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 3dbk_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEAGGPGGNQ KIGKYTYGSD YGPLIVNDRc EMDDGNVITV DMNSSTDDSK DATA SEQUENCE TTPFRFAcPT NTYKQVNGAY SPLNDAHFFG GVVFKLYRDW FGTSPLTHKL DATA SEQUENCE YMKVHYGRSV ENAYWDGTAM LFGDGATMFY PLVSLDVAAH EVSHGFTEQN DATA SEQUENCE SGLIYRGQSG GMNEAFSDMA GEAAEFYMRG KNDFLIGYDI KKGSGALRYM DATA SEQUENCE DQPSRDGRSI DNASQYYNGI DVHHSSGVYN RAFYLLANSP GWDTRKAFEV DATA SEQUENCE FVDANRYYWT ATSNYNSGAc GVIRSAQNRN YSAADVTRAF STVGVTcP 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 0.000 177.617 177.584 0.054 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 E N -0.139 120.100 120.200 0.065 0.000 2.179 2 E HA 0.670 4.948 4.350 -0.120 0.000 0.275 2 E C -0.070 176.605 176.600 0.124 0.000 0.945 2 E CA -0.370 56.090 56.400 0.101 0.000 0.792 2 E CB 2.101 31.858 29.700 0.095 0.000 1.125 2 E HN 1.079 nan 8.360 nan 0.000 0.397 3 A N 1.796 124.723 122.820 0.179 0.000 2.530 3 A HA 0.946 5.194 4.320 -0.120 0.000 0.288 3 A C -0.485 177.233 177.584 0.223 0.000 1.172 3 A CA -0.226 51.956 52.037 0.242 0.000 0.733 3 A CB 2.015 21.264 19.000 0.415 0.000 1.320 3 A HN 0.632 nan 8.150 nan 0.000 0.419 4 G N -2.177 106.752 108.800 0.215 0.000 2.788 4 G HA2 0.890 4.778 3.960 -0.120 0.000 0.293 4 G HA3 0.890 4.778 3.960 -0.120 0.000 0.293 4 G C -0.301 174.680 174.900 0.135 0.000 1.392 4 G CA -0.123 45.087 45.100 0.183 0.000 0.810 4 G HN 2.258 nan 8.290 nan 0.000 0.508 5 G N -0.997 107.889 108.800 0.143 0.000 2.352 5 G HA2 0.535 4.423 3.960 -0.120 0.000 0.302 5 G HA3 0.535 4.423 3.960 -0.120 0.000 0.302 5 G C -3.417 171.544 174.900 0.101 0.000 1.370 5 G CA -0.248 44.902 45.100 0.082 0.000 0.918 5 G HN 0.645 nan 8.290 nan 0.000 0.610 6 P HA 0.534 nan 4.420 nan 0.000 0.274 6 P C 0.320 177.595 177.300 -0.041 0.000 1.246 6 P CA 0.437 63.498 63.100 -0.066 0.000 0.795 6 P CB 1.805 33.449 31.700 -0.093 0.000 1.006 7 G N -1.709 106.906 108.800 -0.308 0.000 2.649 7 G HA2 0.638 4.526 3.960 -0.120 0.000 0.290 7 G HA3 0.638 4.526 3.960 -0.120 0.000 0.290 7 G C -0.471 173.872 174.900 -0.927 0.000 1.426 7 G CA -0.191 44.661 45.100 -0.412 0.000 0.794 7 G HN 0.802 nan 8.290 nan 0.000 0.483 8 G N -0.150 108.281 108.800 -0.614 0.000 2.627 8 G HA2 0.394 4.282 3.960 -0.120 0.000 0.214 8 G HA3 0.394 4.282 3.960 -0.120 0.000 0.214 8 G C -0.472 174.353 174.900 -0.126 0.000 1.331 8 G CA 0.649 45.536 45.100 -0.355 0.000 0.891 8 G HN 2.424 nan 8.290 nan 0.000 0.539 9 N N -2.378 116.239 118.700 -0.138 0.000 3.243 9 N HA 0.443 5.111 4.740 -0.120 0.000 0.280 9 N C 0.989 176.328 175.510 -0.286 0.000 1.545 9 N CA 0.177 52.957 53.050 -0.450 0.000 0.854 9 N CB 0.278 38.394 38.487 -0.619 0.000 1.612 9 N HN 0.976 nan 8.380 nan 0.000 0.577 10 Q N -0.785 118.759 119.800 -0.427 0.000 2.291 10 Q HA -0.076 4.192 4.340 -0.120 0.000 0.205 10 Q C 1.241 177.152 176.000 -0.148 0.000 0.970 10 Q CA 1.103 56.814 55.803 -0.153 0.000 0.876 10 Q CB 0.005 28.707 28.738 -0.058 0.000 0.935 10 Q HN 0.677 nan 8.270 nan 0.000 0.455 11 K N 1.691 121.873 120.400 -0.364 0.000 2.021 11 K HA -0.068 4.180 4.320 -0.120 0.000 0.205 11 K C 2.134 178.702 176.600 -0.054 0.000 1.047 11 K CA 1.295 57.476 56.287 -0.176 0.000 0.943 11 K CB -0.057 32.306 32.500 -0.228 0.000 0.725 11 K HN 0.459 nan 8.250 nan 0.000 0.439 12 I N -2.403 118.136 120.570 -0.051 0.000 3.226 12 I HA 0.296 4.394 4.170 -0.120 0.000 0.277 12 I C 0.561 176.753 176.117 0.125 0.000 1.243 12 I CA 0.259 61.612 61.300 0.089 0.000 1.459 12 I CB 0.120 38.208 38.000 0.146 0.000 1.093 12 I HN 0.256 nan 8.210 nan 0.000 0.453 13 G N 2.109 110.962 108.800 0.090 0.000 2.619 13 G HA2 -0.150 3.738 3.960 -0.120 0.000 0.686 13 G HA3 -0.150 3.738 3.960 -0.120 0.000 0.686 13 G C -0.899 174.060 174.900 0.098 0.000 1.256 13 G CA -0.425 44.740 45.100 0.109 0.000 0.826 13 G HN 0.511 nan 8.290 nan 0.000 0.619 14 K N 0.222 120.596 120.400 -0.043 0.000 2.143 14 K HA 0.747 4.995 4.320 -0.120 0.000 0.272 14 K C -0.090 176.383 176.600 -0.212 0.000 1.001 14 K CA -0.772 55.303 56.287 -0.353 0.000 0.915 14 K CB 0.681 32.660 32.500 -0.869 0.000 1.047 14 K HN 0.906 nan 8.250 nan 0.000 0.458 15 Y N -1.578 118.627 120.300 -0.159 0.000 2.677 15 Y HA 0.528 5.019 4.550 -0.097 0.000 0.334 15 Y C -1.116 174.638 175.900 -0.244 0.000 1.154 15 Y CA -1.202 56.794 58.100 -0.175 0.000 1.070 15 Y CB 1.398 39.817 38.460 -0.068 0.000 1.294 15 Y HN 0.330 nan 8.280 nan 0.000 0.475 16 T N 1.137 115.689 114.554 -0.004 0.000 2.879 16 T HA 0.380 4.658 4.350 -0.120 0.000 0.290 16 T C -1.426 173.205 174.700 -0.116 0.000 0.993 16 T CA -0.676 61.373 62.100 -0.085 0.000 0.975 16 T CB 0.373 69.203 68.868 -0.065 0.000 0.981 16 T HN 0.518 nan 8.240 nan 0.000 0.439 17 Y N 1.446 121.781 120.300 0.058 0.000 2.442 17 Y HA 0.405 4.884 4.550 -0.118 0.000 0.330 17 Y C 1.618 177.528 175.900 0.016 0.000 1.129 17 Y CA 1.058 59.150 58.100 -0.012 0.000 1.365 17 Y CB 0.780 39.195 38.460 -0.075 0.000 1.233 17 Y HN 1.040 nan 8.280 nan 0.000 0.529 18 G N 0.959 109.855 108.800 0.160 0.000 2.179 18 G HA2 -0.263 3.625 3.960 -0.120 0.000 0.220 18 G HA3 -0.263 3.625 3.960 -0.120 0.000 0.220 18 G C 0.619 175.547 174.900 0.047 0.000 0.990 18 G CA 0.410 45.578 45.100 0.113 0.000 0.646 18 G HN 0.639 nan 8.290 nan 0.000 0.517 19 S N -0.615 115.085 115.700 -0.000 0.000 3.889 19 S HA 0.197 4.595 4.470 -0.120 0.000 0.185 19 S C 1.243 175.766 174.600 -0.129 0.000 0.937 19 S CA 0.576 58.745 58.200 -0.051 0.000 0.985 19 S CB -0.007 63.159 63.200 -0.056 0.000 1.299 19 S HN 0.187 nan 8.310 nan 0.000 0.673 20 D N 0.179 120.448 120.400 -0.218 0.000 2.183 20 D HA 0.080 4.648 4.640 -0.120 0.000 0.203 20 D C -0.284 175.591 176.300 -0.709 0.000 0.969 20 D CA 1.336 55.060 54.000 -0.460 0.000 0.842 20 D CB 0.148 40.631 40.800 -0.529 0.000 0.957 20 D HN 0.284 nan 8.370 nan 0.000 0.484 21 Y N -0.314 119.859 120.300 -0.211 0.000 2.665 21 Y HA 0.487 4.960 4.550 -0.128 0.000 0.336 21 Y C 1.147 177.029 175.900 -0.030 0.000 1.085 21 Y CA -1.281 56.704 58.100 -0.191 0.000 1.096 21 Y CB 0.677 38.850 38.460 -0.479 0.000 1.301 21 Y HN -0.229 nan 8.280 nan 0.000 0.493 22 G N 1.384 110.374 108.800 0.317 0.000 2.750 22 G HA2 0.316 4.204 3.960 -0.120 0.000 0.250 22 G HA3 0.316 4.204 3.960 -0.120 0.000 0.250 22 G C -2.561 172.556 174.900 0.362 0.000 1.230 22 G CA -0.861 44.450 45.100 0.351 0.000 0.883 22 G HN 0.348 nan 8.290 nan 0.000 0.573 23 P HA 0.243 nan 4.420 nan 0.000 0.276 23 P C -0.312 177.165 177.300 0.296 0.000 1.252 23 P CA -0.441 62.816 63.100 0.262 0.000 0.802 23 P CB 1.176 32.989 31.700 0.188 0.000 1.035 24 L N 1.538 122.899 121.223 0.229 0.000 2.349 24 L HA 0.295 4.563 4.340 -0.120 0.000 0.275 24 L C 0.606 177.616 176.870 0.234 0.000 1.115 24 L CA -0.721 54.256 54.840 0.229 0.000 0.820 24 L CB 0.224 42.404 42.059 0.201 0.000 1.135 24 L HN 0.199 nan 8.230 nan 0.000 0.445 25 I N 4.480 125.184 120.570 0.223 0.000 2.312 25 I HA 0.320 4.418 4.170 -0.120 0.000 0.290 25 I C 0.268 176.528 176.117 0.239 0.000 1.008 25 I CA -0.248 61.154 61.300 0.171 0.000 1.226 25 I CB 1.229 39.275 38.000 0.076 0.000 1.371 25 I HN 0.301 nan 8.210 nan 0.000 0.468 26 V N 4.606 124.604 119.914 0.140 0.000 3.158 26 V HA 0.656 4.704 4.120 -0.120 0.000 0.315 26 V C -0.113 175.987 176.094 0.009 0.000 1.148 26 V CA -1.022 61.318 62.300 0.068 0.000 1.042 26 V CB 1.876 33.696 31.823 -0.005 0.000 1.101 26 V HN 0.841 nan 8.190 nan 0.000 0.448 27 N N -0.088 118.592 118.700 -0.034 0.000 2.495 27 N HA 0.203 4.871 4.740 -0.120 0.000 0.294 27 N C 0.304 175.774 175.510 -0.067 0.000 1.276 27 N CA 0.069 53.095 53.050 -0.040 0.000 0.973 27 N CB 0.663 39.128 38.487 -0.036 0.000 1.143 27 N HN 0.852 nan 8.380 nan 0.000 0.589 28 D N -0.361 120.006 120.400 -0.055 0.000 2.350 28 D HA -0.159 4.409 4.640 -0.120 0.000 0.216 28 D C 0.978 177.225 176.300 -0.089 0.000 0.968 28 D CA 0.891 54.854 54.000 -0.062 0.000 0.894 28 D CB -0.196 40.579 40.800 -0.042 0.000 0.909 28 D HN 0.487 nan 8.370 nan 0.000 0.520 29 R N -0.713 119.724 120.500 -0.105 0.000 2.334 29 R HA 0.182 4.450 4.340 -0.120 0.000 0.216 29 R C 0.577 176.748 176.300 -0.214 0.000 0.905 29 R CA 0.101 56.123 56.100 -0.130 0.000 1.064 29 R CB -0.274 29.963 30.300 -0.104 0.000 1.046 29 R HN 0.171 nan 8.270 nan 0.000 0.508 30 c N 2.206 120.652 118.600 -0.257 0.000 4.300 30 c HA -0.165 4.333 4.570 -0.120 0.000 0.304 30 c C -0.188 173.587 174.090 -0.525 0.000 1.367 30 c CA 0.339 56.388 56.329 -0.468 0.000 2.032 30 c CB -2.002 40.132 42.510 -0.627 0.000 1.285 30 c HN 0.505 nan 8.230 nan 0.000 0.737 31 E N -0.199 119.838 120.200 -0.272 0.000 2.202 31 E HA 0.461 4.739 4.350 -0.120 0.000 0.272 31 E C 0.144 176.686 176.600 -0.097 0.000 0.951 31 E CA -0.756 55.545 56.400 -0.165 0.000 0.813 31 E CB 0.870 30.510 29.700 -0.100 0.000 1.151 31 E HN 0.530 nan 8.360 nan 0.000 0.398 32 M N 2.885 122.448 119.600 -0.061 0.000 3.254 32 M HA 0.094 4.502 4.480 -0.120 0.000 0.257 32 M C -0.639 175.572 176.300 -0.149 0.000 1.490 32 M CA 0.321 55.422 55.300 -0.332 0.000 1.620 32 M CB -0.350 31.985 32.600 -0.443 0.000 1.157 32 M HN 0.241 nan 8.290 nan 0.000 0.541 33 D N 2.006 122.408 120.400 0.003 0.000 2.478 33 D HA 0.105 4.673 4.640 -0.120 0.000 0.240 33 D C -0.415 175.933 176.300 0.080 0.000 1.364 33 D CA -0.485 53.553 54.000 0.064 0.000 0.987 33 D CB 1.044 41.844 40.800 0.000 0.000 1.328 33 D HN 0.443 nan 8.370 nan 0.000 0.584 34 D N 2.506 122.963 120.400 0.094 0.000 2.368 34 D HA 0.257 4.825 4.640 -0.120 0.000 0.218 34 D C 1.448 177.693 176.300 -0.090 0.000 1.112 34 D CA 0.310 54.313 54.000 0.005 0.000 0.834 34 D CB 0.124 40.895 40.800 -0.048 0.000 0.953 34 D HN 0.625 nan 8.370 nan 0.000 0.505 35 G N 0.507 109.250 108.800 -0.094 0.000 2.234 35 G HA2 -0.314 3.574 3.960 -0.120 0.000 0.235 35 G HA3 -0.314 3.574 3.960 -0.120 0.000 0.235 35 G C 1.038 175.817 174.900 -0.201 0.000 0.997 35 G CA 0.284 45.314 45.100 -0.117 0.000 0.623 35 G HN 0.403 nan 8.290 nan 0.000 0.514 36 N N -0.928 117.574 118.700 -0.330 0.000 2.380 36 N HA 0.238 4.906 4.740 -0.120 0.000 0.227 36 N C 0.075 175.374 175.510 -0.351 0.000 1.139 36 N CA 0.933 53.681 53.050 -0.504 0.000 0.843 36 N CB 1.458 39.152 38.487 -1.323 0.000 1.327 36 N HN 0.349 nan 8.380 nan 0.000 0.470 37 V N 2.459 122.204 119.914 -0.281 0.000 2.604 37 V HA 0.534 4.582 4.120 -0.120 0.000 0.305 37 V C -0.426 175.642 176.094 -0.042 0.000 1.043 37 V CA -0.620 61.582 62.300 -0.163 0.000 0.888 37 V CB 2.557 34.259 31.823 -0.202 0.000 0.995 37 V HN -0.003 nan 8.190 nan 0.000 0.429 38 I N 3.082 123.593 120.570 -0.098 0.000 2.447 38 I HA 0.435 4.533 4.170 -0.120 0.000 0.287 38 I C -0.225 175.949 176.117 0.094 0.000 1.023 38 I CA -0.178 61.084 61.300 -0.063 0.000 1.083 38 I CB 2.302 40.077 38.000 -0.376 0.000 1.245 38 I HN 0.525 nan 8.210 nan 0.000 0.434 39 T N 5.667 120.325 114.554 0.175 0.000 2.771 39 T HA 0.509 4.787 4.350 -0.120 0.000 0.281 39 T C -0.245 174.583 174.700 0.214 0.000 0.982 39 T CA -0.443 61.780 62.100 0.205 0.000 0.978 39 T CB 1.736 70.722 68.868 0.197 0.000 0.930 39 T HN 0.155 nan 8.240 nan 0.000 0.447 40 V N 3.038 123.097 119.914 0.241 0.000 2.513 40 V HA 0.373 4.421 4.120 -0.120 0.000 0.299 40 V C -0.148 176.085 176.094 0.232 0.000 1.035 40 V CA -0.956 61.500 62.300 0.259 0.000 0.889 40 V CB 1.910 33.896 31.823 0.272 0.000 0.988 40 V HN 0.820 nan 8.190 nan 0.000 0.440 41 D N 4.583 125.145 120.400 0.270 0.000 2.380 41 D HA 0.237 4.805 4.640 -0.120 0.000 0.230 41 D C 0.823 177.283 176.300 0.267 0.000 1.154 41 D CA -0.328 53.833 54.000 0.269 0.000 0.859 41 D CB 1.151 42.143 40.800 0.319 0.000 1.045 41 D HN 0.310 nan 8.370 nan 0.000 0.495 42 M N 2.439 122.200 119.600 0.269 0.000 2.492 42 M HA -0.018 4.390 4.480 -0.120 0.000 0.262 42 M C 0.856 177.265 176.300 0.182 0.000 1.090 42 M CA 0.349 55.784 55.300 0.224 0.000 1.110 42 M CB -1.285 31.467 32.600 0.253 0.000 1.407 42 M HN 0.670 nan 8.290 nan 0.000 0.470 43 N N 1.389 120.218 118.700 0.215 0.000 2.727 43 N HA -0.223 4.445 4.740 -0.120 0.000 0.249 43 N C -0.511 175.048 175.510 0.081 0.000 1.048 43 N CA 0.405 53.537 53.050 0.137 0.000 0.714 43 N CB -0.299 38.263 38.487 0.125 0.000 0.959 43 N HN 0.327 nan 8.380 nan 0.000 0.544 44 S N -2.189 113.564 115.700 0.090 0.000 3.084 44 S HA -0.223 4.175 4.470 -0.120 0.000 0.277 44 S C 0.145 174.716 174.600 -0.049 0.000 1.295 44 S CA 1.224 59.435 58.200 0.019 0.000 1.170 44 S CB -1.202 62.000 63.200 0.005 0.000 1.412 44 S HN 0.804 nan 8.310 nan 0.000 0.669 45 S N 1.042 116.729 115.700 -0.021 0.000 2.632 45 S HA 0.554 4.952 4.470 -0.120 0.000 0.267 45 S C 1.140 175.643 174.600 -0.161 0.000 1.276 45 S CA 0.492 58.658 58.200 -0.056 0.000 0.998 45 S CB 1.171 64.378 63.200 0.011 0.000 0.953 45 S HN 0.690 nan 8.310 nan 0.000 0.547 46 T N -0.616 113.839 114.554 -0.165 0.000 3.145 46 T HA 0.225 4.503 4.350 -0.120 0.000 0.281 46 T C -0.221 174.494 174.700 0.025 0.000 1.003 46 T CA -0.443 61.535 62.100 -0.204 0.000 0.901 46 T CB -0.134 68.560 68.868 -0.290 0.000 1.112 46 T HN 0.505 nan 8.240 nan 0.000 0.535 47 D N 3.534 123.947 120.400 0.021 0.000 2.342 47 D HA 0.068 4.636 4.640 -0.120 0.000 0.260 47 D C 0.914 177.242 176.300 0.047 0.000 1.278 47 D CA -0.188 53.827 54.000 0.025 0.000 0.910 47 D CB 0.875 41.685 40.800 0.016 0.000 1.079 47 D HN 0.484 nan 8.370 nan 0.000 0.496 48 D N 1.061 121.476 120.400 0.025 0.000 2.309 48 D HA -0.214 4.354 4.640 -0.120 0.000 0.212 48 D C 1.487 177.765 176.300 -0.037 0.000 0.968 48 D CA 1.208 55.204 54.000 -0.007 0.000 0.882 48 D CB -0.160 40.608 40.800 -0.053 0.000 0.918 48 D HN 0.252 nan 8.370 nan 0.000 0.503 49 S N -0.717 114.967 115.700 -0.026 0.000 2.515 49 S HA -0.086 4.311 4.470 -0.120 0.000 0.231 49 S C 0.834 175.423 174.600 -0.018 0.000 0.987 49 S CA -0.213 57.965 58.200 -0.036 0.000 0.936 49 S CB -0.491 62.694 63.200 -0.025 0.000 0.766 49 S HN 0.146 nan 8.310 nan 0.000 0.528 50 K N 2.493 122.901 120.400 0.014 0.000 2.378 50 K HA 0.183 4.431 4.320 -0.120 0.000 0.288 50 K C 0.379 177.010 176.600 0.052 0.000 1.057 50 K CA 0.587 56.903 56.287 0.049 0.000 0.971 50 K CB 0.420 32.971 32.500 0.085 0.000 0.975 50 K HN 0.501 nan 8.250 nan 0.000 0.475 51 T N -2.024 112.567 114.554 0.062 0.000 3.262 51 T HA 0.039 4.317 4.350 -0.120 0.000 0.300 51 T C 0.289 175.113 174.700 0.208 0.000 0.959 51 T CA -0.535 61.628 62.100 0.104 0.000 0.936 51 T CB 0.264 69.101 68.868 -0.053 0.000 1.169 51 T HN 0.254 nan 8.240 nan 0.000 0.532 52 T N 5.181 119.830 114.554 0.158 0.000 2.814 52 T HA 0.397 4.675 4.350 -0.120 0.000 0.297 52 T C -2.604 172.200 174.700 0.173 0.000 0.956 52 T CA -0.736 61.450 62.100 0.144 0.000 1.123 52 T CB 0.842 69.770 68.868 0.099 0.000 0.902 52 T HN 0.144 nan 8.240 nan 0.000 0.528 53 P HA 0.145 nan 4.420 nan 0.000 0.271 53 P C -0.306 177.086 177.300 0.153 0.000 1.216 53 P CA -0.613 62.571 63.100 0.141 0.000 0.771 53 P CB 0.249 31.990 31.700 0.070 0.000 0.864 54 F N 4.165 124.157 119.950 0.070 0.000 2.578 54 F HA 0.136 4.590 4.527 -0.122 0.000 0.376 54 F C 0.799 176.665 175.800 0.111 0.000 1.085 54 F CA 0.254 58.312 58.000 0.097 0.000 1.260 54 F CB 0.276 39.348 39.000 0.121 0.000 1.095 54 F HN 0.192 nan 8.300 nan 0.000 0.573 55 R N 6.730 126.832 120.500 -0.662 0.000 2.599 55 R HA 0.605 4.873 4.340 -0.120 0.000 0.295 55 R C -1.519 174.410 176.300 -0.619 0.000 0.963 55 R CA -0.613 55.188 56.100 -0.498 0.000 0.883 55 R CB 1.195 31.312 30.300 -0.305 0.000 1.171 55 R HN 0.691 nan 8.270 nan 0.000 0.450 56 F N 0.537 120.204 119.950 -0.471 0.000 2.726 56 F HA 0.769 5.231 4.527 -0.108 0.000 0.324 56 F C -1.224 174.488 175.800 -0.147 0.000 1.140 56 F CA -1.502 56.308 58.000 -0.316 0.000 0.964 56 F CB 1.111 40.007 39.000 -0.173 0.000 1.399 56 F HN 0.462 nan 8.300 nan 0.000 0.491 57 A N 1.411 124.294 122.820 0.104 0.000 2.310 57 A HA 0.521 4.769 4.320 -0.120 0.000 0.300 57 A C -0.158 177.485 177.584 0.099 0.000 1.269 57 A CA -0.469 51.578 52.037 0.017 0.000 0.909 57 A CB -0.740 18.292 19.000 0.054 0.000 1.144 57 A HN 0.889 nan 8.150 nan 0.000 0.540 58 c N 3.610 122.152 118.600 -0.096 0.000 2.745 58 c HA 0.298 4.796 4.570 -0.120 0.000 0.387 58 c C 0.034 174.178 174.090 0.090 0.000 1.312 58 c CA -0.032 56.294 56.329 -0.005 0.000 2.204 58 c CB 0.183 42.615 42.510 -0.130 0.000 2.686 58 c HN 0.842 nan 8.230 nan 0.000 0.705 59 P HA 0.125 nan 4.420 nan 0.000 0.267 59 P C -0.277 177.215 177.300 0.320 0.000 1.289 59 P CA 0.470 63.685 63.100 0.191 0.000 0.866 59 P CB 0.220 31.992 31.700 0.120 0.000 1.309 60 T N 1.031 115.770 114.554 0.309 0.000 2.807 60 T HA 0.283 4.560 4.350 -0.120 0.000 0.279 60 T C -0.573 174.187 174.700 0.101 0.000 0.993 60 T CA -0.536 61.686 62.100 0.205 0.000 0.970 60 T CB 1.649 70.587 68.868 0.116 0.000 0.950 60 T HN 0.002 nan 8.240 nan 0.000 0.441 61 N N 1.487 120.065 118.700 -0.204 0.000 2.372 61 N HA 0.247 4.915 4.740 -0.120 0.000 0.285 61 N C 0.335 175.771 175.510 -0.124 0.000 1.008 61 N CA -0.525 52.277 53.050 -0.412 0.000 0.880 61 N CB 1.535 39.371 38.487 -1.085 0.000 1.239 61 N HN 0.702 nan 8.380 nan 0.000 0.484 62 T N -0.015 114.541 114.554 0.004 0.000 3.084 62 T HA 0.095 4.373 4.350 -0.120 0.000 0.270 62 T C 0.018 174.760 174.700 0.069 0.000 1.008 62 T CA -0.184 61.937 62.100 0.034 0.000 0.900 62 T CB -0.511 68.385 68.868 0.047 0.000 1.084 62 T HN 0.439 nan 8.240 nan 0.000 0.538 63 Y N 3.960 124.248 120.300 -0.021 0.000 2.436 63 Y HA 0.468 4.948 4.550 -0.117 0.000 0.343 63 Y C 0.222 176.068 175.900 -0.090 0.000 1.008 63 Y CA -0.673 57.414 58.100 -0.021 0.000 1.241 63 Y CB 0.404 38.910 38.460 0.075 0.000 1.153 63 Y HN 0.337 nan 8.280 nan 0.000 0.521 64 K N 3.967 124.146 120.400 -0.368 0.000 2.536 64 K HA 0.387 4.635 4.320 -0.120 0.000 0.269 64 K C -1.674 174.761 176.600 -0.276 0.000 0.965 64 K CA -1.193 54.758 56.287 -0.559 0.000 0.860 64 K CB 1.628 33.325 32.500 -1.338 0.000 1.423 64 K HN 0.567 nan 8.250 nan 0.000 0.438 65 Q N 1.572 121.255 119.800 -0.195 0.000 2.267 65 Q HA 0.443 4.711 4.340 -0.120 0.000 0.255 65 Q C -1.520 174.389 176.000 -0.151 0.000 0.923 65 Q CA -0.633 55.096 55.803 -0.122 0.000 0.925 65 Q CB 1.511 30.223 28.738 -0.044 0.000 1.195 65 Q HN 0.478 nan 8.270 nan 0.000 0.417 66 V N 4.786 124.625 119.914 -0.126 0.000 2.924 66 V HA 0.238 4.286 4.120 -0.120 0.000 0.300 66 V C -0.927 175.142 176.094 -0.043 0.000 1.227 66 V CA -0.428 61.818 62.300 -0.089 0.000 0.954 66 V CB 1.955 33.721 31.823 -0.096 0.000 1.055 66 V HN 1.065 nan 8.190 nan 0.000 0.429 67 N N 4.325 123.012 118.700 -0.023 0.000 2.707 67 N HA -0.151 4.517 4.740 -0.120 0.000 0.253 67 N C 0.975 176.533 175.510 0.079 0.000 0.998 67 N CA 2.115 55.174 53.050 0.016 0.000 0.751 67 N CB -1.054 37.454 38.487 0.034 0.000 0.920 67 N HN 2.369 nan 8.380 nan 0.000 0.539 68 G N -2.763 106.036 108.800 -0.001 0.000 2.179 68 G HA2 -0.052 3.836 3.960 -0.120 0.000 0.260 68 G HA3 -0.052 3.836 3.960 -0.120 0.000 0.260 68 G C 0.262 174.949 174.900 -0.354 0.000 0.977 68 G CA 0.747 45.825 45.100 -0.036 0.000 0.641 68 G HN 1.373 nan 8.290 nan 0.000 0.533 69 A N -0.980 121.651 122.820 -0.315 0.000 2.306 69 A HA 0.835 5.083 4.320 -0.120 0.000 0.330 69 A C 0.535 177.800 177.584 -0.531 0.000 1.146 69 A CA -0.202 51.573 52.037 -0.437 0.000 0.827 69 A CB 0.769 19.678 19.000 -0.151 0.000 1.178 69 A HN 0.433 nan 8.150 nan 0.000 0.490 70 Y N 0.570 120.795 120.300 -0.125 0.000 2.397 70 Y HA 0.276 4.803 4.550 -0.039 0.000 0.292 70 Y C 1.322 177.153 175.900 -0.116 0.000 1.115 70 Y CA 1.091 59.111 58.100 -0.133 0.000 1.208 70 Y CB 0.511 38.858 38.460 -0.187 0.000 1.046 70 Y HN 0.562 nan 8.280 nan 0.000 0.552 71 S N -0.747 114.955 115.700 0.003 0.000 2.465 71 S HA 0.263 4.661 4.470 -0.120 0.000 0.186 71 S C -2.654 171.922 174.600 -0.040 0.000 0.839 71 S CA -0.877 57.309 58.200 -0.022 0.000 1.037 71 S CB 0.335 63.527 63.200 -0.014 0.000 1.407 71 S HN -0.178 nan 8.310 nan 0.000 0.396 72 P HA -0.035 nan 4.420 nan 0.000 0.218 72 P C 1.505 178.694 177.300 -0.186 0.000 1.148 72 P CA 0.747 63.774 63.100 -0.121 0.000 0.822 72 P CB 0.155 31.751 31.700 -0.173 0.000 0.784 73 L N -0.966 120.141 121.223 -0.193 0.000 2.017 73 L HA -0.219 4.049 4.340 -0.120 0.000 0.208 73 L C 2.126 178.921 176.870 -0.124 0.000 1.073 73 L CA 1.767 56.489 54.840 -0.197 0.000 0.745 73 L CB -0.948 40.926 42.059 -0.308 0.000 0.894 73 L HN 0.048 nan 8.230 nan 0.000 0.432 74 N N -0.479 118.155 118.700 -0.110 0.000 2.084 74 N HA -0.204 4.464 4.740 -0.120 0.000 0.190 74 N C 1.380 176.758 175.510 -0.219 0.000 1.030 74 N CA 1.277 54.259 53.050 -0.114 0.000 0.849 74 N CB -0.059 38.429 38.487 0.002 0.000 1.012 74 N HN 0.306 nan 8.380 nan 0.000 0.423 75 D N 0.910 121.223 120.400 -0.146 0.000 2.097 75 D HA -0.097 4.471 4.640 -0.120 0.000 0.195 75 D C 1.960 178.028 176.300 -0.386 0.000 0.989 75 D CA 0.900 54.697 54.000 -0.338 0.000 0.827 75 D CB -0.343 40.392 40.800 -0.109 0.000 0.966 75 D HN 0.249 nan 8.370 nan 0.000 0.456 76 A N 0.292 122.990 122.820 -0.204 0.000 1.902 76 A HA -0.240 4.008 4.320 -0.120 0.000 0.217 76 A C 2.066 179.605 177.584 -0.074 0.000 1.181 76 A CA 1.950 53.873 52.037 -0.190 0.000 0.623 76 A CB -0.855 17.990 19.000 -0.258 0.000 0.818 76 A HN 0.281 nan 8.150 nan 0.000 0.443 77 H N -1.744 117.240 119.070 -0.144 0.000 2.321 77 H HA -0.110 4.373 4.556 -0.122 0.000 0.300 77 H C 1.680 176.935 175.328 -0.121 0.000 1.087 77 H CA 2.022 58.014 56.048 -0.093 0.000 1.319 77 H CB -0.443 29.285 29.762 -0.057 0.000 1.379 77 H HN 0.442 nan 8.280 nan 0.000 0.501 78 F N -0.087 119.612 119.950 -0.418 0.000 2.102 78 F HA -0.161 4.300 4.527 -0.110 0.000 0.298 78 F C 1.946 177.608 175.800 -0.230 0.000 1.105 78 F CA 1.569 59.274 58.000 -0.492 0.000 1.239 78 F CB -0.644 37.819 39.000 -0.895 0.000 0.991 78 F HN 0.186 nan 8.300 nan 0.000 0.474 79 F N -0.282 119.657 119.950 -0.018 0.000 2.234 79 F HA -0.074 4.382 4.527 -0.118 0.000 0.299 79 F C 2.599 178.321 175.800 -0.130 0.000 1.087 79 F CA 0.409 58.368 58.000 -0.068 0.000 1.340 79 F CB -1.033 37.959 39.000 -0.014 0.000 1.031 79 F HN 0.081 nan 8.300 nan 0.000 0.500 80 G N 0.239 109.058 108.800 0.031 0.000 2.422 80 G HA2 -0.189 3.698 3.960 -0.120 0.000 0.218 80 G HA3 -0.189 3.698 3.960 -0.120 0.000 0.218 80 G C 1.909 176.775 174.900 -0.056 0.000 1.146 80 G CA 0.845 45.949 45.100 0.007 0.000 0.769 80 G HN 0.458 nan 8.290 nan 0.000 0.547 81 G N 0.374 109.045 108.800 -0.215 0.000 2.418 81 G HA2 -0.121 3.767 3.960 -0.120 0.000 0.217 81 G HA3 -0.121 3.767 3.960 -0.120 0.000 0.217 81 G C 1.771 176.588 174.900 -0.138 0.000 1.158 81 G CA 1.158 46.115 45.100 -0.237 0.000 0.771 81 G HN 0.317 nan 8.290 nan 0.000 0.545 82 V N 0.595 120.393 119.914 -0.193 0.000 2.295 82 V HA -0.174 3.874 4.120 -0.120 0.000 0.246 82 V C 3.031 179.052 176.094 -0.121 0.000 1.049 82 V CA 1.526 63.766 62.300 -0.099 0.000 1.024 82 V CB -0.432 31.387 31.823 -0.006 0.000 0.648 82 V HN 0.247 nan 8.190 nan 0.000 0.447 83 V N -0.591 119.288 119.914 -0.059 0.000 2.343 83 V HA -0.272 3.776 4.120 -0.120 0.000 0.247 83 V C 2.146 178.254 176.094 0.024 0.000 1.051 83 V CA 2.415 64.691 62.300 -0.042 0.000 1.036 83 V CB -0.761 31.091 31.823 0.048 0.000 0.654 83 V HN 0.578 nan 8.190 nan 0.000 0.451 84 F N 1.117 121.018 119.950 -0.082 0.000 2.102 84 F HA -0.164 4.291 4.527 -0.120 0.000 0.298 84 F C 2.397 178.148 175.800 -0.082 0.000 1.105 84 F CA 1.825 59.789 58.000 -0.059 0.000 1.239 84 F CB -0.181 38.773 39.000 -0.077 0.000 0.991 84 F HN -0.013 nan 8.300 nan 0.000 0.474 85 K N 0.311 120.711 120.400 0.000 0.000 2.148 85 K HA -0.163 4.085 4.320 -0.120 0.000 0.204 85 K C 2.151 178.464 176.600 -0.478 0.000 1.050 85 K CA 1.458 57.676 56.287 -0.115 0.000 0.942 85 K CB -0.447 32.085 32.500 0.053 0.000 0.724 85 K HN 0.404 nan 8.250 nan 0.000 0.446 86 L N -0.009 120.696 121.223 -0.864 0.000 1.994 86 L HA -0.217 4.051 4.340 -0.120 0.000 0.208 86 L C 2.040 178.435 176.870 -0.792 0.000 1.071 86 L CA 1.490 55.460 54.840 -1.450 0.000 0.745 86 L CB -0.249 40.937 42.059 -1.455 0.000 0.892 86 L HN 0.123 nan 8.230 nan 0.000 0.431 87 Y N -0.121 119.919 120.300 -0.435 0.000 2.274 87 Y HA -0.231 4.246 4.550 -0.121 0.000 0.290 87 Y C 2.862 178.671 175.900 -0.152 0.000 1.145 87 Y CA 1.766 59.790 58.100 -0.127 0.000 1.203 87 Y CB -0.280 38.068 38.460 -0.187 0.000 0.984 87 Y HN 0.198 nan 8.280 nan 0.000 0.533 88 R N 0.449 120.828 120.500 -0.201 0.000 2.062 88 R HA -0.164 4.104 4.340 -0.120 0.000 0.231 88 R C 1.498 177.762 176.300 -0.060 0.000 1.136 88 R CA 2.114 58.107 56.100 -0.177 0.000 0.948 88 R CB -0.286 29.851 30.300 -0.273 0.000 0.845 88 R HN 0.219 nan 8.270 nan 0.000 0.430 89 D N -0.582 119.770 120.400 -0.080 0.000 2.117 89 D HA -0.171 4.397 4.640 -0.120 0.000 0.198 89 D C 1.630 178.018 176.300 0.146 0.000 0.982 89 D CA 1.044 55.082 54.000 0.062 0.000 0.828 89 D CB -0.245 40.655 40.800 0.166 0.000 0.967 89 D HN 0.368 nan 8.370 nan 0.000 0.464 90 W N -0.697 120.392 121.300 -0.352 0.000 2.640 90 W HA 0.167 4.756 4.660 -0.119 0.000 0.268 90 W C 1.166 177.111 176.519 -0.958 0.000 1.263 90 W CA -0.017 56.894 57.345 -0.724 0.000 1.344 90 W CB -0.574 28.203 29.460 -1.138 0.000 1.093 90 W HN -0.055 nan 8.180 nan 0.000 0.603 91 F N -0.786 119.275 119.950 0.184 0.000 2.798 91 F HA 0.428 4.883 4.527 -0.121 0.000 0.328 91 F C 1.743 177.605 175.800 0.103 0.000 1.098 91 F CA -0.107 57.970 58.000 0.128 0.000 1.172 91 F CB -0.313 38.750 39.000 0.105 0.000 1.072 91 F HN -0.089 nan 8.300 nan 0.000 0.555 92 G N 1.785 110.686 108.800 0.169 0.000 2.305 92 G HA2 -0.183 3.705 3.960 -0.120 0.000 0.287 92 G HA3 -0.183 3.705 3.960 -0.120 0.000 0.287 92 G C 0.152 175.121 174.900 0.115 0.000 1.036 92 G CA 0.928 46.098 45.100 0.116 0.000 0.887 92 G HN 0.534 nan 8.290 nan 0.000 0.505 93 T N -1.719 112.904 114.554 0.115 0.000 2.840 93 T HA 0.628 4.906 4.350 -0.120 0.000 0.317 93 T C 0.056 174.742 174.700 -0.023 0.000 1.401 93 T CA 0.651 62.800 62.100 0.081 0.000 1.028 93 T CB 1.634 70.596 68.868 0.157 0.000 1.317 93 T HN 1.029 nan 8.240 nan 0.000 0.495 94 S N 1.886 117.546 115.700 -0.067 0.000 2.601 94 S HA 0.457 4.855 4.470 -0.120 0.000 0.271 94 S C -1.273 173.232 174.600 -0.158 0.000 1.305 94 S CA -1.433 56.657 58.200 -0.183 0.000 1.022 94 S CB 0.961 64.180 63.200 0.031 0.000 0.940 94 S HN 0.634 nan 8.310 nan 0.000 0.525 95 P HA 0.080 nan 4.420 nan 0.000 0.221 95 P C -0.155 177.026 177.300 -0.199 0.000 1.150 95 P CA 0.833 63.579 63.100 -0.588 0.000 0.800 95 P CB 0.086 31.293 31.700 -0.822 0.000 0.787 96 L N -1.220 119.909 121.223 -0.157 0.000 2.309 96 L HA 0.336 4.604 4.340 -0.120 0.000 0.261 96 L C 1.524 178.293 176.870 -0.168 0.000 1.021 96 L CA -0.590 54.115 54.840 -0.226 0.000 0.823 96 L CB 1.797 43.628 42.059 -0.380 0.000 1.366 96 L HN -0.319 nan 8.230 nan 0.000 0.423 97 T N -4.029 110.420 114.554 -0.175 0.000 3.148 97 T HA 0.077 4.355 4.350 -0.120 0.000 0.253 97 T C 0.381 175.134 174.700 0.088 0.000 1.134 97 T CA 0.376 62.472 62.100 -0.007 0.000 1.051 97 T CB -0.627 68.284 68.868 0.072 0.000 0.959 97 T HN 0.707 nan 8.240 nan 0.000 0.525 98 H N -1.165 117.991 119.070 0.143 0.000 2.959 98 H HA 0.576 5.059 4.556 -0.121 0.000 0.296 98 H C -1.065 174.373 175.328 0.182 0.000 1.421 98 H CA -1.253 54.894 56.048 0.165 0.000 1.206 98 H CB 0.843 30.719 29.762 0.191 0.000 1.891 98 H HN -0.072 nan 8.280 nan 0.000 0.573 99 K N 0.545 121.159 120.400 0.356 0.000 2.319 99 K HA 0.167 4.415 4.320 -0.120 0.000 0.265 99 K C -0.501 176.249 176.600 0.250 0.000 1.000 99 K CA -0.508 55.886 56.287 0.178 0.000 0.943 99 K CB 0.465 32.978 32.500 0.022 0.000 0.950 99 K HN 0.150 nan 8.250 nan 0.000 0.485 100 L N 3.373 124.643 121.223 0.078 0.000 2.278 100 L HA 0.181 4.449 4.340 -0.120 0.000 0.287 100 L C -0.800 176.116 176.870 0.076 0.000 1.072 100 L CA 0.272 55.210 54.840 0.163 0.000 0.819 100 L CB -0.123 42.008 42.059 0.121 0.000 1.176 100 L HN 0.389 nan 8.230 nan 0.000 0.435 101 Y N 4.206 124.661 120.300 0.259 0.000 2.369 101 Y HA 0.445 4.922 4.550 -0.120 0.000 0.337 101 Y C 0.074 176.131 175.900 0.261 0.000 0.961 101 Y CA -0.734 57.499 58.100 0.223 0.000 1.186 101 Y CB 1.152 39.718 38.460 0.178 0.000 1.139 101 Y HN 0.372 nan 8.280 nan 0.000 0.494 102 M N 4.876 124.699 119.600 0.371 0.000 2.055 102 M HA 0.275 4.683 4.480 -0.120 0.000 0.347 102 M C -0.728 175.810 176.300 0.397 0.000 1.123 102 M CA -0.467 55.102 55.300 0.450 0.000 1.035 102 M CB 0.662 33.458 32.600 0.326 0.000 1.484 102 M HN 0.499 nan 8.290 nan 0.000 0.428 103 K N 3.057 123.698 120.400 0.402 0.000 2.268 103 K HA 0.547 4.795 4.320 -0.120 0.000 0.276 103 K C -0.488 176.329 176.600 0.362 0.000 1.080 103 K CA -0.401 56.074 56.287 0.314 0.000 0.910 103 K CB 1.284 33.919 32.500 0.225 0.000 1.163 103 K HN 0.376 nan 8.250 nan 0.000 0.465 104 V N 2.801 122.863 119.914 0.247 0.000 2.837 104 V HA 0.129 4.177 4.120 -0.120 0.000 0.310 104 V C 0.596 176.733 176.094 0.071 0.000 1.059 104 V CA -0.664 61.682 62.300 0.075 0.000 1.004 104 V CB 0.950 32.640 31.823 -0.222 0.000 1.045 104 V HN 0.883 nan 8.190 nan 0.000 0.465 105 H N 0.005 119.197 119.070 0.203 0.000 2.839 105 H HA -0.212 4.269 4.556 -0.124 0.000 0.298 105 H C -0.390 175.048 175.328 0.184 0.000 1.224 105 H CA 0.651 56.788 56.048 0.149 0.000 1.144 105 H CB -1.715 28.102 29.762 0.092 0.000 1.372 105 H HN 0.721 nan 8.280 nan 0.000 0.408 106 Y N 1.656 122.070 120.300 0.190 0.000 2.436 106 Y HA 0.380 4.857 4.550 -0.122 0.000 0.336 106 Y C 1.285 177.267 175.900 0.137 0.000 1.049 106 Y CA 1.297 59.489 58.100 0.154 0.000 1.294 106 Y CB 0.416 38.965 38.460 0.148 0.000 1.179 106 Y HN 0.669 nan 8.280 nan 0.000 0.520 107 G N 5.532 114.016 108.800 -0.526 0.000 2.752 107 G HA2 -0.263 3.625 3.960 -0.120 0.000 0.234 107 G HA3 -0.263 3.625 3.960 -0.120 0.000 0.234 107 G C -0.879 173.954 174.900 -0.111 0.000 1.367 107 G CA -0.451 44.403 45.100 -0.410 0.000 0.879 107 G HN 0.882 nan 8.290 nan 0.000 0.563 108 R N 0.034 120.490 120.500 -0.072 0.000 2.215 108 R HA 0.549 4.817 4.340 -0.120 0.000 0.337 108 R C 0.743 177.056 176.300 0.022 0.000 1.010 108 R CA 0.348 56.439 56.100 -0.015 0.000 0.871 108 R CB 0.767 31.054 30.300 -0.022 0.000 1.134 108 R HN 1.050 nan 8.270 nan 0.000 0.477 109 S N 0.490 116.216 115.700 0.044 0.000 3.559 109 S HA -0.125 4.273 4.470 -0.120 0.000 0.369 109 S C 0.304 174.957 174.600 0.089 0.000 0.987 109 S CA 0.348 58.584 58.200 0.061 0.000 1.187 109 S CB -1.147 62.075 63.200 0.036 0.000 0.914 109 S HN 0.416 nan 8.310 nan 0.000 0.480 110 V N 2.117 122.104 119.914 0.122 0.000 2.479 110 V HA 0.064 4.112 4.120 -0.120 0.000 0.281 110 V C 1.131 177.320 176.094 0.160 0.000 1.031 110 V CA 0.178 62.578 62.300 0.167 0.000 1.038 110 V CB 0.887 32.871 31.823 0.269 0.000 0.981 110 V HN 0.390 nan 8.190 nan 0.000 0.478 111 E N 5.100 125.401 120.200 0.167 0.000 2.392 111 E HA 0.269 4.546 4.350 -0.120 0.000 0.307 111 E C -0.215 176.433 176.600 0.080 0.000 1.505 111 E CA -0.049 56.500 56.400 0.248 0.000 1.716 111 E CB 0.058 29.946 29.700 0.314 0.000 1.450 111 E HN 0.623 nan 8.360 nan 0.000 0.484 112 N N 0.107 118.731 118.700 -0.127 0.000 3.356 112 N HA 0.460 5.128 4.740 -0.120 0.000 0.246 112 N C -1.925 173.266 175.510 -0.532 0.000 1.480 112 N CA -0.379 52.417 53.050 -0.423 0.000 0.877 112 N CB 1.751 39.947 38.487 -0.485 0.000 1.431 112 N HN 0.127 nan 8.380 nan 0.000 0.500 113 A N 0.446 122.796 122.820 -0.784 0.000 2.539 113 A HA 0.831 5.079 4.320 -0.120 0.000 0.296 113 A C -1.989 175.118 177.584 -0.794 0.000 1.073 113 A CA -0.321 51.331 52.037 -0.641 0.000 0.700 113 A CB 1.180 20.008 19.000 -0.287 0.000 1.296 113 A HN 0.513 nan 8.150 nan 0.000 0.405 114 Y N -0.899 119.245 120.300 -0.260 0.000 2.655 114 Y HA 0.654 5.132 4.550 -0.120 0.000 0.336 114 Y C -0.707 175.171 175.900 -0.036 0.000 1.154 114 Y CA -0.948 57.086 58.100 -0.110 0.000 1.055 114 Y CB 1.441 39.792 38.460 -0.183 0.000 1.295 114 Y HN 0.849 nan 8.280 nan 0.000 0.465 115 W N 4.288 125.658 121.300 0.117 0.000 2.411 115 W HA 0.303 4.890 4.660 -0.122 0.000 0.317 115 W C -0.922 175.610 176.519 0.022 0.000 1.030 115 W CA -0.780 56.610 57.345 0.076 0.000 1.239 115 W CB 1.759 31.317 29.460 0.165 0.000 1.304 115 W HN 0.860 nan 8.180 nan 0.000 0.437 116 D N 3.002 122.971 120.400 -0.719 0.000 2.368 116 D HA 0.208 4.776 4.640 -0.120 0.000 0.218 116 D C 1.455 177.247 176.300 -0.847 0.000 1.112 116 D CA 0.333 53.941 54.000 -0.653 0.000 0.834 116 D CB 0.244 40.771 40.800 -0.455 0.000 0.953 116 D HN 0.740 nan 8.370 nan 0.000 0.505 117 G N -0.152 107.658 108.800 -1.649 0.000 2.213 117 G HA2 -0.320 3.568 3.960 -0.120 0.000 0.226 117 G HA3 -0.320 3.568 3.960 -0.120 0.000 0.226 117 G C 1.064 175.505 174.900 -0.765 0.000 0.992 117 G CA 0.856 45.396 45.100 -0.934 0.000 0.632 117 G HN 0.732 nan 8.290 nan 0.000 0.511 118 T N -3.882 110.112 114.554 -0.934 0.000 3.098 118 T HA 0.750 5.028 4.350 -0.120 0.000 0.256 118 T C 0.801 175.375 174.700 -0.210 0.000 0.921 118 T CA 1.682 63.519 62.100 -0.438 0.000 0.916 118 T CB 0.605 69.266 68.868 -0.346 0.000 1.246 118 T HN 1.938 nan 8.240 nan 0.000 0.511 119 A N 0.838 123.444 122.820 -0.357 0.000 2.583 119 A HA 0.856 5.104 4.320 -0.120 0.000 0.289 119 A C -1.726 175.902 177.584 0.074 0.000 1.151 119 A CA -1.005 51.067 52.037 0.059 0.000 0.695 119 A CB 1.235 20.270 19.000 0.059 0.000 1.290 119 A HN 0.213 nan 8.150 nan 0.000 0.419 120 M N 0.880 120.615 119.600 0.226 0.000 2.205 120 M HA 0.549 4.957 4.480 -0.120 0.000 0.344 120 M C -0.925 175.211 176.300 -0.274 0.000 1.085 120 M CA 0.196 55.527 55.300 0.052 0.000 1.001 120 M CB 1.012 33.752 32.600 0.233 0.000 1.626 120 M HN 0.464 nan 8.290 nan 0.000 0.442 121 L N 3.699 124.596 121.223 -0.544 0.000 2.329 121 L HA 0.678 4.946 4.340 -0.120 0.000 0.279 121 L C -1.263 175.163 176.870 -0.739 0.000 1.014 121 L CA -0.478 54.041 54.840 -0.535 0.000 0.814 121 L CB 0.990 42.629 42.059 -0.700 0.000 1.257 121 L HN 0.530 nan 8.230 nan 0.000 0.424 122 F N 0.528 120.514 119.950 0.060 0.000 2.499 122 F HA 0.576 5.033 4.527 -0.116 0.000 0.333 122 F C 0.844 176.725 175.800 0.135 0.000 1.138 122 F CA -0.682 57.351 58.000 0.056 0.000 0.945 122 F CB 1.827 40.846 39.000 0.031 0.000 1.181 122 F HN 0.475 nan 8.300 nan 0.000 0.435 123 G N 1.072 110.026 108.800 0.257 0.000 2.599 123 G HA2 0.170 4.058 3.960 -0.120 0.000 0.264 123 G HA3 0.170 4.058 3.960 -0.120 0.000 0.264 123 G C 0.167 175.187 174.900 0.199 0.000 1.200 123 G CA -0.454 44.802 45.100 0.260 0.000 0.896 123 G HN 0.615 nan 8.290 nan 0.000 0.536 124 D N -0.177 120.337 120.400 0.190 0.000 2.349 124 D HA 0.207 4.775 4.640 -0.120 0.000 0.215 124 D C 1.735 178.117 176.300 0.137 0.000 1.016 124 D CA 1.195 55.295 54.000 0.168 0.000 0.870 124 D CB 0.210 41.110 40.800 0.166 0.000 0.917 124 D HN 0.861 nan 8.370 nan 0.000 0.524 125 G N 0.416 109.302 108.800 0.143 0.000 2.698 125 G HA2 0.020 3.908 3.960 -0.120 0.000 0.233 125 G HA3 0.020 3.908 3.960 -0.120 0.000 0.233 125 G C 0.284 175.237 174.900 0.089 0.000 1.352 125 G CA 0.159 45.354 45.100 0.158 0.000 0.879 125 G HN 0.595 nan 8.290 nan 0.000 0.567 126 A N -3.635 119.210 122.820 0.043 0.000 1.508 126 A HA 0.748 4.996 4.320 -0.120 0.000 0.143 126 A C 1.905 179.437 177.584 -0.087 0.000 1.532 126 A CA 1.439 53.468 52.037 -0.014 0.000 2.572 126 A CB -0.634 18.366 19.000 0.001 0.000 2.693 126 A HN 2.426 nan 8.150 nan 0.000 1.315 127 T N -2.273 112.217 114.554 -0.107 0.000 3.023 127 T HA 0.211 4.489 4.350 -0.120 0.000 0.249 127 T C 1.815 176.368 174.700 -0.245 0.000 1.050 127 T CA 1.311 63.315 62.100 -0.161 0.000 1.088 127 T CB 0.051 68.847 68.868 -0.119 0.000 0.946 127 T HN 0.306 nan 8.240 nan 0.000 0.480 128 M N -0.089 119.340 119.600 -0.284 0.000 2.287 128 M HA 0.377 4.785 4.480 -0.120 0.000 0.266 128 M C -0.768 175.097 176.300 -0.726 0.000 1.079 128 M CA 0.983 55.956 55.300 -0.545 0.000 1.146 128 M CB 0.339 32.518 32.600 -0.702 0.000 1.374 128 M HN 0.167 nan 8.290 nan 0.000 0.435 129 F N -1.653 118.208 119.950 -0.149 0.000 2.603 129 F HA 0.437 4.890 4.527 -0.123 0.000 0.317 129 F C -0.625 175.065 175.800 -0.183 0.000 1.066 129 F CA -1.269 56.649 58.000 -0.137 0.000 0.941 129 F CB 0.766 39.741 39.000 -0.042 0.000 1.291 129 F HN -0.159 nan 8.300 nan 0.000 0.472 130 Y N 0.592 121.002 120.300 0.183 0.000 2.340 130 Y HA 0.369 4.849 4.550 -0.116 0.000 0.327 130 Y C -2.021 173.932 175.900 0.088 0.000 1.321 130 Y CA -1.976 56.167 58.100 0.072 0.000 1.433 130 Y CB 0.201 38.671 38.460 0.017 0.000 1.373 130 Y HN 0.260 nan 8.280 nan 0.000 0.538 131 P HA -0.061 nan 4.420 nan 0.000 0.261 131 P C -0.955 176.420 177.300 0.125 0.000 1.173 131 P CA 0.421 63.608 63.100 0.146 0.000 0.760 131 P CB 0.257 32.019 31.700 0.103 0.000 0.783 132 L N 4.579 125.861 121.223 0.097 0.000 2.437 132 L HA 0.043 4.311 4.340 -0.120 0.000 0.243 132 L C 0.564 177.496 176.870 0.104 0.000 1.346 132 L CA 0.730 55.604 54.840 0.056 0.000 1.233 132 L CB -0.421 41.603 42.059 -0.058 0.000 1.436 132 L HN 0.173 nan 8.230 nan 0.000 0.416 133 V N -0.748 119.186 119.914 0.034 0.000 2.778 133 V HA 0.179 4.226 4.120 -0.120 0.000 0.356 133 V C 0.773 176.946 176.094 0.132 0.000 1.283 133 V CA -0.234 62.026 62.300 -0.067 0.000 1.247 133 V CB 0.076 31.816 31.823 -0.137 0.000 1.408 133 V HN 0.646 nan 8.190 nan 0.000 0.620 134 S N 0.071 115.818 115.700 0.078 0.000 2.632 134 S HA 0.402 4.800 4.470 -0.120 0.000 0.267 134 S C 1.003 175.444 174.600 -0.266 0.000 1.276 134 S CA -0.417 57.789 58.200 0.011 0.000 0.998 134 S CB 1.783 64.973 63.200 -0.017 0.000 0.953 134 S HN 0.205 nan 8.310 nan 0.000 0.547 135 L N 1.170 121.886 121.223 -0.845 0.000 2.046 135 L HA -0.070 4.197 4.340 -0.120 0.000 0.208 135 L C 1.995 178.643 176.870 -0.370 0.000 1.077 135 L CA 2.518 56.776 54.840 -0.971 0.000 0.747 135 L CB -1.310 40.067 42.059 -1.137 0.000 0.896 135 L HN 0.936 nan 8.230 nan 0.000 0.432 136 D N -1.445 118.803 120.400 -0.252 0.000 2.219 136 D HA -0.144 4.424 4.640 -0.120 0.000 0.205 136 D C 1.957 178.232 176.300 -0.042 0.000 0.970 136 D CA 1.357 55.273 54.000 -0.140 0.000 0.851 136 D CB -0.840 39.895 40.800 -0.109 0.000 0.943 136 D HN 0.291 nan 8.370 nan 0.000 0.488 137 V N 1.030 120.932 119.914 -0.020 0.000 2.379 137 V HA -0.091 3.957 4.120 -0.120 0.000 0.245 137 V C 2.786 179.023 176.094 0.238 0.000 1.044 137 V CA 1.479 63.827 62.300 0.079 0.000 1.036 137 V CB -0.819 31.044 31.823 0.066 0.000 0.664 137 V HN 0.367 nan 8.190 nan 0.000 0.453 138 A N 0.297 123.219 122.820 0.170 0.000 1.883 138 A HA -0.161 4.087 4.320 -0.120 0.000 0.217 138 A C 2.420 180.131 177.584 0.212 0.000 1.186 138 A CA 2.231 54.420 52.037 0.254 0.000 0.624 138 A CB -0.810 18.247 19.000 0.094 0.000 0.822 138 A HN 0.562 nan 8.150 nan 0.000 0.444 139 A N -1.215 121.647 122.820 0.071 0.000 1.930 139 A HA -0.150 4.098 4.320 -0.120 0.000 0.217 139 A C 1.975 179.574 177.584 0.024 0.000 1.175 139 A CA 1.987 54.032 52.037 0.013 0.000 0.627 139 A CB -0.880 18.049 19.000 -0.119 0.000 0.815 139 A HN 0.803 nan 8.150 nan 0.000 0.443 140 H N -0.239 118.807 119.070 -0.041 0.000 2.290 140 H HA -0.127 4.357 4.556 -0.120 0.000 0.298 140 H C 2.008 177.317 175.328 -0.032 0.000 1.087 140 H CA 1.999 58.001 56.048 -0.077 0.000 1.291 140 H CB 0.147 29.884 29.762 -0.041 0.000 1.369 140 H HN 0.386 nan 8.280 nan 0.000 0.492 141 E N 0.093 120.481 120.200 0.313 0.000 2.047 141 E HA -0.107 4.171 4.350 -0.120 0.000 0.191 141 E C 2.640 179.370 176.600 0.217 0.000 0.987 141 E CA 1.002 57.607 56.400 0.342 0.000 0.799 141 E CB -0.615 29.244 29.700 0.264 0.000 0.752 141 E HN 0.374 nan 8.360 nan 0.000 0.449 142 V N 1.604 121.617 119.914 0.164 0.000 2.343 142 V HA -0.214 3.834 4.120 -0.120 0.000 0.247 142 V C 2.272 178.294 176.094 -0.121 0.000 1.051 142 V CA 1.904 64.226 62.300 0.036 0.000 1.036 142 V CB -0.568 31.294 31.823 0.064 0.000 0.654 142 V HN 0.179 nan 8.190 nan 0.000 0.451 143 S N -1.577 114.097 115.700 -0.044 0.000 2.447 143 S HA -0.161 4.237 4.470 -0.120 0.000 0.233 143 S C 1.851 176.459 174.600 0.014 0.000 1.006 143 S CA 0.740 58.976 58.200 0.060 0.000 0.957 143 S CB -0.402 62.849 63.200 0.085 0.000 0.773 143 S HN 0.634 nan 8.310 nan 0.000 0.507 144 H N 0.985 119.967 119.070 -0.147 0.000 2.389 144 H HA 0.019 4.503 4.556 -0.120 0.000 0.299 144 H C 2.477 177.395 175.328 -0.683 0.000 1.081 144 H CA 1.242 57.146 56.048 -0.239 0.000 1.345 144 H CB -0.728 28.982 29.762 -0.087 0.000 1.393 144 H HN 0.469 nan 8.280 nan 0.000 0.520 145 G N -0.052 108.054 108.800 -1.157 0.000 2.402 145 G HA2 -0.252 3.636 3.960 -0.120 0.000 0.216 145 G HA3 -0.252 3.636 3.960 -0.120 0.000 0.216 145 G C 1.708 176.277 174.900 -0.552 0.000 1.162 145 G CA 0.433 44.593 45.100 -1.567 0.000 0.777 145 G HN 0.356 nan 8.290 nan 0.000 0.539 146 F N 2.175 121.847 119.950 -0.465 0.000 2.095 146 F HA -0.120 4.335 4.527 -0.120 0.000 0.298 146 F C 2.864 178.524 175.800 -0.233 0.000 1.104 146 F CA 2.221 60.037 58.000 -0.306 0.000 1.232 146 F CB -0.551 38.320 39.000 -0.215 0.000 0.987 146 F HN 0.110 nan 8.300 nan 0.000 0.475 147 T N -0.233 114.266 114.554 -0.092 0.000 2.708 147 T HA -0.259 4.019 4.350 -0.120 0.000 0.266 147 T C 1.845 176.440 174.700 -0.174 0.000 1.037 147 T CA 1.663 63.658 62.100 -0.175 0.000 1.146 147 T CB -0.444 68.423 68.868 -0.002 0.000 0.865 147 T HN 0.447 nan 8.240 nan 0.000 0.435 148 E N 0.811 120.944 120.200 -0.113 0.000 2.118 148 E HA -0.185 4.093 4.350 -0.120 0.000 0.195 148 E C 1.928 178.484 176.600 -0.073 0.000 0.992 148 E CA 1.084 57.469 56.400 -0.026 0.000 0.804 148 E CB -0.005 29.759 29.700 0.107 0.000 0.741 148 E HN 0.559 nan 8.360 nan 0.000 0.458 149 Q N -0.550 119.146 119.800 -0.173 0.000 2.403 149 Q HA 0.093 4.360 4.340 -0.120 0.000 0.203 149 Q C 0.857 176.676 176.000 -0.302 0.000 0.932 149 Q CA -0.031 55.659 55.803 -0.188 0.000 0.945 149 Q CB 0.481 29.111 28.738 -0.180 0.000 1.045 149 Q HN 0.233 nan 8.270 nan 0.000 0.511 150 N N -0.826 117.634 118.700 -0.399 0.000 2.599 150 N HA -0.002 4.666 4.740 -0.120 0.000 0.147 150 N C 1.573 176.935 175.510 -0.247 0.000 1.447 150 N CA 0.894 53.682 53.050 -0.436 0.000 1.107 150 N CB -0.311 37.696 38.487 -0.800 0.000 1.169 150 N HN 0.036 nan 8.380 nan 0.000 0.388 151 S N 0.152 115.728 115.700 -0.206 0.000 2.383 151 S HA -0.018 4.380 4.470 -0.120 0.000 0.229 151 S C 1.494 176.081 174.600 -0.022 0.000 1.030 151 S CA 1.717 59.898 58.200 -0.033 0.000 1.002 151 S CB -0.650 62.643 63.200 0.156 0.000 0.829 151 S HN 0.777 nan 8.310 nan 0.000 0.467 152 G N 1.019 109.790 108.800 -0.049 0.000 2.143 152 G HA2 -0.231 3.657 3.960 -0.120 0.000 0.248 152 G HA3 -0.231 3.657 3.960 -0.120 0.000 0.248 152 G C -0.029 174.872 174.900 0.002 0.000 0.991 152 G CA 0.111 45.199 45.100 -0.020 0.000 0.689 152 G HN 0.611 nan 8.290 nan 0.000 0.522 153 L N 0.995 122.220 121.223 0.003 0.000 2.706 153 L HA 0.075 4.343 4.340 -0.120 0.000 0.282 153 L C 1.818 178.688 176.870 -0.000 0.000 1.219 153 L CA 0.511 55.336 54.840 -0.025 0.000 0.935 153 L CB 0.026 42.051 42.059 -0.056 0.000 1.204 153 L HN 0.456 nan 8.230 nan 0.000 0.491 154 I N 0.527 121.092 120.570 -0.008 0.000 3.021 154 I HA 0.019 4.117 4.170 -0.120 0.000 0.303 154 I C 0.952 177.103 176.117 0.057 0.000 1.044 154 I CA -0.616 60.706 61.300 0.036 0.000 1.266 154 I CB 0.450 38.467 38.000 0.029 0.000 1.447 154 I HN 0.468 nan 8.210 nan 0.000 0.593 155 Y N 2.280 122.560 120.300 -0.033 0.000 2.373 155 Y HA 0.155 4.632 4.550 -0.121 0.000 0.293 155 Y C 1.244 177.117 175.900 -0.045 0.000 1.129 155 Y CA 0.595 58.672 58.100 -0.039 0.000 1.226 155 Y CB 0.072 38.515 38.460 -0.028 0.000 1.000 155 Y HN 0.449 nan 8.280 nan 0.000 0.549 156 R N 0.677 121.279 120.500 0.170 0.000 2.490 156 R HA 0.357 4.625 4.340 -0.120 0.000 0.280 156 R C 0.795 177.076 176.300 -0.032 0.000 1.077 156 R CA 0.514 56.668 56.100 0.089 0.000 1.065 156 R CB 0.170 30.520 30.300 0.083 0.000 1.003 156 R HN 0.512 nan 8.270 nan 0.000 0.470 157 G N 1.501 110.284 108.800 -0.028 0.000 2.645 157 G HA2 -0.345 3.543 3.960 -0.120 0.000 0.239 157 G HA3 -0.345 3.543 3.960 -0.120 0.000 0.239 157 G C 0.456 175.269 174.900 -0.146 0.000 1.331 157 G CA 0.051 45.112 45.100 -0.064 0.000 0.890 157 G HN 0.687 nan 8.290 nan 0.000 0.572 158 Q N -0.299 119.279 119.800 -0.371 0.000 2.291 158 Q HA -0.004 4.264 4.340 -0.120 0.000 0.205 158 Q C 2.992 178.735 176.000 -0.427 0.000 0.970 158 Q CA 1.494 56.935 55.803 -0.604 0.000 0.876 158 Q CB -0.171 27.821 28.738 -1.244 0.000 0.935 158 Q HN 0.507 nan 8.270 nan 0.000 0.455 159 S N 0.478 115.975 115.700 -0.337 0.000 2.383 159 S HA -0.163 4.235 4.470 -0.120 0.000 0.229 159 S C 1.937 176.395 174.600 -0.237 0.000 1.030 159 S CA 1.174 59.198 58.200 -0.292 0.000 1.002 159 S CB -0.514 62.562 63.200 -0.206 0.000 0.829 159 S HN 0.661 nan 8.310 nan 0.000 0.467 160 G N 1.264 109.928 108.800 -0.228 0.000 2.418 160 G HA2 -0.050 3.838 3.960 -0.120 0.000 0.217 160 G HA3 -0.050 3.838 3.960 -0.120 0.000 0.217 160 G C 1.426 176.183 174.900 -0.239 0.000 1.158 160 G CA 0.883 45.817 45.100 -0.277 0.000 0.771 160 G HN 0.567 nan 8.290 nan 0.000 0.545 161 G N 0.591 109.278 108.800 -0.189 0.000 2.408 161 G HA2 -0.128 3.760 3.960 -0.120 0.000 0.217 161 G HA3 -0.128 3.760 3.960 -0.120 0.000 0.217 161 G C 1.874 176.730 174.900 -0.072 0.000 1.150 161 G CA 0.887 45.938 45.100 -0.081 0.000 0.776 161 G HN 0.429 nan 8.290 nan 0.000 0.542 162 M N 0.488 119.969 119.600 -0.198 0.000 2.229 162 M HA -0.013 4.395 4.480 -0.120 0.000 0.264 162 M C 2.394 178.650 176.300 -0.072 0.000 1.063 162 M CA 0.852 55.958 55.300 -0.324 0.000 1.114 162 M CB -0.251 31.929 32.600 -0.701 0.000 1.387 162 M HN 0.200 nan 8.290 nan 0.000 0.420 163 N N 0.589 119.258 118.700 -0.052 0.000 2.084 163 N HA -0.178 4.490 4.740 -0.120 0.000 0.190 163 N C 1.533 177.135 175.510 0.154 0.000 1.030 163 N CA 1.468 54.575 53.050 0.096 0.000 0.849 163 N CB -0.018 38.521 38.487 0.087 0.000 1.012 163 N HN 0.249 nan 8.380 nan 0.000 0.423 164 E N 0.847 121.104 120.200 0.095 0.000 2.077 164 E HA -0.085 4.193 4.350 -0.120 0.000 0.193 164 E C 1.905 178.541 176.600 0.060 0.000 0.989 164 E CA 0.977 57.436 56.400 0.098 0.000 0.800 164 E CB -0.549 29.153 29.700 0.003 0.000 0.746 164 E HN 0.466 nan 8.360 nan 0.000 0.452 165 A N 0.762 123.634 122.820 0.087 0.000 1.902 165 A HA -0.181 4.067 4.320 -0.120 0.000 0.217 165 A C 2.111 179.719 177.584 0.040 0.000 1.181 165 A CA 1.291 53.382 52.037 0.091 0.000 0.623 165 A CB -0.848 18.263 19.000 0.186 0.000 0.818 165 A HN 0.283 nan 8.150 nan 0.000 0.443 166 F N 1.218 121.190 119.950 0.038 0.000 2.126 166 F HA -0.167 4.288 4.527 -0.119 0.000 0.299 166 F C 2.559 178.318 175.800 -0.069 0.000 1.096 166 F CA 1.888 59.940 58.000 0.086 0.000 1.255 166 F CB -0.352 38.813 39.000 0.275 0.000 0.997 166 F HN 0.192 nan 8.300 nan 0.000 0.479 167 S N 0.010 115.576 115.700 -0.223 0.000 2.382 167 S HA -0.185 4.213 4.470 -0.120 0.000 0.228 167 S C 1.561 175.888 174.600 -0.454 0.000 1.027 167 S CA 1.390 59.231 58.200 -0.598 0.000 0.991 167 S CB -0.404 61.940 63.200 -1.427 0.000 0.823 167 S HN 0.442 nan 8.310 nan 0.000 0.469 168 D N 1.279 121.535 120.400 -0.239 0.000 2.117 168 D HA 0.001 4.569 4.640 -0.120 0.000 0.198 168 D C 1.868 177.975 176.300 -0.322 0.000 0.982 168 D CA 0.933 54.877 54.000 -0.092 0.000 0.828 168 D CB -0.265 40.541 40.800 0.010 0.000 0.967 168 D HN 0.377 nan 8.370 nan 0.000 0.464 169 M N 0.450 119.721 119.600 -0.549 0.000 2.117 169 M HA -0.121 4.287 4.480 -0.120 0.000 0.262 169 M C 2.281 178.018 176.300 -0.937 0.000 1.065 169 M CA 1.359 56.076 55.300 -0.972 0.000 1.114 169 M CB -0.184 31.711 32.600 -1.175 0.000 1.361 169 M HN -0.033 nan 8.290 nan 0.000 0.408 170 A N 0.577 122.861 122.820 -0.893 0.000 1.933 170 A HA -0.057 4.191 4.320 -0.120 0.000 0.218 170 A C 2.353 179.539 177.584 -0.663 0.000 1.175 170 A CA 1.895 53.311 52.037 -1.034 0.000 0.628 170 A CB -1.485 17.173 19.000 -0.571 0.000 0.814 170 A HN 0.557 nan 8.150 nan 0.000 0.444 171 G N -0.549 108.002 108.800 -0.415 0.000 2.418 171 G HA2 -0.172 3.716 3.960 -0.120 0.000 0.217 171 G HA3 -0.172 3.716 3.960 -0.120 0.000 0.217 171 G C 1.384 176.122 174.900 -0.271 0.000 1.158 171 G CA 0.974 45.916 45.100 -0.262 0.000 0.771 171 G HN 0.463 nan 8.290 nan 0.000 0.545 172 E N 0.937 120.961 120.200 -0.293 0.000 2.106 172 E HA -0.001 4.276 4.350 -0.120 0.000 0.192 172 E C 2.891 179.385 176.600 -0.176 0.000 0.984 172 E CA 0.952 57.219 56.400 -0.221 0.000 0.806 172 E CB -0.590 29.020 29.700 -0.149 0.000 0.750 172 E HN 0.355 nan 8.360 nan 0.000 0.458 173 A N 1.515 124.135 122.820 -0.334 0.000 1.902 173 A HA -0.072 4.176 4.320 -0.120 0.000 0.217 173 A C 2.417 179.901 177.584 -0.166 0.000 1.181 173 A CA 1.992 53.895 52.037 -0.223 0.000 0.623 173 A CB -0.553 17.939 19.000 -0.846 0.000 0.818 173 A HN 0.259 nan 8.150 nan 0.000 0.443 174 A N -0.160 122.467 122.820 -0.322 0.000 1.902 174 A HA -0.176 4.072 4.320 -0.120 0.000 0.217 174 A C 1.921 179.456 177.584 -0.082 0.000 1.181 174 A CA 1.670 53.563 52.037 -0.240 0.000 0.623 174 A CB -0.529 18.312 19.000 -0.264 0.000 0.818 174 A HN 0.638 nan 8.150 nan 0.000 0.443 175 E N -1.463 118.680 120.200 -0.095 0.000 2.077 175 E HA -0.177 4.101 4.350 -0.120 0.000 0.193 175 E C 1.775 178.392 176.600 0.029 0.000 0.989 175 E CA 1.295 57.657 56.400 -0.063 0.000 0.800 175 E CB -0.277 29.368 29.700 -0.092 0.000 0.746 175 E HN 0.681 nan 8.360 nan 0.000 0.452 176 F N 0.533 120.460 119.950 -0.038 0.000 2.134 176 F HA -0.258 4.197 4.527 -0.120 0.000 0.299 176 F C 2.234 178.112 175.800 0.130 0.000 1.097 176 F CA 1.527 59.556 58.000 0.048 0.000 1.264 176 F CB -0.359 38.714 39.000 0.121 0.000 1.001 176 F HN 0.036 nan 8.300 nan 0.000 0.479 177 Y N 0.069 120.442 120.300 0.121 0.000 2.181 177 Y HA -0.299 4.179 4.550 -0.121 0.000 0.288 177 Y C 2.522 178.368 175.900 -0.090 0.000 1.146 177 Y CA 2.359 60.460 58.100 0.001 0.000 1.164 177 Y CB -0.333 37.921 38.460 -0.343 0.000 0.982 177 Y HN 0.228 nan 8.280 nan 0.000 0.515 178 M N -0.435 119.127 119.600 -0.064 0.000 2.248 178 M HA -0.041 4.367 4.480 -0.120 0.000 0.265 178 M C 1.652 177.886 176.300 -0.109 0.000 1.079 178 M CA 1.613 56.850 55.300 -0.104 0.000 1.150 178 M CB 0.082 32.703 32.600 0.036 0.000 1.366 178 M HN 0.147 nan 8.290 nan 0.000 0.433 179 R N -0.622 119.813 120.500 -0.109 0.000 2.308 179 R HA 0.269 4.537 4.340 -0.120 0.000 0.202 179 R C 1.142 177.330 176.300 -0.186 0.000 0.898 179 R CA 0.595 56.635 56.100 -0.100 0.000 1.046 179 R CB 0.410 30.678 30.300 -0.054 0.000 1.026 179 R HN 0.622 nan 8.270 nan 0.000 0.512 180 G N 2.125 110.711 108.800 -0.357 0.000 2.159 180 G HA2 -0.337 3.551 3.960 -0.120 0.000 0.256 180 G HA3 -0.337 3.551 3.960 -0.120 0.000 0.256 180 G C -0.121 174.489 174.900 -0.483 0.000 0.977 180 G CA 0.766 45.526 45.100 -0.567 0.000 0.652 180 G HN 0.436 nan 8.290 nan 0.000 0.531 181 K N -1.143 119.129 120.400 -0.213 0.000 2.597 181 K HA 0.581 4.829 4.320 -0.120 0.000 0.282 181 K C -0.978 175.657 176.600 0.059 0.000 0.975 181 K CA -0.596 55.724 56.287 0.055 0.000 0.867 181 K CB 0.908 33.420 32.500 0.021 0.000 1.465 181 K HN 0.639 nan 8.250 nan 0.000 0.417 182 N N -1.075 117.639 118.700 0.023 0.000 2.494 182 N HA 0.281 4.949 4.740 -0.120 0.000 0.270 182 N C -0.831 174.557 175.510 -0.202 0.000 1.285 182 N CA -0.816 52.152 53.050 -0.137 0.000 0.812 182 N CB 1.907 40.247 38.487 -0.245 0.000 1.557 182 N HN 0.657 nan 8.380 nan 0.000 0.487 183 D N -0.066 120.245 120.400 -0.147 0.000 2.354 183 D HA 0.051 4.619 4.640 -0.120 0.000 0.209 183 D C -0.134 176.279 176.300 0.189 0.000 1.015 183 D CA -0.204 53.794 54.000 -0.003 0.000 0.867 183 D CB -0.536 40.223 40.800 -0.068 0.000 0.933 183 D HN 0.614 nan 8.370 nan 0.000 0.520 184 F N -0.638 119.394 119.950 0.137 0.000 3.034 184 F HA -0.226 4.229 4.527 -0.119 0.000 0.286 184 F C -0.356 175.526 175.800 0.136 0.000 0.804 184 F CA 0.210 58.334 58.000 0.205 0.000 1.161 184 F CB -1.734 37.503 39.000 0.395 0.000 1.317 184 F HN 0.056 nan 8.300 nan 0.000 0.453 185 L N 1.007 122.330 121.223 0.166 0.000 2.333 185 L HA 0.560 4.828 4.340 -0.120 0.000 0.280 185 L C 0.064 176.953 176.870 0.031 0.000 1.004 185 L CA -1.105 53.781 54.840 0.077 0.000 0.820 185 L CB 1.412 43.522 42.059 0.085 0.000 1.247 185 L HN -0.137 nan 8.230 nan 0.000 0.416 186 I N 3.021 123.572 120.570 -0.031 0.000 2.337 186 I HA 0.315 4.413 4.170 -0.120 0.000 0.291 186 I C 1.135 177.246 176.117 -0.010 0.000 1.046 186 I CA 0.401 61.691 61.300 -0.018 0.000 1.324 186 I CB 0.905 38.896 38.000 -0.014 0.000 1.409 186 I HN 0.821 nan 8.210 nan 0.000 0.494 187 G N 4.674 113.483 108.800 0.016 0.000 2.160 187 G HA2 -0.391 3.497 3.960 -0.120 0.000 0.251 187 G HA3 -0.391 3.497 3.960 -0.120 0.000 0.251 187 G C 0.901 175.867 174.900 0.110 0.000 1.008 187 G CA 0.701 45.825 45.100 0.040 0.000 0.724 187 G HN 0.723 nan 8.290 nan 0.000 0.514 188 Y N 1.080 121.389 120.300 0.014 0.000 2.151 188 Y HA -0.168 4.310 4.550 -0.120 0.000 0.284 188 Y C 2.281 178.233 175.900 0.088 0.000 1.166 188 Y CA 2.388 60.517 58.100 0.048 0.000 1.163 188 Y CB 0.031 38.516 38.460 0.041 0.000 0.974 188 Y HN 0.324 nan 8.280 nan 0.000 0.511 189 D N 0.454 120.938 120.400 0.140 0.000 2.218 189 D HA -0.130 4.438 4.640 -0.120 0.000 0.204 189 D C 1.540 177.862 176.300 0.036 0.000 0.976 189 D CA 1.894 55.931 54.000 0.061 0.000 0.853 189 D CB -0.225 40.647 40.800 0.119 0.000 0.939 189 D HN 0.675 nan 8.370 nan 0.000 0.481 190 I N -2.454 118.185 120.570 0.115 0.000 4.082 190 I HA 0.227 4.325 4.170 -0.120 0.000 0.337 190 I C 0.385 176.740 176.117 0.397 0.000 1.352 190 I CA -0.579 60.882 61.300 0.268 0.000 1.097 190 I CB -0.035 38.075 38.000 0.184 0.000 1.048 190 I HN -0.321 nan 8.210 nan 0.000 0.393 191 K N 2.877 123.423 120.400 0.244 0.000 2.227 191 K HA 0.344 4.591 4.320 -0.120 0.000 0.280 191 K C -0.238 176.373 176.600 0.017 0.000 1.041 191 K CA -0.431 55.949 56.287 0.155 0.000 0.905 191 K CB 0.757 33.303 32.500 0.077 0.000 1.068 191 K HN 0.122 nan 8.250 nan 0.000 0.470 192 K N 2.538 122.840 120.400 -0.164 0.000 2.326 192 K HA 0.215 4.463 4.320 -0.120 0.000 0.275 192 K C 0.439 176.966 176.600 -0.123 0.000 1.018 192 K CA 0.516 56.663 56.287 -0.233 0.000 0.962 192 K CB 0.897 33.129 32.500 -0.447 0.000 0.953 192 K HN 0.963 nan 8.250 nan 0.000 0.475 193 G N 1.316 110.084 108.800 -0.053 0.000 2.584 193 G HA2 -0.263 3.625 3.960 -0.120 0.000 0.229 193 G HA3 -0.263 3.625 3.960 -0.120 0.000 0.229 193 G C -0.337 174.560 174.900 -0.005 0.000 1.320 193 G CA -0.247 44.837 45.100 -0.027 0.000 0.891 193 G HN 0.736 nan 8.290 nan 0.000 0.573 194 S N 0.046 115.762 115.700 0.026 0.000 2.652 194 S HA 0.820 5.218 4.470 -0.120 0.000 0.270 194 S C 1.224 175.894 174.600 0.116 0.000 1.243 194 S CA 0.894 59.141 58.200 0.078 0.000 0.999 194 S CB 1.225 64.479 63.200 0.090 0.000 0.973 194 S HN 2.926 nan 8.310 nan 0.000 0.544 195 G N 0.519 109.453 108.800 0.224 0.000 2.642 195 G HA2 0.396 4.284 3.960 -0.120 0.000 0.231 195 G HA3 0.396 4.284 3.960 -0.120 0.000 0.231 195 G C -0.200 174.853 174.900 0.255 0.000 1.338 195 G CA -0.052 45.249 45.100 0.336 0.000 0.883 195 G HN 1.950 nan 8.290 nan 0.000 0.570 196 A N -2.407 120.500 122.820 0.144 0.000 2.504 196 A HA 0.890 5.138 4.320 -0.120 0.000 0.285 196 A C 1.019 178.513 177.584 -0.150 0.000 1.261 196 A CA 0.536 52.542 52.037 -0.051 0.000 0.741 196 A CB 1.238 20.142 19.000 -0.159 0.000 1.327 196 A HN 2.129 nan 8.150 nan 0.000 0.441 197 L N -0.489 120.685 121.223 -0.083 0.000 2.044 197 L HA 0.265 4.533 4.340 -0.120 0.000 0.205 197 L C 0.904 177.718 176.870 -0.092 0.000 1.075 197 L CA 1.814 56.658 54.840 0.006 0.000 0.747 197 L CB -0.357 41.763 42.059 0.102 0.000 0.903 197 L HN 0.666 nan 8.230 nan 0.000 0.435 198 R N -2.357 118.001 120.500 -0.236 0.000 2.808 198 R HA 0.452 4.720 4.340 -0.120 0.000 0.272 198 R C -1.725 174.315 176.300 -0.432 0.000 0.995 198 R CA -0.716 55.276 56.100 -0.181 0.000 0.917 198 R CB 1.717 32.036 30.300 0.032 0.000 1.217 198 R HN -0.093 nan 8.270 nan 0.000 0.471 199 Y N 0.698 121.053 120.300 0.092 0.000 2.425 199 Y HA 0.344 4.822 4.550 -0.120 0.000 0.344 199 Y C 1.029 176.949 175.900 0.033 0.000 0.969 199 Y CA -0.757 57.381 58.100 0.063 0.000 1.052 199 Y CB 2.091 40.565 38.460 0.023 0.000 1.215 199 Y HN 0.394 nan 8.280 nan 0.000 0.451 200 M N 0.586 120.277 119.600 0.152 0.000 2.466 200 M HA -0.043 4.365 4.480 -0.120 0.000 0.265 200 M C 1.291 177.426 176.300 -0.276 0.000 1.122 200 M CA 0.653 55.992 55.300 0.066 0.000 1.157 200 M CB 0.016 32.794 32.600 0.297 0.000 1.352 200 M HN 0.775 nan 8.290 nan 0.000 0.464 201 D N 0.543 120.550 120.400 -0.655 0.000 2.117 201 D HA -0.205 4.363 4.640 -0.120 0.000 0.198 201 D C 1.016 177.066 176.300 -0.415 0.000 0.982 201 D CA 1.243 54.596 54.000 -1.078 0.000 0.828 201 D CB -0.130 40.048 40.800 -1.037 0.000 0.967 201 D HN 0.364 nan 8.370 nan 0.000 0.464 202 Q N -0.121 119.555 119.800 -0.208 0.000 3.021 202 Q HA 0.214 4.482 4.340 -0.120 0.000 0.234 202 Q C -2.411 173.581 176.000 -0.014 0.000 0.930 202 Q CA -1.631 54.109 55.803 -0.106 0.000 0.714 202 Q CB 2.037 30.701 28.738 -0.122 0.000 1.325 202 Q HN -0.161 nan 8.270 nan 0.000 0.473 203 P HA -0.233 nan 4.420 nan 0.000 0.216 203 P C 1.195 178.557 177.300 0.103 0.000 1.154 203 P CA 1.920 65.089 63.100 0.114 0.000 0.865 203 P CB 0.181 31.943 31.700 0.104 0.000 0.789 204 S N -0.946 114.779 115.700 0.041 0.000 2.537 204 S HA -0.130 4.268 4.470 -0.120 0.000 0.240 204 S C 1.760 176.352 174.600 -0.012 0.000 0.981 204 S CA 0.648 58.858 58.200 0.016 0.000 0.948 204 S CB -0.953 62.249 63.200 0.003 0.000 0.759 204 S HN 0.152 nan 8.310 nan 0.000 0.531 205 R N 1.722 122.192 120.500 -0.050 0.000 2.193 205 R HA -0.086 4.182 4.340 -0.120 0.000 0.229 205 R C 1.426 177.681 176.300 -0.077 0.000 1.110 205 R CA 1.439 57.427 56.100 -0.186 0.000 0.988 205 R CB -0.428 29.538 30.300 -0.557 0.000 0.871 205 R HN 0.715 nan 8.270 nan 0.000 0.458 206 D N -0.982 119.489 120.400 0.118 0.000 2.349 206 D HA 0.022 4.590 4.640 -0.120 0.000 0.224 206 D C 1.081 177.417 176.300 0.061 0.000 1.029 206 D CA 0.737 54.849 54.000 0.186 0.000 0.879 206 D CB 0.075 41.034 40.800 0.265 0.000 0.906 206 D HN 0.212 nan 8.370 nan 0.000 0.528 207 G N 0.409 109.214 108.800 0.009 0.000 2.155 207 G HA2 -0.327 3.561 3.960 -0.120 0.000 0.257 207 G HA3 -0.327 3.561 3.960 -0.120 0.000 0.257 207 G C 1.156 176.015 174.900 -0.069 0.000 0.983 207 G CA 0.443 45.530 45.100 -0.021 0.000 0.676 207 G HN 0.391 nan 8.290 nan 0.000 0.528 208 R N -0.965 119.452 120.500 -0.139 0.000 2.871 208 R HA 0.174 4.442 4.340 -0.120 0.000 0.176 208 R C 1.007 177.083 176.300 -0.373 0.000 0.830 208 R CA 0.625 56.499 56.100 -0.376 0.000 1.160 208 R CB -0.379 29.436 30.300 -0.807 0.000 1.614 208 R HN 0.297 nan 8.270 nan 0.000 0.596 209 S N 2.562 118.156 115.700 -0.177 0.000 2.585 209 S HA 0.331 4.729 4.470 -0.120 0.000 0.273 209 S C 0.748 175.388 174.600 0.066 0.000 1.339 209 S CA -0.387 57.836 58.200 0.038 0.000 1.028 209 S CB 0.575 63.863 63.200 0.146 0.000 0.906 209 S HN 0.246 nan 8.310 nan 0.000 0.528 210 I N -0.934 119.701 120.570 0.109 0.000 2.577 210 I HA 0.530 4.628 4.170 -0.120 0.000 0.305 210 I C -0.313 175.860 176.117 0.093 0.000 0.986 210 I CA -0.727 60.637 61.300 0.107 0.000 1.189 210 I CB 1.160 39.244 38.000 0.139 0.000 1.355 210 I HN 0.338 nan 8.210 nan 0.000 0.476 211 D N 2.378 122.822 120.400 0.073 0.000 2.389 211 D HA 0.070 4.638 4.640 -0.120 0.000 0.206 211 D C -0.198 176.130 176.300 0.047 0.000 1.055 211 D CA 0.498 54.527 54.000 0.049 0.000 0.856 211 D CB 0.165 40.980 40.800 0.025 0.000 0.957 211 D HN 0.788 nan 8.370 nan 0.000 0.509 212 N N -1.142 117.599 118.700 0.068 0.000 2.591 212 N HA 0.312 4.980 4.740 -0.120 0.000 0.263 212 N C 0.499 176.073 175.510 0.107 0.000 1.308 212 N CA -0.557 52.532 53.050 0.064 0.000 0.837 212 N CB 1.907 40.431 38.487 0.062 0.000 1.548 212 N HN -0.220 nan 8.380 nan 0.000 0.493 213 A N 1.021 123.899 122.820 0.096 0.000 1.978 213 A HA -0.198 4.050 4.320 -0.120 0.000 0.220 213 A C 2.122 179.856 177.584 0.249 0.000 1.170 213 A CA 2.411 54.572 52.037 0.207 0.000 0.636 213 A CB -1.035 18.080 19.000 0.192 0.000 0.810 213 A HN 0.871 nan 8.150 nan 0.000 0.448 214 S N -0.601 115.202 115.700 0.173 0.000 2.474 214 S HA -0.171 4.227 4.470 -0.120 0.000 0.235 214 S C 1.570 176.287 174.600 0.196 0.000 0.997 214 S CA 1.229 59.527 58.200 0.163 0.000 0.949 214 S CB -0.417 62.851 63.200 0.113 0.000 0.766 214 S HN 0.718 nan 8.310 nan 0.000 0.517 215 Q N -0.400 119.528 119.800 0.212 0.000 2.403 215 Q HA 0.195 4.463 4.340 -0.120 0.000 0.203 215 Q C -0.221 175.961 176.000 0.303 0.000 0.932 215 Q CA -0.176 55.764 55.803 0.230 0.000 0.945 215 Q CB -0.031 28.817 28.738 0.184 0.000 1.045 215 Q HN 0.758 nan 8.270 nan 0.000 0.511 216 Y N 1.621 122.024 120.300 0.173 0.000 2.597 216 Y HA 0.017 4.495 4.550 -0.120 0.000 0.336 216 Y C -0.637 175.343 175.900 0.133 0.000 1.216 216 Y CA -0.437 57.718 58.100 0.091 0.000 1.463 216 Y CB 0.239 38.768 38.460 0.114 0.000 1.303 216 Y HN 0.047 nan 8.280 nan 0.000 0.576 217 Y N 2.317 122.351 120.300 -0.443 0.000 2.552 217 Y HA 0.372 4.850 4.550 -0.120 0.000 0.337 217 Y C -1.345 174.325 175.900 -0.383 0.000 1.094 217 Y CA -2.240 55.727 58.100 -0.222 0.000 1.028 217 Y CB -0.086 38.322 38.460 -0.087 0.000 1.321 217 Y HN 0.678 nan 8.280 nan 0.000 0.456 218 N N 0.762 119.495 118.700 0.054 0.000 2.447 218 N HA 0.416 5.084 4.740 -0.120 0.000 0.263 218 N C 0.900 176.482 175.510 0.120 0.000 1.226 218 N CA 0.642 53.708 53.050 0.027 0.000 0.906 218 N CB 1.004 39.550 38.487 0.098 0.000 1.060 218 N HN 1.538 nan 8.380 nan 0.000 0.468 219 G N 1.103 109.908 108.800 0.007 0.000 2.201 219 G HA2 -0.245 3.643 3.960 -0.120 0.000 0.212 219 G HA3 -0.245 3.643 3.960 -0.120 0.000 0.212 219 G C -0.033 174.893 174.900 0.043 0.000 0.994 219 G CA -0.174 44.986 45.100 0.100 0.000 0.644 219 G HN 0.747 nan 8.290 nan 0.000 0.508 220 I N 1.972 122.323 120.570 -0.366 0.000 2.588 220 I HA 0.377 4.475 4.170 -0.120 0.000 0.283 220 I C 0.513 176.473 176.117 -0.262 0.000 1.119 220 I CA -0.252 60.705 61.300 -0.572 0.000 1.419 220 I CB 0.612 37.845 38.000 -1.278 0.000 1.394 220 I HN 0.245 nan 8.210 nan 0.000 0.562 221 D N 4.540 124.874 120.400 -0.111 0.000 2.414 221 D HA 0.029 4.597 4.640 -0.120 0.000 0.242 221 D C 1.320 177.474 176.300 -0.243 0.000 1.129 221 D CA -0.138 53.757 54.000 -0.175 0.000 0.885 221 D CB 1.265 41.862 40.800 -0.338 0.000 1.198 221 D HN 0.394 nan 8.370 nan 0.000 0.437 222 V N 1.489 121.213 119.914 -0.316 0.000 2.720 222 V HA -0.203 3.845 4.120 -0.120 0.000 0.256 222 V C 1.267 177.168 176.094 -0.321 0.000 1.082 222 V CA 1.485 63.547 62.300 -0.397 0.000 1.101 222 V CB -1.181 30.251 31.823 -0.652 0.000 0.693 222 V HN 0.616 nan 8.190 nan 0.000 0.479 223 H N -0.937 118.044 119.070 -0.148 0.000 2.551 223 H HA 0.164 4.648 4.556 -0.120 0.000 0.266 223 H C 1.980 177.352 175.328 0.073 0.000 0.977 223 H CA 1.270 57.295 56.048 -0.038 0.000 1.163 223 H CB -0.091 29.637 29.762 -0.056 0.000 1.381 223 H HN 0.537 nan 8.280 nan 0.000 0.581 224 H N -1.024 118.114 119.070 0.113 0.000 2.506 224 H HA 0.094 4.578 4.556 -0.120 0.000 0.289 224 H C 2.181 177.543 175.328 0.056 0.000 1.009 224 H CA 1.155 57.252 56.048 0.083 0.000 1.303 224 H CB -0.135 29.656 29.762 0.048 0.000 1.453 224 H HN 0.343 nan 8.280 nan 0.000 0.526 225 S N 0.887 116.664 115.700 0.127 0.000 2.481 225 S HA -0.108 4.290 4.470 -0.120 0.000 0.231 225 S C 2.058 176.787 174.600 0.215 0.000 0.996 225 S CA 0.806 59.108 58.200 0.170 0.000 0.942 225 S CB -0.423 62.864 63.200 0.146 0.000 0.768 225 S HN 0.416 nan 8.310 nan 0.000 0.520 226 S N 1.480 117.268 115.700 0.146 0.000 2.474 226 S HA 0.077 4.475 4.470 -0.120 0.000 0.235 226 S C 1.980 176.680 174.600 0.167 0.000 0.997 226 S CA 0.666 58.952 58.200 0.143 0.000 0.949 226 S CB -1.247 62.024 63.200 0.118 0.000 0.766 226 S HN 0.621 nan 8.310 nan 0.000 0.517 227 G N 1.758 110.657 108.800 0.165 0.000 2.450 227 G HA2 -0.159 3.729 3.960 -0.120 0.000 0.220 227 G HA3 -0.159 3.729 3.960 -0.120 0.000 0.220 227 G C 1.357 176.327 174.900 0.117 0.000 1.130 227 G CA 1.067 46.252 45.100 0.141 0.000 0.760 227 G HN 0.494 nan 8.290 nan 0.000 0.557 228 V N -0.351 119.619 119.914 0.094 0.000 2.261 228 V HA -0.198 3.850 4.120 -0.120 0.000 0.246 228 V C 2.376 178.561 176.094 0.152 0.000 1.047 228 V CA 1.587 63.899 62.300 0.021 0.000 1.015 228 V CB -0.674 30.966 31.823 -0.306 0.000 0.642 228 V HN 0.379 nan 8.190 nan 0.000 0.446 229 Y N 0.795 121.093 120.300 -0.004 0.000 2.314 229 Y HA -0.065 4.413 4.550 -0.121 0.000 0.293 229 Y C 2.517 178.458 175.900 0.069 0.000 1.129 229 Y CA 0.907 59.080 58.100 0.122 0.000 1.201 229 Y CB -0.596 37.976 38.460 0.186 0.000 0.999 229 Y HN 0.297 nan 8.280 nan 0.000 0.541 230 N N -0.062 118.757 118.700 0.198 0.000 2.120 230 N HA -0.167 4.501 4.740 -0.120 0.000 0.188 230 N C 2.036 177.655 175.510 0.181 0.000 1.024 230 N CA 1.179 54.320 53.050 0.151 0.000 0.852 230 N CB -0.370 38.200 38.487 0.139 0.000 1.003 230 N HN 0.297 nan 8.380 nan 0.000 0.424 231 R N 0.575 121.144 120.500 0.115 0.000 2.092 231 R HA 0.040 4.308 4.340 -0.120 0.000 0.231 231 R C 1.928 178.253 176.300 0.041 0.000 1.119 231 R CA 1.190 57.330 56.100 0.067 0.000 0.970 231 R CB -0.154 30.158 30.300 0.019 0.000 0.864 231 R HN 0.165 nan 8.270 nan 0.000 0.440 232 A N 0.523 123.332 122.820 -0.018 0.000 1.902 232 A HA -0.202 4.046 4.320 -0.120 0.000 0.217 232 A C 1.959 179.449 177.584 -0.157 0.000 1.181 232 A CA 1.304 53.224 52.037 -0.196 0.000 0.623 232 A CB -0.789 17.956 19.000 -0.425 0.000 0.818 232 A HN 0.532 nan 8.150 nan 0.000 0.443 233 F N -0.968 118.869 119.950 -0.188 0.000 2.134 233 F HA -0.195 4.260 4.527 -0.121 0.000 0.299 233 F C 2.118 177.869 175.800 -0.080 0.000 1.097 233 F CA 1.933 59.845 58.000 -0.147 0.000 1.264 233 F CB -0.525 38.341 39.000 -0.223 0.000 1.001 233 F HN 0.376 nan 8.300 nan 0.000 0.479 234 Y N 0.612 120.852 120.300 -0.100 0.000 2.145 234 Y HA -0.228 4.250 4.550 -0.121 0.000 0.286 234 Y C 2.090 177.721 175.900 -0.449 0.000 1.145 234 Y CA 2.079 59.953 58.100 -0.376 0.000 1.148 234 Y CB -0.525 37.763 38.460 -0.288 0.000 0.981 234 Y HN 0.093 nan 8.280 nan 0.000 0.507 235 L N -0.849 120.279 121.223 -0.158 0.000 2.046 235 L HA -0.222 4.046 4.340 -0.120 0.000 0.208 235 L C 2.378 179.000 176.870 -0.413 0.000 1.077 235 L CA 1.114 55.810 54.840 -0.239 0.000 0.747 235 L CB -0.713 41.247 42.059 -0.165 0.000 0.896 235 L HN 0.321 nan 8.230 nan 0.000 0.432 236 L N 0.147 121.076 121.223 -0.489 0.000 2.027 236 L HA -0.113 4.155 4.340 -0.120 0.000 0.206 236 L C 2.642 179.122 176.870 -0.650 0.000 1.074 236 L CA 2.031 56.459 54.840 -0.688 0.000 0.745 236 L CB -0.771 40.875 42.059 -0.688 0.000 0.898 236 L HN 0.138 nan 8.230 nan 0.000 0.433 237 A N -0.710 121.745 122.820 -0.608 0.000 1.978 237 A HA -0.192 4.056 4.320 -0.120 0.000 0.220 237 A C 1.863 179.244 177.584 -0.339 0.000 1.170 237 A CA 1.853 53.619 52.037 -0.452 0.000 0.636 237 A CB -0.702 17.983 19.000 -0.524 0.000 0.810 237 A HN 0.664 nan 8.150 nan 0.000 0.448 238 N N 0.331 118.737 118.700 -0.491 0.000 2.268 238 N HA 0.081 4.749 4.740 -0.120 0.000 0.204 238 N C -0.387 174.975 175.510 -0.247 0.000 1.124 238 N CA 0.101 52.913 53.050 -0.398 0.000 0.838 238 N CB 0.283 38.396 38.487 -0.622 0.000 0.994 238 N HN 0.252 nan 8.380 nan 0.000 0.489 239 S N 1.799 117.361 115.700 -0.230 0.000 2.584 239 S HA 0.302 4.700 4.470 -0.120 0.000 0.273 239 S C -2.315 172.310 174.600 0.042 0.000 1.311 239 S CA -0.887 57.226 58.200 -0.145 0.000 1.034 239 S CB 1.247 64.255 63.200 -0.321 0.000 0.939 239 S HN 0.039 nan 8.310 nan 0.000 0.513 240 P HA 0.141 nan 4.420 nan 0.000 0.261 240 P C 0.892 178.262 177.300 0.117 0.000 1.183 240 P CA 1.084 64.219 63.100 0.058 0.000 0.761 240 P CB 0.095 31.813 31.700 0.030 0.000 0.785 241 G N 0.654 109.468 108.800 0.023 0.000 2.199 241 G HA2 -0.225 3.663 3.960 -0.120 0.000 0.254 241 G HA3 -0.225 3.663 3.960 -0.120 0.000 0.254 241 G C -0.269 174.490 174.900 -0.236 0.000 0.982 241 G CA -0.534 44.507 45.100 -0.099 0.000 0.632 241 G HN 0.386 nan 8.290 nan 0.000 0.529 242 W N 1.385 122.563 121.300 -0.204 0.000 2.481 242 W HA 0.636 5.223 4.660 -0.121 0.000 0.369 242 W C 0.311 176.678 176.519 -0.253 0.000 1.235 242 W CA 0.451 57.634 57.345 -0.269 0.000 1.344 242 W CB 1.089 30.385 29.460 -0.274 0.000 1.360 242 W HN 0.381 nan 8.180 nan 0.000 0.658 243 D N -2.818 117.562 120.400 -0.034 0.000 2.665 243 D HA 0.210 4.778 4.640 -0.120 0.000 0.287 243 D C 0.243 176.340 176.300 -0.338 0.000 1.266 243 D CA -0.667 53.209 54.000 -0.205 0.000 0.830 243 D CB 0.453 41.111 40.800 -0.236 0.000 1.356 243 D HN 0.173 nan 8.370 nan 0.000 0.437 244 T N -0.551 113.628 114.554 -0.624 0.000 2.759 244 T HA -0.174 4.104 4.350 -0.120 0.000 0.269 244 T C 1.650 176.178 174.700 -0.287 0.000 1.042 244 T CA 1.951 63.751 62.100 -0.501 0.000 1.140 244 T CB -0.257 68.249 68.868 -0.603 0.000 0.864 244 T HN 0.486 nan 8.240 nan 0.000 0.455 245 R N 1.205 121.356 120.500 -0.582 0.000 2.070 245 R HA -0.080 4.188 4.340 -0.120 0.000 0.233 245 R C 2.305 178.516 176.300 -0.149 0.000 1.137 245 R CA 1.524 57.403 56.100 -0.369 0.000 0.945 245 R CB -0.096 29.818 30.300 -0.645 0.000 0.845 245 R HN 0.303 nan 8.270 nan 0.000 0.430 246 K N -0.025 120.271 120.400 -0.172 0.000 2.057 246 K HA -0.107 4.141 4.320 -0.120 0.000 0.207 246 K C 2.133 178.935 176.600 0.337 0.000 1.049 246 K CA 1.416 57.668 56.287 -0.058 0.000 0.931 246 K CB -0.162 32.025 32.500 -0.522 0.000 0.714 246 K HN 0.272 nan 8.250 nan 0.000 0.440 247 A N 1.054 124.075 122.820 0.336 0.000 1.902 247 A HA -0.172 4.075 4.320 -0.120 0.000 0.217 247 A C 1.990 180.028 177.584 0.757 0.000 1.181 247 A CA 1.164 53.431 52.037 0.384 0.000 0.623 247 A CB -0.637 18.236 19.000 -0.212 0.000 0.818 247 A HN 0.320 nan 8.150 nan 0.000 0.443 248 F N 1.097 121.410 119.950 0.604 0.000 2.186 248 F HA -0.089 4.367 4.527 -0.119 0.000 0.299 248 F C 2.134 178.281 175.800 0.578 0.000 1.090 248 F CA 1.754 60.143 58.000 0.647 0.000 1.307 248 F CB -0.433 38.884 39.000 0.527 0.000 1.019 248 F HN 0.391 nan 8.300 nan 0.000 0.489 249 E N -0.121 120.383 120.200 0.506 0.000 2.097 249 E HA -0.226 4.052 4.350 -0.120 0.000 0.196 249 E C 2.303 179.075 176.600 0.287 0.000 1.000 249 E CA 2.109 58.786 56.400 0.463 0.000 0.804 249 E CB -0.489 29.446 29.700 0.391 0.000 0.740 249 E HN 0.459 nan 8.360 nan 0.000 0.454 250 V N -1.520 118.589 119.914 0.324 0.000 2.667 250 V HA -0.159 3.889 4.120 -0.120 0.000 0.252 250 V C 1.922 178.007 176.094 -0.016 0.000 1.065 250 V CA 1.320 63.720 62.300 0.166 0.000 1.083 250 V CB -0.706 31.238 31.823 0.202 0.000 0.692 250 V HN 0.062 nan 8.190 nan 0.000 0.468 251 F N 0.451 120.475 119.950 0.123 0.000 2.234 251 F HA 0.068 4.523 4.527 -0.119 0.000 0.296 251 F C 2.425 178.113 175.800 -0.186 0.000 1.089 251 F CA 1.668 59.717 58.000 0.081 0.000 1.343 251 F CB -0.364 38.856 39.000 0.368 0.000 1.040 251 F HN -0.030 nan 8.300 nan 0.000 0.498 252 V N -0.121 119.705 119.914 -0.147 0.000 2.358 252 V HA -0.275 3.773 4.120 -0.120 0.000 0.246 252 V C 1.895 177.740 176.094 -0.416 0.000 1.047 252 V CA 1.999 64.047 62.300 -0.420 0.000 1.035 252 V CB -0.507 30.593 31.823 -1.206 0.000 0.658 252 V HN 0.199 nan 8.190 nan 0.000 0.452 253 D N 0.460 120.705 120.400 -0.259 0.000 2.123 253 D HA -0.145 4.423 4.640 -0.120 0.000 0.196 253 D C 2.219 178.420 176.300 -0.166 0.000 0.992 253 D CA 1.685 55.618 54.000 -0.110 0.000 0.833 253 D CB -0.383 40.526 40.800 0.182 0.000 0.954 253 D HN 0.430 nan 8.370 nan 0.000 0.455 254 A N 0.591 123.223 122.820 -0.313 0.000 1.877 254 A HA -0.246 4.002 4.320 -0.120 0.000 0.216 254 A C 2.030 179.018 177.584 -0.993 0.000 1.186 254 A CA 1.903 53.587 52.037 -0.590 0.000 0.620 254 A CB -1.009 17.405 19.000 -0.977 0.000 0.822 254 A HN 0.320 nan 8.150 nan 0.000 0.443 255 N N -1.088 116.920 118.700 -1.153 0.000 2.120 255 N HA -0.177 4.491 4.740 -0.120 0.000 0.188 255 N C 2.039 177.259 175.510 -0.483 0.000 1.024 255 N CA 1.299 53.890 53.050 -0.765 0.000 0.852 255 N CB -0.065 37.970 38.487 -0.752 0.000 1.003 255 N HN 0.491 nan 8.380 nan 0.000 0.424 256 R N -1.199 118.964 120.500 -0.562 0.000 2.093 256 R HA -0.059 4.209 4.340 -0.120 0.000 0.224 256 R C 0.989 176.901 176.300 -0.646 0.000 1.101 256 R CA 1.174 56.855 56.100 -0.698 0.000 0.979 256 R CB -0.016 29.667 30.300 -1.028 0.000 0.877 256 R HN 0.412 nan 8.270 nan 0.000 0.441 257 Y N -2.825 117.300 120.300 -0.292 0.000 2.444 257 Y HA 0.199 4.678 4.550 -0.120 0.000 0.252 257 Y C 0.940 176.458 175.900 -0.637 0.000 1.091 257 Y CA -0.207 57.607 58.100 -0.477 0.000 1.276 257 Y CB 0.296 38.362 38.460 -0.657 0.000 1.170 257 Y HN -0.035 nan 8.280 nan 0.000 0.517 258 Y N -3.039 117.265 120.300 0.007 0.000 2.664 258 Y HA 0.158 4.636 4.550 -0.120 0.000 0.278 258 Y C 0.513 176.513 175.900 0.167 0.000 1.130 258 Y CA -1.227 56.907 58.100 0.056 0.000 1.260 258 Y CB -0.153 38.328 38.460 0.035 0.000 1.369 258 Y HN -0.187 nan 8.280 nan 0.000 0.499 259 W N 2.629 124.007 121.300 0.130 0.000 2.148 259 W HA 0.330 4.918 4.660 -0.121 0.000 0.347 259 W C 0.800 177.319 176.519 -0.001 0.000 1.288 259 W CA -0.378 56.999 57.345 0.053 0.000 1.252 259 W CB -0.134 29.338 29.460 0.020 0.000 1.156 259 W HN -0.050 nan 8.180 nan 0.000 0.580 260 T N -1.658 113.021 114.554 0.208 0.000 2.927 260 T HA 0.650 4.928 4.350 -0.120 0.000 0.286 260 T C 0.941 175.663 174.700 0.037 0.000 1.040 260 T CA -0.223 61.930 62.100 0.088 0.000 1.010 260 T CB 1.623 70.523 68.868 0.053 0.000 1.177 260 T HN 0.414 nan 8.240 nan 0.000 0.546 261 A N 0.647 123.473 122.820 0.010 0.000 2.024 261 A HA 0.042 4.290 4.320 -0.120 0.000 0.220 261 A C 2.025 179.586 177.584 -0.039 0.000 1.164 261 A CA 1.931 53.961 52.037 -0.010 0.000 0.643 261 A CB -1.332 17.664 19.000 -0.006 0.000 0.806 261 A HN 1.208 nan 8.150 nan 0.000 0.451 262 T N -3.244 111.282 114.554 -0.047 0.000 3.228 262 T HA 0.368 4.646 4.350 -0.120 0.000 0.278 262 T C 0.243 174.873 174.700 -0.118 0.000 1.014 262 T CA 0.177 62.230 62.100 -0.078 0.000 0.904 262 T CB -0.181 68.653 68.868 -0.057 0.000 1.110 262 T HN 0.087 nan 8.240 nan 0.000 0.541 263 S N 3.588 119.206 115.700 -0.137 0.000 2.558 263 S HA 0.193 4.591 4.470 -0.120 0.000 0.288 263 S C 0.691 175.127 174.600 -0.273 0.000 1.318 263 S CA -0.543 57.545 58.200 -0.186 0.000 1.056 263 S CB 0.126 63.173 63.200 -0.255 0.000 0.853 263 S HN 0.862 nan 8.310 nan 0.000 0.505 264 N N 1.393 119.949 118.700 -0.240 0.000 2.671 264 N HA 0.314 4.982 4.740 -0.120 0.000 0.303 264 N C 0.383 175.772 175.510 -0.202 0.000 1.277 264 N CA -1.014 51.852 53.050 -0.305 0.000 0.933 264 N CB 0.437 38.746 38.487 -0.297 0.000 1.190 264 N HN 0.538 nan 8.380 nan 0.000 0.600 265 Y N -0.118 120.041 120.300 -0.234 0.000 2.040 265 Y HA -0.308 4.170 4.550 -0.120 0.000 0.275 265 Y C 2.217 178.098 175.900 -0.033 0.000 1.171 265 Y CA 1.600 59.657 58.100 -0.071 0.000 1.123 265 Y CB -0.471 37.991 38.460 0.003 0.000 0.963 265 Y HN 0.605 nan 8.280 nan 0.000 0.493 266 N N -0.212 118.544 118.700 0.093 0.000 2.058 266 N HA -0.188 4.480 4.740 -0.120 0.000 0.191 266 N C 1.985 177.465 175.510 -0.050 0.000 1.037 266 N CA 1.530 54.574 53.050 -0.010 0.000 0.848 266 N CB -0.281 38.199 38.487 -0.010 0.000 1.021 266 N HN 0.283 nan 8.380 nan 0.000 0.422 267 S N 0.111 115.785 115.700 -0.043 0.000 2.423 267 S HA -0.032 4.365 4.470 -0.120 0.000 0.231 267 S C 2.068 176.675 174.600 0.011 0.000 1.014 267 S CA 1.045 59.230 58.200 -0.025 0.000 0.965 267 S CB -0.614 62.567 63.200 -0.031 0.000 0.785 267 S HN 0.379 nan 8.310 nan 0.000 0.495 268 G N 1.121 109.907 108.800 -0.024 0.000 2.448 268 G HA2 0.203 4.091 3.960 -0.120 0.000 0.218 268 G HA3 0.203 4.091 3.960 -0.120 0.000 0.218 268 G C 1.602 176.655 174.900 0.255 0.000 1.135 268 G CA 0.518 45.647 45.100 0.048 0.000 0.784 268 G HN 0.744 nan 8.290 nan 0.000 0.543 269 A N 0.247 122.998 122.820 -0.116 0.000 1.972 269 A HA -0.069 4.179 4.320 -0.120 0.000 0.219 269 A C 2.541 180.006 177.584 -0.198 0.000 1.169 269 A CA 1.685 53.390 52.037 -0.553 0.000 0.635 269 A CB -0.942 17.467 19.000 -0.985 0.000 0.810 269 A HN 0.419 nan 8.150 nan 0.000 0.446 270 c N -0.962 117.584 118.600 -0.090 0.000 2.413 270 c HA -0.057 4.441 4.570 -0.120 0.000 0.276 270 c C 2.951 176.960 174.090 -0.135 0.000 1.248 270 c CA 0.651 56.933 56.329 -0.079 0.000 1.742 270 c CB -1.701 40.784 42.510 -0.042 0.000 2.017 270 c HN 0.695 nan 8.230 nan 0.000 0.481 271 G N 0.221 108.991 108.800 -0.050 0.000 2.422 271 G HA2 -0.092 3.796 3.960 -0.120 0.000 0.218 271 G HA3 -0.092 3.796 3.960 -0.120 0.000 0.218 271 G C 1.611 176.360 174.900 -0.252 0.000 1.140 271 G CA 1.240 46.192 45.100 -0.247 0.000 0.775 271 G HN 0.432 nan 8.290 nan 0.000 0.545 272 V N 1.085 120.952 119.914 -0.078 0.000 2.379 272 V HA -0.084 3.964 4.120 -0.120 0.000 0.245 272 V C 2.743 178.789 176.094 -0.080 0.000 1.044 272 V CA 1.262 63.479 62.300 -0.139 0.000 1.036 272 V CB -0.369 31.350 31.823 -0.174 0.000 0.664 272 V HN 0.370 nan 8.190 nan 0.000 0.453 273 I N 0.052 120.600 120.570 -0.038 0.000 2.179 273 I HA -0.233 3.865 4.170 -0.120 0.000 0.242 273 I C 2.744 178.824 176.117 -0.062 0.000 1.088 273 I CA 1.561 62.856 61.300 -0.008 0.000 1.357 273 I CB -0.387 37.613 38.000 -0.001 0.000 1.051 273 I HN 0.229 nan 8.210 nan 0.000 0.409 274 R N 1.181 121.570 120.500 -0.186 0.000 2.096 274 R HA -0.100 4.168 4.340 -0.120 0.000 0.235 274 R C 2.237 178.436 176.300 -0.169 0.000 1.127 274 R CA 1.825 57.778 56.100 -0.245 0.000 0.968 274 R CB -0.687 29.295 30.300 -0.529 0.000 0.861 274 R HN 0.181 nan 8.270 nan 0.000 0.440 275 S N 0.157 115.764 115.700 -0.155 0.000 2.382 275 S HA -0.077 4.321 4.470 -0.120 0.000 0.228 275 S C 1.909 176.519 174.600 0.018 0.000 1.027 275 S CA 1.026 59.231 58.200 0.009 0.000 0.991 275 S CB -0.351 62.880 63.200 0.052 0.000 0.823 275 S HN 0.555 nan 8.310 nan 0.000 0.469 276 A N 1.459 124.316 122.820 0.062 0.000 1.877 276 A HA -0.183 4.065 4.320 -0.120 0.000 0.216 276 A C 2.103 179.710 177.584 0.038 0.000 1.186 276 A CA 1.437 53.575 52.037 0.167 0.000 0.620 276 A CB -0.651 18.533 19.000 0.307 0.000 0.822 276 A HN 0.527 nan 8.150 nan 0.000 0.443 277 Q N -0.303 119.507 119.800 0.016 0.000 2.084 277 Q HA -0.189 4.079 4.340 -0.120 0.000 0.202 277 Q C 1.904 177.867 176.000 -0.060 0.000 0.978 277 Q CA 1.694 57.489 55.803 -0.013 0.000 0.844 277 Q CB -0.318 28.411 28.738 -0.015 0.000 0.898 277 Q HN 0.803 nan 8.270 nan 0.000 0.426 278 N N 0.251 118.913 118.700 -0.063 0.000 2.223 278 N HA -0.136 4.532 4.740 -0.120 0.000 0.185 278 N C 1.170 176.587 175.510 -0.156 0.000 1.016 278 N CA 0.652 53.657 53.050 -0.074 0.000 0.863 278 N CB 0.021 38.496 38.487 -0.020 0.000 0.983 278 N HN 0.106 nan 8.380 nan 0.000 0.429 279 R N 0.759 121.089 120.500 -0.283 0.000 2.334 279 R HA 0.166 4.434 4.340 -0.120 0.000 0.220 279 R C -0.213 175.723 176.300 -0.607 0.000 0.917 279 R CA -0.058 55.710 56.100 -0.553 0.000 1.073 279 R CB 0.208 29.915 30.300 -0.988 0.000 1.056 279 R HN 0.178 nan 8.270 nan 0.000 0.506 280 N N 0.071 118.592 118.700 -0.298 0.000 2.747 280 N HA -0.200 4.468 4.740 -0.120 0.000 0.249 280 N C -1.166 174.333 175.510 -0.019 0.000 1.107 280 N CA 1.168 54.135 53.050 -0.139 0.000 0.707 280 N CB -1.145 37.277 38.487 -0.109 0.000 1.054 280 N HN 0.177 nan 8.380 nan 0.000 0.555 281 Y N 0.370 120.616 120.300 -0.090 0.000 2.519 281 Y HA 0.398 4.876 4.550 -0.120 0.000 0.324 281 Y C 1.183 177.096 175.900 0.022 0.000 1.214 281 Y CA -1.862 56.140 58.100 -0.163 0.000 1.260 281 Y CB 0.636 38.920 38.460 -0.293 0.000 1.311 281 Y HN -0.049 nan 8.280 nan 0.000 0.505 282 S N 0.871 116.751 115.700 0.299 0.000 2.443 282 S HA 0.314 4.712 4.470 -0.120 0.000 0.284 282 S C 0.965 175.767 174.600 0.336 0.000 1.206 282 S CA -0.018 58.366 58.200 0.305 0.000 1.074 282 S CB -0.091 63.301 63.200 0.320 0.000 0.963 282 S HN 0.779 nan 8.310 nan 0.000 0.501 283 A N 5.623 128.558 122.820 0.192 0.000 1.969 283 A HA 0.131 4.379 4.320 -0.120 0.000 0.218 283 A C 2.375 180.017 177.584 0.096 0.000 1.169 283 A CA 1.528 53.646 52.037 0.135 0.000 0.635 283 A CB -1.126 17.919 19.000 0.075 0.000 0.810 283 A HN 1.138 nan 8.150 nan 0.000 0.445 284 A N 0.220 123.093 122.820 0.089 0.000 1.933 284 A HA -0.200 4.048 4.320 -0.120 0.000 0.218 284 A C 1.748 179.348 177.584 0.026 0.000 1.175 284 A CA 1.894 53.963 52.037 0.054 0.000 0.628 284 A CB -0.540 18.491 19.000 0.051 0.000 0.814 284 A HN 0.458 nan 8.150 nan 0.000 0.444 285 D N -0.305 120.124 120.400 0.048 0.000 2.144 285 D HA -0.091 4.477 4.640 -0.120 0.000 0.199 285 D C 2.078 178.232 176.300 -0.244 0.000 0.984 285 D CA 1.428 55.379 54.000 -0.082 0.000 0.834 285 D CB -0.361 40.429 40.800 -0.016 0.000 0.955 285 D HN 0.249 nan 8.370 nan 0.000 0.465 286 V N 0.892 120.696 119.914 -0.184 0.000 2.358 286 V HA -0.196 3.852 4.120 -0.120 0.000 0.246 286 V C 2.494 178.559 176.094 -0.049 0.000 1.047 286 V CA 1.757 63.925 62.300 -0.221 0.000 1.035 286 V CB -0.835 30.947 31.823 -0.068 0.000 0.658 286 V HN 0.194 nan 8.190 nan 0.000 0.452 287 T N -0.343 114.235 114.554 0.039 0.000 2.720 287 T HA -0.254 4.023 4.350 -0.120 0.000 0.268 287 T C 2.059 176.791 174.700 0.053 0.000 1.037 287 T CA 1.896 64.052 62.100 0.094 0.000 1.144 287 T CB -0.264 68.637 68.868 0.056 0.000 0.864 287 T HN 0.374 nan 8.240 nan 0.000 0.444 288 R N 0.707 121.194 120.500 -0.021 0.000 2.081 288 R HA -0.034 4.234 4.340 -0.120 0.000 0.235 288 R C 2.649 178.902 176.300 -0.078 0.000 1.131 288 R CA 1.354 57.429 56.100 -0.043 0.000 0.960 288 R CB -0.443 29.818 30.300 -0.065 0.000 0.856 288 R HN 0.377 nan 8.270 nan 0.000 0.436 289 A N 0.352 123.065 122.820 -0.179 0.000 1.883 289 A HA -0.174 4.074 4.320 -0.120 0.000 0.217 289 A C 1.932 179.393 177.584 -0.205 0.000 1.186 289 A CA 1.354 53.232 52.037 -0.264 0.000 0.624 289 A CB -0.721 18.004 19.000 -0.459 0.000 0.822 289 A HN 0.354 nan 8.150 nan 0.000 0.444 290 F N 0.020 119.917 119.950 -0.088 0.000 2.146 290 F HA -0.096 4.360 4.527 -0.120 0.000 0.298 290 F C 2.977 178.749 175.800 -0.046 0.000 1.096 290 F CA 1.314 59.270 58.000 -0.074 0.000 1.275 290 F CB -0.763 38.192 39.000 -0.075 0.000 1.008 290 F HN 0.251 nan 8.300 nan 0.000 0.480 291 S N -0.680 115.111 115.700 0.151 0.000 2.383 291 S HA -0.196 4.202 4.470 -0.120 0.000 0.229 291 S C 2.131 176.761 174.600 0.051 0.000 1.030 291 S CA 2.018 60.268 58.200 0.083 0.000 1.002 291 S CB -0.548 62.683 63.200 0.051 0.000 0.829 291 S HN 0.408 nan 8.310 nan 0.000 0.467 292 T N 1.640 116.207 114.554 0.022 0.000 2.759 292 T HA -0.097 4.181 4.350 -0.120 0.000 0.269 292 T C 1.591 176.301 174.700 0.017 0.000 1.042 292 T CA 1.625 63.727 62.100 0.004 0.000 1.140 292 T CB -0.430 68.421 68.868 -0.027 0.000 0.864 292 T HN 0.557 nan 8.240 nan 0.000 0.455 293 V N -1.236 118.696 119.914 0.030 0.000 3.514 293 V HA 0.650 4.698 4.120 -0.120 0.000 0.301 293 V C 1.358 177.483 176.094 0.052 0.000 1.346 293 V CA 0.145 62.466 62.300 0.036 0.000 1.156 293 V CB -0.799 31.041 31.823 0.028 0.000 1.029 293 V HN 0.543 nan 8.190 nan 0.000 0.428 294 G N -0.151 108.687 108.800 0.064 0.000 2.137 294 G HA2 -0.181 3.707 3.960 -0.120 0.000 0.237 294 G HA3 -0.181 3.707 3.960 -0.120 0.000 0.237 294 G C -0.089 174.862 174.900 0.084 0.000 1.002 294 G CA 0.047 45.190 45.100 0.071 0.000 0.702 294 G HN 0.893 nan 8.290 nan 0.000 0.515 295 V N 0.739 120.715 119.914 0.103 0.000 2.459 295 V HA 0.810 4.858 4.120 -0.120 0.000 0.295 295 V C 0.236 176.359 176.094 0.048 0.000 1.029 295 V CA 0.002 62.354 62.300 0.087 0.000 0.874 295 V CB 1.964 33.852 31.823 0.108 0.000 0.985 295 V HN 0.351 nan 8.190 nan 0.000 0.438 296 T N 2.849 117.406 114.554 0.004 0.000 2.928 296 T HA 0.205 4.483 4.350 -0.120 0.000 0.296 296 T C -0.493 174.180 174.700 -0.045 0.000 1.000 296 T CA -0.372 61.721 62.100 -0.011 0.000 0.989 296 T CB 1.353 70.228 68.868 0.012 0.000 1.005 296 T HN 0.852 nan 8.240 nan 0.000 0.442 297 c N 5.834 124.395 118.600 -0.063 0.000 2.651 297 c HA 0.400 4.898 4.570 -0.120 0.000 0.410 297 c C -1.452 172.620 174.090 -0.031 0.000 1.372 297 c CA -1.171 55.120 56.329 -0.063 0.000 1.707 297 c CB -1.011 41.459 42.510 -0.067 0.000 2.501 297 c HN 0.699 nan 8.230 nan 0.000 0.598 298 P HA 0.000 nan 4.420 nan 0.000 0.216 298 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 298 P CB 0.000 31.691 31.700 -0.015 0.000 0.726