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 3ffc_1_F DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFDT AMSRPGRGEP RFISVGYVDD TQFVRFDSDA ASPREEPRAP DATA SEQUENCE WIEQEGPEYW DRNTQIFKTN TQTDRESLRN LRGYYNQSEA GSHTLQSMYG DATA SEQUENCE cDVGPDGRLL RGHNQYAYDG KDYIALNEDL RSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGTcVEWLRR YLENGKDTLE RADPPKTHVT HHPISDHEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.819 174.900 -0.134 0.000 0.946 1 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 2 S N 0.085 115.644 115.700 -0.236 0.000 2.646 2 S HA 0.816 5.286 4.470 -0.000 0.000 0.276 2 S C -0.490 173.836 174.600 -0.458 0.000 1.222 2 S CA -0.388 57.707 58.200 -0.175 0.000 1.014 2 S CB 1.369 64.530 63.200 -0.064 0.000 0.991 2 S HN 0.746 nan 8.310 nan 0.000 0.533 3 H N -0.270 118.817 119.070 0.028 0.000 2.960 3 H HA 0.656 5.212 4.556 -0.000 0.000 0.338 3 H C -0.886 174.481 175.328 0.065 0.000 1.261 3 H CA -0.760 55.315 56.048 0.045 0.000 1.136 3 H CB 1.905 31.695 29.762 0.047 0.000 1.875 3 H HN 0.874 nan 8.280 nan 0.000 0.550 4 S N 0.652 116.489 115.700 0.228 0.000 2.548 4 S HA 0.585 5.055 4.470 -0.000 0.000 0.286 4 S C -0.585 174.148 174.600 0.220 0.000 1.098 4 S CA -0.934 57.376 58.200 0.183 0.000 0.930 4 S CB 2.561 65.830 63.200 0.115 0.000 1.070 4 S HN 0.610 nan 8.310 nan 0.000 0.480 5 M N 2.350 122.082 119.600 0.221 0.000 2.311 5 M HA 0.742 5.222 4.480 -0.000 0.000 0.325 5 M C -1.133 175.286 176.300 0.199 0.000 1.061 5 M CA -0.394 55.065 55.300 0.265 0.000 0.957 5 M CB 1.570 34.363 32.600 0.321 0.000 1.646 5 M HN 0.849 nan 8.290 nan 0.000 0.434 6 R N 2.875 123.458 120.500 0.137 0.000 2.673 6 R HA 0.550 4.890 4.340 -0.000 0.000 0.281 6 R C -2.355 173.804 176.300 -0.235 0.000 0.991 6 R CA -0.330 55.725 56.100 -0.076 0.000 0.896 6 R CB 1.582 31.771 30.300 -0.185 0.000 1.201 6 R HN 0.716 nan 8.270 nan 0.000 0.457 7 Y N 2.993 123.012 120.300 -0.468 0.000 2.377 7 Y HA 0.506 5.056 4.550 -0.000 0.000 0.339 7 Y C -0.653 174.916 175.900 -0.551 0.000 1.011 7 Y CA -0.377 57.442 58.100 -0.470 0.000 1.093 7 Y CB 1.481 39.401 38.460 -0.900 0.000 1.201 7 Y HN 0.418 nan 8.280 nan 0.000 0.455 8 F N 2.574 122.594 119.950 0.117 0.000 2.427 8 F HA 0.404 4.931 4.527 -0.000 0.000 0.348 8 F C -0.572 175.333 175.800 0.175 0.000 1.125 8 F CA -0.896 57.183 58.000 0.132 0.000 0.989 8 F CB 1.206 40.301 39.000 0.158 0.000 1.165 8 F HN 0.388 nan 8.300 nan 0.000 0.442 9 D N 1.281 121.871 120.400 0.317 0.000 2.457 9 D HA 0.601 5.240 4.640 -0.000 0.000 0.240 9 D C -0.647 175.822 176.300 0.283 0.000 1.041 9 D CA -0.416 53.772 54.000 0.314 0.000 0.861 9 D CB 2.371 43.361 40.800 0.315 0.000 1.394 9 D HN 0.327 nan 8.370 nan 0.000 0.473 10 T N 0.324 115.053 114.554 0.293 0.000 2.952 10 T HA 0.759 5.109 4.350 -0.000 0.000 0.305 10 T C -1.307 173.558 174.700 0.275 0.000 1.064 10 T CA -0.637 61.610 62.100 0.245 0.000 1.008 10 T CB 1.728 70.710 68.868 0.190 0.000 1.078 10 T HN 0.383 nan 8.240 nan 0.000 0.459 11 A N 3.617 126.580 122.820 0.238 0.000 2.385 11 A HA 0.802 5.122 4.320 -0.000 0.000 0.290 11 A C -0.729 176.897 177.584 0.071 0.000 1.094 11 A CA -0.654 51.504 52.037 0.201 0.000 0.729 11 A CB 1.165 20.423 19.000 0.430 0.000 1.194 11 A HN 0.819 nan 8.150 nan 0.000 0.442 12 M N 3.765 123.318 119.600 -0.078 0.000 2.134 12 M HA 0.433 4.913 4.480 -0.000 0.000 0.310 12 M C 0.084 176.316 176.300 -0.113 0.000 0.966 12 M CA -0.363 54.905 55.300 -0.054 0.000 0.922 12 M CB 1.519 34.089 32.600 -0.051 0.000 1.537 12 M HN 0.859 nan 8.290 nan 0.000 0.424 13 S N 5.208 120.889 115.700 -0.033 0.000 2.593 13 S HA 0.455 4.925 4.470 -0.000 0.000 0.269 13 S C -0.035 174.531 174.600 -0.056 0.000 1.334 13 S CA -0.447 57.731 58.200 -0.037 0.000 1.015 13 S CB 0.957 64.186 63.200 0.049 0.000 0.912 13 S HN 0.891 nan 8.310 nan 0.000 0.541 14 R N 0.724 121.191 120.500 -0.054 0.000 2.638 14 R HA 0.276 4.616 4.340 -0.000 0.000 0.269 14 R C -3.035 173.245 176.300 -0.033 0.000 1.393 14 R CA -1.398 54.670 56.100 -0.054 0.000 1.531 14 R CB 0.902 31.163 30.300 -0.065 0.000 1.327 14 R HN 0.473 nan 8.270 nan 0.000 0.709 15 P HA -0.011 nan 4.420 nan 0.000 0.264 15 P C 0.864 178.157 177.300 -0.012 0.000 1.193 15 P CA 1.101 64.197 63.100 -0.006 0.000 0.763 15 P CB 0.762 32.466 31.700 0.006 0.000 0.810 16 G N 2.790 111.586 108.800 -0.007 0.000 2.168 16 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.263 16 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.263 16 G C 1.058 175.951 174.900 -0.011 0.000 0.977 16 G CA 0.286 45.382 45.100 -0.008 0.000 0.659 16 G HN 0.557 nan 8.290 nan 0.000 0.533 17 R N -0.877 119.613 120.500 -0.016 0.000 2.276 17 R HA 0.476 4.816 4.340 -0.000 0.000 0.195 17 R C 1.378 177.668 176.300 -0.016 0.000 0.908 17 R CA 0.977 57.066 56.100 -0.018 0.000 1.083 17 R CB 0.799 31.084 30.300 -0.025 0.000 1.182 17 R HN 0.809 nan 8.270 nan 0.000 0.608 18 G N -0.034 108.754 108.800 -0.019 0.000 2.393 18 G HA2 0.090 4.050 3.960 -0.000 0.000 0.264 18 G HA3 0.090 4.050 3.960 -0.000 0.000 0.264 18 G C -1.557 173.331 174.900 -0.019 0.000 1.221 18 G CA -0.703 44.389 45.100 -0.014 0.000 0.912 18 G HN -0.110 nan 8.290 nan 0.000 0.483 19 E N 0.894 121.083 120.200 -0.017 0.000 2.283 19 E HA 0.501 4.851 4.350 -0.000 0.000 0.267 19 E C -2.193 174.336 176.600 -0.118 0.000 1.045 19 E CA -1.595 54.795 56.400 -0.018 0.000 0.884 19 E CB 0.952 30.678 29.700 0.042 0.000 1.106 19 E HN 0.112 nan 8.360 nan 0.000 0.408 20 P HA 0.019 nan 4.420 nan 0.000 0.267 20 P C -0.267 176.540 177.300 -0.821 0.000 1.201 20 P CA 0.142 62.941 63.100 -0.503 0.000 0.775 20 P CB 0.435 31.762 31.700 -0.622 0.000 0.854 21 R N 2.374 122.508 120.500 -0.611 0.000 2.265 21 R HA 0.410 4.750 4.340 -0.000 0.000 0.314 21 R C -1.106 174.865 176.300 -0.548 0.000 1.053 21 R CA -0.093 55.746 56.100 -0.435 0.000 0.931 21 R CB -0.153 30.048 30.300 -0.165 0.000 1.024 21 R HN 0.305 nan 8.270 nan 0.000 0.457 22 F N 6.076 126.108 119.950 0.136 0.000 2.477 22 F HA 0.475 5.002 4.527 -0.000 0.000 0.335 22 F C -0.185 175.848 175.800 0.389 0.000 1.130 22 F CA -1.065 57.050 58.000 0.191 0.000 0.948 22 F CB 1.365 40.377 39.000 0.020 0.000 1.154 22 F HN 0.150 nan 8.300 nan 0.000 0.439 23 I N 1.967 122.834 120.570 0.494 0.000 2.530 23 I HA 0.493 4.662 4.170 -0.000 0.000 0.297 23 I C -0.401 175.977 176.117 0.434 0.000 1.011 23 I CA -0.692 60.837 61.300 0.381 0.000 1.107 23 I CB 1.833 39.968 38.000 0.225 0.000 1.285 23 I HN 0.524 nan 8.210 nan 0.000 0.436 24 S N 4.746 120.629 115.700 0.304 0.000 2.680 24 S HA 0.485 4.955 4.470 -0.000 0.000 0.262 24 S C -1.439 173.293 174.600 0.220 0.000 1.138 24 S CA -0.479 57.918 58.200 0.327 0.000 1.072 24 S CB 1.094 64.549 63.200 0.425 0.000 1.097 24 S HN 0.531 nan 8.310 nan 0.000 0.468 25 V N 4.606 124.638 119.914 0.197 0.000 2.555 25 V HA 0.977 5.097 4.120 -0.000 0.000 0.302 25 V C 0.276 176.320 176.094 -0.083 0.000 1.038 25 V CA 0.162 62.443 62.300 -0.032 0.000 0.887 25 V CB 1.353 33.118 31.823 -0.095 0.000 0.991 25 V HN 0.983 nan 8.190 nan 0.000 0.434 26 G N 5.066 113.523 108.800 -0.573 0.000 2.416 26 G HA2 0.671 4.631 3.960 -0.000 0.000 0.329 26 G HA3 0.671 4.631 3.960 -0.000 0.000 0.329 26 G C -1.859 172.512 174.900 -0.881 0.000 1.173 26 G CA -0.478 44.029 45.100 -0.988 0.000 0.929 26 G HN 0.714 nan 8.290 nan 0.000 0.475 27 Y N 0.372 120.675 120.300 0.005 0.000 2.425 27 Y HA 0.460 5.010 4.550 -0.000 0.000 0.344 27 Y C -0.027 176.202 175.900 0.548 0.000 0.969 27 Y CA -0.920 57.403 58.100 0.372 0.000 1.052 27 Y CB 2.667 41.310 38.460 0.304 0.000 1.215 27 Y HN 0.324 nan 8.280 nan 0.000 0.451 28 V N 4.664 124.995 119.914 0.694 0.000 2.364 28 V HA 0.202 4.322 4.120 -0.000 0.000 0.272 28 V C -0.032 176.318 176.094 0.426 0.000 1.036 28 V CA -0.420 62.127 62.300 0.412 0.000 0.880 28 V CB 0.467 32.422 31.823 0.219 0.000 0.991 28 V HN 0.970 nan 8.190 nan 0.000 0.460 29 D N 3.792 124.398 120.400 0.343 0.000 3.771 29 D HA -0.237 4.403 4.640 -0.000 0.000 0.145 29 D C 0.469 176.939 176.300 0.283 0.000 0.892 29 D CA 1.854 56.011 54.000 0.262 0.000 1.080 29 D CB -0.315 40.636 40.800 0.253 0.000 0.498 29 D HN 0.711 nan 8.370 nan 0.000 0.499 30 D N 0.556 121.132 120.400 0.293 0.000 2.427 30 D HA 0.169 4.809 4.640 -0.000 0.000 0.224 30 D C -0.330 176.373 176.300 0.672 0.000 1.157 30 D CA 0.389 54.610 54.000 0.368 0.000 0.828 30 D CB 0.236 41.128 40.800 0.153 0.000 0.974 30 D HN 0.036 nan 8.370 nan 0.000 0.498 31 T N 0.988 115.941 114.554 0.664 0.000 2.772 31 T HA 0.153 4.503 4.350 -0.000 0.000 0.288 31 T C 0.086 175.081 174.700 0.492 0.000 0.994 31 T CA -0.560 61.877 62.100 0.562 0.000 0.951 31 T CB 2.118 71.276 68.868 0.482 0.000 0.933 31 T HN -0.067 nan 8.240 nan 0.000 0.447 32 Q N 2.887 122.835 119.800 0.248 0.000 2.271 32 Q HA 0.161 4.501 4.340 -0.000 0.000 0.273 32 Q C -0.052 175.882 176.000 -0.111 0.000 1.051 32 Q CA 0.119 55.776 55.803 -0.244 0.000 0.901 32 Q CB 0.259 28.815 28.738 -0.304 0.000 1.174 32 Q HN 0.858 nan 8.270 nan 0.000 0.385 33 F N 2.435 122.213 119.950 -0.287 0.000 2.711 33 F HA 0.448 4.974 4.527 -0.000 0.000 0.296 33 F C -0.271 175.292 175.800 -0.396 0.000 1.096 33 F CA -0.387 57.387 58.000 -0.377 0.000 1.280 33 F CB 0.629 39.370 39.000 -0.431 0.000 1.060 33 F HN 0.220 nan 8.300 nan 0.000 0.608 34 V N 1.582 120.889 119.914 -1.011 0.000 2.888 34 V HA 0.604 4.724 4.120 -0.000 0.000 0.309 34 V C -1.433 174.275 176.094 -0.642 0.000 1.114 34 V CA -0.828 61.053 62.300 -0.698 0.000 0.940 34 V CB 2.392 33.903 31.823 -0.520 0.000 1.021 34 V HN 0.414 nan 8.190 nan 0.000 0.426 35 R N 4.679 124.821 120.500 -0.596 0.000 2.538 35 R HA 0.632 4.972 4.340 -0.000 0.000 0.292 35 R C -2.320 173.537 176.300 -0.738 0.000 1.008 35 R CA -0.398 55.402 56.100 -0.501 0.000 0.896 35 R CB 1.631 31.744 30.300 -0.312 0.000 1.187 35 R HN 0.522 nan 8.270 nan 0.000 0.440 36 F N 2.103 121.837 119.950 -0.360 0.000 2.508 36 F HA 0.450 4.977 4.527 -0.000 0.000 0.325 36 F C -0.131 175.298 175.800 -0.619 0.000 1.090 36 F CA -0.645 56.904 58.000 -0.752 0.000 0.945 36 F CB 2.170 40.207 39.000 -1.605 0.000 1.156 36 F HN 0.405 nan 8.300 nan 0.000 0.463 37 D N 0.432 120.715 120.400 -0.195 0.000 2.613 37 D HA 0.097 4.736 4.640 -0.000 0.000 0.230 37 D C 0.610 177.102 176.300 0.320 0.000 1.365 37 D CA -0.085 54.000 54.000 0.142 0.000 0.976 37 D CB 1.791 42.629 40.800 0.063 0.000 1.415 37 D HN 0.494 nan 8.370 nan 0.000 0.589 38 S N 2.410 118.444 115.700 0.555 0.000 2.402 38 S HA -0.225 4.245 4.470 -0.000 0.000 0.233 38 S C 1.032 175.786 174.600 0.256 0.000 1.030 38 S CA 0.939 59.422 58.200 0.471 0.000 1.003 38 S CB -0.032 63.483 63.200 0.525 0.000 0.813 38 S HN 0.391 nan 8.310 nan 0.000 0.477 39 D N 1.744 122.255 120.400 0.184 0.000 2.841 39 D HA 0.585 5.225 4.640 -0.000 0.000 0.244 39 D C 1.323 177.678 176.300 0.093 0.000 1.228 39 D CA 0.529 54.593 54.000 0.106 0.000 0.872 39 D CB -0.398 40.443 40.800 0.068 0.000 1.082 39 D HN 0.445 nan 8.370 nan 0.000 0.457 40 A N 1.572 124.461 122.820 0.116 0.000 2.710 40 A HA -0.246 4.074 4.320 -0.000 0.000 0.309 40 A C 1.468 179.087 177.584 0.059 0.000 4.150 40 A CA 2.778 54.872 52.037 0.094 0.000 0.983 40 A CB -1.521 17.527 19.000 0.080 0.000 0.655 40 A HN 1.541 nan 8.150 nan 0.000 0.407 41 A N -3.531 119.314 122.820 0.040 0.000 3.241 41 A HA 0.493 4.813 4.320 -0.000 0.000 0.269 41 A C 0.926 178.513 177.584 0.006 0.000 1.343 41 A CA 1.122 53.170 52.037 0.018 0.000 0.742 41 A CB -1.837 17.169 19.000 0.009 0.000 1.041 41 A HN 2.819 nan 8.150 nan 0.000 0.450 42 S N -1.954 113.752 115.700 0.010 0.000 3.345 42 S HA -0.007 4.463 4.470 -0.000 0.000 0.804 42 S C -2.087 172.519 174.600 0.010 0.000 1.022 42 S CA -0.163 58.038 58.200 0.001 0.000 1.189 42 S CB -0.889 62.301 63.200 -0.015 0.000 0.797 42 S HN 0.947 nan 8.310 nan 0.000 0.296 43 P HA 0.087 nan 4.420 nan 0.000 0.301 43 P C 0.738 178.050 177.300 0.019 0.000 1.445 43 P CA 0.928 64.036 63.100 0.013 0.000 0.741 43 P CB -0.312 31.388 31.700 -0.000 0.000 1.426 44 R N -2.231 118.285 120.500 0.027 0.000 3.763 44 R HA -0.133 4.207 4.340 -0.000 0.000 0.449 44 R C -0.527 175.755 176.300 -0.031 0.000 1.030 44 R CA 0.234 56.361 56.100 0.044 0.000 1.126 44 R CB -2.105 28.246 30.300 0.085 0.000 1.786 44 R HN 0.284 nan 8.270 nan 0.000 0.522 45 E N 1.577 121.748 120.200 -0.047 0.000 2.323 45 E HA -0.006 4.344 4.350 -0.000 0.000 0.313 45 E C -0.451 176.092 176.600 -0.095 0.000 1.236 45 E CA 0.200 56.549 56.400 -0.085 0.000 1.333 45 E CB 0.271 29.931 29.700 -0.067 0.000 1.138 45 E HN 0.084 nan 8.360 nan 0.000 0.492 46 E N 1.678 121.805 120.200 -0.122 0.000 2.151 46 E HA 0.184 4.534 4.350 -0.000 0.000 0.275 46 E C -2.289 174.189 176.600 -0.204 0.000 0.936 46 E CA -3.166 53.156 56.400 -0.129 0.000 0.777 46 E CB 1.084 30.743 29.700 -0.068 0.000 1.108 46 E HN 0.044 nan 8.360 nan 0.000 0.401 47 P HA -0.109 nan 4.420 nan 0.000 0.197 47 P C -0.462 176.669 177.300 -0.282 0.000 1.121 47 P CA 0.657 63.625 63.100 -0.219 0.000 1.318 47 P CB -0.146 31.435 31.700 -0.198 0.000 1.634 48 R N 1.932 122.243 120.500 -0.315 0.000 2.349 48 R HA 0.596 4.936 4.340 -0.000 0.000 0.299 48 R C 0.483 176.557 176.300 -0.378 0.000 1.027 48 R CA -0.750 55.125 56.100 -0.375 0.000 0.958 48 R CB 1.279 31.294 30.300 -0.475 0.000 1.047 48 R HN 0.259 nan 8.270 nan 0.000 0.468 49 A N 4.522 127.042 122.820 -0.500 0.000 2.407 49 A HA 0.245 4.565 4.320 -0.000 0.000 0.248 49 A C -1.624 175.591 177.584 -0.615 0.000 1.082 49 A CA -1.356 50.293 52.037 -0.647 0.000 0.785 49 A CB 0.157 18.432 19.000 -1.208 0.000 1.020 49 A HN 0.526 nan 8.150 nan 0.000 0.489 50 P HA -0.169 nan 4.420 nan 0.000 0.216 50 P C 1.205 178.421 177.300 -0.141 0.000 1.150 50 P CA 1.794 64.778 63.100 -0.194 0.000 0.843 50 P CB -0.087 31.590 31.700 -0.038 0.000 0.787 51 W N -2.101 119.158 121.300 -0.068 0.000 3.077 51 W HA 0.133 4.793 4.660 -0.000 0.000 0.245 51 W C 0.904 177.369 176.519 -0.090 0.000 1.316 51 W CA 0.061 57.367 57.345 -0.065 0.000 1.537 51 W CB -1.143 28.282 29.460 -0.058 0.000 1.131 51 W HN -0.079 nan 8.180 nan 0.000 0.695 52 I N 1.383 121.708 120.570 -0.408 0.000 2.494 52 I HA -0.117 4.053 4.170 -0.000 0.000 0.250 52 I C 2.522 178.515 176.117 -0.207 0.000 1.112 52 I CA 1.127 62.225 61.300 -0.337 0.000 1.438 52 I CB -0.976 36.770 38.000 -0.423 0.000 1.111 52 I HN 0.040 nan 8.210 nan 0.000 0.431 53 E N 1.137 121.202 120.200 -0.225 0.000 2.153 53 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 53 E C 2.074 178.627 176.600 -0.078 0.000 0.988 53 E CA 1.143 57.437 56.400 -0.176 0.000 0.811 53 E CB 0.155 29.735 29.700 -0.199 0.000 0.746 53 E HN 0.647 nan 8.360 nan 0.000 0.466 54 Q N 0.435 120.214 119.800 -0.034 0.000 2.224 54 Q HA -0.067 4.273 4.340 -0.000 0.000 0.203 54 Q C 0.284 176.308 176.000 0.040 0.000 0.970 54 Q CA 0.631 56.445 55.803 0.018 0.000 0.865 54 Q CB -0.157 28.614 28.738 0.054 0.000 0.922 54 Q HN 0.017 nan 8.270 nan 0.000 0.445 55 E N 1.868 122.082 120.200 0.023 0.000 2.413 55 E HA 0.112 4.461 4.350 -0.000 0.000 0.263 55 E C 0.408 177.081 176.600 0.122 0.000 1.015 55 E CA 0.652 57.081 56.400 0.049 0.000 0.916 55 E CB 0.527 30.116 29.700 -0.185 0.000 0.947 55 E HN 0.389 nan 8.360 nan 0.000 0.440 56 G N 2.990 111.907 108.800 0.196 0.000 2.647 56 G HA2 0.038 3.997 3.960 -0.000 0.000 0.271 56 G HA3 0.038 3.997 3.960 -0.000 0.000 0.271 56 G C -1.308 173.749 174.900 0.260 0.000 1.300 56 G CA -0.677 44.540 45.100 0.196 0.000 0.997 56 G HN 0.372 nan 8.290 nan 0.000 0.533 57 P HA -0.016 nan 4.420 nan 0.000 0.226 57 P C 0.909 178.384 177.300 0.291 0.000 1.153 57 P CA 0.953 64.210 63.100 0.261 0.000 0.777 57 P CB 0.351 32.155 31.700 0.174 0.000 0.794 58 E N -0.334 120.018 120.200 0.253 0.000 2.047 58 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 58 E C 2.107 178.855 176.600 0.247 0.000 0.987 58 E CA 1.076 57.606 56.400 0.217 0.000 0.799 58 E CB -1.474 28.344 29.700 0.197 0.000 0.752 58 E HN 0.279 nan 8.360 nan 0.000 0.449 59 Y N 0.138 120.568 120.300 0.216 0.000 2.151 59 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 59 Y C 2.062 178.093 175.900 0.219 0.000 1.166 59 Y CA 1.931 60.159 58.100 0.213 0.000 1.163 59 Y CB -0.242 38.393 38.460 0.292 0.000 0.974 59 Y HN 0.234 nan 8.280 nan 0.000 0.511 60 W N 1.081 122.540 121.300 0.266 0.000 2.409 60 W HA -0.162 4.498 4.660 -0.000 0.000 0.299 60 W C 1.394 177.962 176.519 0.083 0.000 1.203 60 W CA 1.768 59.227 57.345 0.191 0.000 1.298 60 W CB -0.226 29.365 29.460 0.219 0.000 1.127 60 W HN 0.189 nan 8.180 nan 0.000 0.528 61 D N 0.245 120.708 120.400 0.104 0.000 2.117 61 D HA -0.190 4.449 4.640 -0.000 0.000 0.197 61 D C 2.041 178.259 176.300 -0.136 0.000 0.987 61 D CA 1.468 55.459 54.000 -0.015 0.000 0.829 61 D CB -0.389 40.453 40.800 0.069 0.000 0.961 61 D HN 0.038 nan 8.370 nan 0.000 0.460 62 R N 1.112 121.535 120.500 -0.129 0.000 2.066 62 R HA 0.036 4.376 4.340 -0.000 0.000 0.232 62 R C 1.727 177.836 176.300 -0.318 0.000 1.131 62 R CA 1.137 57.131 56.100 -0.176 0.000 0.955 62 R CB -0.565 29.661 30.300 -0.122 0.000 0.851 62 R HN 0.142 nan 8.270 nan 0.000 0.432 63 N N -0.635 117.783 118.700 -0.470 0.000 2.120 63 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 63 N C 1.388 176.439 175.510 -0.765 0.000 1.024 63 N CA 1.990 54.660 53.050 -0.634 0.000 0.852 63 N CB -0.172 37.921 38.487 -0.655 0.000 1.003 63 N HN 0.296 nan 8.380 nan 0.000 0.424 64 T N 1.660 115.815 114.554 -0.666 0.000 2.684 64 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 64 T C 1.974 176.501 174.700 -0.288 0.000 1.036 64 T CA 1.176 62.989 62.100 -0.479 0.000 1.148 64 T CB -0.265 68.415 68.868 -0.314 0.000 0.863 64 T HN 0.313 nan 8.240 nan 0.000 0.436 65 Q N 0.062 119.713 119.800 -0.248 0.000 2.077 65 Q HA -0.101 4.239 4.340 -0.000 0.000 0.206 65 Q C 2.358 178.222 176.000 -0.226 0.000 0.989 65 Q CA 1.540 57.229 55.803 -0.189 0.000 0.853 65 Q CB -0.390 28.258 28.738 -0.151 0.000 0.907 65 Q HN 0.538 nan 8.270 nan 0.000 0.418 66 I N -0.251 120.153 120.570 -0.277 0.000 2.286 66 I HA -0.268 3.901 4.170 -0.000 0.000 0.248 66 I C 2.082 178.024 176.117 -0.293 0.000 1.115 66 I CA 0.889 62.021 61.300 -0.281 0.000 1.392 66 I CB -0.250 37.564 38.000 -0.311 0.000 1.065 66 I HN 0.213 nan 8.210 nan 0.000 0.418 67 F N 2.128 121.765 119.950 -0.523 0.000 2.084 67 F HA -0.196 4.331 4.527 -0.000 0.000 0.296 67 F C 2.429 178.024 175.800 -0.342 0.000 1.111 67 F CA 1.680 59.383 58.000 -0.495 0.000 1.224 67 F CB -0.344 38.228 39.000 -0.713 0.000 0.991 67 F HN -0.166 nan 8.300 nan 0.000 0.471 68 K N -0.605 119.543 120.400 -0.420 0.000 2.063 68 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 68 K C 2.131 178.471 176.600 -0.433 0.000 1.048 68 K CA 1.850 57.867 56.287 -0.451 0.000 0.928 68 K CB -0.819 31.553 32.500 -0.213 0.000 0.713 68 K HN 0.258 nan 8.250 nan 0.000 0.442 69 T N 1.501 115.858 114.554 -0.328 0.000 2.720 69 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 69 T C 1.598 176.106 174.700 -0.320 0.000 1.037 69 T CA 1.448 63.382 62.100 -0.277 0.000 1.144 69 T CB -0.182 68.556 68.868 -0.217 0.000 0.864 69 T HN 0.191 nan 8.240 nan 0.000 0.444 70 N N 0.631 119.104 118.700 -0.378 0.000 2.216 70 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 70 N C 2.268 177.504 175.510 -0.457 0.000 1.017 70 N CA 1.754 54.596 53.050 -0.346 0.000 0.861 70 N CB -0.890 37.427 38.487 -0.283 0.000 0.986 70 N HN 0.625 nan 8.380 nan 0.000 0.428 71 T N -1.296 112.796 114.554 -0.770 0.000 2.699 71 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 71 T C 1.928 176.142 174.700 -0.810 0.000 1.036 71 T CA 1.306 62.670 62.100 -1.227 0.000 1.147 71 T CB -0.302 67.481 68.868 -1.808 0.000 0.862 71 T HN -0.002 nan 8.240 nan 0.000 0.446 72 Q N 1.038 120.529 119.800 -0.515 0.000 2.050 72 Q HA -0.025 4.315 4.340 -0.000 0.000 0.202 72 Q C 2.616 178.495 176.000 -0.201 0.000 0.980 72 Q CA 2.260 57.884 55.803 -0.299 0.000 0.840 72 Q CB -1.054 27.547 28.738 -0.228 0.000 0.898 72 Q HN 0.675 nan 8.270 nan 0.000 0.424 73 T N 1.015 115.455 114.554 -0.191 0.000 2.684 73 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 73 T C 1.093 175.747 174.700 -0.076 0.000 1.036 73 T CA 1.516 63.547 62.100 -0.114 0.000 1.148 73 T CB -0.473 68.334 68.868 -0.102 0.000 0.863 73 T HN 0.312 nan 8.240 nan 0.000 0.436 74 D N 0.833 121.176 120.400 -0.094 0.000 2.182 74 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 74 D C 2.355 178.692 176.300 0.062 0.000 0.986 74 D CA 0.868 54.876 54.000 0.014 0.000 0.847 74 D CB -0.240 40.596 40.800 0.060 0.000 0.942 74 D HN 0.393 nan 8.370 nan 0.000 0.467 75 R N 0.578 121.090 120.500 0.021 0.000 2.073 75 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 75 R C 2.233 178.533 176.300 0.001 0.000 1.134 75 R CA 0.941 57.083 56.100 0.070 0.000 0.952 75 R CB -0.250 30.080 30.300 0.049 0.000 0.850 75 R HN 0.256 nan 8.270 nan 0.000 0.433 76 E N 0.598 120.775 120.200 -0.039 0.000 2.118 76 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 76 E C 1.839 178.382 176.600 -0.096 0.000 0.992 76 E CA 1.294 57.656 56.400 -0.064 0.000 0.804 76 E CB 0.140 29.805 29.700 -0.059 0.000 0.741 76 E HN 0.202 nan 8.360 nan 0.000 0.458 77 S N 0.779 116.434 115.700 -0.075 0.000 2.348 77 S HA -0.143 4.327 4.470 -0.000 0.000 0.221 77 S C 2.048 176.531 174.600 -0.195 0.000 1.033 77 S CA 0.917 59.042 58.200 -0.125 0.000 1.010 77 S CB -0.281 62.889 63.200 -0.051 0.000 0.891 77 S HN 0.256 nan 8.310 nan 0.000 0.442 78 L N 0.716 121.888 121.223 -0.085 0.000 2.013 78 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 78 L C 2.717 179.500 176.870 -0.145 0.000 1.073 78 L CA 1.480 56.283 54.840 -0.062 0.000 0.753 78 L CB -0.407 41.691 42.059 0.064 0.000 0.890 78 L HN 0.204 nan 8.230 nan 0.000 0.432 79 R N 0.477 120.896 120.500 -0.135 0.000 2.082 79 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 79 R C 2.109 178.228 176.300 -0.302 0.000 1.136 79 R CA 1.861 57.864 56.100 -0.161 0.000 0.935 79 R CB -0.370 29.859 30.300 -0.117 0.000 0.842 79 R HN 0.323 nan 8.270 nan 0.000 0.430 80 N N 0.039 118.494 118.700 -0.410 0.000 2.069 80 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 80 N C 1.476 176.244 175.510 -1.237 0.000 1.031 80 N CA 1.119 53.710 53.050 -0.765 0.000 0.852 80 N CB -0.424 37.661 38.487 -0.669 0.000 1.018 80 N HN 0.095 nan 8.380 nan 0.000 0.423 81 L N 1.632 122.320 121.223 -0.892 0.000 2.012 81 L HA -0.150 4.189 4.340 -0.000 0.000 0.210 81 L C 2.335 178.927 176.870 -0.464 0.000 1.073 81 L CA 1.613 55.957 54.840 -0.826 0.000 0.748 81 L CB -0.965 40.445 42.059 -1.081 0.000 0.891 81 L HN 0.379 nan 8.230 nan 0.000 0.431 82 R N -1.340 118.967 120.500 -0.322 0.000 2.189 82 R HA 0.007 4.347 4.340 -0.000 0.000 0.218 82 R C 2.093 178.328 176.300 -0.108 0.000 1.074 82 R CA 1.079 57.099 56.100 -0.134 0.000 0.991 82 R CB -1.038 29.171 30.300 -0.152 0.000 0.883 82 R HN 0.287 nan 8.270 nan 0.000 0.457 83 G N 0.945 109.605 108.800 -0.233 0.000 2.402 83 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 83 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 83 G C 0.752 175.614 174.900 -0.064 0.000 1.162 83 G CA 0.451 45.451 45.100 -0.167 0.000 0.777 83 G HN 0.252 nan 8.290 nan 0.000 0.539 84 Y N -0.295 119.894 120.300 -0.184 0.000 2.224 84 Y HA -0.012 4.538 4.550 -0.000 0.000 0.289 84 Y C 1.993 177.701 175.900 -0.321 0.000 1.146 84 Y CA 0.107 58.022 58.100 -0.307 0.000 1.182 84 Y CB -0.835 37.336 38.460 -0.483 0.000 0.983 84 Y HN 0.347 nan 8.280 nan 0.000 0.524 85 Y N -0.329 120.037 120.300 0.109 0.000 2.524 85 Y HA 0.185 4.735 4.550 -0.000 0.000 0.266 85 Y C 0.432 176.366 175.900 0.057 0.000 1.180 85 Y CA -0.460 57.697 58.100 0.096 0.000 1.244 85 Y CB -0.524 38.019 38.460 0.138 0.000 1.125 85 Y HN 0.102 nan 8.280 nan 0.000 0.524 86 N N 2.434 121.216 118.700 0.137 0.000 2.688 86 N HA -0.238 4.502 4.740 -0.000 0.000 0.258 86 N C -0.918 174.649 175.510 0.095 0.000 1.016 86 N CA 0.159 53.261 53.050 0.087 0.000 0.747 86 N CB -0.512 38.019 38.487 0.074 0.000 0.895 86 N HN 0.542 nan 8.380 nan 0.000 0.543 87 Q N 0.196 120.047 119.800 0.086 0.000 2.274 87 Q HA 0.394 4.734 4.340 -0.000 0.000 0.260 87 Q C 0.268 176.313 176.000 0.075 0.000 0.974 87 Q CA -0.797 55.061 55.803 0.091 0.000 0.876 87 Q CB 1.543 30.327 28.738 0.077 0.000 1.297 87 Q HN 0.385 nan 8.270 nan 0.000 0.446 88 S N 0.361 116.116 115.700 0.092 0.000 2.566 88 S HA -0.075 4.395 4.470 -0.000 0.000 0.280 88 S C 0.890 175.544 174.600 0.089 0.000 1.343 88 S CA -0.014 58.230 58.200 0.074 0.000 1.036 88 S CB 0.547 63.786 63.200 0.066 0.000 0.866 88 S HN 0.811 nan 8.310 nan 0.000 0.526 89 E N 1.141 121.375 120.200 0.058 0.000 2.472 89 E HA -0.027 4.323 4.350 -0.000 0.000 0.200 89 E C 1.612 178.251 176.600 0.064 0.000 1.046 89 E CA 0.823 57.258 56.400 0.058 0.000 0.871 89 E CB -0.400 29.318 29.700 0.030 0.000 0.806 89 E HN 0.767 nan 8.360 nan 0.000 0.533 90 A N 1.873 124.727 122.820 0.057 0.000 2.021 90 A HA 0.189 4.508 4.320 -0.000 0.000 0.216 90 A C 1.549 179.141 177.584 0.013 0.000 1.163 90 A CA 0.674 52.730 52.037 0.031 0.000 0.676 90 A CB -0.377 18.635 19.000 0.019 0.000 0.818 90 A HN 0.301 nan 8.150 nan 0.000 0.453 91 G N -0.531 108.288 108.800 0.032 0.000 2.539 91 G HA2 0.406 4.366 3.960 -0.000 0.000 0.258 91 G HA3 0.406 4.366 3.960 -0.000 0.000 0.258 91 G C -0.016 174.763 174.900 -0.201 0.000 1.202 91 G CA 0.389 45.428 45.100 -0.102 0.000 0.851 91 G HN 0.270 nan 8.290 nan 0.000 0.556 92 S N -0.022 115.479 115.700 -0.331 0.000 2.525 92 S HA 0.500 4.970 4.470 -0.000 0.000 0.278 92 S C -0.519 173.732 174.600 -0.580 0.000 1.234 92 S CA -0.709 57.316 58.200 -0.291 0.000 1.058 92 S CB 0.245 63.338 63.200 -0.179 0.000 0.983 92 S HN 0.572 nan 8.310 nan 0.000 0.495 93 H N 1.858 120.897 119.070 -0.052 0.000 2.851 93 H HA 0.388 4.943 4.556 -0.000 0.000 0.372 93 H C -0.812 174.481 175.328 -0.058 0.000 1.158 93 H CA -0.576 55.414 56.048 -0.098 0.000 1.159 93 H CB 1.914 31.657 29.762 -0.031 0.000 1.757 93 H HN 0.518 nan 8.280 nan 0.000 0.546 94 T N 2.919 117.476 114.554 0.005 0.000 2.807 94 T HA 0.315 4.665 4.350 -0.000 0.000 0.279 94 T C -0.258 174.527 174.700 0.141 0.000 0.993 94 T CA -0.666 61.465 62.100 0.052 0.000 0.970 94 T CB 1.325 70.200 68.868 0.010 0.000 0.950 94 T HN 0.209 nan 8.240 nan 0.000 0.441 95 L N 3.565 124.924 121.223 0.226 0.000 2.322 95 L HA 0.602 4.942 4.340 -0.000 0.000 0.281 95 L C -0.725 176.298 176.870 0.255 0.000 1.014 95 L CA -0.092 54.924 54.840 0.294 0.000 0.815 95 L CB 1.464 43.692 42.059 0.283 0.000 1.247 95 L HN 0.630 nan 8.230 nan 0.000 0.421 96 Q N 2.736 122.696 119.800 0.266 0.000 2.372 96 Q HA 0.658 4.998 4.340 -0.000 0.000 0.273 96 Q C -1.442 174.668 176.000 0.183 0.000 1.078 96 Q CA -0.726 55.213 55.803 0.227 0.000 0.806 96 Q CB 2.380 31.238 28.738 0.199 0.000 1.332 96 Q HN 0.703 nan 8.270 nan 0.000 0.435 97 S N 1.963 117.725 115.700 0.103 0.000 2.536 97 S HA 0.790 5.260 4.470 -0.000 0.000 0.287 97 S C -1.413 173.190 174.600 0.005 0.000 1.101 97 S CA -0.585 57.537 58.200 -0.130 0.000 0.950 97 S CB 1.087 64.216 63.200 -0.118 0.000 1.056 97 S HN 0.651 nan 8.310 nan 0.000 0.481 98 M N 4.955 124.523 119.600 -0.052 0.000 2.224 98 M HA 0.567 5.047 4.480 -0.000 0.000 0.281 98 M C -2.060 174.235 176.300 -0.007 0.000 1.025 98 M CA -0.542 54.677 55.300 -0.136 0.000 0.954 98 M CB 1.413 33.944 32.600 -0.116 0.000 1.639 98 M HN 0.843 nan 8.290 nan 0.000 0.461 99 Y N 2.366 122.598 120.300 -0.113 0.000 2.609 99 Y HA 0.972 5.522 4.550 -0.000 0.000 0.336 99 Y C -0.598 175.401 175.900 0.165 0.000 1.129 99 Y CA -0.297 57.832 58.100 0.048 0.000 1.040 99 Y CB 1.123 39.602 38.460 0.033 0.000 1.310 99 Y HN 0.919 nan 8.280 nan 0.000 0.460 100 G N -0.399 108.689 108.800 0.479 0.000 2.362 100 G HA2 0.428 4.388 3.960 -0.000 0.000 0.288 100 G HA3 0.428 4.388 3.960 -0.000 0.000 0.288 100 G C -1.613 173.528 174.900 0.402 0.000 1.305 100 G CA -0.515 44.865 45.100 0.466 0.000 0.910 100 G HN 1.766 nan 8.290 nan 0.000 0.518 101 c N -0.820 117.976 118.600 0.327 0.000 2.626 101 c HA 0.835 5.405 4.570 -0.000 0.000 0.310 101 c C -1.135 173.090 174.090 0.226 0.000 1.191 101 c CA -1.326 55.167 56.329 0.273 0.000 1.517 101 c CB 1.643 44.271 42.510 0.197 0.000 2.102 101 c HN 0.668 nan 8.230 nan 0.000 0.479 102 D N 2.637 123.169 120.400 0.219 0.000 2.329 102 D HA 0.475 5.115 4.640 -0.000 0.000 0.232 102 D C 0.341 176.714 176.300 0.123 0.000 1.088 102 D CA 0.116 54.217 54.000 0.168 0.000 0.835 102 D CB 1.897 42.807 40.800 0.183 0.000 1.078 102 D HN 0.790 nan 8.370 nan 0.000 0.495 103 V N 0.003 119.988 119.914 0.118 0.000 2.713 103 V HA 0.904 5.024 4.120 -0.000 0.000 0.307 103 V C 0.838 176.979 176.094 0.078 0.000 1.052 103 V CA -0.772 61.582 62.300 0.091 0.000 0.967 103 V CB 1.505 33.380 31.823 0.087 0.000 1.019 103 V HN 0.406 nan 8.190 nan 0.000 0.459 104 G N 1.922 110.754 108.800 0.053 0.000 2.588 104 G HA2 0.477 4.437 3.960 -0.000 0.000 0.278 104 G HA3 0.477 4.437 3.960 -0.000 0.000 0.278 104 G C -1.251 173.677 174.900 0.047 0.000 1.307 104 G CA -0.738 44.383 45.100 0.036 0.000 1.016 104 G HN 0.676 nan 8.290 nan 0.000 0.503 105 P HA -0.085 nan 4.420 nan 0.000 0.219 105 P C 0.723 178.045 177.300 0.036 0.000 1.146 105 P CA 1.318 64.438 63.100 0.033 0.000 0.808 105 P CB 0.078 31.783 31.700 0.009 0.000 0.779 106 D N -1.002 119.411 120.400 0.023 0.000 2.352 106 D HA 0.085 4.725 4.640 -0.000 0.000 0.236 106 D C 1.382 177.689 176.300 0.012 0.000 1.148 106 D CA 0.148 54.155 54.000 0.013 0.000 0.844 106 D CB -1.262 39.541 40.800 0.005 0.000 0.933 106 D HN 0.208 nan 8.370 nan 0.000 0.507 107 G N 0.666 109.481 108.800 0.027 0.000 2.200 107 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.268 107 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.268 107 G C 0.333 175.239 174.900 0.011 0.000 0.986 107 G CA 0.337 45.448 45.100 0.018 0.000 0.677 107 G HN 0.488 nan 8.290 nan 0.000 0.532 108 R N -1.042 119.467 120.500 0.014 0.000 2.536 108 R HA 0.613 4.953 4.340 -0.000 0.000 0.279 108 R C 0.272 176.586 176.300 0.022 0.000 1.001 108 R CA -1.082 55.024 56.100 0.010 0.000 1.027 108 R CB 1.091 31.393 30.300 0.004 0.000 1.096 108 R HN 0.171 nan 8.270 nan 0.000 0.502 109 L N 2.595 123.830 121.223 0.020 0.000 2.462 109 L HA 0.014 4.354 4.340 -0.000 0.000 0.272 109 L C 0.334 177.221 176.870 0.027 0.000 1.166 109 L CA 0.730 55.589 54.840 0.031 0.000 0.880 109 L CB 0.409 42.482 42.059 0.025 0.000 1.142 109 L HN 0.657 nan 8.230 nan 0.000 0.473 110 L N 3.769 125.016 121.223 0.040 0.000 2.269 110 L HA 0.327 4.667 4.340 -0.000 0.000 0.200 110 L C 0.773 177.655 176.870 0.020 0.000 1.069 110 L CA 0.133 54.991 54.840 0.030 0.000 0.804 110 L CB 0.014 42.097 42.059 0.040 0.000 0.987 110 L HN 0.615 nan 8.230 nan 0.000 0.468 111 R N -0.420 120.103 120.500 0.039 0.000 2.584 111 R HA 0.535 4.875 4.340 -0.000 0.000 0.276 111 R C -1.083 175.223 176.300 0.010 0.000 1.046 111 R CA -0.412 55.678 56.100 -0.017 0.000 0.906 111 R CB 1.890 32.171 30.300 -0.031 0.000 1.215 111 R HN 0.026 nan 8.270 nan 0.000 0.449 112 G N 2.663 111.420 108.800 -0.072 0.000 2.415 112 G HA2 0.452 4.412 3.960 -0.000 0.000 0.327 112 G HA3 0.452 4.412 3.960 -0.000 0.000 0.327 112 G C -1.175 173.657 174.900 -0.113 0.000 1.182 112 G CA -0.290 44.823 45.100 0.023 0.000 0.924 112 G HN 0.565 nan 8.290 nan 0.000 0.470 113 H N 0.821 119.969 119.070 0.131 0.000 2.622 113 H HA 0.496 5.052 4.556 -0.000 0.000 0.363 113 H C -0.949 174.485 175.328 0.178 0.000 1.151 113 H CA -0.721 55.404 56.048 0.128 0.000 1.184 113 H CB 2.763 32.588 29.762 0.105 0.000 1.643 113 H HN 0.545 nan 8.280 nan 0.000 0.531 114 N N 1.996 120.868 118.700 0.287 0.000 2.905 114 N HA 0.036 4.776 4.740 -0.000 0.000 0.255 114 N C -1.745 173.969 175.510 0.341 0.000 1.199 114 N CA -0.412 52.812 53.050 0.290 0.000 0.911 114 N CB 1.330 39.981 38.487 0.273 0.000 1.550 114 N HN 0.743 nan 8.380 nan 0.000 0.599 115 Q N 1.477 121.408 119.800 0.218 0.000 2.456 115 Q HA 0.561 4.901 4.340 -0.000 0.000 0.284 115 Q C -1.488 174.563 176.000 0.085 0.000 1.061 115 Q CA -0.835 55.149 55.803 0.302 0.000 0.799 115 Q CB 2.113 31.017 28.738 0.276 0.000 1.445 115 Q HN 0.417 nan 8.270 nan 0.000 0.411 116 Y N -0.469 120.038 120.300 0.344 0.000 2.499 116 Y HA 0.803 5.353 4.550 -0.000 0.000 0.347 116 Y C -0.699 175.397 175.900 0.326 0.000 0.987 116 Y CA -0.678 57.621 58.100 0.332 0.000 1.044 116 Y CB 2.886 41.569 38.460 0.373 0.000 1.245 116 Y HN 0.887 nan 8.280 nan 0.000 0.461 117 A N 2.065 125.143 122.820 0.431 0.000 2.422 117 A HA 0.647 4.967 4.320 -0.000 0.000 0.302 117 A C -2.488 175.307 177.584 0.352 0.000 1.041 117 A CA -0.641 51.615 52.037 0.366 0.000 0.708 117 A CB 0.994 20.146 19.000 0.254 0.000 1.257 117 A HN 0.624 nan 8.150 nan 0.000 0.414 118 Y N 1.740 122.141 120.300 0.168 0.000 2.328 118 Y HA 0.450 5.000 4.550 -0.000 0.000 0.336 118 Y C -0.164 175.771 175.900 0.058 0.000 0.960 118 Y CA -0.821 57.315 58.100 0.060 0.000 1.134 118 Y CB 1.065 39.491 38.460 -0.056 0.000 1.166 118 Y HN 0.884 nan 8.280 nan 0.000 0.464 119 D N 4.416 124.608 120.400 -0.346 0.000 2.708 119 D HA -0.181 4.459 4.640 -0.000 0.000 0.236 119 D C 1.128 177.366 176.300 -0.102 0.000 1.146 119 D CA 1.848 55.672 54.000 -0.294 0.000 0.662 119 D CB -1.216 39.310 40.800 -0.458 0.000 1.059 119 D HN 1.243 nan 8.370 nan 0.000 0.428 120 G N -0.141 108.654 108.800 -0.009 0.000 2.153 120 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.252 120 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.252 120 G C 0.178 175.114 174.900 0.059 0.000 0.994 120 G CA 0.993 46.113 45.100 0.034 0.000 0.698 120 G HN 0.768 nan 8.290 nan 0.000 0.521 121 K N -0.054 120.398 120.400 0.087 0.000 2.371 121 K HA 0.600 4.920 4.320 -0.000 0.000 0.251 121 K C -1.018 175.705 176.600 0.205 0.000 0.934 121 K CA -1.156 55.205 56.287 0.123 0.000 0.798 121 K CB 1.904 34.460 32.500 0.093 0.000 1.204 121 K HN -0.106 nan 8.250 nan 0.000 0.427 122 D N 1.711 122.229 120.400 0.196 0.000 2.629 122 D HA -0.107 4.533 4.640 -0.000 0.000 0.228 122 D C -0.218 176.268 176.300 0.310 0.000 1.127 122 D CA 0.634 54.780 54.000 0.243 0.000 0.855 122 D CB 0.239 41.150 40.800 0.185 0.000 1.180 122 D HN 0.630 nan 8.370 nan 0.000 0.484 123 Y N 2.067 122.501 120.300 0.224 0.000 2.817 123 Y HA 0.413 4.963 4.550 -0.000 0.000 0.257 123 Y C 0.042 176.033 175.900 0.152 0.000 1.055 123 Y CA -0.059 58.163 58.100 0.203 0.000 1.319 123 Y CB 0.746 39.348 38.460 0.236 0.000 1.481 123 Y HN 0.430 nan 8.280 nan 0.000 0.471 124 I N 0.715 121.486 120.570 0.335 0.000 2.775 124 I HA 0.647 4.816 4.170 -0.000 0.000 0.295 124 I C -1.865 174.557 176.117 0.508 0.000 1.287 124 I CA -0.960 60.490 61.300 0.250 0.000 1.029 124 I CB 2.043 40.053 38.000 0.017 0.000 1.282 124 I HN 0.115 nan 8.210 nan 0.000 0.426 125 A N 6.146 129.281 122.820 0.524 0.000 2.449 125 A HA 0.689 5.009 4.320 -0.000 0.000 0.302 125 A C -1.675 176.288 177.584 0.631 0.000 1.048 125 A CA -0.535 51.828 52.037 0.542 0.000 0.708 125 A CB 1.666 20.863 19.000 0.328 0.000 1.274 125 A HN 0.618 nan 8.150 nan 0.000 0.410 126 L N 2.137 123.639 121.223 0.465 0.000 2.360 126 L HA 0.233 4.573 4.340 -0.000 0.000 0.276 126 L C 0.372 177.211 176.870 -0.051 0.000 1.121 126 L CA 0.356 55.142 54.840 -0.090 0.000 0.845 126 L CB -0.324 41.600 42.059 -0.226 0.000 1.143 126 L HN 0.800 nan 8.230 nan 0.000 0.452 127 N N 2.951 121.574 118.700 -0.128 0.000 2.371 127 N HA -0.022 4.718 4.740 -0.000 0.000 0.243 127 N C 0.794 176.242 175.510 -0.103 0.000 1.287 127 N CA 0.115 53.123 53.050 -0.070 0.000 0.911 127 N CB 0.419 38.869 38.487 -0.062 0.000 1.142 127 N HN 0.744 nan 8.380 nan 0.000 0.451 128 E N 0.540 120.693 120.200 -0.078 0.000 2.204 128 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 128 E C 0.701 177.246 176.600 -0.093 0.000 0.990 128 E CA 1.144 57.485 56.400 -0.098 0.000 0.821 128 E CB 0.030 29.683 29.700 -0.078 0.000 0.750 128 E HN 0.639 nan 8.360 nan 0.000 0.477 129 D N 0.549 120.897 120.400 -0.086 0.000 2.378 129 D HA -0.199 4.441 4.640 -0.000 0.000 0.222 129 D C 1.173 177.409 176.300 -0.106 0.000 0.980 129 D CA 0.489 54.440 54.000 -0.082 0.000 0.907 129 D CB -0.420 40.339 40.800 -0.069 0.000 0.899 129 D HN 0.403 nan 8.370 nan 0.000 0.527 130 L N -1.574 119.561 121.223 -0.147 0.000 4.179 130 L HA -0.283 4.057 4.340 -0.000 0.000 0.418 130 L C 1.076 177.815 176.870 -0.219 0.000 1.168 130 L CA 0.671 55.401 54.840 -0.184 0.000 0.972 130 L CB -1.673 40.320 42.059 -0.109 0.000 2.005 130 L HN 0.179 nan 8.230 nan 0.000 0.935 131 R N -1.623 118.743 120.500 -0.224 0.000 2.531 131 R HA 0.359 4.699 4.340 -0.000 0.000 0.316 131 R C 0.399 176.555 176.300 -0.241 0.000 0.955 131 R CA 0.280 56.265 56.100 -0.192 0.000 1.120 131 R CB 1.427 31.666 30.300 -0.102 0.000 1.361 131 R HN 0.192 nan 8.270 nan 0.000 0.534 132 S N -0.575 114.911 115.700 -0.357 0.000 2.607 132 S HA 0.571 5.041 4.470 -0.000 0.000 0.273 132 S C -1.986 172.355 174.600 -0.430 0.000 1.148 132 S CA -0.681 57.349 58.200 -0.283 0.000 0.833 132 S CB 0.984 64.127 63.200 -0.096 0.000 1.130 132 S HN 0.199 nan 8.310 nan 0.000 0.470 133 W N 0.999 122.346 121.300 0.078 0.000 2.781 133 W HA 0.568 5.228 4.660 -0.000 0.000 0.345 133 W C -0.080 176.473 176.519 0.056 0.000 1.085 133 W CA -0.697 56.706 57.345 0.098 0.000 1.198 133 W CB 1.530 31.070 29.460 0.133 0.000 1.423 133 W HN 0.627 nan 8.180 nan 0.000 0.532 134 T N -0.364 114.377 114.554 0.313 0.000 2.797 134 T HA 0.800 5.150 4.350 -0.000 0.000 0.279 134 T C -0.497 174.285 174.700 0.137 0.000 0.991 134 T CA -0.789 61.418 62.100 0.178 0.000 0.979 134 T CB 1.353 70.293 68.868 0.119 0.000 0.943 134 T HN 0.643 nan 8.240 nan 0.000 0.444 135 A N 2.498 125.337 122.820 0.031 0.000 2.290 135 A HA 0.766 5.086 4.320 -0.000 0.000 0.310 135 A C 1.450 178.985 177.584 -0.083 0.000 1.202 135 A CA -0.437 51.538 52.037 -0.103 0.000 0.837 135 A CB 0.356 19.240 19.000 -0.193 0.000 1.139 135 A HN 1.357 nan 8.150 nan 0.000 0.509 136 A N 2.098 124.856 122.820 -0.104 0.000 2.066 136 A HA 0.268 4.588 4.320 -0.000 0.000 0.218 136 A C 0.714 178.279 177.584 -0.032 0.000 1.157 136 A CA 1.751 53.773 52.037 -0.026 0.000 0.670 136 A CB -0.387 18.636 19.000 0.038 0.000 0.804 136 A HN 0.971 nan 8.150 nan 0.000 0.453 137 D N -5.433 114.906 120.400 -0.103 0.000 2.768 137 D HA 0.192 4.831 4.640 -0.000 0.000 0.327 137 D C 0.430 176.648 176.300 -0.136 0.000 1.302 137 D CA 0.234 54.199 54.000 -0.058 0.000 0.897 137 D CB -0.254 40.580 40.800 0.057 0.000 1.420 137 D HN -0.196 nan 8.370 nan 0.000 0.494 138 T N -0.257 114.237 114.554 -0.101 0.000 2.708 138 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 138 T C 1.889 176.427 174.700 -0.269 0.000 1.037 138 T CA 2.481 64.489 62.100 -0.153 0.000 1.146 138 T CB -0.647 68.160 68.868 -0.101 0.000 0.865 138 T HN 0.595 nan 8.240 nan 0.000 0.435 139 A N 1.738 124.373 122.820 -0.307 0.000 1.873 139 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 139 A C 2.651 179.915 177.584 -0.535 0.000 1.193 139 A CA 2.164 53.904 52.037 -0.495 0.000 0.629 139 A CB -1.272 17.267 19.000 -0.769 0.000 0.826 139 A HN 0.536 nan 8.150 nan 0.000 0.447 140 A N -1.013 121.442 122.820 -0.609 0.000 2.070 140 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 140 A C 2.057 179.277 177.584 -0.607 0.000 1.159 140 A CA 1.552 53.001 52.037 -0.980 0.000 0.656 140 A CB -0.523 17.730 19.000 -1.246 0.000 0.800 140 A HN 0.709 nan 8.150 nan 0.000 0.453 141 Q N -0.489 119.047 119.800 -0.440 0.000 2.119 141 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 141 Q C 1.981 177.757 176.000 -0.373 0.000 0.972 141 Q CA 1.412 57.017 55.803 -0.330 0.000 0.847 141 Q CB -0.347 28.252 28.738 -0.232 0.000 0.903 141 Q HN 0.790 nan 8.270 nan 0.000 0.433 142 I N 0.534 120.811 120.570 -0.487 0.000 2.163 142 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 142 I C 2.257 178.046 176.117 -0.547 0.000 1.085 142 I CA 1.334 62.308 61.300 -0.543 0.000 1.347 142 I CB -0.706 36.786 38.000 -0.847 0.000 1.044 142 I HN 0.159 nan 8.210 nan 0.000 0.408 143 T N 0.126 114.288 114.554 -0.654 0.000 2.684 143 T HA -0.318 4.032 4.350 -0.000 0.000 0.267 143 T C 1.830 176.049 174.700 -0.802 0.000 1.036 143 T CA 1.939 63.573 62.100 -0.776 0.000 1.148 143 T CB -0.418 67.983 68.868 -0.779 0.000 0.863 143 T HN 0.438 nan 8.240 nan 0.000 0.436 144 Q N 0.901 120.343 119.800 -0.597 0.000 2.045 144 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 144 Q C 2.484 178.371 176.000 -0.189 0.000 0.991 144 Q CA 1.644 57.214 55.803 -0.388 0.000 0.851 144 Q CB -0.091 28.515 28.738 -0.220 0.000 0.911 144 Q HN 0.438 nan 8.270 nan 0.000 0.418 145 R N 0.251 120.643 120.500 -0.180 0.000 2.082 145 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 145 R C 2.521 178.786 176.300 -0.059 0.000 1.136 145 R CA 1.901 57.945 56.100 -0.093 0.000 0.935 145 R CB -0.351 29.879 30.300 -0.116 0.000 0.842 145 R HN 0.253 nan 8.270 nan 0.000 0.430 146 K N -0.130 120.194 120.400 -0.127 0.000 2.089 146 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 146 K C 1.693 178.369 176.600 0.126 0.000 1.048 146 K CA 1.868 58.125 56.287 -0.051 0.000 0.926 146 K CB -0.148 32.268 32.500 -0.139 0.000 0.714 146 K HN 0.200 nan 8.250 nan 0.000 0.448 147 W N 1.861 123.065 121.300 -0.161 0.000 2.476 147 W HA -0.006 4.654 4.660 -0.000 0.000 0.281 147 W C 1.947 178.487 176.519 0.035 0.000 1.230 147 W CA 1.021 58.285 57.345 -0.136 0.000 1.287 147 W CB -0.535 28.682 29.460 -0.405 0.000 1.108 147 W HN 0.358 nan 8.180 nan 0.000 0.567 148 E N 0.000 120.367 120.200 0.277 0.000 2.106 148 E HA -0.114 4.235 4.350 -0.000 0.000 0.192 148 E C 2.226 178.916 176.600 0.150 0.000 0.984 148 E CA 1.425 57.973 56.400 0.247 0.000 0.806 148 E CB -0.916 28.913 29.700 0.214 0.000 0.750 148 E HN 0.070 nan 8.360 nan 0.000 0.458 149 A N 1.883 124.769 122.820 0.110 0.000 1.940 149 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 149 A C 2.375 180.004 177.584 0.075 0.000 1.176 149 A CA 1.806 53.886 52.037 0.073 0.000 0.631 149 A CB -0.475 18.554 19.000 0.047 0.000 0.814 149 A HN 0.360 nan 8.150 nan 0.000 0.446 150 A N -1.847 121.033 122.820 0.100 0.000 2.308 150 A HA 0.353 4.673 4.320 -0.000 0.000 0.217 150 A C 0.962 178.579 177.584 0.055 0.000 1.216 150 A CA 0.256 52.336 52.037 0.072 0.000 0.864 150 A CB -0.192 18.859 19.000 0.084 0.000 0.902 150 A HN 0.439 nan 8.150 nan 0.000 0.499 151 R N -1.417 119.137 120.500 0.090 0.000 3.531 151 R HA -0.159 4.181 4.340 -0.000 0.000 0.280 151 R C 0.672 177.011 176.300 0.065 0.000 1.130 151 R CA 0.628 56.777 56.100 0.081 0.000 0.757 151 R CB -2.677 27.650 30.300 0.045 0.000 1.218 151 R HN 0.359 nan 8.270 nan 0.000 0.454 152 V N -0.208 119.757 119.914 0.086 0.000 2.358 152 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 152 V C 2.718 178.881 176.094 0.115 0.000 1.047 152 V CA 2.268 64.558 62.300 -0.017 0.000 1.035 152 V CB -0.503 31.102 31.823 -0.364 0.000 0.658 152 V HN 0.645 nan 8.190 nan 0.000 0.452 153 A N -0.016 122.965 122.820 0.268 0.000 1.927 153 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 153 A C 2.180 179.737 177.584 -0.045 0.000 1.185 153 A CA 2.284 54.309 52.037 -0.021 0.000 0.639 153 A CB -0.545 18.330 19.000 -0.209 0.000 0.820 153 A HN 0.654 nan 8.150 nan 0.000 0.451 154 E N -0.569 119.628 120.200 -0.004 0.000 2.077 154 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 154 E C 2.276 178.874 176.600 -0.004 0.000 0.989 154 E CA 1.472 57.867 56.400 -0.009 0.000 0.800 154 E CB -0.237 29.465 29.700 0.003 0.000 0.746 154 E HN 0.806 nan 8.360 nan 0.000 0.452 155 Q N 0.462 120.258 119.800 -0.008 0.000 2.167 155 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 155 Q C 1.508 177.509 176.000 0.003 0.000 0.970 155 Q CA 1.102 56.896 55.803 -0.015 0.000 0.855 155 Q CB 0.108 28.813 28.738 -0.055 0.000 0.911 155 Q HN 0.203 nan 8.270 nan 0.000 0.438 156 D N 0.131 120.529 120.400 -0.003 0.000 2.183 156 D HA -0.071 4.568 4.640 -0.000 0.000 0.205 156 D C 1.705 178.047 176.300 0.069 0.000 0.962 156 D CA 0.596 54.611 54.000 0.024 0.000 0.849 156 D CB -0.109 40.700 40.800 0.015 0.000 0.978 156 D HN 0.116 nan 8.370 nan 0.000 0.488 157 R N 0.899 121.406 120.500 0.012 0.000 2.091 157 R HA -0.140 4.199 4.340 -0.000 0.000 0.238 157 R C 2.038 178.363 176.300 0.041 0.000 1.136 157 R CA 1.531 57.637 56.100 0.010 0.000 0.959 157 R CB -0.125 30.159 30.300 -0.027 0.000 0.856 157 R HN 0.089 nan 8.270 nan 0.000 0.437 158 A N 0.093 122.940 122.820 0.046 0.000 1.883 158 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 158 A C 2.038 179.672 177.584 0.083 0.000 1.186 158 A CA 1.512 53.580 52.037 0.052 0.000 0.624 158 A CB -0.935 18.093 19.000 0.047 0.000 0.822 158 A HN 0.653 nan 8.150 nan 0.000 0.444 159 Y N 0.417 120.726 120.300 0.015 0.000 2.200 159 Y HA -0.129 4.421 4.550 -0.000 0.000 0.290 159 Y C 1.927 177.881 175.900 0.090 0.000 1.137 159 Y CA 1.923 60.049 58.100 0.044 0.000 1.163 159 Y CB -0.232 38.228 38.460 0.000 0.000 0.988 159 Y HN 0.208 nan 8.280 nan 0.000 0.518 160 L N -0.081 121.241 121.223 0.165 0.000 2.072 160 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 160 L C 2.192 179.067 176.870 0.009 0.000 1.079 160 L CA 1.661 56.570 54.840 0.115 0.000 0.752 160 L CB -0.446 41.727 42.059 0.190 0.000 0.906 160 L HN 0.237 nan 8.230 nan 0.000 0.436 161 E N -0.461 119.743 120.200 0.006 0.000 2.299 161 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 161 E C 1.866 178.450 176.600 -0.027 0.000 0.998 161 E CA 0.644 57.040 56.400 -0.006 0.000 0.851 161 E CB 0.137 29.836 29.700 -0.001 0.000 0.795 161 E HN 0.525 nan 8.360 nan 0.000 0.492 162 G N 0.181 108.954 108.800 -0.044 0.000 2.598 162 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.225 162 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.225 162 G C 1.475 176.342 174.900 -0.056 0.000 1.631 162 G CA 0.323 45.400 45.100 -0.039 0.000 0.821 162 G HN 0.039 nan 8.290 nan 0.000 0.610 163 T N 0.401 114.908 114.554 -0.079 0.000 2.708 163 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 163 T C 2.322 176.996 174.700 -0.043 0.000 1.037 163 T CA 1.520 63.630 62.100 0.017 0.000 1.146 163 T CB -0.540 68.353 68.868 0.043 0.000 0.865 163 T HN 0.337 nan 8.240 nan 0.000 0.435 164 c N 1.054 119.380 118.600 -0.457 0.000 2.418 164 c HA -0.099 4.471 4.570 -0.000 0.000 0.280 164 c C 2.753 176.838 174.090 -0.007 0.000 1.223 164 c CA 1.006 57.191 56.329 -0.239 0.000 1.736 164 c CB -1.217 41.149 42.510 -0.241 0.000 2.056 164 c HN 0.400 nan 8.230 nan 0.000 0.459 165 V N 1.340 121.235 119.914 -0.032 0.000 2.255 165 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 165 V C 2.640 178.704 176.094 -0.049 0.000 1.051 165 V CA 2.367 64.658 62.300 -0.014 0.000 1.018 165 V CB -0.855 30.958 31.823 -0.018 0.000 0.641 165 V HN 0.533 nan 8.190 nan 0.000 0.445 166 E N -1.048 119.108 120.200 -0.074 0.000 2.110 166 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 166 E C 1.922 178.355 176.600 -0.278 0.000 0.988 166 E CA 1.454 57.750 56.400 -0.174 0.000 0.804 166 E CB -0.363 29.211 29.700 -0.210 0.000 0.745 166 E HN 0.810 nan 8.360 nan 0.000 0.458 167 W N 0.388 121.547 121.300 -0.234 0.000 2.476 167 W HA 0.011 4.671 4.660 -0.000 0.000 0.281 167 W C 2.119 178.162 176.519 -0.794 0.000 1.230 167 W CA 0.023 57.081 57.345 -0.479 0.000 1.287 167 W CB -0.383 28.841 29.460 -0.393 0.000 1.108 167 W HN 0.083 nan 8.180 nan 0.000 0.567 168 L N 1.184 122.285 121.223 -0.203 0.000 2.079 168 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 168 L C 2.482 179.271 176.870 -0.134 0.000 1.081 168 L CA 1.883 56.659 54.840 -0.106 0.000 0.752 168 L CB -0.766 41.315 42.059 0.037 0.000 0.896 168 L HN -0.025 nan 8.230 nan 0.000 0.433 169 R N -0.605 119.803 120.500 -0.152 0.000 2.075 169 R HA -0.206 4.134 4.340 -0.000 0.000 0.232 169 R C 2.467 178.673 176.300 -0.158 0.000 1.126 169 R CA 1.357 57.369 56.100 -0.146 0.000 0.963 169 R CB -0.225 29.996 30.300 -0.132 0.000 0.858 169 R HN 0.319 nan 8.270 nan 0.000 0.435 170 R N -0.057 120.320 120.500 -0.205 0.000 2.091 170 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 170 R C 1.833 178.159 176.300 0.042 0.000 1.136 170 R CA 1.819 57.836 56.100 -0.140 0.000 0.959 170 R CB -0.839 29.305 30.300 -0.260 0.000 0.856 170 R HN 0.280 nan 8.270 nan 0.000 0.437 171 Y N 0.522 120.805 120.300 -0.028 0.000 2.163 171 Y HA -0.059 4.490 4.550 -0.000 0.000 0.288 171 Y C 2.168 177.754 175.900 -0.523 0.000 1.136 171 Y CA 0.884 58.878 58.100 -0.176 0.000 1.147 171 Y CB -0.845 37.533 38.460 -0.137 0.000 0.987 171 Y HN 0.022 nan 8.280 nan 0.000 0.509 172 L N -0.227 120.841 121.223 -0.258 0.000 2.191 172 L HA -0.195 4.144 4.340 -0.000 0.000 0.212 172 L C 2.419 179.114 176.870 -0.290 0.000 1.103 172 L CA 1.583 56.193 54.840 -0.383 0.000 0.769 172 L CB -0.371 41.445 42.059 -0.405 0.000 0.908 172 L HN 0.148 nan 8.230 nan 0.000 0.438 173 E N 0.790 120.875 120.200 -0.191 0.000 2.046 173 E HA -0.195 4.155 4.350 -0.000 0.000 0.190 173 E C 1.764 178.284 176.600 -0.135 0.000 0.982 173 E CA 1.671 57.990 56.400 -0.135 0.000 0.800 173 E CB -0.149 29.495 29.700 -0.092 0.000 0.756 173 E HN 0.433 nan 8.360 nan 0.000 0.449 174 N N -1.065 117.565 118.700 -0.115 0.000 2.381 174 N HA -0.044 4.695 4.740 -0.000 0.000 0.182 174 N C 0.984 176.395 175.510 -0.165 0.000 1.025 174 N CA 0.752 53.770 53.050 -0.052 0.000 0.888 174 N CB 0.057 38.616 38.487 0.119 0.000 0.965 174 N HN 0.247 nan 8.380 nan 0.000 0.438 175 G N 0.933 109.425 108.800 -0.513 0.000 3.651 175 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.279 175 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.279 175 G C 1.296 175.924 174.900 -0.453 0.000 1.024 175 G CA -0.339 44.293 45.100 -0.781 0.000 0.813 175 G HN 0.068 nan 8.290 nan 0.000 0.518 176 K N 1.396 121.626 120.400 -0.282 0.000 2.127 176 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 176 K C 1.065 177.607 176.600 -0.098 0.000 1.047 176 K CA 1.794 57.980 56.287 -0.168 0.000 0.927 176 K CB -0.576 31.859 32.500 -0.109 0.000 0.716 176 K HN 0.167 nan 8.250 nan 0.000 0.450 177 D N 0.693 121.045 120.400 -0.080 0.000 2.149 177 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 177 D C 1.617 177.901 176.300 -0.027 0.000 0.990 177 D CA 2.095 56.074 54.000 -0.035 0.000 0.839 177 D CB -0.242 40.548 40.800 -0.017 0.000 0.948 177 D HN 0.474 nan 8.370 nan 0.000 0.460 178 T N 0.128 114.651 114.554 -0.052 0.000 2.953 178 T HA 0.045 4.394 4.350 -0.000 0.000 0.247 178 T C 1.854 176.539 174.700 -0.026 0.000 1.029 178 T CA 0.000 62.081 62.100 -0.033 0.000 1.144 178 T CB 0.002 68.893 68.868 0.039 0.000 0.870 178 T HN -0.041 nan 8.240 nan 0.000 0.446 179 L N 1.026 122.207 121.223 -0.071 0.000 2.217 179 L HA 0.191 4.531 4.340 -0.000 0.000 0.211 179 L C 2.270 179.242 176.870 0.171 0.000 1.107 179 L CA 1.473 56.321 54.840 0.014 0.000 0.783 179 L CB -0.578 41.346 42.059 -0.226 0.000 0.919 179 L HN 0.171 nan 8.230 nan 0.000 0.442 180 E N -0.657 119.606 120.200 0.105 0.000 2.415 180 E HA 0.024 4.374 4.350 -0.000 0.000 0.197 180 E C 0.558 177.249 176.600 0.153 0.000 1.007 180 E CA -0.176 56.321 56.400 0.162 0.000 0.890 180 E CB 0.267 30.022 29.700 0.092 0.000 0.891 180 E HN 0.319 nan 8.360 nan 0.000 0.496 181 R N 0.419 120.998 120.500 0.132 0.000 2.623 181 R HA 0.372 4.712 4.340 -0.000 0.000 0.271 181 R C -0.531 175.924 176.300 0.257 0.000 1.043 181 R CA 0.360 56.546 56.100 0.144 0.000 1.083 181 R CB 0.591 30.945 30.300 0.090 0.000 0.974 181 R HN -0.068 nan 8.270 nan 0.000 0.436 182 A N 3.059 126.019 122.820 0.234 0.000 2.431 182 A HA 0.280 4.600 4.320 -0.000 0.000 0.318 182 A C -1.151 176.626 177.584 0.322 0.000 1.330 182 A CA -0.964 51.261 52.037 0.313 0.000 0.804 182 A CB 0.397 19.497 19.000 0.166 0.000 1.135 182 A HN 0.761 nan 8.150 nan 0.000 0.483 183 D N 5.117 125.750 120.400 0.388 0.000 2.346 183 D HA 0.240 4.880 4.640 -0.000 0.000 0.260 183 D C -2.176 174.311 176.300 0.312 0.000 1.252 183 D CA -0.705 53.469 54.000 0.290 0.000 0.895 183 D CB 1.121 42.066 40.800 0.241 0.000 1.097 183 D HN 0.324 nan 8.370 nan 0.000 0.489 184 P HA 0.174 nan 4.420 nan 0.000 0.275 184 P C -2.610 174.747 177.300 0.094 0.000 1.228 184 P CA -1.503 61.704 63.100 0.178 0.000 0.786 184 P CB 0.160 31.950 31.700 0.150 0.000 0.927 185 P HA 0.154 nan 4.420 nan 0.000 0.271 185 P C -0.549 176.820 177.300 0.115 0.000 1.226 185 P CA -0.004 63.155 63.100 0.098 0.000 0.765 185 P CB 0.293 31.964 31.700 -0.049 0.000 0.835 186 K N 2.156 122.649 120.400 0.155 0.000 2.383 186 K HA 0.278 4.598 4.320 -0.000 0.000 0.286 186 K C 0.786 177.512 176.600 0.211 0.000 1.051 186 K CA 0.126 56.500 56.287 0.146 0.000 0.974 186 K CB -0.155 32.418 32.500 0.122 0.000 0.968 186 K HN 0.473 nan 8.250 nan 0.000 0.475 187 T N 0.722 115.390 114.554 0.190 0.000 2.912 187 T HA 0.594 4.944 4.350 -0.000 0.000 0.288 187 T C -0.595 174.293 174.700 0.313 0.000 1.030 187 T CA -0.990 61.248 62.100 0.230 0.000 1.020 187 T CB 1.305 70.241 68.868 0.113 0.000 1.056 187 T HN 0.797 nan 8.240 nan 0.000 0.480 188 H N -1.169 118.019 119.070 0.197 0.000 3.024 188 H HA 0.527 5.083 4.556 -0.000 0.000 0.324 188 H C -2.289 173.244 175.328 0.342 0.000 1.347 188 H CA -0.968 55.203 56.048 0.205 0.000 1.182 188 H CB 0.879 30.718 29.762 0.128 0.000 1.889 188 H HN 0.574 nan 8.280 nan 0.000 0.528 189 V N 2.352 122.450 119.914 0.307 0.000 2.444 189 V HA 0.423 4.543 4.120 -0.000 0.000 0.294 189 V C 0.492 176.870 176.094 0.473 0.000 1.022 189 V CA -0.235 62.290 62.300 0.374 0.000 0.850 189 V CB 1.220 33.307 31.823 0.442 0.000 0.992 189 V HN 1.002 nan 8.190 nan 0.000 0.426 190 T N 0.402 115.190 114.554 0.390 0.000 2.925 190 T HA 0.524 4.874 4.350 -0.000 0.000 0.285 190 T C -0.590 173.992 174.700 -0.196 0.000 1.021 190 T CA -0.616 61.603 62.100 0.198 0.000 1.042 190 T CB 1.851 70.854 68.868 0.226 0.000 1.037 190 T HN 0.739 nan 8.240 nan 0.000 0.481 191 H N 1.188 119.757 119.070 -0.835 0.000 2.505 191 H HA 0.344 4.900 4.556 -0.000 0.000 0.338 191 H C -1.284 173.503 175.328 -0.901 0.000 1.057 191 H CA -0.491 54.910 56.048 -1.079 0.000 1.202 191 H CB 0.845 29.375 29.762 -2.055 0.000 1.466 191 H HN 0.840 nan 8.280 nan 0.000 0.499 192 H N 5.509 124.149 119.070 -0.716 0.000 2.887 192 H HA 0.268 4.824 4.556 -0.000 0.000 0.300 192 H C -2.456 172.562 175.328 -0.517 0.000 1.038 192 H CA -1.779 54.001 56.048 -0.447 0.000 1.352 192 H CB 1.321 30.906 29.762 -0.294 0.000 1.473 192 H HN 0.509 nan 8.280 nan 0.000 0.503 193 P HA 0.066 nan 4.420 nan 0.000 0.271 193 P C 0.335 177.566 177.300 -0.116 0.000 1.220 193 P CA 0.105 63.089 63.100 -0.192 0.000 0.768 193 P CB 1.182 32.867 31.700 -0.025 0.000 0.848 194 I N 0.650 121.154 120.570 -0.111 0.000 2.927 194 I HA -0.026 4.144 4.170 -0.000 0.000 0.268 194 I C 1.284 177.367 176.117 -0.057 0.000 1.153 194 I CA 1.008 62.261 61.300 -0.078 0.000 1.459 194 I CB 0.134 38.088 38.000 -0.076 0.000 1.149 194 I HN 0.478 nan 8.210 nan 0.000 0.443 195 S N -1.584 114.082 115.700 -0.057 0.000 3.407 195 S HA 0.199 4.669 4.470 -0.000 0.000 0.315 195 S C 0.034 174.584 174.600 -0.085 0.000 1.211 195 S CA -0.620 57.530 58.200 -0.083 0.000 1.148 195 S CB 0.597 63.721 63.200 -0.127 0.000 1.511 195 S HN 0.035 nan 8.310 nan 0.000 0.604 196 D N 1.073 121.375 120.400 -0.164 0.000 2.162 196 D HA 0.003 4.643 4.640 -0.000 0.000 0.205 196 D C 1.348 177.626 176.300 -0.037 0.000 0.964 196 D CA 1.660 55.587 54.000 -0.121 0.000 0.847 196 D CB -0.260 40.436 40.800 -0.173 0.000 0.988 196 D HN 0.836 nan 8.370 nan 0.000 0.480 197 H N -0.753 118.313 119.070 -0.005 0.000 2.652 197 H HA 0.453 5.009 4.556 -0.000 0.000 0.274 197 H C 0.126 175.444 175.328 -0.018 0.000 1.021 197 H CA -0.305 55.741 56.048 -0.004 0.000 1.187 197 H CB 0.984 30.745 29.762 -0.002 0.000 1.505 197 H HN -0.037 nan 8.280 nan 0.000 0.530 198 E N 0.898 121.207 120.200 0.182 0.000 2.393 198 E HA 0.733 5.083 4.350 -0.000 0.000 0.273 198 E C -1.436 175.134 176.600 -0.051 0.000 0.918 198 E CA -1.129 55.306 56.400 0.059 0.000 0.773 198 E CB 2.864 32.611 29.700 0.079 0.000 1.275 198 E HN 0.387 nan 8.360 nan 0.000 0.451 199 A N 0.987 123.718 122.820 -0.148 0.000 2.574 199 A HA 0.570 4.889 4.320 -0.000 0.000 0.297 199 A C -1.044 176.323 177.584 -0.362 0.000 1.062 199 A CA -0.710 51.146 52.037 -0.303 0.000 0.686 199 A CB 1.836 20.580 19.000 -0.426 0.000 1.285 199 A HN 0.406 nan 8.150 nan 0.000 0.403 200 T N 2.184 116.509 114.554 -0.381 0.000 2.743 200 T HA 0.507 4.857 4.350 -0.000 0.000 0.293 200 T C -0.226 174.247 174.700 -0.378 0.000 0.945 200 T CA 0.086 61.981 62.100 -0.342 0.000 1.030 200 T CB 0.156 68.870 68.868 -0.257 0.000 0.912 200 T HN 0.418 nan 8.240 nan 0.000 0.483 201 L N 3.922 124.882 121.223 -0.438 0.000 2.264 201 L HA 0.529 4.869 4.340 -0.000 0.000 0.289 201 L C 0.503 177.318 176.870 -0.091 0.000 1.044 201 L CA -0.523 54.115 54.840 -0.336 0.000 0.807 201 L CB 0.962 42.620 42.059 -0.668 0.000 1.192 201 L HN 0.431 nan 8.230 nan 0.000 0.425 202 R N 3.263 123.835 120.500 0.121 0.000 2.439 202 R HA 0.409 4.749 4.340 -0.000 0.000 0.310 202 R C -1.286 175.138 176.300 0.207 0.000 0.955 202 R CA -0.468 55.674 56.100 0.070 0.000 0.853 202 R CB 1.454 31.589 30.300 -0.275 0.000 1.171 202 R HN 0.682 nan 8.270 nan 0.000 0.449 203 c N 6.877 125.620 118.600 0.237 0.000 2.255 203 c HA 0.580 5.149 4.570 -0.000 0.000 0.326 203 c C -0.988 173.102 174.090 -0.000 0.000 1.258 203 c CA -0.711 55.685 56.329 0.111 0.000 1.676 203 c CB -0.680 41.738 42.510 -0.152 0.000 2.314 203 c HN 0.883 nan 8.230 nan 0.000 0.509 204 W N 4.348 125.612 121.300 -0.059 0.000 2.496 204 W HA 0.607 5.266 4.660 -0.000 0.000 0.327 204 W C 0.048 176.620 176.519 0.088 0.000 1.086 204 W CA -0.536 56.828 57.345 0.033 0.000 1.222 204 W CB 1.301 30.679 29.460 -0.137 0.000 1.304 204 W HN 0.912 nan 8.180 nan 0.000 0.547 205 A N 4.133 127.191 122.820 0.397 0.000 2.363 205 A HA 0.726 5.046 4.320 -0.000 0.000 0.296 205 A C -1.595 176.343 177.584 0.589 0.000 1.237 205 A CA -0.509 51.738 52.037 0.349 0.000 0.773 205 A CB 0.243 19.281 19.000 0.064 0.000 1.153 205 A HN 0.482 nan 8.150 nan 0.000 0.473 206 L N 1.224 122.736 121.223 0.482 0.000 2.334 206 L HA 0.811 5.151 4.340 -0.000 0.000 0.273 206 L C 1.272 178.300 176.870 0.263 0.000 1.013 206 L CA 0.790 55.847 54.840 0.363 0.000 0.816 206 L CB 1.187 43.422 42.059 0.294 0.000 1.278 206 L HN 1.365 nan 8.230 nan 0.000 0.431 207 G N 1.897 110.757 108.800 0.100 0.000 2.143 207 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.248 207 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.248 207 G C 0.120 175.082 174.900 0.103 0.000 0.991 207 G CA 0.610 45.744 45.100 0.057 0.000 0.689 207 G HN 0.605 nan 8.290 nan 0.000 0.522 208 F N -1.172 118.832 119.950 0.090 0.000 2.378 208 F HA 0.829 5.356 4.527 -0.000 0.000 0.319 208 F C -0.012 175.983 175.800 0.325 0.000 1.155 208 F CA -1.976 56.037 58.000 0.023 0.000 1.157 208 F CB 0.807 39.586 39.000 -0.369 0.000 1.252 208 F HN 0.262 nan 8.300 nan 0.000 0.550 209 Y N 1.717 122.297 120.300 0.467 0.000 2.409 209 Y HA 0.362 4.912 4.550 -0.000 0.000 0.321 209 Y C -2.920 173.301 175.900 0.534 0.000 1.209 209 Y CA -2.220 56.186 58.100 0.509 0.000 1.086 209 Y CB 1.741 40.407 38.460 0.343 0.000 1.320 209 Y HN 0.522 nan 8.280 nan 0.000 0.440 210 P HA 0.158 nan 4.420 nan 0.000 0.282 210 P C -0.003 177.270 177.300 -0.045 0.000 1.286 210 P CA 0.653 63.411 63.100 -0.569 0.000 0.777 210 P CB 0.762 32.147 31.700 -0.525 0.000 1.184 211 A N -1.011 121.505 122.820 -0.505 0.000 2.066 211 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 211 A C 1.120 178.679 177.584 -0.041 0.000 1.157 211 A CA 0.800 52.485 52.037 -0.585 0.000 0.670 211 A CB -1.096 17.065 19.000 -1.398 0.000 0.804 211 A HN 0.617 nan 8.150 nan 0.000 0.453 212 E N 0.099 120.244 120.200 -0.091 0.000 2.493 212 E HA 0.364 4.714 4.350 -0.000 0.000 0.255 212 E C -0.539 176.058 176.600 -0.005 0.000 0.999 212 E CA 0.447 56.806 56.400 -0.068 0.000 0.934 212 E CB -0.078 29.549 29.700 -0.121 0.000 0.940 212 E HN 0.412 nan 8.360 nan 0.000 0.473 213 I N 3.295 123.824 120.570 -0.068 0.000 2.908 213 I HA 0.312 4.482 4.170 -0.000 0.000 0.300 213 I C -1.372 174.664 176.117 -0.134 0.000 1.385 213 I CA -0.450 60.757 61.300 -0.155 0.000 1.004 213 I CB 2.325 40.019 38.000 -0.511 0.000 1.309 213 I HN 0.510 nan 8.210 nan 0.000 0.449 214 T N 6.783 121.258 114.554 -0.132 0.000 2.809 214 T HA 0.558 4.908 4.350 -0.000 0.000 0.284 214 T C -0.667 173.962 174.700 -0.117 0.000 0.992 214 T CA -0.473 61.571 62.100 -0.094 0.000 0.957 214 T CB 1.100 69.938 68.868 -0.050 0.000 0.942 214 T HN 0.255 nan 8.240 nan 0.000 0.439 215 L N 4.169 125.331 121.223 -0.101 0.000 2.305 215 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 215 L C 0.029 176.861 176.870 -0.063 0.000 1.013 215 L CA -0.829 53.942 54.840 -0.115 0.000 0.819 215 L CB 1.504 43.492 42.059 -0.118 0.000 1.227 215 L HN 0.738 nan 8.230 nan 0.000 0.417 216 T N -1.833 112.685 114.554 -0.060 0.000 2.848 216 T HA 0.409 4.758 4.350 -0.000 0.000 0.285 216 T C -0.991 173.705 174.700 -0.008 0.000 0.995 216 T CA -0.645 61.469 62.100 0.024 0.000 0.970 216 T CB 1.193 70.109 68.868 0.081 0.000 0.976 216 T HN 0.328 nan 8.240 nan 0.000 0.441 217 W N 2.047 123.407 121.300 0.100 0.000 2.351 217 W HA 0.468 5.128 4.660 -0.000 0.000 0.311 217 W C 0.435 177.030 176.519 0.127 0.000 1.168 217 W CA -0.476 56.950 57.345 0.134 0.000 1.200 217 W CB 1.102 30.645 29.460 0.140 0.000 1.221 217 W HN 0.584 nan 8.180 nan 0.000 0.519 218 Q N 2.748 122.819 119.800 0.452 0.000 2.342 218 Q HA 0.506 4.846 4.340 -0.000 0.000 0.267 218 Q C -0.624 175.511 176.000 0.226 0.000 1.038 218 Q CA -1.219 54.734 55.803 0.250 0.000 0.832 218 Q CB 2.621 31.426 28.738 0.112 0.000 1.323 218 Q HN 0.356 nan 8.270 nan 0.000 0.448 219 R N 1.782 122.292 120.500 0.016 0.000 2.393 219 R HA 0.151 4.491 4.340 -0.000 0.000 0.315 219 R C -0.899 175.308 176.300 -0.154 0.000 0.952 219 R CA -0.122 55.816 56.100 -0.271 0.000 0.842 219 R CB 0.628 30.647 30.300 -0.469 0.000 1.163 219 R HN 0.682 nan 8.270 nan 0.000 0.450 220 D N 3.337 123.653 120.400 -0.141 0.000 3.039 220 D HA -0.219 4.421 4.640 -0.000 0.000 0.222 220 D C 0.744 177.022 176.300 -0.038 0.000 1.179 220 D CA 1.797 55.753 54.000 -0.073 0.000 0.880 220 D CB -1.004 39.750 40.800 -0.077 0.000 1.115 220 D HN 1.027 nan 8.370 nan 0.000 0.416 221 G N -0.952 107.834 108.800 -0.024 0.000 2.284 221 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 221 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 221 G C 0.034 174.914 174.900 -0.034 0.000 1.009 221 G CA 0.209 45.294 45.100 -0.025 0.000 0.625 221 G HN 0.357 nan 8.290 nan 0.000 0.501 222 E N 1.694 121.878 120.200 -0.026 0.000 2.319 222 E HA 0.515 4.865 4.350 -0.000 0.000 0.268 222 E C -0.849 175.756 176.600 0.009 0.000 1.050 222 E CA -0.308 56.081 56.400 -0.018 0.000 0.878 222 E CB 1.027 30.716 29.700 -0.018 0.000 1.066 222 E HN 0.392 nan 8.360 nan 0.000 0.406 223 D N 1.290 121.699 120.400 0.016 0.000 2.193 223 D HA 0.105 4.745 4.640 -0.000 0.000 0.249 223 D C 0.954 177.296 176.300 0.069 0.000 1.034 223 D CA -0.481 53.550 54.000 0.051 0.000 0.902 223 D CB 1.195 42.012 40.800 0.027 0.000 1.182 223 D HN 0.165 nan 8.370 nan 0.000 0.436 224 Q N 0.951 120.819 119.800 0.114 0.000 1.808 224 Q HA 0.092 4.432 4.340 -0.000 0.000 0.286 224 Q C 0.625 176.671 176.000 0.078 0.000 0.955 224 Q CA 0.813 56.679 55.803 0.106 0.000 0.877 224 Q CB -0.619 28.209 28.738 0.151 0.000 0.917 224 Q HN 0.664 nan 8.270 nan 0.000 0.436 225 T N -0.301 114.306 114.554 0.089 0.000 12.845 225 T HA -0.250 4.100 4.350 -0.000 0.000 0.408 225 T C 1.599 176.328 174.700 0.048 0.000 1.522 225 T CA 1.678 63.815 62.100 0.062 0.000 2.486 225 T CB -1.244 67.649 68.868 0.041 0.000 2.712 225 T HN 0.197 nan 8.240 nan 0.000 0.626 226 Q N 1.404 121.229 119.800 0.041 0.000 2.124 226 Q HA -0.008 4.332 4.340 -0.000 0.000 0.202 226 Q C 1.710 177.726 176.000 0.026 0.000 0.977 226 Q CA 1.973 57.792 55.803 0.028 0.000 0.850 226 Q CB -0.016 28.735 28.738 0.023 0.000 0.901 226 Q HN 0.654 nan 8.270 nan 0.000 0.429 227 D N -1.145 119.277 120.400 0.036 0.000 2.379 227 D HA 0.045 4.685 4.640 -0.000 0.000 0.208 227 D C -0.230 176.080 176.300 0.018 0.000 1.065 227 D CA 0.255 54.265 54.000 0.017 0.000 0.848 227 D CB 0.359 41.166 40.800 0.012 0.000 0.949 227 D HN 0.069 nan 8.370 nan 0.000 0.509 228 T N 1.315 115.908 114.554 0.065 0.000 2.851 228 T HA 0.104 4.453 4.350 -0.000 0.000 0.298 228 T C 0.303 175.049 174.700 0.076 0.000 0.977 228 T CA -0.127 62.040 62.100 0.111 0.000 1.126 228 T CB 1.714 70.694 68.868 0.188 0.000 0.916 228 T HN -0.036 nan 8.240 nan 0.000 0.529 229 E N 4.032 124.289 120.200 0.096 0.000 2.121 229 E HA 0.232 4.582 4.350 -0.000 0.000 0.255 229 E C -0.712 175.892 176.600 0.008 0.000 0.906 229 E CA -0.722 55.715 56.400 0.062 0.000 0.745 229 E CB 0.330 30.091 29.700 0.102 0.000 1.155 229 E HN 0.268 nan 8.360 nan 0.000 0.424 230 L N 3.541 124.709 121.223 -0.091 0.000 2.464 230 L HA 0.203 4.543 4.340 -0.000 0.000 0.264 230 L C 0.090 176.663 176.870 -0.494 0.000 1.199 230 L CA -0.198 54.495 54.840 -0.245 0.000 0.818 230 L CB 1.256 43.225 42.059 -0.151 0.000 1.102 230 L HN 0.389 nan 8.230 nan 0.000 0.473 231 V N -1.451 118.022 119.914 -0.735 0.000 2.815 231 V HA 0.543 4.662 4.120 -0.000 0.000 0.314 231 V C -0.035 175.839 176.094 -0.366 0.000 1.064 231 V CA -1.143 60.766 62.300 -0.653 0.000 0.952 231 V CB 1.536 32.760 31.823 -0.999 0.000 1.020 231 V HN 0.707 nan 8.190 nan 0.000 0.439 232 E N 1.583 121.645 120.200 -0.230 0.000 2.465 232 E HA 0.135 4.485 4.350 -0.000 0.000 0.260 232 E C 0.005 176.553 176.600 -0.087 0.000 0.980 232 E CA 0.099 56.423 56.400 -0.126 0.000 0.927 232 E CB 0.562 30.213 29.700 -0.081 0.000 0.934 232 E HN 0.840 nan 8.360 nan 0.000 0.459 233 T N 4.689 119.228 114.554 -0.026 0.000 2.905 233 T HA -0.019 4.331 4.350 -0.000 0.000 0.299 233 T C 0.327 175.088 174.700 0.102 0.000 1.024 233 T CA 0.443 62.588 62.100 0.074 0.000 1.151 233 T CB 0.043 68.969 68.868 0.096 0.000 0.987 233 T HN 0.416 nan 8.240 nan 0.000 0.535 234 R N 3.150 123.735 120.500 0.141 0.000 2.750 234 R HA 0.543 4.883 4.340 -0.000 0.000 0.281 234 R C -3.253 173.127 176.300 0.133 0.000 0.972 234 R CA -2.591 53.586 56.100 0.128 0.000 0.912 234 R CB 1.265 31.608 30.300 0.070 0.000 1.187 234 R HN 0.261 nan 8.270 nan 0.000 0.464 235 P HA 0.043 nan 4.420 nan 0.000 0.271 235 P C 0.001 177.204 177.300 -0.162 0.000 1.220 235 P CA 0.028 63.008 63.100 -0.201 0.000 0.768 235 P CB 1.397 33.005 31.700 -0.154 0.000 0.848 236 A N 3.300 125.973 122.820 -0.244 0.000 2.123 236 A HA 0.301 4.621 4.320 -0.000 0.000 0.214 236 A C 1.691 179.203 177.584 -0.120 0.000 1.152 236 A CA 1.223 53.179 52.037 -0.135 0.000 0.728 236 A CB -1.093 17.827 19.000 -0.133 0.000 0.814 236 A HN 0.679 nan 8.150 nan 0.000 0.464 237 G N 0.064 108.764 108.800 -0.166 0.000 2.194 237 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.236 237 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.236 237 G C 0.036 174.865 174.900 -0.119 0.000 0.987 237 G CA 0.557 45.584 45.100 -0.121 0.000 0.635 237 G HN 0.851 nan 8.290 nan 0.000 0.520 238 D N -0.432 119.884 120.400 -0.139 0.000 2.892 238 D HA 0.404 5.044 4.640 -0.000 0.000 0.291 238 D C 0.913 177.125 176.300 -0.147 0.000 1.341 238 D CA -0.820 53.109 54.000 -0.117 0.000 0.844 238 D CB -0.293 40.455 40.800 -0.088 0.000 1.093 238 D HN 0.463 nan 8.370 nan 0.000 0.480 239 R N -1.230 119.158 120.500 -0.186 0.000 3.422 239 R HA -0.138 4.202 4.340 -0.000 0.000 0.267 239 R C -0.637 175.521 176.300 -0.236 0.000 1.074 239 R CA 0.954 56.937 56.100 -0.195 0.000 0.718 239 R CB -2.408 27.811 30.300 -0.135 0.000 1.157 239 R HN 0.344 nan 8.270 nan 0.000 0.440 240 T N -0.861 113.453 114.554 -0.399 0.000 2.853 240 T HA 0.678 5.028 4.350 -0.000 0.000 0.311 240 T C -1.109 173.203 174.700 -0.645 0.000 1.307 240 T CA -0.563 61.346 62.100 -0.318 0.000 1.019 240 T CB 1.253 70.044 68.868 -0.129 0.000 1.264 240 T HN 0.126 nan 8.240 nan 0.000 0.497 241 F N 1.104 120.813 119.950 -0.402 0.000 2.594 241 F HA 0.725 5.252 4.527 -0.000 0.000 0.335 241 F C 0.500 175.693 175.800 -1.011 0.000 1.058 241 F CA -0.798 56.792 58.000 -0.684 0.000 0.981 241 F CB 1.684 40.249 39.000 -0.724 0.000 1.289 241 F HN 0.288 nan 8.300 nan 0.000 0.490 242 Q N 0.789 120.385 119.800 -0.339 0.000 2.416 242 Q HA 0.584 4.924 4.340 -0.000 0.000 0.281 242 Q C -1.514 174.699 176.000 0.354 0.000 1.067 242 Q CA -1.279 54.572 55.803 0.080 0.000 0.809 242 Q CB 3.795 32.644 28.738 0.185 0.000 1.418 242 Q HN 0.543 nan 8.270 nan 0.000 0.411 243 K N 1.512 122.212 120.400 0.499 0.000 2.572 243 K HA 0.440 4.760 4.320 -0.000 0.000 0.263 243 K C -1.928 174.781 176.600 0.181 0.000 0.932 243 K CA -0.590 55.833 56.287 0.227 0.000 0.838 243 K CB 1.792 34.420 32.500 0.213 0.000 1.366 243 K HN 0.711 nan 8.250 nan 0.000 0.425 244 W N 1.278 122.519 121.300 -0.098 0.000 2.902 244 W HA 0.851 5.511 4.660 -0.000 0.000 0.346 244 W C -1.738 174.670 176.519 -0.185 0.000 1.139 244 W CA -1.149 56.025 57.345 -0.285 0.000 1.139 244 W CB 1.401 30.370 29.460 -0.817 0.000 1.439 244 W HN 0.658 nan 8.180 nan 0.000 0.558 245 A N 1.288 124.321 122.820 0.355 0.000 2.398 245 A HA 0.810 5.130 4.320 -0.000 0.000 0.301 245 A C -1.320 176.651 177.584 0.645 0.000 1.041 245 A CA -0.592 51.679 52.037 0.389 0.000 0.711 245 A CB 1.197 20.319 19.000 0.203 0.000 1.240 245 A HN 1.155 nan 8.150 nan 0.000 0.420 246 A N 1.121 124.270 122.820 0.549 0.000 2.355 246 A HA 0.869 5.189 4.320 -0.000 0.000 0.324 246 A C -0.904 176.658 177.584 -0.037 0.000 1.117 246 A CA -0.675 51.506 52.037 0.240 0.000 0.785 246 A CB 1.631 20.707 19.000 0.126 0.000 1.254 246 A HN 2.049 nan 8.150 nan 0.000 0.453 247 V N 2.100 121.758 119.914 -0.426 0.000 2.841 247 V HA 0.581 4.701 4.120 -0.000 0.000 0.310 247 V C -1.120 174.672 176.094 -0.503 0.000 1.090 247 V CA -0.490 61.498 62.300 -0.520 0.000 0.930 247 V CB 2.216 33.542 31.823 -0.829 0.000 1.014 247 V HN 0.785 nan 8.190 nan 0.000 0.425 248 V N 6.798 126.500 119.914 -0.353 0.000 2.383 248 V HA 0.515 4.635 4.120 -0.000 0.000 0.275 248 V C -0.053 175.833 176.094 -0.346 0.000 1.036 248 V CA -0.023 62.093 62.300 -0.306 0.000 0.889 248 V CB 1.457 33.171 31.823 -0.181 0.000 0.985 248 V HN 0.884 nan 8.190 nan 0.000 0.459 249 V N 4.613 124.291 119.914 -0.392 0.000 2.680 249 V HA 0.722 4.842 4.120 -0.000 0.000 0.309 249 V C -2.596 173.411 176.094 -0.146 0.000 1.052 249 V CA -2.809 59.275 62.300 -0.360 0.000 0.908 249 V CB 2.002 33.399 31.823 -0.710 0.000 1.001 249 V HN 0.654 nan 8.190 nan 0.000 0.431 250 P HA 0.035 nan 4.420 nan 0.000 0.260 250 P C 0.364 177.692 177.300 0.047 0.000 1.185 250 P CA 0.655 63.761 63.100 0.010 0.000 0.763 250 P CB 0.594 32.310 31.700 0.028 0.000 0.776 251 S N 3.300 119.038 115.700 0.064 0.000 2.593 251 S HA 0.180 4.650 4.470 -0.000 0.000 0.300 251 S C 1.602 176.263 174.600 0.102 0.000 1.267 251 S CA 1.167 59.424 58.200 0.096 0.000 1.065 251 S CB -1.065 62.195 63.200 0.100 0.000 0.807 251 S HN 0.899 nan 8.310 nan 0.000 0.499 252 G N 4.096 112.967 108.800 0.118 0.000 2.279 252 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.223 252 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.223 252 G C 0.504 175.481 174.900 0.129 0.000 1.015 252 G CA 0.377 45.543 45.100 0.110 0.000 0.621 252 G HN 0.689 nan 8.290 nan 0.000 0.506 253 E N 1.080 121.369 120.200 0.148 0.000 2.463 253 E HA 0.084 4.434 4.350 -0.000 0.000 0.193 253 E C 1.999 178.776 176.600 0.295 0.000 1.041 253 E CA 0.347 56.861 56.400 0.191 0.000 0.879 253 E CB 0.074 29.893 29.700 0.198 0.000 0.997 253 E HN 0.737 nan 8.360 nan 0.000 0.478 254 E N 0.781 121.147 120.200 0.277 0.000 2.219 254 E HA -0.245 4.105 4.350 -0.000 0.000 0.198 254 E C 1.239 178.091 176.600 0.422 0.000 0.998 254 E CA 0.885 57.493 56.400 0.346 0.000 0.818 254 E CB -0.140 29.777 29.700 0.361 0.000 0.741 254 E HN 0.245 nan 8.360 nan 0.000 0.477 255 Q N 0.508 120.493 119.800 0.309 0.000 2.482 255 Q HA 0.061 4.401 4.340 -0.000 0.000 0.209 255 Q C 1.665 177.778 176.000 0.188 0.000 0.961 255 Q CA 0.425 56.370 55.803 0.236 0.000 0.945 255 Q CB -0.172 28.654 28.738 0.147 0.000 1.012 255 Q HN 0.390 nan 8.270 nan 0.000 0.515 256 R N -0.738 119.866 120.500 0.173 0.000 2.299 256 R HA 0.053 4.393 4.340 -0.000 0.000 0.197 256 R C -0.185 176.048 176.300 -0.112 0.000 0.971 256 R CA 0.224 56.308 56.100 -0.027 0.000 1.030 256 R CB 0.377 30.568 30.300 -0.181 0.000 0.932 256 R HN 0.141 nan 8.270 nan 0.000 0.477 257 Y N 0.221 120.638 120.300 0.195 0.000 2.335 257 Y HA 0.208 4.758 4.550 -0.000 0.000 0.338 257 Y C 0.244 176.434 175.900 0.484 0.000 0.977 257 Y CA -0.787 57.500 58.100 0.312 0.000 1.114 257 Y CB 1.919 40.488 38.460 0.182 0.000 1.182 257 Y HN -0.132 nan 8.280 nan 0.000 0.463 258 T N -0.544 114.352 114.554 0.571 0.000 2.841 258 T HA 0.379 4.728 4.350 -0.000 0.000 0.283 258 T C -0.724 174.032 174.700 0.093 0.000 1.000 258 T CA -0.838 61.467 62.100 0.343 0.000 0.977 258 T CB 1.048 70.023 68.868 0.178 0.000 0.979 258 T HN 0.752 nan 8.240 nan 0.000 0.446 259 c N 3.951 122.285 118.600 -0.444 0.000 2.415 259 c HA 0.562 5.132 4.570 -0.000 0.000 0.369 259 c C -0.030 173.898 174.090 -0.269 0.000 1.279 259 c CA -0.267 55.565 56.329 -0.827 0.000 1.886 259 c CB -1.486 40.295 42.510 -1.215 0.000 2.468 259 c HN 1.079 nan 8.230 nan 0.000 0.553 260 H N 3.834 122.733 119.070 -0.284 0.000 2.595 260 H HA 0.625 5.181 4.556 -0.000 0.000 0.313 260 H C -0.826 174.413 175.328 -0.147 0.000 1.023 260 H CA -0.180 55.779 56.048 -0.149 0.000 1.218 260 H CB 1.049 30.761 29.762 -0.083 0.000 1.403 260 H HN 0.548 nan 8.280 nan 0.000 0.477 261 V N 6.866 126.538 119.914 -0.404 0.000 2.417 261 V HA 0.294 4.414 4.120 -0.000 0.000 0.291 261 V C -0.514 175.373 176.094 -0.346 0.000 1.024 261 V CA -0.649 61.466 62.300 -0.309 0.000 0.861 261 V CB 1.348 33.044 31.823 -0.211 0.000 0.985 261 V HN 0.844 nan 8.190 nan 0.000 0.436 262 Q N 3.908 123.563 119.800 -0.242 0.000 2.375 262 Q HA 0.789 5.129 4.340 -0.000 0.000 0.271 262 Q C -1.342 174.620 176.000 -0.064 0.000 1.074 262 Q CA -0.931 54.778 55.803 -0.157 0.000 0.808 262 Q CB 3.085 31.743 28.738 -0.134 0.000 1.327 262 Q HN 0.886 nan 8.270 nan 0.000 0.441 263 H N -0.520 118.460 119.070 -0.151 0.000 3.094 263 H HA 0.083 4.639 4.556 -0.000 0.000 0.335 263 H C -0.085 175.199 175.328 -0.073 0.000 1.254 263 H CA -0.200 55.766 56.048 -0.137 0.000 1.240 263 H CB 2.010 31.665 29.762 -0.177 0.000 1.936 263 H HN 0.892 nan 8.280 nan 0.000 0.536 264 E N 2.442 122.232 120.200 -0.683 0.000 2.136 264 E HA -0.190 4.160 4.350 -0.000 0.000 0.202 264 E C 1.585 178.087 176.600 -0.165 0.000 1.019 264 E CA 1.917 58.074 56.400 -0.404 0.000 0.819 264 E CB -0.399 29.033 29.700 -0.447 0.000 0.739 264 E HN 0.791 nan 8.360 nan 0.000 0.458 265 G N -0.009 108.786 108.800 -0.008 0.000 2.650 265 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.214 265 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.214 265 G C 0.353 175.344 174.900 0.151 0.000 1.136 265 G CA -0.190 45.023 45.100 0.188 0.000 0.789 265 G HN 0.049 nan 8.290 nan 0.000 0.536 266 L N 1.211 122.515 121.223 0.135 0.000 2.281 266 L HA 0.367 4.706 4.340 -0.000 0.000 0.285 266 L C -1.035 175.850 176.870 0.025 0.000 1.074 266 L CA -2.266 52.615 54.840 0.068 0.000 0.817 266 L CB 1.657 43.742 42.059 0.045 0.000 1.168 266 L HN -0.101 nan 8.230 nan 0.000 0.434 267 P HA -0.080 nan 4.420 nan 0.000 0.217 267 P C -0.516 176.785 177.300 0.002 0.000 1.150 267 P CA 1.281 64.388 63.100 0.011 0.000 0.832 267 P CB 0.347 32.057 31.700 0.015 0.000 0.787 268 K N -1.537 118.862 120.400 -0.002 0.000 2.469 268 K HA 0.413 4.733 4.320 -0.000 0.000 0.254 268 K C -2.831 173.750 176.600 -0.031 0.000 0.939 268 K CA -2.417 53.865 56.287 -0.007 0.000 0.812 268 K CB 1.560 34.063 32.500 0.004 0.000 1.301 268 K HN -0.285 nan 8.250 nan 0.000 0.433 269 P HA -0.080 nan 4.420 nan 0.000 0.260 269 P C -0.893 176.312 177.300 -0.159 0.000 1.185 269 P CA -0.202 62.804 63.100 -0.156 0.000 0.763 269 P CB 0.295 31.904 31.700 -0.152 0.000 0.776 270 L N 4.500 125.609 121.223 -0.190 0.000 2.418 270 L HA 0.384 4.723 4.340 -0.000 0.000 0.265 270 L C 0.273 177.065 176.870 -0.130 0.000 1.143 270 L CA 0.869 55.639 54.840 -0.116 0.000 0.809 270 L CB 0.693 42.700 42.059 -0.086 0.000 1.124 270 L HN 0.299 nan 8.230 nan 0.000 0.456 271 T N 4.798 119.336 114.554 -0.026 0.000 2.879 271 T HA 0.715 5.065 4.350 -0.000 0.000 0.290 271 T C -1.035 173.678 174.700 0.022 0.000 0.993 271 T CA -0.353 61.763 62.100 0.027 0.000 0.975 271 T CB 1.079 70.004 68.868 0.095 0.000 0.981 271 T HN 0.294 nan 8.240 nan 0.000 0.439 272 L N 2.662 123.889 121.223 0.007 0.000 2.333 272 L HA 0.812 5.152 4.340 -0.000 0.000 0.263 272 L C 0.058 176.986 176.870 0.098 0.000 1.014 272 L CA -1.113 53.754 54.840 0.045 0.000 0.820 272 L CB 1.564 43.647 42.059 0.040 0.000 1.352 272 L HN 0.598 nan 8.230 nan 0.000 0.421 273 R N 0.223 120.824 120.500 0.168 0.000 2.888 273 R HA 0.393 4.733 4.340 -0.000 0.000 0.264 273 R C -1.242 175.271 176.300 0.355 0.000 1.045 273 R CA -0.775 55.494 56.100 0.283 0.000 0.962 273 R CB 1.512 31.947 30.300 0.224 0.000 1.210 273 R HN 0.850 nan 8.270 nan 0.000 0.479 274 W N 2.797 124.247 121.300 0.249 0.000 2.397 274 W HA 0.095 4.754 4.660 -0.000 0.000 0.327 274 W C -1.277 175.315 176.519 0.121 0.000 1.421 274 W CA 0.104 57.568 57.345 0.198 0.000 1.288 274 W CB 0.709 30.293 29.460 0.207 0.000 1.312 274 W HN 0.651 nan 8.180 nan 0.000 0.559 275 E N 7.238 127.236 120.200 -0.338 0.000 2.173 275 E HA 0.200 4.550 4.350 -0.000 0.000 0.249 275 E C -1.858 174.140 176.600 -1.004 0.000 0.923 275 E CA -1.667 54.406 56.400 -0.544 0.000 0.754 275 E CB 0.899 30.483 29.700 -0.193 0.000 1.177 275 E HN 0.297 nan 8.360 nan 0.000 0.430 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.416 63.100 -1.140 0.000 0.800 276 P CB 0.000 31.294 31.700 -0.677 0.000 0.726