA2 -0.237 3.681 3.960 -0.071 0.000 0.204 68 G HA3 -0.237 3.681 3.960 -0.071 0.000 0.204 68 G C 0.927 175.170 174.900 -1.096 0.000 1.004 68 G CA 0.463 44.620 45.100 -1.572 0.000 0.648 68 G HN 0.546 nan 8.290 nan 0.000 0.491 69 H N 1.467 120.181 119.070 -0.594 0.000 2.319 69 H HA -0.088 4.425 4.556 -0.072 0.000 0.299 69 H C 2.693 177.983 175.328 -0.064 0.000 1.092 69 H CA 2.819 58.772 56.048 -0.158 0.000 1.302 69 H CB -0.598 29.135 29.762 -0.049 0.000 1.373 69 H HN 0.454 nan 8.280 nan 0.000 0.497 70 G N -0.717 108.103 108.800 0.033 0.000 2.408 70 G HA2 -0.215 3.703 3.960 -0.071 0.000 0.217 70 G HA3 -0.215 3.703 3.960 -0.071 0.000 0.217 70 G C 1.801 176.692 174.900 -0.015 0.000 1.150 70 G CA 1.098 46.213 45.100 0.026 0.000 0.776 70 G HN 0.414 nan 8.290 nan 0.000 0.542 71 T N -0.266 114.258 114.554 -0.051 0.000 2.746 71 T HA -0.117 4.191 4.350 -0.071 0.000 0.267 71 T C 2.018 176.784 174.700 0.110 0.000 1.039 71 T CA 1.209 63.339 62.100 0.050 0.000 1.142 71 T CB -0.355 68.515 68.868 0.003 0.000 0.866 71 T HN 0.388 nan 8.240 nan 0.000 0.444 72 H N 0.290 119.345 119.070 -0.024 0.000 2.321 72 H HA -0.081 4.432 4.556 -0.072 0.000 0.300 72 H C 2.386 177.696 175.328 -0.030 0.000 1.087 72 H CA 1.622 57.696 56.048 0.043 0.000 1.319 72 H CB -0.493 29.387 29.762 0.197 0.000 1.379 72 H HN 0.349 nan 8.280 nan 0.000 0.501 73 C N 0.965 120.300 119.300 0.057 0.000 2.429 73 C HA -0.067 4.350 4.460 -0.071 0.000 0.277 73 C C 3.234 178.209 174.990 -0.025 0.000 1.262 73 C CA 0.980 59.991 59.018 -0.012 0.000 1.733 73 C CB -1.251 26.458 27.740 -0.051 0.000 2.010 73 C HN 0.695 nan 8.230 nan 0.000 0.483 74 A N 0.825 123.650 122.820 0.008 0.000 1.933 74 A HA 0.035 4.312 4.320 -0.071 0.000 0.218 74 A C 2.395 180.066 177.584 0.145 0.000 1.175 74 A CA 2.086 54.130 52.037 0.010 0.000 0.628 74 A CB -1.180 17.756 19.000 -0.108 0.000 0.814 74 A HN 0.571 nan 8.150 nan 0.000 0.444 75 G N -1.280 107.623 108.800 0.172 0.000 2.422 75 G HA2 -0.130 3.788 3.960 -0.071 0.000 0.218 75 G HA3 -0.130 3.788 3.960 -0.071 0.000 0.218 75 G C 1.519 176.369 174.900 -0.084 0.000 1.146 75 G CA 1.583 46.712 45.100 0.050 0.000 0.769 75 G HN 0.438 nan 8.290 nan 0.000 0.547 76 T N 0.718 115.161 114.554 -0.185 0.000 2.904 76 T HA -0.040 4.268 4.350 -0.071 0.000 0.267 76 T C 2.560 177.098 174.700 -0.270 0.000 1.059 76 T CA 0.939 62.853 62.100 -0.309 0.000 1.137 76 T CB -0.055 68.571 68.868 -0.404 0.000 0.879 76 T HN 0.080 nan 8.240 nan 0.000 0.467 77 V N 0.758 120.582 119.914 -0.150 0.000 2.261 77 V HA 0.030 4.107 4.120 -0.071 0.000 0.246 77 V C 2.312 178.351 176.094 -0.092 0.000 1.047 77 V CA 2.032 64.266 62.300 -0.110 0.000 1.015 77 V CB -0.607 31.177 31.823 -0.065 0.000 0.642 77 V HN 0.609 nan 8.190 nan 0.000 0.446 78 G N -0.809 107.968 108.800 -0.038 0.000 4.399 78 G HA2 0.172 4.090 3.960 -0.071 0.000 0.268 78 G HA3 0.172 4.090 3.960 -0.071 0.000 0.268 78 G C 0.289 175.220 174.900 0.052 0.000 1.038 78 G CA 0.602 45.695 45.100 -0.011 0.000 0.811 78 G HN 0.543 nan 8.290 nan 0.000 0.408 79 S N -0.284 115.440 115.700 0.040 0.000 2.600 79 S HA 0.307 4.734 4.470 -0.071 0.000 0.265 79 S C 1.497 176.015 174.600 -0.137 0.000 1.325 79 S CA -0.156 57.999 58.200 -0.075 0.000 1.002 79 S CB 2.074 65.129 63.200 -0.240 0.000 0.921 79 S HN 0.302 nan 8.310 nan 0.000 0.554 80 R N 0.582 120.983 120.500 -0.165 0.000 2.082 80 R HA -0.127 4.171 4.340 -0.071 0.000 0.234 80 R C 1.791 177.931 176.300 -0.266 0.000 1.136 80 R CA 2.271 58.270 56.100 -0.169 0.000 0.935 80 R CB -1.186 29.032 30.300 -0.136 0.000 0.842 80 R HN 0.843 nan 8.270 nan 0.000 0.430 81 T N -0.620 113.655 114.554 -0.465 0.000 3.009 81 T HA -0.008 4.299 4.350 -0.071 0.000 0.258 81 T C 0.728 174.946 174.700 -0.804 0.000 1.063 81 T CA 0.895 62.566 62.100 -0.716 0.000 1.139 81 T CB -0.024 68.174 68.868 -1.116 0.000 0.890 81 T HN 0.345 nan 8.240 nan 0.000 0.471 82 Y N 0.910 121.092 120.300 -0.195 0.000 2.467 82 Y HA 0.519 5.026 4.550 -0.072 0.000 0.250 82 Y C 1.406 177.132 175.900 -0.290 0.000 1.155 82 Y CA -1.296 56.658 58.100 -0.242 0.000 1.249 82 Y CB 0.117 38.409 38.460 -0.279 0.000 1.146 82 Y HN 0.112 nan 8.280 nan 0.000 0.524 83 G N -0.425 108.258 108.800 -0.196 0.000 2.410 83 G HA2 0.413 4.331 3.960 -0.071 0.000 0.330 83 G HA3 0.413 4.331 3.960 -0.071 0.000 0.330 83 G C 0.568 175.318 174.900 -0.249 0.000 1.142 83 G CA -0.378 44.598 45.100 -0.206 0.000 0.902 83 G HN -0.001 nan 8.290 nan 0.000 0.491 84 V N 1.349 121.106 119.914 -0.263 0.000 2.323 84 V HA 0.068 4.145 4.120 -0.071 0.000 0.244 84 V C 1.926 177.947 176.094 -0.121 0.000 1.041 84 V CA 2.054 64.218 62.300 -0.227 0.000 1.025 84 V CB -0.352 31.351 31.823 -0.201 0.000 0.656 84 V HN 0.821 nan 8.190 nan 0.000 0.451 85 A N -0.355 122.413 122.820 -0.087 0.000 2.786 85 A HA 0.405 4.683 4.320 -0.071 0.000 0.346 85 A C 0.877 178.433 177.584 -0.048 0.000 1.265 85 A CA -0.445 51.584 52.037 -0.012 0.000 0.858 85 A CB 0.123 19.144 19.000 0.036 0.000 1.118 85 A HN 0.384 nan 8.150 nan 0.000 0.482 86 K N 0.462 120.809 120.400 -0.088 0.000 2.504 86 K HA -0.012 4.266 4.320 -0.071 0.000 0.195 86 K C 0.678 177.260 176.600 -0.031 0.000 1.036 86 K CA 0.911 57.148 56.287 -0.084 0.000 0.984 86 K CB 0.141 32.561 32.500 -0.134 0.000 0.788 86 K HN 0.549 nan 8.250 nan 0.000 0.488 87 K N 0.082 120.474 120.400 -0.013 0.000 2.469 87 K HA 0.071 4.348 4.320 -0.071 0.000 0.204 87 K C 0.246 176.824 176.600 -0.037 0.000 1.047 87 K CA -0.100 56.179 56.287 -0.013 0.000 1.072 87 K CB 1.226 33.729 32.500 0.004 0.000 0.863 87 K HN -0.073 nan 8.250 nan 0.000 0.530 88 T N 1.116 115.640 114.554 -0.050 0.000 2.813 88 T HA 0.058 4.366 4.350 -0.071 0.000 0.297 88 T C -0.085 174.522 174.700 -0.156 0.000 1.036 88 T CA -0.137 61.907 62.100 -0.093 0.000 1.044 88 T CB 0.641 69.456 68.868 -0.088 0.000 0.993 88 T HN -0.024 nan 8.240 nan 0.000 0.535 89 Q N 2.276 121.924 119.800 -0.253 0.000 2.256 89 Q HA 0.429 4.727 4.340 -0.071 0.000 0.254 89 Q C -0.699 174.926 176.000 -0.626 0.000 0.916 89 Q CA -0.248 55.297 55.803 -0.429 0.000 0.932 89 Q CB 1.536 29.968 28.738 -0.509 0.000 1.207 89 Q HN 0.548 nan 8.270 nan 0.000 0.426 90 L N 3.133 124.000 121.223 -0.593 0.000 2.322 90 L HA 0.510 4.807 4.340 -0.071 0.000 0.281 90 L C -0.819 175.708 176.870 -0.573 0.000 1.014 90 L CA -0.588 53.928 54.840 -0.540 0.000 0.815 90 L CB 0.767 42.581 42.059 -0.408 0.000 1.247 90 L HN 0.393 nan 8.230 nan 0.000 0.421 91 F N 0.780 120.545 119.950 -0.309 0.000 2.493 91 F HA 0.583 5.070 4.527 -0.065 0.000 0.329 91 F C 0.740 176.462 175.800 -0.130 0.000 1.126 91 F CA -1.160 56.661 58.000 -0.299 0.000 0.937 91 F CB 1.888 40.493 39.000 -0.660 0.000 1.146 91 F HN 0.360 nan 8.300 nan 0.000 0.442 92 G N 1.910 110.778 108.800 0.113 0.000 2.332 92 G HA2 0.555 4.473 3.960 -0.071 0.000 0.310 92 G HA3 0.555 4.473 3.960 -0.071 0.000 0.310 92 G C -1.467 173.509 174.900 0.125 0.000 1.123 92 G CA -0.575 44.573 45.100 0.080 0.000 0.873 92 G HN 0.455 nan 8.290 nan 0.000 0.460 93 V N 2.728 122.733 119.914 0.153 0.000 2.380 93 V HA 0.312 4.390 4.120 -0.071 0.000 0.286 93 V C 0.137 176.314 176.094 0.138 0.000 1.015 93 V CA -0.978 61.402 62.300 0.133 0.000 0.834 93 V CB 1.491 33.457 31.823 0.238 0.000 1.009 93 V HN 0.792 nan 8.190 nan 0.000 0.428 94 K N 3.908 124.380 120.400 0.121 0.000 2.231 94 K HA 0.325 4.603 4.320 -0.071 0.000 0.275 94 K C 0.744 177.568 176.600 0.374 0.000 1.105 94 K CA -0.203 56.193 56.287 0.182 0.000 0.931 94 K CB 1.007 33.589 32.500 0.137 0.000 1.296 94 K HN 0.661 nan 8.250 nan 0.000 0.446 95 V N 2.354 122.451 119.914 0.305 0.000 3.644 95 V HA 0.263 4.341 4.120 -0.071 0.000 0.267 95 V C 0.250 176.545 176.094 0.335 0.000 1.277 95 V CA -0.105 62.369 62.300 0.289 0.000 1.096 95 V CB -0.298 31.567 31.823 0.069 0.000 0.828 95 V HN 0.437 nan 8.190 nan 0.000 0.446 96 L N 2.468 123.791 121.223 0.167 0.000 2.325 96 L HA 0.567 4.864 4.340 -0.071 0.000 0.278 96 L C -0.064 176.570 176.870 -0.393 0.000 1.023 96 L CA -0.834 53.983 54.840 -0.039 0.000 0.811 96 L CB 1.635 43.659 42.059 -0.058 0.000 1.249 96 L HN 0.307 nan 8.230 nan 0.000 0.431 97 D N -0.071 119.983 120.400 -0.576 0.000 2.393 97 D HA -0.030 4.568 4.640 -0.071 0.000 0.246 97 D C 0.276 176.359 176.300 -0.363 0.000 1.275 97 D CA -0.344 53.196 54.000 -0.766 0.000 0.979 97 D CB 0.637 41.122 40.800 -0.526 0.000 1.101 97 D HN 0.375 nan 8.370 nan 0.000 0.505 98 D N -1.220 119.021 120.400 -0.263 0.000 2.363 98 D HA -0.047 4.550 4.640 -0.071 0.000 0.226 98 D C 0.412 176.652 176.300 -0.100 0.000 1.020 98 D CA 0.320 54.230 54.000 -0.149 0.000 0.892 98 D CB -0.168 40.575 40.800 -0.095 0.000 0.900 98 D HN 0.304 nan 8.370 nan 0.000 0.531 99 N N -0.199 118.439 118.700 -0.102 0.000 2.280 99 N HA 0.083 4.781 4.740 -0.071 0.000 0.192 99 N C 1.300 176.755 175.510 -0.092 0.000 1.109 99 N CA 0.535 53.543 53.050 -0.070 0.000 0.855 99 N CB 1.139 39.595 38.487 -0.051 0.000 0.974 99 N HN 0.173 nan 8.380 nan 0.000 0.482 100 G N 0.019 108.738 108.800 -0.136 0.000 2.143 100 G HA2 -0.248 3.670 3.960 -0.071 0.000 0.249 100 G HA3 -0.248 3.670 3.960 -0.071 0.000 0.249 100 G C -0.068 174.735 174.900 -0.162 0.000 0.981 100 G CA 0.227 45.218 45.100 -0.181 0.000 0.665 100 G HN 0.323 nan 8.290 nan 0.000 0.528 101 S N -0.551 115.077 115.700 -0.120 0.000 2.593 101 S HA 0.871 5.298 4.470 -0.071 0.000 0.297 101 S C 0.410 174.985 174.600 -0.043 0.000 1.112 101 S CA 0.091 58.243 58.200 -0.079 0.000 1.043 101 S CB 2.056 65.220 63.200 -0.060 0.000 1.054 101 S HN 1.607 nan 8.310 nan 0.000 0.516 102 G N 0.948 109.743 108.800 -0.009 0.000 2.720 102 G HA2 0.520 4.438 3.960 -0.071 0.000 0.295 102 G HA3 0.520 4.438 3.960 -0.071 0.000 0.295 102 G C -1.760 173.147 174.900 0.011 0.000 1.437 102 G CA -0.951 44.184 45.100 0.057 0.000 0.886 102 G HN 0.672 nan 8.290 nan 0.000 0.509 103 Q N 0.345 120.157 119.800 0.020 0.000 2.340 103 Q HA 0.306 4.604 4.340 -0.071 0.000 0.249 103 Q C 0.039 176.079 176.000 0.066 0.000 0.957 103 Q CA -0.748 55.043 55.803 -0.020 0.000 0.882 103 Q CB 1.317 30.044 28.738 -0.018 0.000 1.235 103 Q HN 0.493 nan 8.270 nan 0.000 0.439 104 Y N 1.439 121.708 120.300 -0.052 0.000 2.207 104 Y HA -0.245 4.265 4.550 -0.066 0.000 0.287 104 Y C 2.734 178.577 175.900 -0.094 0.000 1.156 104 Y CA 1.343 59.401 58.100 -0.069 0.000 1.182 104 Y CB -0.650 37.772 38.460 -0.063 0.000 0.979 104 Y HN 0.882 nan 8.280 nan 0.000 0.521 105 S N -1.589 114.149 115.700 0.063 0.000 2.382 105 S HA -0.182 4.245 4.470 -0.071 0.000 0.228 105 S C 1.985 176.511 174.600 -0.123 0.000 1.027 105 S CA 1.732 59.914 58.200 -0.031 0.000 0.991 105 S CB -1.031 62.149 63.200 -0.034 0.000 0.823 105 S HN 0.411 nan 8.310 nan 0.000 0.469 106 T N 2.642 117.101 114.554 -0.158 0.000 2.777 106 T HA 0.175 4.483 4.350 -0.071 0.000 0.266 106 T C 1.753 176.217 174.700 -0.394 0.000 1.040 106 T CA 1.329 63.211 62.100 -0.363 0.000 1.141 106 T CB -0.465 68.228 68.868 -0.292 0.000 0.868 106 T HN 0.383 nan 8.240 nan 0.000 0.444 107 I N 0.661 121.137 120.570 -0.157 0.000 2.226 107 I HA -0.148 3.979 4.170 -0.071 0.000 0.245 107 I C 2.226 178.266 176.117 -0.128 0.000 1.100 107 I CA 1.301 62.542 61.300 -0.099 0.000 1.374 107 I CB -0.399 37.617 38.000 0.027 0.000 1.057 107 I HN 0.210 nan 8.210 nan 0.000 0.413 108 I N 0.736 121.229 120.570 -0.128 0.000 2.163 108 I HA -0.325 3.803 4.170 -0.071 0.000 0.243 108 I C 2.808 178.856 176.117 -0.115 0.000 1.085 108 I CA 1.491 62.720 61.300 -0.119 0.000 1.347 108 I CB -0.504 37.431 38.000 -0.109 0.000 1.044 108 I HN 0.200 nan 8.210 nan 0.000 0.408 109 A N 0.842 123.552 122.820 -0.183 0.000 1.908 109 A HA -0.166 4.112 4.320 -0.071 0.000 0.218 109 A C 2.434 179.987 177.584 -0.052 0.000 1.181 109 A CA 2.018 53.967 52.037 -0.147 0.000 0.627 109 A CB -1.488 17.348 19.000 -0.274 0.000 0.818 109 A HN 0.485 nan 8.150 nan 0.000 0.445 110 G N -0.840 107.839 108.800 -0.203 0.000 2.422 110 G HA2 -0.202 3.716 3.960 -0.071 0.000 0.218 110 G HA3 -0.202 3.716 3.960 -0.071 0.000 0.218 110 G C 1.631 176.614 174.900 0.139 0.000 1.146 110 G CA 1.132 46.285 45.100 0.088 0.000 0.769 110 G HN 0.477 nan 8.290 nan 0.000 0.547 111 M N 0.586 120.201 119.600 0.026 0.000 2.086 111 M HA -0.047 4.390 4.480 -0.071 0.000 0.261 111 M C 2.081 178.376 176.300 -0.008 0.000 1.067 111 M CA 1.415 56.715 55.300 -0.000 0.000 1.116 111 M CB -0.358 32.220 32.600 -0.037 0.000 1.348 111 M HN 0.070 nan 8.290 nan 0.000 0.407 112 D N 0.093 120.497 120.400 0.008 0.000 2.144 112 D HA -0.149 4.449 4.640 -0.071 0.000 0.199 112 D C 1.686 177.990 176.300 0.007 0.000 0.984 112 D CA 1.125 55.122 54.000 -0.005 0.000 0.834 112 D CB -0.362 40.437 40.800 -0.001 0.000 0.955 112 D HN 0.284 nan 8.370 nan 0.000 0.465 113 F N 1.746 121.683 119.950 -0.023 0.000 2.095 113 F HA -0.257 4.240 4.527 -0.049 0.000 0.298 113 F C 2.201 177.930 175.800 -0.118 0.000 1.104 113 F CA 1.220 59.209 58.000 -0.019 0.000 1.232 113 F CB -0.348 38.700 39.000 0.079 0.000 0.987 113 F HN -0.221 nan 8.300 nan 0.000 0.475 114 V N 0.781 120.582 119.914 -0.190 0.000 2.343 114 V HA -0.323 3.754 4.120 -0.071 0.000 0.247 114 V C 2.795 178.579 176.094 -0.516 0.000 1.051 114 V CA 1.809 63.769 62.300 -0.566 0.000 1.036 114 V CB -1.667 29.819 31.823 -0.561 0.000 0.654 114 V HN 0.532 nan 8.190 nan 0.000 0.451 115 A N -0.776 121.865 122.820 -0.299 0.000 1.940 115 A HA -0.260 4.018 4.320 -0.071 0.000 0.219 115 A C 2.551 180.001 177.584 -0.224 0.000 1.176 115 A CA 2.467 54.376 52.037 -0.215 0.000 0.631 115 A CB -0.638 18.281 19.000 -0.134 0.000 0.814 115 A HN 0.506 nan 8.150 nan 0.000 0.446 116 S N -0.825 114.707 115.700 -0.281 0.000 2.371 116 S HA -0.136 4.291 4.470 -0.071 0.000 0.221 116 S C 1.814 176.215 174.600 -0.332 0.000 1.036 116 S CA 1.375 59.416 58.200 -0.266 0.000 0.965 116 S CB -0.405 62.649 63.200 -0.243 0.000 0.845 116 S HN 0.610 nan 8.310 nan 0.000 0.475 117 D N 1.392 121.451 120.400 -0.569 0.000 2.182 117 D HA -0.171 4.427 4.640 -0.071 0.000 0.201 117 D C 2.014 178.172 176.300 -0.237 0.000 0.986 117 D CA 1.474 55.154 54.000 -0.533 0.000 0.847 117 D CB -0.211 40.020 40.800 -0.947 0.000 0.942 117 D HN 0.679 nan 8.370 nan 0.000 0.467 118 K N -0.150 120.138 120.400 -0.185 0.000 2.281 118 K HA -0.164 4.113 4.320 -0.071 0.000 0.203 118 K C 1.355 177.944 176.600 -0.018 0.000 1.046 118 K CA 1.474 57.767 56.287 0.010 0.000 0.938 118 K CB -0.328 32.183 32.500 0.018 0.000 0.737 118 K HN 0.104 nan 8.250 nan 0.000 0.458 119 N N 0.889 119.545 118.700 -0.075 0.000 2.520 119 N HA -0.066 4.632 4.740 -0.071 0.000 0.185 119 N C 0.334 175.813 175.510 -0.052 0.000 1.068 119 N CA 1.118 54.135 53.050 -0.055 0.000 0.911 119 N CB -0.010 38.435 38.487 -0.070 0.000 0.961 119 N HN 0.447 nan 8.380 nan 0.000 0.446 120 N N -0.361 118.297 118.700 -0.069 0.000 2.280 120 N HA 0.101 4.798 4.740 -0.071 0.000 0.192 120 N C -0.494 174.988 175.510 -0.046 0.000 1.109 120 N CA 0.129 53.142 53.050 -0.063 0.000 0.855 120 N CB 0.504 38.939 38.487 -0.086 0.000 0.974 120 N HN -0.025 nan 8.380 nan 0.000 0.482 121 R N 0.701 121.188 120.500 -0.020 0.000 2.637 121 R HA 0.272 4.569 4.340 -0.071 0.000 0.291 121 R C -0.969 175.373 176.300 0.070 0.000 0.963 121 R CA -0.749 55.367 56.100 0.027 0.000 0.901 121 R CB 0.851 31.172 30.300 0.035 0.000 1.160 121 R HN -0.010 nan 8.270 nan 0.000 0.457 122 N N 0.984 119.734 118.700 0.085 0.000 2.469 122 N HA 0.134 4.832 4.740 -0.071 0.000 0.239 122 N C -1.147 174.411 175.510 0.080 0.000 1.053 122 N CA -0.169 52.920 53.050 0.065 0.000 0.937 122 N CB 0.359 38.874 38.487 0.046 0.000 1.163 122 N HN 0.462 nan 8.380 nan 0.000 0.509 123 c N 6.483 125.126 118.600 0.072 0.000 3.414 123 c HA 0.329 4.857 4.570 -0.071 0.000 0.208 123 c C -1.103 173.008 174.090 0.035 0.000 1.422 123 c CA -0.922 55.446 56.329 0.065 0.000 1.437 123 c CB 0.719 43.297 42.510 0.114 0.000 1.850 123 c HN 0.663 nan 8.230 nan 0.000 0.481 124 P HA -0.117 nan 4.420 nan 0.000 0.222 124 P C 1.156 178.454 177.300 -0.003 0.000 1.147 124 P CA 1.409 64.512 63.100 0.006 0.000 0.790 124 P CB 0.246 31.945 31.700 -0.001 0.000 0.780 125 K N -0.522 119.873 120.400 -0.008 0.000 2.404 125 K HA 0.327 4.605 4.320 -0.071 0.000 0.194 125 K C 1.274 177.868 176.600 -0.009 0.000 1.023 125 K CA 0.465 56.740 56.287 -0.019 0.000 1.094 125 K CB 0.189 32.669 32.500 -0.034 0.000 0.841 125 K HN 0.246 nan 8.250 nan 0.000 0.523 126 G N 0.151 108.958 108.800 0.012 0.000 2.525 126 G HA2 -0.136 3.781 3.960 -0.071 0.000 0.685 126 G HA3 -0.136 3.781 3.960 -0.071 0.000 0.685 126 G C -1.352 173.582 174.900 0.056 0.000 1.290 126 G CA -0.831 44.286 45.100 0.028 0.000 0.915 126 G HN -0.085 nan 8.290 nan 0.000 0.548 127 V N -0.384 119.577 119.914 0.079 0.000 2.656 127 V HA 0.768 4.846 4.120 -0.071 0.000 0.307 127 V C 0.227 176.394 176.094 0.122 0.000 1.051 127 V CA -0.728 61.656 62.300 0.141 0.000 0.893 127 V CB 1.683 33.621 31.823 0.193 0.000 0.999 127 V HN 1.079 nan 8.190 nan 0.000 0.426 128 V N 2.404 122.409 119.914 0.152 0.000 2.914 128 V HA 0.949 5.027 4.120 -0.071 0.000 0.314 128 V C -0.016 176.191 176.094 0.188 0.000 1.084 128 V CA -0.608 61.767 62.300 0.125 0.000 0.963 128 V CB 2.083 33.956 31.823 0.084 0.000 1.025 128 V HN 1.064 nan 8.190 nan 0.000 0.432 129 A N 1.760 124.662 122.820 0.136 0.000 2.374 129 A HA 0.798 5.076 4.320 -0.071 0.000 0.305 129 A C -0.545 177.100 177.584 0.103 0.000 1.053 129 A CA -0.487 51.640 52.037 0.150 0.000 0.726 129 A CB 1.874 20.931 19.000 0.095 0.000 1.229 129 A HN 0.713 nan 8.150 nan 0.000 0.431 130 S N 1.421 117.186 115.700 0.109 0.000 2.456 130 S HA 0.616 5.044 4.470 -0.071 0.000 0.316 130 S C -1.223 173.429 174.600 0.086 0.000 1.089 130 S CA -0.378 57.871 58.200 0.080 0.000 1.101 130 S CB -0.017 63.220 63.200 0.061 0.000 0.995 130 S HN 0.523 nan 8.310 nan 0.000 0.468 131 L N 4.800 126.068 121.223 0.075 0.000 2.408 131 L HA 0.407 4.705 4.340 -0.071 0.000 0.257 131 L C 0.236 177.160 176.870 0.088 0.000 1.053 131 L CA 0.135 55.022 54.840 0.079 0.000 0.922 131 L CB 1.250 43.342 42.059 0.055 0.000 1.261 131 L HN 0.526 nan 8.230 nan 0.000 0.458 132 S N 4.130 119.902 115.700 0.120 0.000 4.120 132 S HA 0.595 5.023 4.470 -0.071 0.000 0.196 132 S C -0.209 174.505 174.600 0.190 0.000 1.447 132 S CA -0.390 57.906 58.200 0.161 0.000 0.939 132 S CB -0.618 62.688 63.200 0.178 0.000 1.496 132 S HN 0.406 nan 8.310 nan 0.000 0.460 133 L N -2.082 119.212 121.223 0.119 0.000 2.892 133 L HA 1.060 5.358 4.340 -0.071 0.000 0.269 133 L C -0.338 176.591 176.870 0.098 0.000 1.058 133 L CA -0.714 54.182 54.840 0.093 0.000 0.923 133 L CB 0.510 42.621 42.059 0.086 0.000 1.518 133 L HN 0.318 nan 8.230 nan 0.000 0.402 134 G N -2.138 106.741 108.800 0.131 0.000 2.357 134 G HA2 0.572 4.490 3.960 -0.071 0.000 0.643 134 G HA3 0.572 4.490 3.960 -0.071 0.000 0.643 134 G C -0.726 174.318 174.900 0.240 0.000 1.358 134 G CA 0.122 45.346 45.100 0.207 0.000 0.986 134 G HN 1.753 nan 8.290 nan 0.000 0.620 135 G N -1.179 107.840 108.800 0.365 0.000 3.137 135 G HA2 0.924 4.842 3.960 -0.071 0.000 0.196 135 G HA3 0.924 4.842 3.960 -0.071 0.000 0.196 135 G C 0.631 175.758 174.900 0.378 0.000 1.135 135 G CA 0.529 45.817 45.100 0.314 0.000 0.803 135 G HN 1.863 nan 8.290 nan 0.000 0.619 136 G N -1.488 107.446 108.800 0.223 0.000 2.684 136 G HA2 0.392 4.310 3.960 -0.071 0.000 0.255 136 G HA3 0.392 4.310 3.960 -0.071 0.000 0.255 136 G C -0.498 174.483 174.900 0.134 0.000 1.219 136 G CA -0.258 44.871 45.100 0.048 0.000 0.901 136 G HN 0.626 nan 8.290 nan 0.000 0.548 137 Y N 0.290 120.548 120.300 -0.069 0.000 2.717 137 Y HA 0.338 4.849 4.550 -0.065 0.000 0.330 137 Y C 0.573 176.485 175.900 0.021 0.000 1.217 137 Y CA 0.776 58.854 58.100 -0.037 0.000 1.506 137 Y CB 0.646 39.060 38.460 -0.076 0.000 1.268 137 Y HN 0.452 nan 8.280 nan 0.000 0.561 138 S N 3.711 118.938 115.700 -0.789 0.000 2.668 138 S HA 0.271 4.698 4.470 -0.071 0.000 0.277 138 S C 0.415 174.534 174.600 -0.801 0.000 1.170 138 S CA -0.200 57.648 58.200 -0.587 0.000 0.994 138 S CB 0.633 63.607 63.200 -0.377 0.000 1.051 138 S HN 0.885 nan 8.310 nan 0.000 0.484 139 S N 3.598 118.972 115.700 -0.543 0.000 2.402 139 S HA -0.124 4.304 4.470 -0.071 0.000 0.229 139 S C 2.119 176.586 174.600 -0.222 0.000 1.021 139 S CA 1.525 59.546 58.200 -0.299 0.000 0.974 139 S CB -0.774 62.412 63.200 -0.024 0.000 0.800 139 S HN 1.117 nan 8.310 nan 0.000 0.484 140 S N 1.573 117.153 115.700 -0.199 0.000 2.383 140 S HA -0.035 4.393 4.470 -0.071 0.000 0.227 140 S C 1.854 176.321 174.600 -0.222 0.000 1.026 140 S CA 1.011 59.113 58.200 -0.163 0.000 0.981 140 S CB -0.896 62.235 63.200 -0.116 0.000 0.818 140 S HN 0.363 nan 8.310 nan 0.000 0.472 141 V N 2.922 122.624 119.914 -0.353 0.000 2.358 141 V HA -0.129 3.949 4.120 -0.071 0.000 0.246 141 V C 2.564 178.486 176.094 -0.286 0.000 1.047 141 V CA 2.062 64.119 62.300 -0.404 0.000 1.035 141 V CB -1.155 30.225 31.823 -0.739 0.000 0.658 141 V HN 0.480 nan 8.190 nan 0.000 0.452 142 N N -0.033 118.491 118.700 -0.294 0.000 2.120 142 N HA -0.146 4.551 4.740 -0.071 0.000 0.188 142 N C 2.128 177.563 175.510 -0.125 0.000 1.024 142 N CA 1.736 54.671 53.050 -0.191 0.000 0.852 142 N CB -0.550 37.825 38.487 -0.188 0.000 1.003 142 N HN 0.411 nan 8.380 nan 0.000 0.424 143 S N 0.093 115.719 115.700 -0.124 0.000 2.382 143 S HA -0.023 4.404 4.470 -0.071 0.000 0.228 143 S C 1.927 176.479 174.600 -0.079 0.000 1.027 143 S CA 1.205 59.356 58.200 -0.082 0.000 0.991 143 S CB -0.274 62.882 63.200 -0.073 0.000 0.823 143 S HN 0.396 nan 8.310 nan 0.000 0.469 144 A N 1.229 123.989 122.820 -0.101 0.000 1.902 144 A HA 0.176 4.454 4.320 -0.071 0.000 0.217 144 A C 2.444 179.984 177.584 -0.075 0.000 1.181 144 A CA 1.853 53.838 52.037 -0.087 0.000 0.623 144 A CB -1.315 17.622 19.000 -0.105 0.000 0.818 144 A HN 0.739 nan 8.150 nan 0.000 0.443 145 A N -0.209 122.562 122.820 -0.082 0.000 1.930 145 A HA 0.201 4.479 4.320 -0.071 0.000 0.217 145 A C 2.488 180.046 177.584 -0.043 0.000 1.175 145 A CA 1.936 53.938 52.037 -0.058 0.000 0.627 145 A CB -0.956 18.008 19.000 -0.061 0.000 0.815 145 A HN 1.034 nan 8.150 nan 0.000 0.443 146 A N -0.132 122.661 122.820 -0.044 0.000 1.902 146 A HA -0.166 4.111 4.320 -0.071 0.000 0.217 146 A C 2.251 179.816 177.584 -0.031 0.000 1.181 146 A CA 1.506 53.525 52.037 -0.030 0.000 0.623 146 A CB -0.461 18.523 19.000 -0.027 0.000 0.818 146 A HN 0.548 nan 8.150 nan 0.000 0.443 147 R N -1.248 119.228 120.500 -0.039 0.000 2.081 147 R HA -0.109 4.188 4.340 -0.071 0.000 0.235 147 R C 2.128 178.403 176.300 -0.042 0.000 1.131 147 R CA 1.429 57.505 56.100 -0.039 0.000 0.960 147 R CB -0.596 29.677 30.300 -0.044 0.000 0.856 147 R HN 0.488 nan 8.270 nan 0.000 0.436 148 L N 1.380 122.575 121.223 -0.047 0.000 2.046 148 L HA -0.214 4.084 4.340 -0.071 0.000 0.208 148 L C 2.404 179.251 176.870 -0.039 0.000 1.077 148 L CA 1.864 56.672 54.840 -0.053 0.000 0.747 148 L CB -0.596 41.431 42.059 -0.054 0.000 0.896 148 L HN 0.068 nan 8.230 nan 0.000 0.432 149 Q N -0.741 119.044 119.800 -0.025 0.000 2.050 149 Q HA -0.220 4.078 4.340 -0.071 0.000 0.202 149 Q C 2.509 178.501 176.000 -0.013 0.000 0.980 149 Q CA 2.321 58.117 55.803 -0.012 0.000 0.840 149 Q CB -0.666 28.069 28.738 -0.005 0.000 0.898 149 Q HN 0.588 nan 8.270 nan 0.000 0.424 150 S N -0.666 115.024 115.700 -0.017 0.000 2.400 150 S HA -0.158 4.270 4.470 -0.071 0.000 0.232 150 S C 1.838 176.426 174.600 -0.020 0.000 1.025 150 S CA 1.524 59.714 58.200 -0.016 0.000 0.993 150 S CB -0.625 62.565 63.200 -0.018 0.000 0.808 150 S HN 0.637 nan 8.310 nan 0.000 0.478 151 S N -0.152 115.530 115.700 -0.030 0.000 2.547 151 S HA 0.268 4.696 4.470 -0.071 0.000 0.235 151 S C 1.427 176.010 174.600 -0.029 0.000 0.980 151 S CA 1.037 59.215 58.200 -0.037 0.000 0.941 151 S CB -0.549 62.617 63.200 -0.057 0.000 0.763 151 S HN 1.460 nan 8.310 nan 0.000 0.532 152 G N -0.448 108.341 108.800 -0.018 0.000 2.141 152 G HA2 -0.129 3.789 3.960 -0.071 0.000 0.164 152 G HA3 -0.129 3.789 3.960 -0.071 0.000 0.164 152 G C -0.248 174.654 174.900 0.002 0.000 1.009 152 G CA -0.215 44.881 45.100 -0.007 0.000 0.677 152 G HN 0.657 nan 8.290 nan 0.000 0.508 153 V N 2.139 122.052 119.914 -0.001 0.000 2.513 153 V HA 0.661 4.738 4.120 -0.071 0.000 0.299 153 V C 0.763 176.871 176.094 0.023 0.000 1.035 153 V CA -0.956 61.353 62.300 0.015 0.000 0.889 153 V CB 1.803 33.620 31.823 -0.010 0.000 0.988 153 V HN 0.398 nan 8.190 nan 0.000 0.440 154 M N 5.843 125.467 119.600 0.040 0.000 2.266 154 M HA 0.281 4.719 4.480 -0.071 0.000 0.340 154 M C -0.946 175.381 176.300 0.046 0.000 1.486 154 M CA 0.228 55.553 55.300 0.042 0.000 1.209 154 M CB 0.533 33.162 32.600 0.049 0.000 1.714 154 M HN 0.437 nan 8.290 nan 0.000 0.459 155 V N 5.701 125.635 119.914 0.034 0.000 2.383 155 V HA 0.610 4.688 4.120 -0.071 0.000 0.275 155 V C 0.294 176.409 176.094 0.036 0.000 1.036 155 V CA -0.755 61.564 62.300 0.032 0.000 0.889 155 V CB 0.882 32.714 31.823 0.015 0.000 0.985 155 V HN 0.900 nan 8.190 nan 0.000 0.459 156 A N 5.368 128.213 122.820 0.043 0.000 2.318 156 A HA 0.890 5.168 4.320 -0.071 0.000 0.317 156 A C -0.525 177.083 177.584 0.039 0.000 1.159 156 A CA -0.532 51.530 52.037 0.041 0.000 0.799 156 A CB 1.621 20.651 19.000 0.050 0.000 1.194 156 A HN 1.340 nan 8.150 nan 0.000 0.479 157 V N -0.234 119.698 119.914 0.030 0.000 2.962 157 V HA 0.930 5.008 4.120 -0.071 0.000 0.313 157 V C 0.216 176.327 176.094 0.027 0.000 1.099 157 V CA -0.520 61.799 62.300 0.031 0.000 0.971 157 V CB 1.256 33.092 31.823 0.021 0.000 1.028 157 V HN 1.742 nan 8.190 nan 0.000 0.430 158 A N 2.608 125.453 122.820 0.041 0.000 2.425 158 A HA 0.739 5.016 4.320 -0.071 0.000 0.249 158 A C 1.414 179.005 177.584 0.012 0.000 1.084 158 A CA 0.170 52.229 52.037 0.037 0.000 0.781 158 A CB 0.825 19.864 19.000 0.064 0.000 1.019 158 A HN 2.151 nan 8.150 nan 0.000 0.490 159 A N 1.898 124.706 122.820 -0.019 0.000 2.014 159 A HA 0.463 4.741 4.320 -0.071 0.000 0.218 159 A C 1.464 178.997 177.584 -0.084 0.000 1.163 159 A CA 1.519 53.526 52.037 -0.051 0.000 0.652 159 A CB -0.901 18.037 19.000 -0.103 0.000 0.808 159 A HN 2.843 nan 8.150 nan 0.000 0.449 160 G N -1.394 107.363 108.800 -0.071 0.000 2.619 160 G HA2 -0.031 3.886 3.960 -0.071 0.000 0.686 160 G HA3 -0.031 3.886 3.960 -0.071 0.000 0.686 160 G C -0.660 174.181 174.900 -0.097 0.000 1.256 160 G CA -0.201 44.801 45.100 -0.162 0.000 0.826 160 G HN 0.279 nan 8.290 nan 0.000 0.619 161 N N 0.823 119.469 118.700 -0.089 0.000 2.480 161 N HA 0.139 4.836 4.740 -0.071 0.000 0.281 161 N C 0.647 176.191 175.510 0.056 0.000 1.381 161 N CA -0.295 52.810 53.050 0.092 0.000 0.903 161 N CB 0.300 38.792 38.487 0.008 0.000 1.274 161 N HN 0.574 nan 8.380 nan 0.000 0.505 162 N N 0.873 119.531 118.700 -0.070 0.000 2.203 162 N HA -0.017 4.680 4.740 -0.071 0.000 0.207 162 N C -0.011 175.529 175.510 0.050 0.000 1.130 162 N CA -0.131 52.904 53.050 -0.026 0.000 0.861 162 N CB 0.309 38.728 38.487 -0.113 0.000 1.005 162 N HN 0.055 nan 8.380 nan 0.000 0.507 163 N N 1.086 119.838 118.700 0.087 0.000 2.714 163 N HA -0.228 4.470 4.740 -0.071 0.000 0.252 163 N C -1.043 174.594 175.510 0.213 0.000 1.014 163 N CA 0.720 53.883 53.050 0.188 0.000 0.735 163 N CB -1.006 37.596 38.487 0.191 0.000 0.924 163 N HN 0.513 nan 8.380 nan 0.000 0.540 164 A N -0.425 122.330 122.820 -0.109 0.000 2.564 164 A HA 0.505 4.782 4.320 -0.071 0.000 0.288 164 A C -1.033 176.063 177.584 -0.814 0.000 1.164 164 A CA -0.528 51.363 52.037 -0.244 0.000 0.712 164 A CB 1.040 20.079 19.000 0.067 0.000 1.303 164 A HN 0.262 nan 8.150 nan 0.000 0.418 165 D N 0.901 121.001 120.400 -0.500 0.000 2.383 165 D HA 0.362 4.960 4.640 -0.071 0.000 0.252 165 D C 1.254 177.533 176.300 -0.035 0.000 1.166 165 D CA 0.693 54.473 54.000 -0.366 0.000 0.879 165 D CB 1.546 42.312 40.800 -0.056 0.000 1.164 165 D HN 0.579 nan 8.370 nan 0.000 0.462 166 A N 5.187 127.975 122.820 -0.053 0.000 2.225 166 A HA -0.179 4.098 4.320 -0.071 0.000 0.215 166 A C 2.055 179.753 177.584 0.190 0.000 1.164 166 A CA 0.847 52.958 52.037 0.124 0.000 0.710 166 A CB -0.376 18.634 19.000 0.016 0.000 0.780 166 A HN 0.772 nan 8.150 nan 0.000 0.473 167 R N -0.026 120.538 120.500 0.108 0.000 2.200 167 R HA -0.127 4.170 4.340 -0.071 0.000 0.234 167 R C 0.501 176.847 176.300 0.077 0.000 1.127 167 R CA 1.870 58.020 56.100 0.082 0.000 0.989 167 R CB -0.725 29.589 30.300 0.025 0.000 0.869 167 R HN 0.595 nan 8.270 nan 0.000 0.459 168 N N -0.779 117.945 118.700 0.040 0.000 2.276 168 N HA 0.112 4.809 4.740 -0.071 0.000 0.212 168 N C -1.167 174.062 175.510 -0.468 0.000 1.127 168 N CA -0.183 52.752 53.050 -0.191 0.000 0.834 168 N CB 0.359 38.653 38.487 -0.321 0.000 1.014 168 N HN 0.138 nan 8.380 nan 0.000 0.491 169 Y N -0.699 119.685 120.300 0.139 0.000 2.545 169 Y HA 0.504 5.010 4.550 -0.073 0.000 0.348 169 Y C -0.216 175.729 175.900 0.075 0.000 1.002 169 Y CA -0.969 57.195 58.100 0.106 0.000 1.039 169 Y CB 2.017 40.512 38.460 0.058 0.000 1.271 169 Y HN -0.254 nan 8.280 nan 0.000 0.467 170 S N 2.623 118.416 115.700 0.155 0.000 2.541 170 S HA 0.345 4.772 4.470 -0.071 0.000 0.280 170 S C -2.440 172.150 174.600 -0.016 0.000 1.112 170 S CA -1.275 56.908 58.200 -0.029 0.000 0.925 170 S CB 2.210 65.245 63.200 -0.275 0.000 1.067 170 S HN 0.476 nan 8.310 nan 0.000 0.479 171 P HA 0.137 nan 4.420 nan 0.000 0.249 171 P C 0.989 178.285 177.300 -0.008 0.000 1.241 171 P CA 0.136 63.191 63.100 -0.075 0.000 0.781 171 P CB -0.135 31.519 31.700 -0.076 0.000 1.088 172 A N 1.845 124.691 122.820 0.043 0.000 1.927 172 A HA -0.222 4.056 4.320 -0.071 0.000 0.220 172 A C 2.304 179.924 177.584 0.060 0.000 1.185 172 A CA 2.564 54.634 52.037 0.055 0.000 0.639 172 A CB -1.505 17.550 19.000 0.091 0.000 0.820 172 A HN 0.426 nan 8.150 nan 0.000 0.451 173 S N -0.577 115.177 115.700 0.090 0.000 2.603 173 S HA 0.089 4.517 4.470 -0.071 0.000 0.220 173 S C 0.561 175.212 174.600 0.085 0.000 0.967 173 S CA 0.502 58.771 58.200 0.115 0.000 0.920 173 S CB -0.201 63.131 63.200 0.220 0.000 0.773 173 S HN 0.496 nan 8.310 nan 0.000 0.529 174 E N 3.239 123.460 120.200 0.035 0.000 2.328 174 E HA 0.225 4.532 4.350 -0.071 0.000 0.265 174 E C -1.847 174.767 176.600 0.024 0.000 1.057 174 E CA -2.404 54.007 56.400 0.017 0.000 0.916 174 E CB 0.843 30.531 29.700 -0.020 0.000 0.993 174 E HN 0.106 nan 8.360 nan 0.000 0.446 175 P HA -0.123 nan 4.420 nan 0.000 0.218 175 P C 0.841 178.154 177.300 0.021 0.000 1.149 175 P CA 1.306 64.424 63.100 0.028 0.000 0.817 175 P CB 0.129 31.847 31.700 0.030 0.000 0.785 176 S N -1.537 114.172 115.700 0.015 0.000 2.561 176 S HA 0.059 4.486 4.470 -0.071 0.000 0.225 176 S C 0.966 175.574 174.600 0.013 0.000 0.977 176 S CA 0.086 58.294 58.200 0.013 0.000 0.926 176 S CB -1.435 61.770 63.200 0.008 0.000 0.769 176 S HN 0.066 nan 8.310 nan 0.000 0.533 177 V N -1.751 118.169 119.914 0.011 0.000 3.463 177 V HA 0.586 4.663 4.120 -0.071 0.000 0.302 177 V C 0.325 176.430 176.094 0.018 0.000 1.097 177 V CA -1.372 60.936 62.300 0.013 0.000 1.003 177 V CB 0.765 32.591 31.823 0.006 0.000 1.229 177 V HN 0.278 nan 8.190 nan 0.000 0.444 178 c N 1.546 120.159 118.600 0.021 0.000 2.225 178 c HA 0.664 5.192 4.570 -0.071 0.000 0.323 178 c C 0.561 174.657 174.090 0.009 0.000 1.164 178 c CA 0.018 56.360 56.329 0.022 0.000 1.565 178 c CB -1.004 41.528 42.510 0.036 0.000 2.124 178 c HN 0.991 nan 8.230 nan 0.000 0.461 179 T N 5.170 119.720 114.554 -0.007 0.000 2.743 179 T HA 0.420 4.728 4.350 -0.071 0.000 0.293 179 T C -0.217 174.435 174.700 -0.080 0.000 0.945 179 T CA -0.188 61.895 62.100 -0.029 0.000 1.030 179 T CB 0.932 69.786 68.868 -0.023 0.000 0.912 179 T HN 0.484 nan 8.240 nan 0.000 0.483 180 V N 3.453 123.316 119.914 -0.085 0.000 2.357 180 V HA 0.647 4.725 4.120 -0.071 0.000 0.284 180 V C 0.859 176.829 176.094 -0.207 0.000 1.018 180 V CA -0.845 61.376 62.300 -0.131 0.000 0.841 180 V CB 1.442 33.246 31.823 -0.031 0.000 0.991 180 V HN 1.001 nan 8.190 nan 0.000 0.437 181 G N 3.042 111.533 108.800 -0.514 0.000 2.547 181 G HA2 0.700 4.618 3.960 -0.071 0.000 0.291 181 G HA3 0.700 4.618 3.960 -0.071 0.000 0.291 181 G C -0.380 174.450 174.900 -0.117 0.000 1.211 181 G CA -0.145 44.612 45.100 -0.572 0.000 0.950 181 G HN 1.073 nan 8.290 nan 0.000 0.504 182 A N -0.173 122.776 122.820 0.214 0.000 2.337 182 A HA 0.807 5.084 4.320 -0.071 0.000 0.329 182 A C 0.257 178.053 177.584 0.354 0.000 1.146 182 A CA -0.108 52.111 52.037 0.303 0.000 0.800 182 A CB 1.407 20.590 19.000 0.304 0.000 1.220 182 A HN 1.607 nan 8.150 nan 0.000 0.472 183 S N 0.801 116.676 115.700 0.292 0.000 2.677 183 S HA 0.798 5.225 4.470 -0.071 0.000 0.304 183 S C -0.775 173.984 174.600 0.266 0.000 1.108 183 S CA -0.428 57.885 58.200 0.188 0.000 0.944 183 S CB 1.610 64.907 63.200 0.161 0.000 1.127 183 S HN 0.864 nan 8.310 nan 0.000 0.511 184 D N -1.005 119.461 120.400 0.111 0.000 2.506 184 D HA 0.324 4.922 4.640 -0.071 0.000 0.254 184 D C 1.084 177.076 176.300 -0.514 0.000 1.089 184 D CA -1.091 52.885 54.000 -0.041 0.000 1.050 184 D CB 0.628 41.395 40.800 -0.054 0.000 1.221 184 D HN 0.679 nan 8.370 nan 0.000 0.589 185 R N -0.997 118.770 120.500 -1.222 0.000 2.280 185 R HA -0.054 4.243 4.340 -0.071 0.000 0.207 185 R C 0.290 176.020 176.300 -0.950 0.000 1.043 185 R CA 0.889 55.971 56.100 -1.697 0.000 1.006 185 R CB -0.590 28.536 30.300 -1.956 0.000 0.885 185 R HN 0.405 nan 8.270 nan 0.000 0.467 186 Y N 1.225 121.298 120.300 -0.378 0.000 2.571 186 Y HA 0.204 4.712 4.550 -0.071 0.000 0.275 186 Y C -0.275 175.532 175.900 -0.155 0.000 1.179 186 Y CA -0.562 57.410 58.100 -0.214 0.000 1.242 186 Y CB 0.394 38.748 38.460 -0.176 0.000 1.126 186 Y HN 0.082 nan 8.280 nan 0.000 0.524 187 D N 0.364 120.722 120.400 -0.070 0.000 2.870 187 D HA -0.210 4.387 4.640 -0.071 0.000 0.228 187 D C -0.157 176.105 176.300 -0.063 0.000 1.147 187 D CA 0.583 54.555 54.000 -0.046 0.000 0.757 187 D CB -0.897 39.880 40.800 -0.038 0.000 1.091 187 D HN 0.409 nan 8.370 nan 0.000 0.429 188 R N 0.269 120.736 120.500 -0.055 0.000 2.457 188 R HA 0.423 4.721 4.340 -0.071 0.000 0.284 188 R C 0.850 177.078 176.300 -0.121 0.000 1.024 188 R CA -0.835 55.213 56.100 -0.086 0.000 1.025 188 R CB 1.337 31.599 30.300 -0.063 0.000 1.063 188 R HN 0.051 nan 8.270 nan 0.000 0.493 189 R N 1.358 121.753 120.500 -0.175 0.000 2.537 189 R HA -0.019 4.278 4.340 -0.071 0.000 0.281 189 R C -0.550 175.667 176.300 -0.138 0.000 0.988 189 R CA 0.308 56.308 56.100 -0.167 0.000 1.077 189 R CB 0.465 30.677 30.300 -0.147 0.000 0.932 189 R HN 0.570 nan 8.270 nan 0.000 0.409 190 S N 2.222 117.814 115.700 -0.179 0.000 2.563 190 S HA -0.077 4.351 4.470 -0.071 0.000 0.284 190 S C 1.533 175.822 174.600 -0.519 0.000 1.331 190 S CA 0.010 57.943 58.200 -0.444 0.000 1.047 190 S CB 1.360 64.028 63.200 -0.886 0.000 0.859 190 S HN 0.838 nan 8.310 nan 0.000 0.514 191 S N 2.240 117.692 115.700 -0.413 0.000 2.383 191 S HA -0.202 4.226 4.470 -0.071 0.000 0.229 191 S C 1.427 175.968 174.600 -0.098 0.000 1.030 191 S CA 1.609 59.715 58.200 -0.157 0.000 1.002 191 S CB -0.752 62.446 63.200 -0.004 0.000 0.829 191 S HN 0.829 nan 8.310 nan 0.000 0.467 192 F N 1.598 121.600 119.950 0.086 0.000 2.743 192 F HA 0.505 4.990 4.527 -0.071 0.000 0.297 192 F C 0.980 176.829 175.800 0.081 0.000 1.131 192 F CA -0.577 57.468 58.000 0.074 0.000 1.426 192 F CB -0.958 38.074 39.000 0.053 0.000 1.116 192 F HN 0.119 nan 8.300 nan 0.000 0.583 193 S N 1.567 117.164 115.700 -0.172 0.000 2.549 193 S HA 0.103 4.531 4.470 -0.071 0.000 0.283 193 S C 0.253 174.938 174.600 0.143 0.000 1.320 193 S CA -0.456 57.787 58.200 0.071 0.000 1.058 193 S CB -0.284 62.964 63.200 0.081 0.000 0.882 193 S HN 0.510 nan 8.310 nan 0.000 0.498 194 N N 1.893 120.619 118.700 0.044 0.000 2.326 194 N HA 0.365 5.062 4.740 -0.071 0.000 0.239 194 N C -0.698 174.827 175.510 0.025 0.000 1.301 194 N CA 0.165 53.148 53.050 -0.112 0.000 0.909 194 N CB 0.316 38.656 38.487 -0.246 0.000 1.156 194 N HN 0.718 nan 8.380 nan 0.000 0.462 195 Y N -2.764 117.581 120.300 0.076 0.000 2.896 195 Y HA 0.808 5.316 4.550 -0.069 0.000 0.317 195 Y C -0.011 175.942 175.900 0.088 0.000 1.444 195 Y CA -0.887 57.282 58.100 0.114 0.000 1.084 195 Y CB 0.678 39.232 38.460 0.157 0.000 1.382 195 Y HN 0.725 nan 8.280 nan 0.000 0.471 196 G N -0.295 108.718 108.800 0.354 0.000 2.381 196 G HA2 0.205 4.123 3.960 -0.071 0.000 0.672 196 G HA3 0.205 4.123 3.960 -0.071 0.000 0.672 196 G C 0.261 175.244 174.900 0.140 0.000 1.324 196 G CA -0.136 45.100 45.100 0.226 0.000 0.975 196 G HN 1.555 nan 8.290 nan 0.000 0.593 197 S N -1.337 114.427 115.700 0.106 0.000 2.419 197 S HA -0.072 4.356 4.470 -0.071 0.000 0.233 197 S C 2.269 176.900 174.600 0.052 0.000 1.016 197 S CA 2.182 60.424 58.200 0.070 0.000 0.974 197 S CB 0.079 63.315 63.200 0.059 0.000 0.786 197 S HN 1.793 nan 8.310 nan 0.000 0.492 198 V N 0.685 120.628 119.914 0.049 0.000 3.041 198 V HA 0.246 4.323 4.120 -0.071 0.000 0.260 198 V C 0.551 176.654 176.094 0.015 0.000 1.105 198 V CA 0.296 62.617 62.300 0.035 0.000 1.125 198 V CB -0.665 31.184 31.823 0.043 0.000 0.730 198 V HN 0.386 nan 8.190 nan 0.000 0.479 199 L N 1.132 122.357 121.223 0.004 0.000 2.490 199 L HA 0.091 4.389 4.340 -0.071 0.000 0.274 199 L C 1.403 178.259 176.870 -0.022 0.000 1.201 199 L CA 1.036 55.844 54.840 -0.053 0.000 0.869 199 L CB 0.204 42.187 42.059 -0.126 0.000 1.123 199 L HN 0.256 nan 8.230 nan 0.000 0.484 200 D N 1.950 122.328 120.400 -0.037 0.000 2.338 200 D HA 0.191 4.788 4.640 -0.071 0.000 0.208 200 D C 0.107 176.419 176.300 0.019 0.000 0.997 200 D CA 0.767 54.769 54.000 0.003 0.000 0.880 200 D CB 1.027 41.835 40.800 0.013 0.000 0.980 200 D HN 0.271 nan 8.370 nan 0.000 0.509 201 I N -0.847 119.701 120.570 -0.037 0.000 2.897 201 I HA 0.273 4.400 4.170 -0.071 0.000 0.299 201 I C -1.983 174.060 176.117 -0.124 0.000 1.527 201 I CA -0.727 60.592 61.300 0.031 0.000 0.979 201 I CB 1.882 39.914 38.000 0.054 0.000 1.360 201 I HN -0.351 nan 8.210 nan 0.000 0.495 202 F N 3.079 123.058 119.950 0.048 0.000 2.507 202 F HA 0.876 5.362 4.527 -0.068 0.000 0.327 202 F C 0.774 176.594 175.800 0.034 0.000 1.068 202 F CA -0.144 57.883 58.000 0.045 0.000 0.965 202 F CB 2.175 41.199 39.000 0.040 0.000 1.192 202 F HN 0.498 nan 8.300 nan 0.000 0.476 203 G N 1.158 110.063 108.800 0.175 0.000 2.680 203 G HA2 0.627 4.544 3.960 -0.071 0.000 0.290 203 G HA3 0.627 4.544 3.960 -0.071 0.000 0.290 203 G C -3.251 171.636 174.900 -0.022 0.000 1.355 203 G CA -2.094 43.030 45.100 0.040 0.000 0.903 203 G HN 0.229 nan 8.290 nan 0.000 0.474 204 P HA 0.212 nan 4.420 nan 0.000 0.263 204 P C 0.603 177.807 177.300 -0.160 0.000 1.195 204 P CA 0.544 63.405 63.100 -0.399 0.000 0.762 204 P CB 1.281 32.210 31.700 -1.285 0.000 0.799 205 G N 1.711 110.629 108.800 0.197 0.000 3.040 205 G HA2 0.038 3.956 3.960 -0.071 0.000 0.214 205 G HA3 0.038 3.956 3.960 -0.071 0.000 0.214 205 G C -0.128 175.043 174.900 0.452 0.000 1.093 205 G CA 0.120 45.404 45.100 0.307 0.000 0.931 205 G HN 0.417 nan 8.290 nan 0.000 0.632 206 T N 2.306 117.176 114.554 0.527 0.000 2.767 206 T HA 0.442 4.750 4.350 -0.071 0.000 0.288 206 T C -0.707 174.303 174.700 0.517 0.000 0.963 206 T CA -0.085 62.308 62.100 0.488 0.000 1.019 206 T CB 1.333 70.410 68.868 0.348 0.000 0.923 206 T HN 0.183 nan 8.240 nan 0.000 0.468 207 D N 1.983 122.598 120.400 0.357 0.000 2.848 207 D HA -0.126 4.472 4.640 -0.071 0.000 0.245 207 D C -0.596 175.937 176.300 0.388 0.000 1.122 207 D CA 0.443 54.635 54.000 0.320 0.000 0.769 207 D CB -0.813 40.153 40.800 0.276 0.000 1.025 207 D HN 0.319 nan 8.370 nan 0.000 0.423 208 I N 1.260 121.986 120.570 0.260 0.000 2.312 208 I HA 0.229 4.357 4.170 -0.071 0.000 0.290 208 I C 0.703 176.927 176.117 0.178 0.000 1.008 208 I CA -0.922 60.484 61.300 0.175 0.000 1.226 208 I CB 1.059 39.183 38.000 0.206 0.000 1.371 208 I HN 0.076 nan 8.210 nan 0.000 0.468 209 L N 6.606 127.864 121.223 0.058 0.000 2.331 209 L HA 0.491 4.789 4.340 -0.071 0.000 0.278 209 L C 0.235 176.895 176.870 -0.350 0.000 1.106 209 L CA 1.045 55.843 54.840 -0.070 0.000 0.824 209 L CB 0.925 42.962 42.059 -0.036 0.000 1.142 209 L HN 0.736 nan 8.230 nan 0.000 0.443 210 S N 1.610 116.921 115.700 -0.648 0.000 2.727 210 S HA 0.618 5.045 4.470 -0.071 0.000 0.278 210 S C -0.767 173.360 174.600 -0.788 0.000 1.186 210 S CA -0.089 57.531 58.200 -0.967 0.000 0.836 210 S CB 0.849 63.330 63.200 -1.198 0.000 1.186 210 S HN 0.891 nan 8.310 nan 0.000 0.499 211 T N 0.534 114.741 114.554 -0.577 0.000 2.903 211 T HA 0.377 4.685 4.350 -0.071 0.000 0.314 211 T C -0.394 174.380 174.700 0.123 0.000 1.078 211 T CA -0.209 61.691 62.100 -0.334 0.000 1.114 211 T CB 0.329 68.821 68.868 -0.627 0.000 0.987 211 T HN 0.549 nan 8.240 nan 0.000 0.548 212 W N 2.223 123.525 121.300 0.003 0.000 3.047 212 W HA 0.488 5.107 4.660 -0.068 0.000 0.341 212 W C -0.441 176.183 176.519 0.176 0.000 1.225 212 W CA -1.660 55.748 57.345 0.105 0.000 1.150 212 W CB 1.609 31.119 29.460 0.083 0.000 1.470 212 W HN 0.935 nan 8.180 nan 0.000 0.578 213 I N 0.751 121.240 120.570 -0.135 0.000 3.060 213 I HA 0.478 4.606 4.170 -0.071 0.000 0.285 213 I C 1.150 177.345 176.117 0.130 0.000 1.190 213 I CA 1.061 62.342 61.300 -0.032 0.000 1.363 213 I CB 0.108 37.987 38.000 -0.201 0.000 1.396 213 I HN 0.758 nan 8.210 nan 0.000 0.607 214 G N 2.284 111.124 108.800 0.068 0.000 2.198 214 G HA2 -0.036 3.881 3.960 -0.071 0.000 0.260 214 G HA3 -0.036 3.881 3.960 -0.071 0.000 0.260 214 G C 0.969 175.865 174.900 -0.006 0.000 1.025 214 G CA 0.338 45.467 45.100 0.048 0.000 0.769 214 G HN 2.276 nan 8.290 nan 0.000 0.507 215 G N -1.815 106.925 108.800 -0.100 0.000 2.198 215 G HA2 0.020 3.937 3.960 -0.071 0.000 0.260 215 G HA3 0.020 3.937 3.960 -0.071 0.000 0.260 215 G C 0.548 175.328 174.900 -0.199 0.000 1.025 215 G CA 1.461 46.294 45.100 -0.446 0.000 0.769 215 G HN 1.940 nan 8.290 nan 0.000 0.507 216 S N -1.290 114.499 115.700 0.150 0.000 2.776 216 S HA 0.936 5.364 4.470 -0.071 0.000 0.306 216 S C 0.394 175.166 174.600 0.288 0.000 1.114 216 S CA 0.785 59.109 58.200 0.207 0.000 0.973 216 S CB 1.655 64.969 63.200 0.191 0.000 1.250 216 S HN 1.480 nan 8.310 nan 0.000 0.549 217 T N -0.575 114.055 114.554 0.127 0.000 2.900 217 T HA 0.808 5.116 4.350 -0.071 0.000 0.303 217 T C -1.058 173.598 174.700 -0.072 0.000 1.142 217 T CA -1.005 61.082 62.100 -0.023 0.000 1.007 217 T CB 1.585 70.335 68.868 -0.197 0.000 1.156 217 T HN 0.990 nan 8.240 nan 0.000 0.490 218 R N -0.196 120.237 120.500 -0.111 0.000 2.728 218 R HA 0.719 5.017 4.340 -0.071 0.000 0.274 218 R C -1.676 174.589 176.300 -0.058 0.000 1.030 218 R CA -1.027 54.964 56.100 -0.183 0.000 0.876 218 R CB 1.038 31.071 30.300 -0.446 0.000 1.259 218 R HN 0.527 nan 8.270 nan 0.000 0.468 219 S N 1.099 116.750 115.700 -0.081 0.000 2.437 219 S HA 0.654 5.082 4.470 -0.071 0.000 0.305 219 S C -0.031 174.512 174.600 -0.096 0.000 1.109 219 S CA -0.731 57.475 58.200 0.010 0.000 1.099 219 S CB 0.586 63.804 63.200 0.031 0.000 1.004 219 S HN 0.492 nan 8.310 nan 0.000 0.475 220 I N -0.754 119.749 120.570 -0.111 0.000 3.264 220 I HA 0.814 4.942 4.170 -0.071 0.000 0.315 220 I C -0.732 175.353 176.117 -0.053 0.000 1.154 220 I CA -0.875 60.315 61.300 -0.183 0.000 0.962 220 I CB 2.227 40.011 38.000 -0.359 0.000 1.265 220 I HN 0.376 nan 8.210 nan 0.000 0.463 221 S N 0.175 115.834 115.700 -0.068 0.000 2.548 221 S HA 0.983 5.410 4.470 -0.071 0.000 0.286 221 S C -0.342 174.131 174.600 -0.212 0.000 1.098 221 S CA -0.355 57.842 58.200 -0.006 0.000 0.930 221 S CB 1.782 65.024 63.200 0.069 0.000 1.070 221 S HN 1.320 nan 8.310 nan 0.000 0.480 222 G N 0.308 109.052 108.800 -0.095 0.000 2.340 222 G HA2 0.317 4.235 3.960 -0.071 0.000 0.300 222 G HA3 0.317 4.235 3.960 -0.071 0.000 0.300 222 G C 0.363 175.404 174.900 0.236 0.000 1.488 222 G CA -0.004 44.966 45.100 -0.216 0.000 0.878 222 G HN 0.722 nan 8.290 nan 0.000 0.618 223 T N -1.805 112.921 114.554 0.285 0.000 2.929 223 T HA -0.054 4.254 4.350 -0.071 0.000 0.271 223 T C 2.283 177.067 174.700 0.140 0.000 1.085 223 T CA 2.314 64.546 62.100 0.220 0.000 1.125 223 T CB -0.162 68.801 68.868 0.158 0.000 0.874 223 T HN 0.473 nan 8.240 nan 0.000 0.494 224 S N 1.205 116.977 115.700 0.120 0.000 2.419 224 S HA 0.020 4.448 4.470 -0.071 0.000 0.233 224 S C 1.736 176.383 174.600 0.079 0.000 1.016 224 S CA 1.275 59.541 58.200 0.110 0.000 0.974 224 S CB -0.383 62.920 63.200 0.172 0.000 0.786 224 S HN 0.393 nan 8.310 nan 0.000 0.492 225 M N 0.676 120.346 119.600 0.117 0.000 2.394 225 M HA 0.292 4.729 4.480 -0.071 0.000 0.266 225 M C 2.157 178.607 176.300 0.251 0.000 1.098 225 M CA 0.642 56.043 55.300 0.168 0.000 1.149 225 M CB -0.746 31.973 32.600 0.198 0.000 1.369 225 M HN 0.271 nan 8.290 nan 0.000 0.450 226 A N -0.587 122.361 122.820 0.214 0.000 1.897 226 A HA -0.109 4.169 4.320 -0.071 0.000 0.215 226 A C 2.255 179.942 177.584 0.172 0.000 1.181 226 A CA 2.074 54.225 52.037 0.190 0.000 0.620 226 A CB -1.206 17.875 19.000 0.136 0.000 0.821 226 A HN 0.428 nan 8.150 nan 0.000 0.443 227 T N 0.952 115.577 114.554 0.119 0.000 2.635 227 T HA -0.110 4.198 4.350 -0.071 0.000 0.267 227 T C -0.279 174.466 174.700 0.075 0.000 1.040 227 T CA 1.898 64.048 62.100 0.083 0.000 1.156 227 T CB -1.139 67.772 68.868 0.071 0.000 0.863 227 T HN 0.507 nan 8.240 nan 0.000 0.430 228 P HA -0.040 nan 4.420 nan 0.000 0.223 228 P C 0.734 178.002 177.300 -0.053 0.000 1.151 228 P CA 1.226 64.318 63.100 -0.013 0.000 0.787 228 P CB -0.141 31.524 31.700 -0.059 0.000 0.788 229 H N -0.333 118.710 119.070 -0.045 0.000 2.353 229 H HA -0.077 4.436 4.556 -0.071 0.000 0.300 229 H C 2.026 177.334 175.328 -0.033 0.000 1.090 229 H CA 1.477 57.480 56.048 -0.076 0.000 1.327 229 H CB -0.888 28.814 29.762 -0.101 0.000 1.383 229 H HN -0.114 nan 8.280 nan 0.000 0.508 230 V N 0.422 120.414 119.914 0.130 0.000 2.379 230 V HA -0.215 3.863 4.120 -0.071 0.000 0.245 230 V C 2.528 178.668 176.094 0.077 0.000 1.044 230 V CA 1.468 63.826 62.300 0.097 0.000 1.036 230 V CB -0.903 30.970 31.823 0.084 0.000 0.664 230 V HN 0.574 nan 8.190 nan 0.000 0.453 231 A N 0.679 123.534 122.820 0.058 0.000 1.877 231 A HA -0.104 4.174 4.320 -0.071 0.000 0.216 231 A C 2.420 180.028 177.584 0.041 0.000 1.186 231 A CA 2.000 54.067 52.037 0.049 0.000 0.620 231 A CB -1.234 17.790 19.000 0.040 0.000 0.822 231 A HN 0.518 nan 8.150 nan 0.000 0.443 232 G N -0.367 108.440 108.800 0.012 0.000 2.422 232 G HA2 -0.117 3.800 3.960 -0.071 0.000 0.218 232 G HA3 -0.117 3.800 3.960 -0.071 0.000 0.218 232 G C 1.475 176.410 174.900 0.058 0.000 1.146 232 G CA 1.160 46.262 45.100 0.003 0.000 0.769 232 G HN 0.479 nan 8.290 nan 0.000 0.547 233 L N 1.447 122.709 121.223 0.065 0.000 2.046 233 L HA 0.132 4.429 4.340 -0.071 0.000 0.208 233 L C 3.048 180.030 176.870 0.187 0.000 1.077 233 L CA 2.118 57.030 54.840 0.121 0.000 0.747 233 L CB -0.794 41.331 42.059 0.109 0.000 0.896 233 L HN 0.233 nan 8.230 nan 0.000 0.432 234 A N -0.344 122.556 122.820 0.133 0.000 1.883 234 A HA -0.174 4.104 4.320 -0.071 0.000 0.217 234 A C 2.483 180.122 177.584 0.092 0.000 1.186 234 A CA 2.196 54.300 52.037 0.111 0.000 0.624 234 A CB -1.330 17.721 19.000 0.085 0.000 0.822 234 A HN 0.596 nan 8.150 nan 0.000 0.444 235 A N -1.423 121.449 122.820 0.086 0.000 1.883 235 A HA -0.169 4.109 4.320 -0.071 0.000 0.217 235 A C 2.168 179.798 177.584 0.077 0.000 1.186 235 A CA 1.829 53.901 52.037 0.059 0.000 0.624 235 A CB -0.963 18.060 19.000 0.039 0.000 0.822 235 A HN 0.840 nan 8.150 nan 0.000 0.444 236 Y N 0.487 120.783 120.300 -0.007 0.000 2.128 236 Y HA -0.201 4.306 4.550 -0.072 0.000 0.284 236 Y C 1.921 177.816 175.900 -0.009 0.000 1.154 236 Y CA 2.117 60.214 58.100 -0.004 0.000 1.149 236 Y CB -0.281 38.190 38.460 0.018 0.000 0.976 236 Y HN 0.216 nan 8.280 nan 0.000 0.505 237 L N -0.654 120.607 121.223 0.064 0.000 2.156 237 L HA -0.200 4.097 4.340 -0.071 0.000 0.208 237 L C 2.461 179.236 176.870 -0.160 0.000 1.095 237 L CA 1.241 56.034 54.840 -0.078 0.000 0.770 237 L CB -0.435 41.645 42.059 0.035 0.000 0.914 237 L HN 0.334 nan 8.230 nan 0.000 0.439 238 M N -0.952 118.591 119.600 -0.096 0.000 2.132 238 M HA -0.169 4.269 4.480 -0.071 0.000 0.263 238 M C 2.295 178.531 176.300 -0.106 0.000 1.065 238 M CA 1.820 57.063 55.300 -0.094 0.000 1.122 238 M CB -0.555 32.019 32.600 -0.043 0.000 1.365 238 M HN 0.127 nan 8.290 nan 0.000 0.411 239 T N 1.055 115.541 114.554 -0.113 0.000 2.788 239 T HA -0.092 4.215 4.350 -0.071 0.000 0.268 239 T C 1.671 176.276 174.700 -0.160 0.000 1.044 239 T CA 1.098 63.125 62.100 -0.122 0.000 1.139 239 T CB -0.305 68.491 68.868 -0.120 0.000 0.867 239 T HN 0.321 nan 8.240 nan 0.000 0.454 240 L N 0.273 121.355 121.223 -0.235 0.000 2.465 240 L HA 0.128 4.426 4.340 -0.071 0.000 0.224 240 L C 1.996 178.778 176.870 -0.148 0.000 1.145 240 L CA 0.609 55.319 54.840 -0.216 0.000 0.834 240 L CB -0.536 41.349 42.059 -0.290 0.000 0.944 240 L HN 0.518 nan 8.230 nan 0.000 0.451 241 G N -0.115 108.600 108.800 -0.141 0.000 2.143 241 G HA2 -0.317 3.601 3.960 -0.071 0.000 0.249 241 G HA3 -0.317 3.601 3.960 -0.071 0.000 0.249 241 G C 0.954 175.766 174.900 -0.145 0.000 0.981 241 G CA 0.532 45.562 45.100 -0.116 0.000 0.665 241 G HN 0.380 nan 8.290 nan 0.000 0.528 242 K N -0.782 119.487 120.400 -0.218 0.000 2.296 242 K HA 0.223 4.501 4.320 -0.071 0.000 0.200 242 K C 1.197 177.494 176.600 -0.506 0.000 1.048 242 K CA 1.263 57.353 56.287 -0.328 0.000 0.966 242 K CB 0.263 32.535 32.500 -0.381 0.000 0.754 242 K HN 0.374 nan 8.250 nan 0.000 0.466 243 T N -0.680 113.636 114.554 -0.397 0.000 2.665 243 T HA 0.228 4.536 4.350 -0.071 0.000 0.303 243 T C -1.479 173.128 174.700 -0.154 0.000 1.334 243 T CA -0.703 61.206 62.100 -0.318 0.000 1.011 243 T CB 1.693 70.274 68.868 -0.477 0.000 1.573 243 T HN 0.188 nan 8.240 nan 0.000 0.492 244 T N -0.985 113.520 114.554 -0.082 0.000 2.864 244 T HA 0.755 5.062 4.350 -0.071 0.000 0.289 244 T C 1.499 176.192 174.700 -0.012 0.000 1.082 244 T CA 0.003 62.078 62.100 -0.040 0.000 1.009 244 T CB 1.088 69.942 68.868 -0.024 0.000 1.234 244 T HN 0.815 nan 8.240 nan 0.000 0.526 245 A N 0.563 123.383 122.820 0.000 0.000 1.940 245 A HA 0.212 4.489 4.320 -0.071 0.000 0.219 245 A C 2.518 180.114 177.584 0.020 0.000 1.176 245 A CA 2.056 54.102 52.037 0.016 0.000 0.631 245 A CB -1.517 17.494 19.000 0.019 0.000 0.814 245 A HN 1.334 nan 8.150 nan 0.000 0.446 246 A N -1.123 121.706 122.820 0.015 0.000 1.969 246 A HA 0.049 4.327 4.320 -0.071 0.000 0.218 246 A C 2.132 179.735 177.584 0.032 0.000 1.169 246 A CA 1.876 53.925 52.037 0.020 0.000 0.635 246 A CB -0.323 18.686 19.000 0.014 0.000 0.810 246 A HN 0.450 nan 8.150 nan 0.000 0.445 247 S N -1.199 114.522 115.700 0.036 0.000 2.559 247 S HA 0.409 4.836 4.470 -0.071 0.000 0.226 247 S C 1.812 176.469 174.600 0.095 0.000 1.000 247 S CA 0.310 58.546 58.200 0.060 0.000 0.948 247 S CB 0.440 63.673 63.200 0.055 0.000 0.870 247 S HN 0.696 nan 8.310 nan 0.000 0.497 248 A N 0.651 123.516 122.820 0.076 0.000 1.898 248 A HA -0.144 4.134 4.320 -0.071 0.000 0.216 248 A C 2.281 179.958 177.584 0.156 0.000 1.181 248 A CA 1.425 53.527 52.037 0.110 0.000 0.620 248 A CB -1.267 17.774 19.000 0.068 0.000 0.819 248 A HN 0.599 nan 8.150 nan 0.000 0.442 249 c N -0.624 118.042 118.600 0.110 0.000 2.413 249 c HA -0.104 4.423 4.570 -0.071 0.000 0.276 249 c C 2.812 176.968 174.090 0.109 0.000 1.236 249 c CA 1.556 57.944 56.329 0.100 0.000 1.735 249 c CB -1.230 41.321 42.510 0.068 0.000 2.031 249 c HN 0.685 nan 8.230 nan 0.000 0.474 250 R N -1.485 119.079 120.500 0.107 0.000 2.081 250 R HA -0.171 4.126 4.340 -0.071 0.000 0.235 250 R C 2.295 178.667 176.300 0.120 0.000 1.131 250 R CA 2.161 58.319 56.100 0.097 0.000 0.960 250 R CB -0.782 29.570 30.300 0.087 0.000 0.856 250 R HN 0.762 nan 8.270 nan 0.000 0.436 251 Y N 0.957 121.285 120.300 0.047 0.000 2.145 251 Y HA -0.195 4.312 4.550 -0.071 0.000 0.286 251 Y C 1.925 177.865 175.900 0.067 0.000 1.145 251 Y CA 1.876 60.007 58.100 0.052 0.000 1.148 251 Y CB -0.157 38.332 38.460 0.048 0.000 0.981 251 Y HN 0.026 nan 8.280 nan 0.000 0.507 252 I N 0.029 120.719 120.570 0.200 0.000 2.208 252 I HA -0.357 3.770 4.170 -0.071 0.000 0.245 252 I C 2.654 178.801 176.117 0.050 0.000 1.097 252 I CA 1.269 62.646 61.300 0.128 0.000 1.363 252 I CB -0.696 37.405 38.000 0.169 0.000 1.051 252 I HN 0.363 nan 8.210 nan 0.000 0.413 253 A N 0.384 123.234 122.820 0.051 0.000 1.902 253 A HA -0.235 4.043 4.320 -0.071 0.000 0.217 253 A C 1.940 179.523 177.584 -0.003 0.000 1.181 253 A CA 1.996 54.057 52.037 0.039 0.000 0.623 253 A CB -0.584 18.443 19.000 0.045 0.000 0.818 253 A HN 0.331 nan 8.150 nan 0.000 0.443 254 D N -0.349 120.019 120.400 -0.053 0.000 2.149 254 D HA -0.114 4.484 4.640 -0.071 0.000 0.198 254 D C 1.960 178.193 176.300 -0.113 0.000 0.990 254 D CA 2.068 56.013 54.000 -0.092 0.000 0.839 254 D CB -0.394 40.316 40.800 -0.150 0.000 0.948 254 D HN 0.628 nan 8.370 nan 0.000 0.460 255 T N -2.531 111.921 114.554 -0.171 0.000 3.069 255 T HA 0.539 4.847 4.350 -0.071 0.000 0.252 255 T C 0.738 175.493 174.700 0.092 0.000 1.053 255 T CA -0.174 61.860 62.100 -0.110 0.000 0.964 255 T CB 0.239 68.925 68.868 -0.303 0.000 1.005 255 T HN 0.086 nan 8.240 nan 0.000 0.532 256 A N 1.787 124.659 122.820 0.087 0.000 2.386 256 A HA 0.410 4.688 4.320 -0.071 0.000 0.246 256 A C 0.202 177.861 177.584 0.125 0.000 1.089 256 A CA -0.581 51.547 52.037 0.151 0.000 0.790 256 A CB -0.298 18.767 19.000 0.108 0.000 1.042 256 A HN 0.610 nan 8.150 nan 0.000 0.497 257 N N 0.532 119.278 118.700 0.076 0.000 2.468 257 N HA 0.249 4.946 4.740 -0.071 0.000 0.265 257 N C -0.272 175.232 175.510 -0.009 0.000 1.199 257 N CA 0.345 53.367 53.050 -0.047 0.000 0.928 257 N CB 0.500 38.908 38.487 -0.132 0.000 1.059 257 N HN 0.587 nan 8.380 nan 0.000 0.467 258 K N 1.670 122.058 120.400 -0.020 0.000 2.206 258 K HA 0.354 4.632 4.320 -0.071 0.000 0.264 258 K C 0.496 177.079 176.600 -0.028 0.000 0.967 258 K CA -0.435 55.846 56.287 -0.011 0.000 0.844 258 K CB 1.013 33.511 32.500 -0.003 0.000 1.099 258 K HN 0.661 nan 8.250 nan 0.000 0.441 259 G N 3.429 112.210 108.800 -0.032 0.000 2.148 259 G HA2 -0.218 3.700 3.960 -0.071 0.000 0.254 259 G HA3 -0.218 3.700 3.960 -0.071 0.000 0.254 259 G C 0.192 175.060 174.900 -0.053 0.000 0.981 259 G CA 0.470 45.545 45.100 -0.041 0.000 0.670 259 G HN 0.801 nan 8.290 nan 0.000 0.528 260 D N -0.237 120.126 120.400 -0.061 0.000 2.289 260 D HA 0.148 4.745 4.640 -0.071 0.000 0.207 260 D C 1.627 177.879 176.300 -0.080 0.000 0.966 260 D CA 0.419 54.381 54.000 -0.062 0.000 0.868 260 D CB 0.148 40.913 40.800 -0.059 0.000 0.943 260 D HN 0.527 nan 8.370 nan 0.000 0.514 261 L N 1.002 122.155 121.223 -0.118 0.000 2.312 261 L HA 0.265 4.562 4.340 -0.071 0.000 0.281 261 L C 0.753 177.533 176.870 -0.150 0.000 1.070 261 L CA -0.561 54.177 54.840 -0.171 0.000 0.805 261 L CB 1.473 43.341 42.059 -0.320 0.000 1.174 261 L HN -0.117 nan 8.230 nan 0.000 0.434 262 S N 1.121 116.741 115.700 -0.135 0.000 2.687 262 S HA 0.338 4.765 4.470 -0.071 0.000 0.283 262 S C 0.390 174.912 174.600 -0.131 0.000 1.170 262 S CA -0.612 57.522 58.200 -0.110 0.000 1.008 262 S CB 1.428 64.580 63.200 -0.079 0.000 1.026 262 S HN 0.747 nan 8.310 nan 0.000 0.541 263 N N -0.389 118.249 118.700 -0.104 0.000 2.735 263 N HA -0.125 4.572 4.740 -0.071 0.000 0.248 263 N C -0.959 174.475 175.510 -0.128 0.000 1.083 263 N CA 0.431 53.419 53.050 -0.104 0.000 0.703 263 N CB -1.485 36.945 38.487 -0.095 0.000 1.005 263 N HN 0.657 nan 8.380 nan 0.000 0.550 264 I N 1.239 121.730 120.570 -0.130 0.000 2.337 264 I HA 0.269 4.396 4.170 -0.071 0.000 0.291 264 I C -1.668 174.403 176.117 -0.076 0.000 1.046 264 I CA -1.753 59.475 61.300 -0.119 0.000 1.324 264 I CB 0.454 38.365 38.000 -0.147 0.000 1.409 264 I HN 0.013 nan 8.210 nan 0.000 0.494 265 P HA 0.067 nan 4.420 nan 0.000 0.271 265 P C -0.152 177.170 177.300 0.038 0.000 1.220 265 P CA -0.296 62.755 63.100 -0.082 0.000 0.768 265 P CB 0.271 31.810 31.700 -0.268 0.000 0.848 266 F N 2.788 122.715 119.950 -0.040 0.000 2.604 266 F HA 0.149 4.634 4.527 -0.070 0.000 0.390 266 F C 1.645 177.460 175.800 0.024 0.000 1.053 266 F CA 2.341 60.337 58.000 -0.006 0.000 1.256 266 F CB -0.098 38.897 39.000 -0.009 0.000 0.996 266 F HN 0.711 nan 8.300 nan 0.000 0.564 267 G N 2.808 111.326 108.800 -0.469 0.000 2.234 267 G HA2 -0.247 3.671 3.960 -0.071 0.000 0.235 267 G HA3 -0.247 3.671 3.960 -0.071 0.000 0.235 267 G C 0.332 175.196 174.900 -0.060 0.000 0.997 267 G CA 0.065 45.035 45.100 -0.217 0.000 0.623 267 G HN 0.843 nan 8.290 nan 0.000 0.514 268 T N 2.104 116.659 114.554 0.001 0.000 2.856 268 T HA 0.533 4.841 4.350 -0.071 0.000 0.292 268 T C 0.927 175.673 174.700 0.076 0.000 0.980 268 T CA 0.173 62.337 62.100 0.106 0.000 1.091 268 T CB 1.896 70.894 68.868 0.217 0.000 0.936 268 T HN 1.380 nan 8.240 nan 0.000 0.503 269 V N 2.303 122.293 119.914 0.127 0.000 2.788 269 V HA 0.174 4.252 4.120 -0.071 0.000 0.307 269 V C 0.453 176.643 176.094 0.160 0.000 1.069 269 V CA -0.432 61.938 62.300 0.117 0.000 1.173 269 V CB 0.047 31.950 31.823 0.132 0.000 0.925 269 V HN 0.953 nan 8.190 nan 0.000 0.492 270 N N 3.878 122.609 118.700 0.052 0.000 3.091 270 N HA 0.565 5.262 4.740 -0.071 0.000 0.255 270 N C -1.124 174.403 175.510 0.028 0.000 1.204 270 N CA -0.467 52.576 53.050 -0.011 0.000 0.990 270 N CB 0.146 38.596 38.487 -0.061 0.000 1.260 270 N HN 0.776 nan 8.380 nan 0.000 0.502 271 L N 2.467 123.764 121.223 0.123 0.000 2.438 271 L HA 0.519 4.817 4.340 -0.071 0.000 0.270 271 L C -1.322 175.667 176.870 0.200 0.000 0.972 271 L CA -0.974 53.947 54.840 0.134 0.000 0.831 271 L CB 2.012 44.152 42.059 0.135 0.000 1.273 271 L HN 0.245 nan 8.230 nan 0.000 0.405 272 L N 3.194 124.498 121.223 0.136 0.000 2.356 272 L HA 0.778 5.076 4.340 -0.071 0.000 0.277 272 L C 0.210 177.175 176.870 0.157 0.000 0.996 272 L CA -0.170 54.762 54.840 0.153 0.000 0.822 272 L CB 1.725 43.836 42.059 0.087 0.000 1.256 272 L HN 0.689 nan 8.230 nan 0.000 0.413 273 A N 4.204 127.121 122.820 0.162 0.000 2.567 273 A HA 0.297 4.575 4.320 -0.071 0.000 0.240 273 A C -1.198 176.530 177.584 0.239 0.000 1.053 273 A CA 0.582 52.721 52.037 0.170 0.000 0.755 273 A CB -0.386 18.691 19.000 0.128 0.000 0.978 273 A HN 0.788 nan 8.150 nan 0.000 0.507 274 Y N 2.727 123.081 120.300 0.090 0.000 2.441 274 Y HA 0.372 4.880 4.550 -0.071 0.000 0.334 274 Y C 0.373 176.359 175.900 0.142 0.000 1.061 274 Y CA -1.535 56.627 58.100 0.104 0.000 1.032 274 Y CB 1.316 39.826 38.460 0.084 0.000 1.266 274 Y HN 0.716 nan 8.280 nan 0.000 0.441 275 N N 2.875 121.434 118.700 -0.234 0.000 2.422 275 N HA -0.053 4.645 4.740 -0.071 0.000 0.181 275 N C -0.424 174.903 175.510 -0.304 0.000 1.080 275 N CA 1.038 54.003 53.050 -0.141 0.000 0.893 275 N CB -0.272 38.195 38.487 -0.033 0.000 0.973 275 N HN 0.748 nan 8.380 nan 0.000 0.456 276 N N -0.402 117.655 118.700 -1.071 0.000 2.710 276 N HA -0.281 4.417 4.740 -0.071 0.000 0.249 276 N C -1.222 174.227 175.510 -0.103 0.000 1.059 276 N CA 0.454 53.115 53.050 -0.648 0.000 0.720 276 N CB -1.676 36.671 38.487 -0.233 0.000 0.983 276 N HN 0.609 nan 8.380 nan 0.000 0.544 277 Y N 1.295 121.517 120.300 -0.131 0.000 2.402 277 Y HA 0.063 4.571 4.550 -0.070 0.000 0.333 277 Y C 0.344 176.245 175.900 0.001 0.000 1.076 277 Y CA -0.035 58.077 58.100 0.019 0.000 1.299 277 Y CB 0.606 39.121 38.460 0.092 0.000 1.197 277 Y HN 0.026 nan 8.280 nan 0.000 0.517 278 Q N 6.332 125.804 119.800 -0.548 0.000 2.394 278 Q HA 0.399 4.697 4.340 -0.071 0.000 0.261 278 Q C -0.094 175.466 176.000 -0.733 0.000 1.023 278 Q CA -0.558 54.950 55.803 -0.492 0.000 0.720 278 Q CB 1.540 30.157 28.738 -0.201 0.000 1.241 278 Q HN 0.890 nan 8.270 nan 0.000 0.483 279 A N 0.000 122.323 122.820 -0.828 0.000 2.254 279 A HA 0.000 4.278 4.320 -0.071 0.000 0.244 279 A CA 0.000 51.729 52.037 -0.513 0.000 0.836 279 A CB 0.000 18.838 19.000 -0.269 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486