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 1bx0_1_A DATA FIRST_RESID 19 DATA SEQUENCE HSKKMEEGIT VNKFKPKTPY VGRCLLNTKI TGDDAPGETW HMVFSHEGEI DATA SEQUENCE PYREGQSVGV IPDGEDKNGK PHKLRLYSIA SSALGDFGDA KSVSLCVKRL DATA SEQUENCE IYTNDAGETI KGVCSNFLCD LKPGAEVKLT GPVGKEMLMP KDPNATIIML DATA SEQUENCE GTGTGIAPFR SFLWKMFFEK HDDYKFNGLA WLFLGVPTSS SLLYKEEFEK DATA SEQUENCE MKEKAPDNFR LDFAVSREQT NEKGEKMYIQ TRMAQYAVEL WEMLKKDNTY DATA SEQUENCE FYMCGLKGME KGIDDIMVSL AAAEGIDWIE YKRQLKKAEQ WNVLVY 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 19 H HA 0.000 nan 4.556 nan 0.000 0.296 19 H C 0.000 175.348 175.328 0.033 0.000 0.993 19 H CA 0.000 56.064 56.048 0.026 0.000 1.023 19 H CB 0.000 29.779 29.762 0.028 0.000 1.292 20 S N 0.222 116.005 115.700 0.137 0.000 2.568 20 S HA 0.374 4.847 4.470 0.006 0.000 0.293 20 S C 0.533 175.194 174.600 0.102 0.000 1.089 20 S CA -0.804 57.454 58.200 0.097 0.000 0.945 20 S CB 1.495 64.730 63.200 0.059 0.000 1.077 20 S HN 0.609 nan 8.310 nan 0.000 0.485 21 K N 1.232 121.699 120.400 0.111 0.000 2.367 21 K HA 0.206 4.529 4.320 0.006 0.000 0.194 21 K C 0.077 176.696 176.600 0.033 0.000 1.027 21 K CA 0.338 56.696 56.287 0.118 0.000 1.075 21 K CB 0.283 32.926 32.500 0.237 0.000 0.845 21 K HN 0.379 nan 8.250 nan 0.000 0.529 22 K N 0.657 121.076 120.400 0.032 0.000 2.139 22 K HA 0.351 4.675 4.320 0.006 0.000 0.243 22 K C -0.035 176.548 176.600 -0.027 0.000 0.983 22 K CA -0.588 55.691 56.287 -0.013 0.000 0.890 22 K CB 1.327 33.849 32.500 0.037 0.000 1.090 22 K HN -0.121 nan 8.250 nan 0.000 0.445 23 M N 2.445 122.002 119.600 -0.072 0.000 3.442 23 M HA 0.008 4.491 4.480 0.006 0.000 0.232 23 M C 0.491 176.762 176.300 -0.049 0.000 1.508 23 M CA 0.548 55.799 55.300 -0.081 0.000 1.647 23 M CB -0.315 32.191 32.600 -0.157 0.000 1.126 23 M HN 0.557 nan 8.290 nan 0.000 0.557 24 E N 0.283 120.472 120.200 -0.018 0.000 2.415 24 E HA -0.011 4.342 4.350 0.006 0.000 0.197 24 E C -0.279 176.318 176.600 -0.005 0.000 1.007 24 E CA 0.195 56.593 56.400 -0.003 0.000 0.890 24 E CB 0.579 30.287 29.700 0.012 0.000 0.891 24 E HN 0.530 nan 8.360 nan 0.000 0.496 25 E N 0.087 120.282 120.200 -0.009 0.000 2.351 25 E HA 0.198 4.552 4.350 0.006 0.000 0.266 25 E C 0.545 177.138 176.600 -0.012 0.000 1.031 25 E CA 0.703 57.100 56.400 -0.006 0.000 0.911 25 E CB 0.627 30.326 29.700 -0.002 0.000 0.986 25 E HN 0.257 nan 8.360 nan 0.000 0.446 26 G N 2.935 111.731 108.800 -0.008 0.000 2.176 26 G HA2 -0.290 3.674 3.960 0.006 0.000 0.252 26 G HA3 -0.290 3.674 3.960 0.006 0.000 0.252 26 G C 0.374 175.267 174.900 -0.012 0.000 1.024 26 G CA 0.332 45.426 45.100 -0.010 0.000 0.755 26 G HN 0.608 nan 8.290 nan 0.000 0.507 27 I N -1.930 118.635 120.570 -0.008 0.000 2.823 27 I HA 0.687 4.861 4.170 0.006 0.000 0.290 27 I C 0.323 176.440 176.117 0.001 0.000 1.091 27 I CA -0.415 60.883 61.300 -0.003 0.000 1.365 27 I CB 1.033 39.036 38.000 0.006 0.000 1.427 27 I HN -0.004 nan 8.210 nan 0.000 0.583 28 T N 4.102 118.660 114.554 0.008 0.000 2.797 28 T HA 0.583 4.936 4.350 0.006 0.000 0.279 28 T C -0.395 174.316 174.700 0.018 0.000 0.991 28 T CA -0.428 61.676 62.100 0.006 0.000 0.979 28 T CB 1.727 70.597 68.868 0.004 0.000 0.943 28 T HN 0.438 nan 8.240 nan 0.000 0.444 29 V N 3.954 123.873 119.914 0.008 0.000 2.577 29 V HA 0.412 4.535 4.120 0.006 0.000 0.303 29 V C 0.341 176.438 176.094 0.005 0.000 1.042 29 V CA -1.033 61.276 62.300 0.015 0.000 0.872 29 V CB 1.492 33.323 31.823 0.013 0.000 0.998 29 V HN 1.096 nan 8.190 nan 0.000 0.423 30 N N 2.624 121.337 118.700 0.022 0.000 2.725 30 N HA -0.234 4.510 4.740 0.006 0.000 0.251 30 N C 1.420 176.912 175.510 -0.031 0.000 1.031 30 N CA 0.906 53.967 53.050 0.020 0.000 0.720 30 N CB -0.318 38.178 38.487 0.014 0.000 0.930 30 N HN 0.805 nan 8.380 nan 0.000 0.543 31 K N -0.185 120.176 120.400 -0.065 0.000 2.097 31 K HA -0.044 4.280 4.320 0.006 0.000 0.205 31 K C -0.186 176.141 176.600 -0.456 0.000 1.050 31 K CA 1.108 57.236 56.287 -0.265 0.000 0.938 31 K CB 0.159 32.485 32.500 -0.291 0.000 0.718 31 K HN 0.202 nan 8.250 nan 0.000 0.442 32 F N 1.166 121.139 119.950 0.038 0.000 2.458 32 F HA 0.400 4.930 4.527 0.005 0.000 0.336 32 F C -0.114 175.712 175.800 0.042 0.000 1.114 32 F CA -0.766 57.268 58.000 0.058 0.000 0.987 32 F CB 1.886 40.945 39.000 0.099 0.000 1.130 32 F HN -0.259 nan 8.300 nan 0.000 0.458 33 K N 3.432 123.948 120.400 0.194 0.000 2.306 33 K HA 0.421 4.744 4.320 0.006 0.000 0.236 33 K C -2.037 174.627 176.600 0.107 0.000 1.013 33 K CA -1.794 54.562 56.287 0.115 0.000 0.857 33 K CB 1.451 33.987 32.500 0.060 0.000 1.214 33 K HN 0.133 nan 8.250 nan 0.000 0.449 34 P HA -0.165 nan 4.420 nan 0.000 0.217 34 P C 0.344 177.668 177.300 0.040 0.000 1.148 34 P CA 1.440 64.569 63.100 0.048 0.000 0.828 34 P CB 0.253 31.971 31.700 0.031 0.000 0.783 35 K N -1.305 119.120 120.400 0.041 0.000 2.366 35 K HA 0.034 4.358 4.320 0.006 0.000 0.198 35 K C 0.374 177.001 176.600 0.046 0.000 1.044 35 K CA 1.272 57.578 56.287 0.031 0.000 0.973 35 K CB -0.163 32.351 32.500 0.024 0.000 0.767 35 K HN 0.259 nan 8.250 nan 0.000 0.475 36 T N -0.053 114.550 114.554 0.080 0.000 3.583 36 T HA 0.234 4.587 4.350 0.006 0.000 0.266 36 T C -2.766 172.064 174.700 0.216 0.000 1.296 36 T CA -1.719 60.454 62.100 0.121 0.000 1.668 36 T CB 1.201 70.140 68.868 0.118 0.000 0.832 36 T HN -0.150 nan 8.240 nan 0.000 0.649 37 P HA 0.229 nan 4.420 nan 0.000 0.274 37 P C -0.891 176.417 177.300 0.013 0.000 1.246 37 P CA -0.516 62.656 63.100 0.119 0.000 0.795 37 P CB 0.866 32.577 31.700 0.017 0.000 1.006 38 Y N 0.919 120.999 120.300 -0.366 0.000 2.313 38 Y HA 0.350 4.903 4.550 0.005 0.000 0.332 38 Y C -0.683 175.013 175.900 -0.339 0.000 1.071 38 Y CA -0.519 57.154 58.100 -0.713 0.000 1.169 38 Y CB 0.856 38.378 38.460 -1.563 0.000 1.192 38 Y HN 0.015 nan 8.280 nan 0.000 0.487 39 V N 7.568 126.811 119.914 -1.118 0.000 2.318 39 V HA 0.543 4.666 4.120 0.006 0.000 0.271 39 V C 0.592 176.192 176.094 -0.822 0.000 1.030 39 V CA -0.072 61.802 62.300 -0.710 0.000 0.844 39 V CB 0.370 31.944 31.823 -0.416 0.000 1.015 39 V HN 1.015 nan 8.190 nan 0.000 0.460 40 G N 4.505 113.063 108.800 -0.402 0.000 2.705 40 G HA2 0.734 4.697 3.960 0.006 0.000 0.299 40 G HA3 0.734 4.697 3.960 0.006 0.000 0.299 40 G C -0.748 174.086 174.900 -0.111 0.000 1.315 40 G CA -0.837 44.221 45.100 -0.070 0.000 1.045 40 G HN 0.544 nan 8.290 nan 0.000 0.517 41 R N -1.618 118.880 120.500 -0.004 0.000 2.750 41 R HA 0.401 4.744 4.340 0.006 0.000 0.281 41 R C -1.010 175.345 176.300 0.092 0.000 0.972 41 R CA -0.597 55.492 56.100 -0.018 0.000 0.912 41 R CB 2.127 32.426 30.300 -0.002 0.000 1.187 41 R HN 0.575 nan 8.270 nan 0.000 0.464 42 C N 4.699 124.049 119.300 0.084 0.000 2.576 42 C HA 0.244 4.707 4.460 0.006 0.000 0.401 42 C C 1.544 176.625 174.990 0.151 0.000 1.314 42 C CA -0.285 58.889 59.018 0.260 0.000 1.855 42 C CB -0.871 26.970 27.740 0.169 0.000 2.537 42 C HN 0.830 nan 8.230 nan 0.000 0.578 43 L N 4.287 125.605 121.223 0.158 0.000 2.262 43 L HA 0.331 4.675 4.340 0.006 0.000 0.197 43 L C 0.092 177.011 176.870 0.083 0.000 1.073 43 L CA 0.629 55.519 54.840 0.083 0.000 0.800 43 L CB -0.343 41.756 42.059 0.066 0.000 0.987 43 L HN 0.516 nan 8.230 nan 0.000 0.470 44 L N -0.838 120.442 121.223 0.095 0.000 2.424 44 L HA 0.459 4.803 4.340 0.006 0.000 0.258 44 L C -1.031 175.883 176.870 0.074 0.000 0.995 44 L CA -0.379 54.521 54.840 0.100 0.000 0.821 44 L CB 2.163 44.311 42.059 0.147 0.000 1.383 44 L HN -0.110 nan 8.230 nan 0.000 0.410 45 N N 0.159 118.933 118.700 0.123 0.000 2.549 45 N HA 0.498 5.241 4.740 0.006 0.000 0.290 45 N C -1.818 173.891 175.510 0.332 0.000 1.122 45 N CA -0.277 52.887 53.050 0.189 0.000 0.885 45 N CB 1.931 40.495 38.487 0.127 0.000 1.455 45 N HN 0.574 nan 8.380 nan 0.000 0.521 46 T N 1.518 116.264 114.554 0.319 0.000 2.876 46 T HA 0.351 4.704 4.350 0.006 0.000 0.289 46 T C -0.197 174.414 174.700 -0.147 0.000 1.014 46 T CA -0.652 61.529 62.100 0.135 0.000 0.986 46 T CB 1.872 70.782 68.868 0.069 0.000 1.021 46 T HN 0.287 nan 8.240 nan 0.000 0.458 47 K N 2.861 122.830 120.400 -0.718 0.000 2.312 47 K HA 0.332 4.656 4.320 0.006 0.000 0.287 47 K C 0.920 177.185 176.600 -0.558 0.000 1.062 47 K CA -0.415 55.142 56.287 -1.216 0.000 0.934 47 K CB 0.149 31.802 32.500 -1.412 0.000 1.027 47 K HN 0.714 nan 8.250 nan 0.000 0.478 48 I N 0.579 120.883 120.570 -0.443 0.000 3.976 48 I HA 0.128 4.302 4.170 0.006 0.000 0.337 48 I C -0.039 175.910 176.117 -0.280 0.000 1.359 48 I CA -0.620 60.490 61.300 -0.316 0.000 1.098 48 I CB 0.470 38.273 38.000 -0.327 0.000 1.027 48 I HN 0.330 nan 8.210 nan 0.000 0.394 49 T N -0.940 113.447 114.554 -0.278 0.000 2.925 49 T HA 0.728 5.081 4.350 0.006 0.000 0.285 49 T C 0.530 175.125 174.700 -0.174 0.000 1.021 49 T CA -0.378 61.608 62.100 -0.191 0.000 1.042 49 T CB 1.869 70.651 68.868 -0.142 0.000 1.037 49 T HN 0.204 nan 8.240 nan 0.000 0.481 50 G N 0.203 108.928 108.800 -0.125 0.000 2.616 50 G HA2 0.233 4.197 3.960 0.006 0.000 0.268 50 G HA3 0.233 4.197 3.960 0.006 0.000 0.268 50 G C 0.445 175.296 174.900 -0.082 0.000 1.213 50 G CA -0.599 44.440 45.100 -0.102 0.000 0.926 50 G HN 0.839 nan 8.290 nan 0.000 0.523 51 D N -0.838 119.524 120.400 -0.063 0.000 2.219 51 D HA -0.127 4.516 4.640 0.006 0.000 0.205 51 D C 1.710 177.995 176.300 -0.025 0.000 0.970 51 D CA 0.859 54.835 54.000 -0.041 0.000 0.851 51 D CB 0.176 40.958 40.800 -0.030 0.000 0.943 51 D HN 0.450 nan 8.370 nan 0.000 0.488 52 D N 1.897 122.280 120.400 -0.029 0.000 2.087 52 D HA -0.139 4.505 4.640 0.006 0.000 0.192 52 D C 0.533 176.825 176.300 -0.013 0.000 0.993 52 D CA 0.799 54.787 54.000 -0.019 0.000 0.828 52 D CB -0.281 40.504 40.800 -0.025 0.000 0.968 52 D HN -0.006 nan 8.370 nan 0.000 0.448 53 A N 1.423 124.231 122.820 -0.021 0.000 2.615 53 A HA 0.033 4.356 4.320 0.006 0.000 0.240 53 A C -1.964 175.625 177.584 0.009 0.000 1.003 53 A CA -0.136 51.895 52.037 -0.010 0.000 0.778 53 A CB -0.363 18.622 19.000 -0.026 0.000 0.907 53 A HN 0.329 nan 8.150 nan 0.000 0.507 54 P HA 0.410 nan 4.420 nan 0.000 0.273 54 P C 0.333 177.664 177.300 0.052 0.000 1.428 54 P CA 1.318 64.441 63.100 0.039 0.000 0.995 54 P CB -0.039 31.687 31.700 0.044 0.000 1.286 55 G N 3.453 112.288 108.800 0.058 0.000 2.675 55 G HA2 -0.078 3.886 3.960 0.006 0.000 0.686 55 G HA3 -0.078 3.886 3.960 0.006 0.000 0.686 55 G C -1.105 173.840 174.900 0.076 0.000 1.215 55 G CA -0.923 44.226 45.100 0.082 0.000 0.777 55 G HN 0.569 nan 8.290 nan 0.000 0.638 56 E N -0.181 120.093 120.200 0.123 0.000 2.202 56 E HA 0.762 5.115 4.350 0.006 0.000 0.272 56 E C -0.609 176.092 176.600 0.168 0.000 0.951 56 E CA -0.942 55.520 56.400 0.103 0.000 0.813 56 E CB 2.125 31.927 29.700 0.169 0.000 1.151 56 E HN 0.398 nan 8.360 nan 0.000 0.398 57 T N 1.715 116.288 114.554 0.032 0.000 2.848 57 T HA 0.372 4.726 4.350 0.006 0.000 0.285 57 T C -1.375 173.304 174.700 -0.036 0.000 0.995 57 T CA -0.719 61.442 62.100 0.102 0.000 0.970 57 T CB 0.456 69.346 68.868 0.037 0.000 0.976 57 T HN 0.366 nan 8.240 nan 0.000 0.441 58 W N 1.373 122.679 121.300 0.011 0.000 2.689 58 W HA 0.526 5.188 4.660 0.004 0.000 0.340 58 W C -0.060 176.482 176.519 0.038 0.000 1.060 58 W CA -0.801 56.550 57.345 0.009 0.000 1.218 58 W CB 0.836 30.288 29.460 -0.013 0.000 1.410 58 W HN 0.670 nan 8.180 nan 0.000 0.528 59 H N 4.023 123.180 119.070 0.144 0.000 2.551 59 H HA 0.587 5.146 4.556 0.005 0.000 0.321 59 H C -0.364 174.991 175.328 0.045 0.000 1.028 59 H CA -0.662 55.440 56.048 0.090 0.000 1.215 59 H CB 0.631 30.450 29.762 0.096 0.000 1.414 59 H HN 0.416 nan 8.280 nan 0.000 0.480 60 M N 3.673 123.022 119.600 -0.418 0.000 2.535 60 M HA 0.642 5.126 4.480 0.006 0.000 0.314 60 M C -1.732 174.112 176.300 -0.760 0.000 1.153 60 M CA -1.279 53.755 55.300 -0.443 0.000 0.924 60 M CB 2.332 34.708 32.600 -0.374 0.000 1.710 60 M HN 0.231 nan 8.290 nan 0.000 0.451 61 V N 3.044 122.641 119.914 -0.527 0.000 2.495 61 V HA 0.625 4.749 4.120 0.006 0.000 0.298 61 V C -1.125 174.805 176.094 -0.274 0.000 1.031 61 V CA -0.396 61.660 62.300 -0.407 0.000 0.871 61 V CB 1.583 33.391 31.823 -0.025 0.000 0.988 61 V HN 0.736 nan 8.190 nan 0.000 0.432 62 F N 1.317 121.290 119.950 0.037 0.000 2.522 62 F HA 0.617 5.147 4.527 0.005 0.000 0.324 62 F C 0.583 176.449 175.800 0.110 0.000 1.077 62 F CA -1.160 56.874 58.000 0.057 0.000 0.944 62 F CB 2.016 41.045 39.000 0.049 0.000 1.175 62 F HN 0.413 nan 8.300 nan 0.000 0.468 63 S N 0.358 116.239 115.700 0.301 0.000 2.513 63 S HA 0.329 4.803 4.470 0.006 0.000 0.276 63 S C 0.087 174.853 174.600 0.276 0.000 1.254 63 S CA -0.209 58.099 58.200 0.180 0.000 1.053 63 S CB 0.003 63.261 63.200 0.098 0.000 0.958 63 S HN 0.817 nan 8.310 nan 0.000 0.491 64 H N 1.122 120.278 119.070 0.142 0.000 3.398 64 H HA 0.453 5.013 4.556 0.006 0.000 0.260 64 H C 0.063 175.348 175.328 -0.071 0.000 1.189 64 H CA 0.062 56.116 56.048 0.009 0.000 1.145 64 H CB -0.113 29.566 29.762 -0.139 0.000 1.599 64 H HN 0.614 nan 8.280 nan 0.000 0.615 65 E N 0.976 121.086 120.200 -0.150 0.000 2.539 65 E HA -0.251 4.103 4.350 0.006 0.000 0.253 65 E C 1.299 177.859 176.600 -0.067 0.000 1.145 65 E CA 1.294 57.644 56.400 -0.082 0.000 0.738 65 E CB -2.002 27.734 29.700 0.061 0.000 1.308 65 E HN 1.051 nan 8.360 nan 0.000 0.409 66 G N -0.106 108.599 108.800 -0.158 0.000 2.184 66 G HA2 -0.385 3.579 3.960 0.006 0.000 0.264 66 G HA3 -0.385 3.579 3.960 0.006 0.000 0.264 66 G C 0.781 175.789 174.900 0.181 0.000 0.975 66 G CA 0.627 45.769 45.100 0.071 0.000 0.642 66 G HN 0.330 nan 8.290 nan 0.000 0.536 67 E N -0.338 119.970 120.200 0.181 0.000 2.208 67 E HA 0.073 4.427 4.350 0.006 0.000 0.193 67 E C 1.429 178.101 176.600 0.120 0.000 0.988 67 E CA 0.606 57.059 56.400 0.089 0.000 0.828 67 E CB 0.147 29.762 29.700 -0.143 0.000 0.763 67 E HN 0.688 nan 8.360 nan 0.000 0.478 68 I N 3.760 124.306 120.570 -0.039 0.000 2.347 68 I HA 0.127 4.300 4.170 0.006 0.000 0.283 68 I C -2.161 173.920 176.117 -0.060 0.000 1.058 68 I CA -1.813 59.420 61.300 -0.112 0.000 1.202 68 I CB 1.323 39.084 38.000 -0.400 0.000 1.386 68 I HN -0.270 nan 8.210 nan 0.000 0.475 69 P HA 0.101 nan 4.420 nan 0.000 0.231 69 P C -0.834 176.450 177.300 -0.027 0.000 1.811 69 P CA -0.158 62.924 63.100 -0.030 0.000 1.051 69 P CB -0.505 31.190 31.700 -0.008 0.000 1.951 70 Y N 0.634 120.908 120.300 -0.043 0.000 2.334 70 Y HA 0.643 5.197 4.550 0.006 0.000 0.325 70 Y C 0.277 176.165 175.900 -0.020 0.000 1.308 70 Y CA -1.340 56.740 58.100 -0.033 0.000 1.389 70 Y CB 0.850 39.281 38.460 -0.049 0.000 1.328 70 Y HN 0.048 nan 8.280 nan 0.000 0.532 71 R N 0.544 121.156 120.500 0.187 0.000 2.807 71 R HA 0.308 4.651 4.340 0.006 0.000 0.276 71 R C -1.193 175.216 176.300 0.181 0.000 0.979 71 R CA -0.957 55.186 56.100 0.071 0.000 0.928 71 R CB 1.414 31.715 30.300 0.002 0.000 1.191 71 R HN 0.823 nan 8.270 nan 0.000 0.471 72 E N 0.485 120.746 120.200 0.101 0.000 2.608 72 E HA 0.105 4.458 4.350 0.006 0.000 0.259 72 E C 0.892 177.612 176.600 0.200 0.000 0.951 72 E CA 2.048 58.541 56.400 0.155 0.000 0.945 72 E CB 0.422 30.150 29.700 0.048 0.000 0.916 72 E HN 0.824 nan 8.360 nan 0.000 0.477 73 G N 2.204 111.160 108.800 0.260 0.000 2.234 73 G HA2 -0.295 3.669 3.960 0.006 0.000 0.235 73 G HA3 -0.295 3.669 3.960 0.006 0.000 0.235 73 G C 0.320 175.289 174.900 0.114 0.000 0.997 73 G CA 0.048 45.297 45.100 0.248 0.000 0.623 73 G HN 0.469 nan 8.290 nan 0.000 0.514 74 Q N 0.350 120.206 119.800 0.094 0.000 2.316 74 Q HA 0.679 5.022 4.340 0.006 0.000 0.215 74 Q C -0.042 175.950 176.000 -0.013 0.000 1.020 74 Q CA 0.235 56.069 55.803 0.052 0.000 0.970 74 Q CB 1.047 29.831 28.738 0.078 0.000 1.187 74 Q HN 0.328 nan 8.270 nan 0.000 0.546 75 S N -0.267 115.422 115.700 -0.019 0.000 2.634 75 S HA 0.680 5.153 4.470 0.006 0.000 0.296 75 S C -0.957 173.625 174.600 -0.031 0.000 1.104 75 S CA -0.875 57.300 58.200 -0.041 0.000 0.920 75 S CB 1.775 64.952 63.200 -0.039 0.000 1.111 75 S HN 0.465 nan 8.310 nan 0.000 0.493 76 V N -1.022 118.885 119.914 -0.011 0.000 2.914 76 V HA 1.002 5.125 4.120 0.006 0.000 0.314 76 V C 0.179 176.322 176.094 0.082 0.000 1.084 76 V CA -0.883 61.431 62.300 0.024 0.000 0.963 76 V CB 1.251 33.079 31.823 0.008 0.000 1.025 76 V HN 0.944 nan 8.190 nan 0.000 0.432 77 G N 1.128 109.977 108.800 0.082 0.000 2.389 77 G HA2 0.613 4.576 3.960 0.006 0.000 0.317 77 G HA3 0.613 4.576 3.960 0.006 0.000 0.317 77 G C -1.038 173.935 174.900 0.122 0.000 1.137 77 G CA -0.697 44.461 45.100 0.097 0.000 0.870 77 G HN 0.963 nan 8.290 nan 0.000 0.496 78 V N 2.633 122.645 119.914 0.164 0.000 2.540 78 V HA 0.374 4.497 4.120 0.006 0.000 0.302 78 V C -0.171 175.957 176.094 0.057 0.000 1.035 78 V CA -0.574 61.795 62.300 0.115 0.000 0.873 78 V CB 1.717 33.627 31.823 0.145 0.000 0.992 78 V HN 0.630 nan 8.190 nan 0.000 0.428 79 I N 7.763 128.325 120.570 -0.013 0.000 2.306 79 I HA 0.327 4.501 4.170 0.006 0.000 0.288 79 I C -2.060 173.927 176.117 -0.216 0.000 1.036 79 I CA -1.763 59.499 61.300 -0.065 0.000 1.221 79 I CB 1.830 39.801 38.000 -0.048 0.000 1.385 79 I HN 0.430 nan 8.210 nan 0.000 0.472 80 P HA 0.091 nan 4.420 nan 0.000 0.271 80 P C -0.782 176.095 177.300 -0.704 0.000 1.218 80 P CA -0.328 62.221 63.100 -0.918 0.000 0.780 80 P CB 0.824 32.099 31.700 -0.708 0.000 0.901 81 D N 0.420 120.178 120.400 -1.070 0.000 2.400 81 D HA 0.384 5.028 4.640 0.006 0.000 0.238 81 D C 1.211 177.454 176.300 -0.096 0.000 1.157 81 D CA 1.457 55.236 54.000 -0.367 0.000 0.889 81 D CB 0.164 40.879 40.800 -0.142 0.000 1.199 81 D HN 0.725 nan 8.370 nan 0.000 0.436 82 G N 1.176 109.950 108.800 -0.043 0.000 2.483 82 G HA2 -0.029 3.935 3.960 0.006 0.000 0.521 82 G HA3 -0.029 3.935 3.960 0.006 0.000 0.521 82 G C -1.127 173.613 174.900 -0.266 0.000 1.278 82 G CA -0.828 44.246 45.100 -0.044 0.000 0.965 82 G HN 0.468 nan 8.290 nan 0.000 0.504 83 E N 0.110 120.089 120.200 -0.368 0.000 2.336 83 E HA 0.521 4.874 4.350 0.006 0.000 0.267 83 E C -0.582 175.665 176.600 -0.588 0.000 0.906 83 E CA -0.699 55.412 56.400 -0.481 0.000 0.781 83 E CB 1.686 31.251 29.700 -0.224 0.000 1.261 83 E HN 0.745 nan 8.360 nan 0.000 0.436 84 D N 0.243 120.359 120.400 -0.472 0.000 2.447 84 D HA -0.028 4.616 4.640 0.006 0.000 0.265 84 D C 0.728 176.969 176.300 -0.099 0.000 1.250 84 D CA -0.456 53.418 54.000 -0.210 0.000 1.046 84 D CB 0.470 41.215 40.800 -0.091 0.000 1.095 84 D HN 0.491 nan 8.370 nan 0.000 0.555 85 K N -0.932 119.451 120.400 -0.029 0.000 2.442 85 K HA -0.085 4.239 4.320 0.006 0.000 0.198 85 K C 0.213 176.797 176.600 -0.028 0.000 1.044 85 K CA 0.790 57.066 56.287 -0.018 0.000 0.948 85 K CB -0.419 32.083 32.500 0.004 0.000 0.762 85 K HN 0.208 nan 8.250 nan 0.000 0.472 86 N N 0.495 119.171 118.700 -0.040 0.000 2.214 86 N HA 0.068 4.812 4.740 0.006 0.000 0.214 86 N C 0.709 176.189 175.510 -0.050 0.000 1.132 86 N CA 0.678 53.706 53.050 -0.037 0.000 0.856 86 N CB 1.264 39.734 38.487 -0.029 0.000 1.020 86 N HN 0.509 nan 8.380 nan 0.000 0.509 87 G N 1.083 109.841 108.800 -0.070 0.000 2.212 87 G HA2 -0.335 3.628 3.960 0.006 0.000 0.266 87 G HA3 -0.335 3.628 3.960 0.006 0.000 0.266 87 G C 0.314 175.158 174.900 -0.093 0.000 0.978 87 G CA 0.458 45.511 45.100 -0.077 0.000 0.632 87 G HN 0.341 nan 8.290 nan 0.000 0.537 88 K N 1.561 121.903 120.400 -0.097 0.000 2.107 88 K HA 0.472 4.795 4.320 0.006 0.000 0.251 88 K C -1.988 174.520 176.600 -0.154 0.000 1.012 88 K CA -1.607 54.622 56.287 -0.096 0.000 0.920 88 K CB 1.020 33.480 32.500 -0.066 0.000 1.033 88 K HN 0.082 nan 8.250 nan 0.000 0.478 89 P HA -0.013 nan 4.420 nan 0.000 0.272 89 P C -0.781 176.441 177.300 -0.131 0.000 1.223 89 P CA 0.055 63.061 63.100 -0.156 0.000 0.784 89 P CB 0.520 32.169 31.700 -0.084 0.000 0.923 90 H N 1.323 120.348 119.070 -0.074 0.000 2.913 90 H HA 0.083 4.643 4.556 0.006 0.000 0.365 90 H C 0.999 176.295 175.328 -0.052 0.000 1.155 90 H CA 0.449 56.457 56.048 -0.067 0.000 1.417 90 H CB 0.349 30.053 29.762 -0.097 0.000 1.386 90 H HN 0.283 nan 8.280 nan 0.000 0.614 91 K N 1.844 122.316 120.400 0.119 0.000 2.258 91 K HA 0.096 4.420 4.320 0.006 0.000 0.264 91 K C 0.283 176.904 176.600 0.035 0.000 1.007 91 K CA -0.620 55.697 56.287 0.051 0.000 0.941 91 K CB 0.592 33.114 32.500 0.036 0.000 0.966 91 K HN 0.349 nan 8.250 nan 0.000 0.480 92 L N -0.266 120.970 121.223 0.022 0.000 2.436 92 L HA 0.492 4.835 4.340 0.006 0.000 0.265 92 L C -0.171 176.704 176.870 0.009 0.000 1.168 92 L CA -0.205 54.649 54.840 0.023 0.000 0.815 92 L CB 0.356 42.432 42.059 0.027 0.000 1.109 92 L HN 0.271 nan 8.230 nan 0.000 0.462 93 R N 2.281 122.800 120.500 0.031 0.000 2.562 93 R HA 0.722 5.066 4.340 0.006 0.000 0.298 93 R C -1.038 175.205 176.300 -0.095 0.000 0.961 93 R CA -0.544 55.528 56.100 -0.047 0.000 0.881 93 R CB 1.538 31.858 30.300 0.034 0.000 1.159 93 R HN 0.739 nan 8.270 nan 0.000 0.450 94 L N 3.389 124.440 121.223 -0.285 0.000 2.357 94 L HA 0.507 4.850 4.340 0.006 0.000 0.273 94 L C -0.780 175.722 176.870 -0.613 0.000 1.080 94 L CA -0.555 54.127 54.840 -0.264 0.000 0.803 94 L CB 0.666 42.611 42.059 -0.191 0.000 1.174 94 L HN 0.515 nan 8.230 nan 0.000 0.443 95 Y N 0.066 120.298 120.300 -0.114 0.000 2.421 95 Y HA 0.260 4.813 4.550 0.006 0.000 0.339 95 Y C 0.205 176.030 175.900 -0.126 0.000 0.996 95 Y CA -0.685 57.335 58.100 -0.133 0.000 1.046 95 Y CB 2.198 40.616 38.460 -0.069 0.000 1.226 95 Y HN 0.466 nan 8.280 nan 0.000 0.445 96 S N 3.459 119.137 115.700 -0.036 0.000 2.562 96 S HA 0.334 4.807 4.470 0.006 0.000 0.281 96 S C 0.046 174.612 174.600 -0.058 0.000 1.333 96 S CA -0.446 57.720 58.200 -0.056 0.000 1.052 96 S CB 0.172 63.327 63.200 -0.075 0.000 0.884 96 S HN 0.415 nan 8.310 nan 0.000 0.506 97 I N 2.211 122.709 120.570 -0.121 0.000 2.496 97 I HA 0.155 4.329 4.170 0.006 0.000 0.285 97 I C 1.048 177.075 176.117 -0.151 0.000 1.080 97 I CA -0.180 60.996 61.300 -0.206 0.000 1.404 97 I CB 0.912 38.661 38.000 -0.419 0.000 1.403 97 I HN 0.789 nan 8.210 nan 0.000 0.539 98 A N 4.628 127.358 122.820 -0.150 0.000 2.308 98 A HA 0.178 4.501 4.320 0.006 0.000 0.217 98 A C 0.746 178.208 177.584 -0.203 0.000 1.216 98 A CA 0.026 51.981 52.037 -0.136 0.000 0.864 98 A CB -0.182 18.785 19.000 -0.055 0.000 0.902 98 A HN 0.702 nan 8.150 nan 0.000 0.499 99 S N -0.080 115.510 115.700 -0.183 0.000 2.568 99 S HA 0.623 5.096 4.470 0.006 0.000 0.302 99 S C 0.214 174.827 174.600 0.022 0.000 1.082 99 S CA 0.051 58.125 58.200 -0.210 0.000 1.009 99 S CB 1.458 64.559 63.200 -0.165 0.000 1.069 99 S HN 0.668 nan 8.310 nan 0.000 0.500 100 S N 1.242 116.957 115.700 0.026 0.000 2.617 100 S HA 0.546 5.020 4.470 0.006 0.000 0.259 100 S C 1.522 176.243 174.600 0.201 0.000 1.301 100 S CA -0.366 57.934 58.200 0.168 0.000 0.984 100 S CB 0.047 63.383 63.200 0.226 0.000 0.954 100 S HN 1.371 nan 8.310 nan 0.000 0.572 101 A N 0.470 123.324 122.820 0.057 0.000 1.940 101 A HA -0.013 4.310 4.320 0.006 0.000 0.219 101 A C 2.190 179.682 177.584 -0.154 0.000 1.176 101 A CA 1.526 53.410 52.037 -0.255 0.000 0.631 101 A CB -1.148 17.712 19.000 -0.234 0.000 0.814 101 A HN 0.802 nan 8.150 nan 0.000 0.446 102 L N -1.618 119.626 121.223 0.036 0.000 2.217 102 L HA 0.192 4.536 4.340 0.006 0.000 0.211 102 L C 1.411 178.341 176.870 0.099 0.000 1.107 102 L CA 0.521 55.408 54.840 0.078 0.000 0.783 102 L CB -0.908 41.233 42.059 0.137 0.000 0.919 102 L HN 0.696 nan 8.230 nan 0.000 0.442 103 G N -0.212 108.647 108.800 0.098 0.000 2.712 103 G HA2 -0.218 3.745 3.960 0.006 0.000 0.683 103 G HA3 -0.218 3.745 3.960 0.006 0.000 0.683 103 G C -0.262 174.565 174.900 -0.121 0.000 1.320 103 G CA -0.227 44.895 45.100 0.037 0.000 0.847 103 G HN 0.063 nan 8.290 nan 0.000 0.553 104 D N -0.489 119.701 120.400 -0.350 0.000 2.263 104 D HA 0.014 4.657 4.640 0.006 0.000 0.208 104 D C 1.926 177.885 176.300 -0.568 0.000 0.971 104 D CA 1.468 55.062 54.000 -0.676 0.000 0.867 104 D CB -0.111 40.187 40.800 -0.837 0.000 0.929 104 D HN 0.327 nan 8.370 nan 0.000 0.492 105 F N -0.924 119.054 119.950 0.047 0.000 2.678 105 F HA 0.308 4.839 4.527 0.006 0.000 0.305 105 F C 1.867 177.713 175.800 0.077 0.000 1.090 105 F CA 0.070 58.110 58.000 0.068 0.000 1.272 105 F CB 0.318 39.337 39.000 0.032 0.000 1.060 105 F HN -0.058 nan 8.300 nan 0.000 0.576 106 G N 1.321 110.240 108.800 0.199 0.000 2.168 106 G HA2 -0.355 3.609 3.960 0.006 0.000 0.257 106 G HA3 -0.355 3.609 3.960 0.006 0.000 0.257 106 G C 0.515 175.485 174.900 0.117 0.000 0.997 106 G CA 0.825 46.020 45.100 0.159 0.000 0.708 106 G HN 0.491 nan 8.290 nan 0.000 0.520 107 D N -1.486 118.986 120.400 0.121 0.000 2.433 107 D HA 0.490 5.133 4.640 0.006 0.000 0.211 107 D C 1.452 177.771 176.300 0.032 0.000 1.114 107 D CA 0.683 54.723 54.000 0.067 0.000 0.837 107 D CB -0.390 40.444 40.800 0.057 0.000 0.984 107 D HN 1.530 nan 8.370 nan 0.000 0.505 108 A N 0.309 123.153 122.820 0.040 0.000 2.860 108 A HA -0.301 4.022 4.320 0.006 0.000 0.267 108 A C 1.118 178.659 177.584 -0.071 0.000 1.421 108 A CA 1.536 53.578 52.037 0.008 0.000 0.831 108 A CB -2.496 16.500 19.000 -0.005 0.000 1.041 108 A HN 0.394 nan 8.150 nan 0.000 0.623 109 K N -0.417 119.901 120.400 -0.137 0.000 2.402 109 K HA 0.211 4.534 4.320 0.006 0.000 0.204 109 K C 0.520 176.818 176.600 -0.502 0.000 1.056 109 K CA 0.761 56.809 56.287 -0.398 0.000 1.069 109 K CB 0.678 33.065 32.500 -0.188 0.000 0.888 109 K HN 0.914 nan 8.250 nan 0.000 0.546 110 S N -0.598 115.034 115.700 -0.114 0.000 2.634 110 S HA 0.624 5.097 4.470 0.006 0.000 0.296 110 S C -1.003 173.832 174.600 0.391 0.000 1.104 110 S CA -0.781 57.508 58.200 0.147 0.000 0.920 110 S CB 2.355 65.704 63.200 0.248 0.000 1.111 110 S HN -0.108 nan 8.310 nan 0.000 0.493 111 V N 1.119 121.236 119.914 0.339 0.000 2.760 111 V HA 0.788 4.911 4.120 0.006 0.000 0.309 111 V C -1.112 174.912 176.094 -0.117 0.000 1.077 111 V CA -0.228 62.166 62.300 0.156 0.000 0.910 111 V CB 2.168 34.044 31.823 0.088 0.000 1.008 111 V HN 1.135 nan 8.190 nan 0.000 0.424 112 S N 6.893 122.450 115.700 -0.238 0.000 2.503 112 S HA 0.795 5.268 4.470 0.006 0.000 0.301 112 S C -0.864 173.504 174.600 -0.387 0.000 1.087 112 S CA -0.610 57.333 58.200 -0.429 0.000 1.042 112 S CB 1.601 64.544 63.200 -0.428 0.000 1.043 112 S HN 0.673 nan 8.310 nan 0.000 0.489 113 L N 1.106 122.047 121.223 -0.470 0.000 2.341 113 L HA 0.647 4.991 4.340 0.006 0.000 0.267 113 L C -0.758 176.032 176.870 -0.134 0.000 1.009 113 L CA -0.830 53.859 54.840 -0.252 0.000 0.819 113 L CB 1.844 43.755 42.059 -0.247 0.000 1.323 113 L HN 0.685 nan 8.230 nan 0.000 0.425 114 C N 2.990 122.326 119.300 0.060 0.000 2.293 114 C HA 0.744 5.207 4.460 0.006 0.000 0.323 114 C C -0.353 174.749 174.990 0.186 0.000 1.240 114 C CA -0.294 58.847 59.018 0.207 0.000 1.497 114 C CB 0.168 28.101 27.740 0.322 0.000 2.171 114 C HN 0.520 nan 8.230 nan 0.000 0.465 115 V N 6.725 126.743 119.914 0.174 0.000 2.531 115 V HA 0.457 4.580 4.120 0.006 0.000 0.301 115 V C -0.123 176.116 176.094 0.242 0.000 1.034 115 V CA -0.662 61.754 62.300 0.193 0.000 0.865 115 V CB 1.681 33.534 31.823 0.049 0.000 0.995 115 V HN 0.790 nan 8.190 nan 0.000 0.424 116 K N 4.088 124.633 120.400 0.241 0.000 2.201 116 K HA 0.420 4.743 4.320 0.006 0.000 0.278 116 K C 0.108 176.836 176.600 0.214 0.000 1.027 116 K CA -0.690 55.733 56.287 0.227 0.000 0.909 116 K CB 0.922 33.541 32.500 0.197 0.000 1.062 116 K HN 0.665 nan 8.250 nan 0.000 0.465 117 R N 4.419 125.053 120.500 0.222 0.000 2.351 117 R HA 0.051 4.395 4.340 0.006 0.000 0.318 117 R C -0.642 175.751 176.300 0.155 0.000 1.055 117 R CA -0.428 55.771 56.100 0.165 0.000 0.968 117 R CB 0.254 30.660 30.300 0.177 0.000 0.974 117 R HN 0.415 nan 8.270 nan 0.000 0.439 118 L N 7.192 128.505 121.223 0.151 0.000 2.265 118 L HA 0.400 4.743 4.340 0.006 0.000 0.288 118 L C -1.017 175.961 176.870 0.179 0.000 1.058 118 L CA -0.001 54.945 54.840 0.176 0.000 0.809 118 L CB 0.984 43.157 42.059 0.190 0.000 1.179 118 L HN 0.507 nan 8.230 nan 0.000 0.429 119 I N 6.941 127.623 120.570 0.187 0.000 2.534 119 I HA 0.374 4.547 4.170 0.006 0.000 0.288 119 I C -0.808 175.426 176.117 0.194 0.000 1.077 119 I CA -0.523 60.848 61.300 0.119 0.000 1.051 119 I CB 1.338 39.380 38.000 0.069 0.000 1.234 119 I HN 0.705 nan 8.210 nan 0.000 0.425 120 Y N 2.777 123.100 120.300 0.038 0.000 2.715 120 Y HA 0.849 5.403 4.550 0.007 0.000 0.331 120 Y C -0.454 175.464 175.900 0.029 0.000 1.197 120 Y CA -1.204 56.917 58.100 0.035 0.000 1.079 120 Y CB 1.033 39.514 38.460 0.035 0.000 1.298 120 Y HN 0.498 nan 8.280 nan 0.000 0.477 121 T N 0.466 115.102 114.554 0.136 0.000 2.841 121 T HA 0.490 4.844 4.350 0.006 0.000 0.283 121 T C -0.557 174.231 174.700 0.147 0.000 1.000 121 T CA -0.956 61.164 62.100 0.032 0.000 0.977 121 T CB 1.372 70.269 68.868 0.049 0.000 0.979 121 T HN 0.926 nan 8.240 nan 0.000 0.446 122 N N 1.498 120.236 118.700 0.064 0.000 2.431 122 N HA 0.108 4.852 4.740 0.006 0.000 0.289 122 N C 0.922 176.482 175.510 0.083 0.000 1.277 122 N CA -0.410 52.713 53.050 0.122 0.000 0.972 122 N CB 0.130 38.662 38.487 0.076 0.000 1.143 122 N HN 0.758 nan 8.380 nan 0.000 0.578 123 D N -0.915 119.529 120.400 0.074 0.000 2.133 123 D HA -0.222 4.422 4.640 0.006 0.000 0.195 123 D C 1.158 177.480 176.300 0.036 0.000 0.997 123 D CA 1.913 55.944 54.000 0.051 0.000 0.840 123 D CB -0.719 40.107 40.800 0.044 0.000 0.947 123 D HN 0.630 nan 8.370 nan 0.000 0.452 124 A N -0.101 122.737 122.820 0.030 0.000 2.261 124 A HA 0.422 4.746 4.320 0.006 0.000 0.208 124 A C 1.892 179.485 177.584 0.016 0.000 1.223 124 A CA 0.970 53.019 52.037 0.020 0.000 0.833 124 A CB -0.818 18.191 19.000 0.015 0.000 0.830 124 A HN 0.598 nan 8.150 nan 0.000 0.483 125 G N -0.652 108.161 108.800 0.021 0.000 2.155 125 G HA2 -0.262 3.701 3.960 0.006 0.000 0.257 125 G HA3 -0.262 3.701 3.960 0.006 0.000 0.257 125 G C -0.126 174.776 174.900 0.003 0.000 0.983 125 G CA 0.478 45.588 45.100 0.017 0.000 0.676 125 G HN 0.672 nan 8.290 nan 0.000 0.528 126 E N 0.635 120.831 120.200 -0.007 0.000 2.301 126 E HA 0.465 4.818 4.350 0.006 0.000 0.275 126 E C 0.122 176.684 176.600 -0.063 0.000 1.030 126 E CA -0.238 56.146 56.400 -0.027 0.000 0.852 126 E CB 0.814 30.499 29.700 -0.026 0.000 1.060 126 E HN 0.113 nan 8.360 nan 0.000 0.401 127 T N 3.689 118.199 114.554 -0.073 0.000 2.814 127 T HA 0.211 4.564 4.350 0.006 0.000 0.297 127 T C -0.014 174.571 174.700 -0.191 0.000 0.956 127 T CA -0.259 61.770 62.100 -0.118 0.000 1.123 127 T CB 0.098 68.923 68.868 -0.072 0.000 0.902 127 T HN 0.200 nan 8.240 nan 0.000 0.528 128 I N 3.812 124.155 120.570 -0.378 0.000 2.433 128 I HA 0.393 4.566 4.170 0.006 0.000 0.292 128 I C 0.300 176.149 176.117 -0.447 0.000 1.001 128 I CA -1.046 59.968 61.300 -0.476 0.000 1.119 128 I CB 1.698 39.223 38.000 -0.792 0.000 1.289 128 I HN 0.509 nan 8.210 nan 0.000 0.438 129 K N 3.852 124.130 120.400 -0.203 0.000 2.159 129 K HA 0.563 4.887 4.320 0.006 0.000 0.266 129 K C 0.360 176.964 176.600 0.007 0.000 0.975 129 K CA -0.694 55.549 56.287 -0.074 0.000 0.865 129 K CB 1.859 34.339 32.500 -0.033 0.000 1.087 129 K HN 0.780 nan 8.250 nan 0.000 0.446 130 G N 1.252 110.116 108.800 0.107 0.000 2.398 130 G HA2 0.111 4.074 3.960 0.006 0.000 0.246 130 G HA3 0.111 4.074 3.960 0.006 0.000 0.246 130 G C 1.090 176.029 174.900 0.064 0.000 1.289 130 G CA -0.636 44.551 45.100 0.145 0.000 0.869 130 G HN 0.365 nan 8.290 nan 0.000 0.543 131 V N 2.103 122.027 119.914 0.017 0.000 2.220 131 V HA -0.251 3.872 4.120 0.006 0.000 0.246 131 V C 2.921 178.993 176.094 -0.037 0.000 1.049 131 V CA 2.228 64.483 62.300 -0.075 0.000 1.003 131 V CB -0.924 30.742 31.823 -0.262 0.000 0.634 131 V HN 0.873 nan 8.190 nan 0.000 0.444 132 C N 0.678 119.972 119.300 -0.010 0.000 2.446 132 C HA -0.099 4.365 4.460 0.006 0.000 0.277 132 C C 3.375 178.465 174.990 0.167 0.000 1.275 132 C CA 1.283 60.356 59.018 0.092 0.000 1.727 132 C CB -1.057 26.769 27.740 0.143 0.000 2.010 132 C HN 0.810 nan 8.230 nan 0.000 0.486 133 S N 0.782 116.578 115.700 0.161 0.000 2.382 133 S HA -0.157 4.316 4.470 0.006 0.000 0.228 133 S C 1.609 176.230 174.600 0.035 0.000 1.027 133 S CA 1.665 59.942 58.200 0.128 0.000 0.991 133 S CB -0.715 62.585 63.200 0.167 0.000 0.823 133 S HN 0.726 nan 8.310 nan 0.000 0.469 134 N N 0.585 119.309 118.700 0.041 0.000 2.300 134 N HA 0.029 4.773 4.740 0.006 0.000 0.179 134 N C 1.451 176.939 175.510 -0.037 0.000 1.016 134 N CA 1.148 54.187 53.050 -0.018 0.000 0.876 134 N CB -0.346 38.144 38.487 0.004 0.000 0.979 134 N HN 0.540 nan 8.380 nan 0.000 0.432 135 F N 2.315 122.199 119.950 -0.111 0.000 2.102 135 F HA -0.071 4.459 4.527 0.005 0.000 0.298 135 F C 2.115 177.828 175.800 -0.145 0.000 1.105 135 F CA 1.081 59.011 58.000 -0.117 0.000 1.239 135 F CB -0.470 38.468 39.000 -0.103 0.000 0.991 135 F HN -0.123 nan 8.300 nan 0.000 0.474 136 L N -0.392 120.729 121.223 -0.169 0.000 1.994 136 L HA -0.276 4.068 4.340 0.006 0.000 0.208 136 L C 2.579 179.231 176.870 -0.363 0.000 1.071 136 L CA 1.503 56.172 54.840 -0.285 0.000 0.745 136 L CB -1.073 40.896 42.059 -0.151 0.000 0.892 136 L HN 0.257 nan 8.230 nan 0.000 0.431 137 C N -0.362 118.694 119.300 -0.407 0.000 2.437 137 C HA -0.110 4.353 4.460 0.006 0.000 0.283 137 C C 2.002 176.450 174.990 -0.902 0.000 1.424 137 C CA 0.344 58.879 59.018 -0.805 0.000 1.782 137 C CB -0.975 26.207 27.740 -0.929 0.000 1.833 137 C HN 0.501 nan 8.230 nan 0.000 0.532 138 D N 0.264 120.329 120.400 -0.557 0.000 2.354 138 D HA 0.159 4.802 4.640 0.006 0.000 0.209 138 D C 0.717 176.788 176.300 -0.381 0.000 1.015 138 D CA 0.137 53.872 54.000 -0.441 0.000 0.867 138 D CB -0.075 40.554 40.800 -0.286 0.000 0.933 138 D HN 0.430 nan 8.370 nan 0.000 0.520 139 L N 1.403 122.370 121.223 -0.426 0.000 2.543 139 L HA -0.026 4.318 4.340 0.006 0.000 0.285 139 L C 0.952 177.707 176.870 -0.192 0.000 1.236 139 L CA 0.618 55.257 54.840 -0.336 0.000 0.871 139 L CB 0.429 42.296 42.059 -0.320 0.000 1.121 139 L HN -0.302 nan 8.230 nan 0.000 0.501 140 K N 3.312 123.631 120.400 -0.136 0.000 2.203 140 K HA 0.451 4.775 4.320 0.006 0.000 0.251 140 K C -2.386 174.195 176.600 -0.032 0.000 0.944 140 K CA -2.008 54.239 56.287 -0.066 0.000 0.829 140 K CB 1.537 34.002 32.500 -0.059 0.000 1.125 140 K HN 0.182 nan 8.250 nan 0.000 0.430 141 P HA -0.059 nan 4.420 nan 0.000 0.264 141 P C 0.672 177.971 177.300 -0.002 0.000 1.183 141 P CA 1.139 64.250 63.100 0.018 0.000 0.763 141 P CB 0.368 32.083 31.700 0.025 0.000 0.807 142 G N 1.714 110.514 108.800 -0.000 0.000 2.258 142 G HA2 -0.180 3.783 3.960 0.006 0.000 0.233 142 G HA3 -0.180 3.783 3.960 0.006 0.000 0.233 142 G C 0.442 175.321 174.900 -0.035 0.000 1.006 142 G CA -0.033 45.058 45.100 -0.016 0.000 0.620 142 G HN 0.845 nan 8.290 nan 0.000 0.511 143 A N 0.631 123.421 122.820 -0.051 0.000 2.407 143 A HA 0.591 4.915 4.320 0.006 0.000 0.248 143 A C 0.478 178.001 177.584 -0.102 0.000 1.082 143 A CA 0.272 52.260 52.037 -0.081 0.000 0.785 143 A CB 0.272 19.197 19.000 -0.125 0.000 1.020 143 A HN 0.472 nan 8.150 nan 0.000 0.489 144 E N -0.105 120.037 120.200 -0.095 0.000 2.319 144 E HA 0.482 4.835 4.350 0.006 0.000 0.268 144 E C -1.037 175.481 176.600 -0.138 0.000 1.050 144 E CA -0.502 55.824 56.400 -0.122 0.000 0.878 144 E CB 1.852 31.492 29.700 -0.101 0.000 1.066 144 E HN 0.425 nan 8.360 nan 0.000 0.406 145 V N 1.849 121.635 119.914 -0.213 0.000 2.777 145 V HA 0.223 4.346 4.120 0.006 0.000 0.306 145 V C -1.549 174.425 176.094 -0.201 0.000 1.112 145 V CA -0.815 61.364 62.300 -0.202 0.000 0.917 145 V CB 1.870 33.386 31.823 -0.511 0.000 1.018 145 V HN 0.549 nan 8.190 nan 0.000 0.426 146 K N 6.836 127.165 120.400 -0.118 0.000 2.276 146 K HA 0.636 4.959 4.320 0.006 0.000 0.285 146 K C -1.052 175.505 176.600 -0.071 0.000 1.062 146 K CA -0.194 56.024 56.287 -0.115 0.000 0.918 146 K CB 1.192 33.639 32.500 -0.088 0.000 1.055 146 K HN 0.550 nan 8.250 nan 0.000 0.477 147 L N 1.875 123.069 121.223 -0.049 0.000 2.341 147 L HA 0.518 4.862 4.340 0.006 0.000 0.267 147 L C 0.319 177.224 176.870 0.058 0.000 1.009 147 L CA -0.757 54.092 54.840 0.015 0.000 0.819 147 L CB 2.130 44.216 42.059 0.045 0.000 1.323 147 L HN 0.749 nan 8.230 nan 0.000 0.425 148 T N -1.605 113.006 114.554 0.094 0.000 2.864 148 T HA 0.939 5.292 4.350 0.006 0.000 0.289 148 T C -0.042 174.743 174.700 0.143 0.000 1.082 148 T CA -0.138 62.056 62.100 0.157 0.000 1.009 148 T CB 2.096 71.036 68.868 0.121 0.000 1.234 148 T HN 1.206 nan 8.240 nan 0.000 0.526 149 G N 0.864 109.759 108.800 0.160 0.000 2.428 149 G HA2 0.161 4.125 3.960 0.006 0.000 0.202 149 G HA3 0.161 4.125 3.960 0.006 0.000 0.202 149 G C -3.205 171.776 174.900 0.136 0.000 1.247 149 G CA -0.533 44.634 45.100 0.111 0.000 1.020 149 G HN 0.868 nan 8.290 nan 0.000 0.529 150 P HA 0.503 nan 4.420 nan 0.000 0.272 150 P C -0.294 177.038 177.300 0.053 0.000 1.230 150 P CA -0.328 62.815 63.100 0.072 0.000 0.788 150 P CB 1.156 32.917 31.700 0.100 0.000 0.949 151 V N 0.981 120.918 119.914 0.038 0.000 2.604 151 V HA 0.852 4.975 4.120 0.006 0.000 0.305 151 V C 0.327 176.440 176.094 0.032 0.000 1.043 151 V CA 0.039 62.357 62.300 0.030 0.000 0.888 151 V CB 1.002 32.836 31.823 0.018 0.000 0.995 151 V HN 1.009 nan 8.190 nan 0.000 0.429 152 G N 3.605 112.426 108.800 0.034 0.000 2.674 152 G HA2 -0.048 3.916 3.960 0.006 0.000 0.686 152 G HA3 -0.048 3.916 3.960 0.006 0.000 0.686 152 G C -0.467 174.466 174.900 0.055 0.000 1.195 152 G CA -0.100 45.026 45.100 0.044 0.000 0.776 152 G HN 0.713 nan 8.290 nan 0.000 0.654 153 K N 0.098 120.536 120.400 0.063 0.000 2.567 153 K HA 0.131 4.455 4.320 0.006 0.000 0.218 153 K C 1.715 178.376 176.600 0.102 0.000 1.440 153 K CA 0.448 56.778 56.287 0.071 0.000 0.995 153 K CB 0.774 33.305 32.500 0.052 0.000 1.186 153 K HN 0.431 nan 8.250 nan 0.000 0.593 154 E N 1.322 121.585 120.200 0.106 0.000 2.058 154 E HA -0.103 4.250 4.350 0.006 0.000 0.194 154 E C 1.232 177.965 176.600 0.222 0.000 0.997 154 E CA 1.494 57.973 56.400 0.132 0.000 0.801 154 E CB 0.170 29.935 29.700 0.108 0.000 0.746 154 E HN 0.034 nan 8.360 nan 0.000 0.450 155 M N 0.771 120.519 119.600 0.248 0.000 2.551 155 M HA 0.211 4.694 4.480 0.006 0.000 0.252 155 M C -0.196 176.373 176.300 0.448 0.000 1.219 155 M CA -0.054 55.490 55.300 0.407 0.000 0.978 155 M CB -0.506 32.254 32.600 0.268 0.000 1.533 155 M HN 0.043 nan 8.290 nan 0.000 0.474 156 L N 0.546 121.945 121.223 0.293 0.000 2.473 156 L HA 0.185 4.529 4.340 0.006 0.000 0.268 156 L C 0.758 177.638 176.870 0.017 0.000 1.215 156 L CA 0.000 54.914 54.840 0.122 0.000 0.823 156 L CB 0.355 42.447 42.059 0.054 0.000 1.099 156 L HN 0.221 nan 8.230 nan 0.000 0.483 157 M N 2.007 121.383 119.600 -0.374 0.000 2.228 157 M HA 0.254 4.737 4.480 0.006 0.000 0.326 157 M C -2.191 173.927 176.300 -0.303 0.000 1.122 157 M CA -1.483 53.437 55.300 -0.633 0.000 1.161 157 M CB 0.427 32.480 32.600 -0.911 0.000 1.437 157 M HN 0.249 nan 8.290 nan 0.000 0.465 158 P HA 0.156 nan 4.420 nan 0.000 0.274 158 P C -0.469 176.704 177.300 -0.212 0.000 1.231 158 P CA -0.135 62.735 63.100 -0.383 0.000 0.790 158 P CB 0.676 31.889 31.700 -0.812 0.000 0.951 159 K N 0.433 120.756 120.400 -0.128 0.000 2.057 159 K HA -0.100 4.223 4.320 0.006 0.000 0.206 159 K C 0.680 177.307 176.600 0.046 0.000 1.050 159 K CA 0.995 57.264 56.287 -0.030 0.000 0.935 159 K CB -0.332 32.169 32.500 0.002 0.000 0.715 159 K HN 0.552 nan 8.250 nan 0.000 0.439 160 D N 1.263 121.681 120.400 0.030 0.000 2.479 160 D HA -0.048 4.596 4.640 0.006 0.000 0.257 160 D C -1.647 174.725 176.300 0.120 0.000 1.230 160 D CA -1.350 52.700 54.000 0.082 0.000 0.912 160 D CB 1.055 41.935 40.800 0.134 0.000 1.130 160 D HN 0.070 nan 8.370 nan 0.000 0.515 161 P HA -0.045 nan 4.420 nan 0.000 0.233 161 P C -0.097 177.073 177.300 -0.216 0.000 1.167 161 P CA 0.618 63.686 63.100 -0.054 0.000 0.770 161 P CB 0.269 31.814 31.700 -0.258 0.000 0.837 162 N N -0.478 118.145 118.700 -0.129 0.000 2.238 162 N HA 0.251 4.994 4.740 0.006 0.000 0.222 162 N C 0.406 175.894 175.510 -0.038 0.000 1.133 162 N CA -0.398 52.535 53.050 -0.195 0.000 0.854 162 N CB 0.317 38.732 38.487 -0.120 0.000 1.041 162 N HN 0.068 nan 8.380 nan 0.000 0.510 163 A N 0.449 123.350 122.820 0.134 0.000 2.406 163 A HA 0.262 4.586 4.320 0.006 0.000 0.243 163 A C 0.358 178.158 177.584 0.361 0.000 1.082 163 A CA 0.292 52.525 52.037 0.326 0.000 0.786 163 A CB 0.250 19.512 19.000 0.437 0.000 1.029 163 A HN 0.113 nan 8.150 nan 0.000 0.495 164 T N 2.095 116.874 114.554 0.374 0.000 2.733 164 T HA 0.501 4.855 4.350 0.006 0.000 0.294 164 T C -0.237 174.710 174.700 0.412 0.000 0.956 164 T CA 0.290 62.598 62.100 0.346 0.000 0.987 164 T CB -0.194 68.830 68.868 0.260 0.000 0.920 164 T HN 0.385 nan 8.240 nan 0.000 0.470 165 I N 4.804 125.608 120.570 0.390 0.000 2.382 165 I HA 0.459 4.633 4.170 0.006 0.000 0.286 165 I C -0.373 175.842 176.117 0.163 0.000 1.002 165 I CA -0.732 60.767 61.300 0.331 0.000 1.135 165 I CB 1.419 39.574 38.000 0.259 0.000 1.288 165 I HN 0.445 nan 8.210 nan 0.000 0.448 166 I N 6.955 127.514 120.570 -0.019 0.000 2.354 166 I HA 0.439 4.613 4.170 0.006 0.000 0.292 166 I C -0.396 175.481 176.117 -0.400 0.000 0.989 166 I CA -0.344 60.761 61.300 -0.324 0.000 1.188 166 I CB 1.496 38.962 38.000 -0.890 0.000 1.342 166 I HN 0.441 nan 8.210 nan 0.000 0.457 167 M N 7.538 126.874 119.600 -0.440 0.000 2.253 167 M HA 0.536 5.019 4.480 0.006 0.000 0.314 167 M C -1.222 174.755 176.300 -0.537 0.000 1.019 167 M CA -0.387 54.437 55.300 -0.792 0.000 0.932 167 M CB 2.074 33.883 32.600 -1.318 0.000 1.606 167 M HN 0.332 nan 8.290 nan 0.000 0.430 168 L N 2.842 123.834 121.223 -0.386 0.000 2.342 168 L HA 0.854 5.197 4.340 0.006 0.000 0.276 168 L C 0.006 176.962 176.870 0.142 0.000 0.997 168 L CA -0.635 54.148 54.840 -0.095 0.000 0.838 168 L CB 1.583 43.558 42.059 -0.140 0.000 1.224 168 L HN 0.853 nan 8.230 nan 0.000 0.416 169 G N 0.916 109.860 108.800 0.241 0.000 2.519 169 G HA2 0.742 4.706 3.960 0.006 0.000 0.307 169 G HA3 0.742 4.706 3.960 0.006 0.000 0.307 169 G C -0.799 174.218 174.900 0.196 0.000 1.266 169 G CA -0.457 44.829 45.100 0.311 0.000 0.970 169 G HN 0.398 nan 8.290 nan 0.000 0.481 170 T N -1.298 113.336 114.554 0.133 0.000 2.824 170 T HA 0.695 5.048 4.350 0.006 0.000 0.282 170 T C 1.050 175.816 174.700 0.109 0.000 0.993 170 T CA 0.437 62.606 62.100 0.115 0.000 0.967 170 T CB 1.379 70.285 68.868 0.063 0.000 0.960 170 T HN 2.271 nan 8.240 nan 0.000 0.441 171 G N 3.256 112.139 108.800 0.139 0.000 2.622 171 G HA2 -0.408 3.555 3.960 0.006 0.000 0.307 171 G HA3 -0.408 3.555 3.960 0.006 0.000 0.307 171 G C 1.239 176.243 174.900 0.174 0.000 1.226 171 G CA 1.539 46.723 45.100 0.140 0.000 0.997 171 G HN 1.891 nan 8.290 nan 0.000 0.551 172 T N -0.685 113.982 114.554 0.188 0.000 3.051 172 T HA 0.240 4.594 4.350 0.006 0.000 0.269 172 T C 2.353 177.183 174.700 0.217 0.000 1.127 172 T CA 1.548 63.789 62.100 0.235 0.000 1.107 172 T CB -0.442 68.597 68.868 0.284 0.000 0.898 172 T HN 1.742 nan 8.240 nan 0.000 0.517 173 G N 1.101 109.994 108.800 0.156 0.000 2.625 173 G HA2 -0.037 3.927 3.960 0.006 0.000 0.214 173 G HA3 -0.037 3.927 3.960 0.006 0.000 0.214 173 G C 1.235 176.109 174.900 -0.044 0.000 1.132 173 G CA 0.373 45.504 45.100 0.051 0.000 0.782 173 G HN 0.530 nan 8.290 nan 0.000 0.538 174 I N 1.417 122.060 120.570 0.122 0.000 2.493 174 I HA 0.044 4.217 4.170 0.006 0.000 0.254 174 I C 2.814 178.954 176.117 0.038 0.000 1.160 174 I CA 0.623 62.047 61.300 0.205 0.000 1.445 174 I CB -0.329 37.932 38.000 0.435 0.000 1.086 174 I HN 0.181 nan 8.210 nan 0.000 0.433 175 A N 2.240 125.069 122.820 0.014 0.000 1.881 175 A HA -0.208 4.115 4.320 0.006 0.000 0.219 175 A C 0.134 177.586 177.584 -0.219 0.000 1.215 175 A CA 2.595 54.603 52.037 -0.048 0.000 0.648 175 A CB -2.500 16.503 19.000 0.005 0.000 0.832 175 A HN 0.452 nan 8.150 nan 0.000 0.455 176 P HA -0.101 nan 4.420 nan 0.000 0.223 176 P C 0.913 177.819 177.300 -0.656 0.000 1.151 176 P CA 0.913 63.695 63.100 -0.531 0.000 0.787 176 P CB -0.211 31.101 31.700 -0.647 0.000 0.788 177 F N 0.506 120.231 119.950 -0.375 0.000 2.293 177 F HA 0.127 4.657 4.527 0.004 0.000 0.297 177 F C 2.818 178.575 175.800 -0.071 0.000 1.089 177 F CA 0.104 57.870 58.000 -0.391 0.000 1.377 177 F CB -1.436 37.399 39.000 -0.276 0.000 1.051 177 F HN -0.139 nan 8.300 nan 0.000 0.511 178 R N 0.068 120.663 120.500 0.158 0.000 2.096 178 R HA -0.155 4.189 4.340 0.006 0.000 0.235 178 R C 2.547 178.963 176.300 0.192 0.000 1.127 178 R CA 1.482 57.715 56.100 0.221 0.000 0.968 178 R CB -0.437 29.801 30.300 -0.103 0.000 0.861 178 R HN 0.235 nan 8.270 nan 0.000 0.440 179 S N -0.221 115.524 115.700 0.075 0.000 2.359 179 S HA -0.148 4.326 4.470 0.006 0.000 0.224 179 S C 1.745 176.514 174.600 0.282 0.000 1.035 179 S CA 1.219 59.501 58.200 0.136 0.000 1.018 179 S CB -0.331 62.936 63.200 0.112 0.000 0.876 179 S HN 0.355 nan 8.310 nan 0.000 0.448 180 F N 1.741 121.694 119.950 0.004 0.000 2.069 180 F HA 0.026 4.557 4.527 0.007 0.000 0.298 180 F C 2.205 177.933 175.800 -0.120 0.000 1.113 180 F CA 0.792 58.736 58.000 -0.093 0.000 1.214 180 F CB -1.168 37.761 39.000 -0.120 0.000 0.978 180 F HN 0.210 nan 8.300 nan 0.000 0.474 181 L N -2.525 118.801 121.223 0.171 0.000 2.141 181 L HA -0.212 4.131 4.340 0.006 0.000 0.209 181 L C 2.317 179.165 176.870 -0.037 0.000 1.094 181 L CA 0.947 55.781 54.840 -0.010 0.000 0.763 181 L CB -0.768 41.297 42.059 0.010 0.000 0.908 181 L HN 0.145 nan 8.230 nan 0.000 0.437 182 W N 0.858 122.118 121.300 -0.067 0.000 2.358 182 W HA -0.202 4.461 4.660 0.005 0.000 0.303 182 W C 2.784 179.335 176.519 0.053 0.000 1.208 182 W CA 1.522 58.873 57.345 0.009 0.000 1.274 182 W CB -0.248 29.273 29.460 0.100 0.000 1.138 182 W HN 0.041 nan 8.180 nan 0.000 0.515 183 K N -0.293 120.239 120.400 0.220 0.000 2.057 183 K HA -0.218 4.106 4.320 0.006 0.000 0.207 183 K C 1.950 178.573 176.600 0.040 0.000 1.049 183 K CA 1.904 58.261 56.287 0.117 0.000 0.931 183 K CB -0.389 32.054 32.500 -0.095 0.000 0.714 183 K HN 0.094 nan 8.250 nan 0.000 0.440 184 M N -0.829 118.660 119.600 -0.186 0.000 2.132 184 M HA -0.081 4.402 4.480 0.006 0.000 0.263 184 M C 1.241 177.213 176.300 -0.548 0.000 1.065 184 M CA 1.585 56.604 55.300 -0.468 0.000 1.122 184 M CB 0.073 31.988 32.600 -1.141 0.000 1.365 184 M HN 0.088 nan 8.290 nan 0.000 0.411 185 F N -2.995 116.884 119.950 -0.118 0.000 2.727 185 F HA 0.200 4.730 4.527 0.005 0.000 0.302 185 F C 1.199 177.014 175.800 0.025 0.000 1.107 185 F CA -0.057 57.863 58.000 -0.133 0.000 1.277 185 F CB 0.213 38.990 39.000 -0.371 0.000 1.079 185 F HN -0.054 nan 8.300 nan 0.000 0.594 186 F N 0.720 120.638 119.950 -0.053 0.000 2.678 186 F HA 0.311 4.842 4.527 0.006 0.000 0.305 186 F C 0.342 176.102 175.800 -0.067 0.000 1.090 186 F CA -0.407 57.478 58.000 -0.192 0.000 1.272 186 F CB -0.496 38.127 39.000 -0.629 0.000 1.060 186 F HN -0.081 nan 8.300 nan 0.000 0.576 187 E N -0.149 120.175 120.200 0.207 0.000 2.369 187 E HA 0.382 4.735 4.350 0.006 0.000 0.270 187 E C -0.564 176.084 176.600 0.080 0.000 0.909 187 E CA -1.045 55.429 56.400 0.124 0.000 0.775 187 E CB 2.069 31.888 29.700 0.198 0.000 1.270 187 E HN -0.274 nan 8.360 nan 0.000 0.445 188 K N 2.079 122.433 120.400 -0.076 0.000 2.265 188 K HA 0.434 4.757 4.320 0.006 0.000 0.267 188 K C -0.830 175.624 176.600 -0.243 0.000 0.994 188 K CA -0.480 55.772 56.287 -0.058 0.000 0.860 188 K CB 1.057 33.531 32.500 -0.043 0.000 1.099 188 K HN 0.509 nan 8.250 nan 0.000 0.448 189 H N 1.254 120.374 119.070 0.083 0.000 2.622 189 H HA 0.186 4.746 4.556 0.006 0.000 0.363 189 H C 0.261 175.630 175.328 0.068 0.000 1.151 189 H CA -0.532 55.566 56.048 0.085 0.000 1.184 189 H CB 2.094 31.934 29.762 0.131 0.000 1.643 189 H HN 0.488 nan 8.280 nan 0.000 0.531 190 D N 0.535 121.029 120.400 0.157 0.000 2.117 190 D HA -0.109 4.535 4.640 0.006 0.000 0.198 190 D C 0.276 176.640 176.300 0.107 0.000 0.982 190 D CA 1.314 55.373 54.000 0.099 0.000 0.828 190 D CB 0.318 41.161 40.800 0.072 0.000 0.967 190 D HN 0.550 nan 8.370 nan 0.000 0.464 191 D N -1.317 119.169 120.400 0.144 0.000 2.462 191 D HA 0.029 4.673 4.640 0.006 0.000 0.221 191 D C -0.397 176.008 176.300 0.176 0.000 1.173 191 D CA -0.247 53.825 54.000 0.120 0.000 0.831 191 D CB 0.648 41.503 40.800 0.091 0.000 1.001 191 D HN 0.204 nan 8.370 nan 0.000 0.499 192 Y N 1.199 121.528 120.300 0.050 0.000 2.362 192 Y HA 0.364 4.917 4.550 0.006 0.000 0.326 192 Y C -1.581 174.351 175.900 0.052 0.000 1.083 192 Y CA -1.041 57.068 58.100 0.014 0.000 1.073 192 Y CB 1.540 39.954 38.460 -0.076 0.000 1.211 192 Y HN -0.366 nan 8.280 nan 0.000 0.433 193 K N 6.745 126.845 120.400 -0.500 0.000 2.613 193 K HA 0.346 4.670 4.320 0.006 0.000 0.248 193 K C -2.022 174.252 176.600 -0.543 0.000 0.959 193 K CA -0.633 55.441 56.287 -0.354 0.000 0.855 193 K CB 0.409 32.819 32.500 -0.150 0.000 1.143 193 K HN 0.508 nan 8.250 nan 0.000 0.437 194 F N 4.071 123.640 119.950 -0.634 0.000 2.495 194 F HA 0.310 4.840 4.527 0.006 0.000 0.365 194 F C 0.679 176.346 175.800 -0.221 0.000 1.090 194 F CA 0.495 58.211 58.000 -0.474 0.000 1.235 194 F CB 0.570 39.339 39.000 -0.385 0.000 1.119 194 F HN 0.749 nan 8.300 nan 0.000 0.562 195 N N 3.062 121.202 118.700 -0.934 0.000 2.167 195 N HA 0.149 4.892 4.740 0.006 0.000 0.234 195 N C 0.435 175.530 175.510 -0.692 0.000 1.312 195 N CA 0.059 52.750 53.050 -0.599 0.000 0.861 195 N CB 0.525 38.815 38.487 -0.328 0.000 1.217 195 N HN 0.820 nan 8.380 nan 0.000 0.504 196 G N 0.654 108.648 108.800 -1.342 0.000 2.829 196 G HA2 0.454 4.417 3.960 0.006 0.000 0.173 196 G HA3 0.454 4.417 3.960 0.006 0.000 0.173 196 G C -0.804 173.993 174.900 -0.173 0.000 1.476 196 G CA -0.188 44.545 45.100 -0.612 0.000 1.072 196 G HN 0.099 nan 8.290 nan 0.000 0.577 197 L N -0.276 121.073 121.223 0.210 0.000 2.381 197 L HA 0.809 5.152 4.340 0.006 0.000 0.274 197 L C -0.107 177.065 176.870 0.504 0.000 0.988 197 L CA -0.639 54.401 54.840 0.333 0.000 0.824 197 L CB 1.561 43.722 42.059 0.171 0.000 1.263 197 L HN 0.698 nan 8.230 nan 0.000 0.410 198 A N 4.245 127.387 122.820 0.537 0.000 2.337 198 A HA 0.782 5.106 4.320 0.006 0.000 0.329 198 A C -1.986 175.818 177.584 0.365 0.000 1.146 198 A CA -0.439 51.851 52.037 0.422 0.000 0.800 198 A CB 0.983 20.206 19.000 0.370 0.000 1.220 198 A HN 0.770 nan 8.150 nan 0.000 0.472 199 W N 3.461 124.755 121.300 -0.010 0.000 2.756 199 W HA 0.568 5.233 4.660 0.008 0.000 0.333 199 W C -2.474 173.859 176.519 -0.311 0.000 1.025 199 W CA -1.452 55.745 57.345 -0.246 0.000 1.246 199 W CB 1.491 30.806 29.460 -0.242 0.000 1.358 199 W HN 0.585 nan 8.180 nan 0.000 0.444 200 L N 6.537 127.723 121.223 -0.063 0.000 2.322 200 L HA 0.691 5.035 4.340 0.006 0.000 0.281 200 L C -1.669 174.972 176.870 -0.382 0.000 1.014 200 L CA -0.290 54.410 54.840 -0.234 0.000 0.815 200 L CB 1.007 42.907 42.059 -0.264 0.000 1.247 200 L HN 0.203 nan 8.230 nan 0.000 0.421 201 F N 5.788 125.572 119.950 -0.277 0.000 2.477 201 F HA 0.573 5.105 4.527 0.007 0.000 0.335 201 F C -0.682 175.064 175.800 -0.090 0.000 1.130 201 F CA -0.547 57.332 58.000 -0.203 0.000 0.948 201 F CB 1.906 40.772 39.000 -0.223 0.000 1.154 201 F HN 0.316 nan 8.300 nan 0.000 0.439 202 L N 3.725 125.049 121.223 0.168 0.000 2.343 202 L HA 0.817 5.161 4.340 0.006 0.000 0.278 202 L C -0.384 176.673 176.870 0.311 0.000 0.996 202 L CA -0.221 54.779 54.840 0.268 0.000 0.831 202 L CB 1.480 43.764 42.059 0.376 0.000 1.232 202 L HN 0.583 nan 8.230 nan 0.000 0.413 203 G N 5.050 113.998 108.800 0.247 0.000 2.335 203 G HA2 0.591 4.555 3.960 0.006 0.000 0.314 203 G HA3 0.591 4.555 3.960 0.006 0.000 0.314 203 G C -0.917 174.098 174.900 0.193 0.000 1.129 203 G CA -0.107 45.126 45.100 0.222 0.000 0.912 203 G HN 0.880 nan 8.290 nan 0.000 0.443 204 V N 0.562 120.578 119.914 0.170 0.000 3.141 204 V HA 0.752 4.875 4.120 0.006 0.000 0.312 204 V C -2.027 174.123 176.094 0.094 0.000 1.157 204 V CA -2.114 60.261 62.300 0.125 0.000 1.041 204 V CB 2.462 34.346 31.823 0.100 0.000 1.071 204 V HN 0.422 nan 8.190 nan 0.000 0.441 205 P HA 0.073 nan 4.420 nan 0.000 0.217 205 P C 0.560 177.873 177.300 0.021 0.000 1.154 205 P CA 1.531 64.663 63.100 0.053 0.000 0.841 205 P CB 0.211 31.947 31.700 0.061 0.000 0.790 206 T N -4.856 109.706 114.554 0.013 0.000 2.916 206 T HA 0.422 4.775 4.350 0.006 0.000 0.292 206 T C 1.027 175.710 174.700 -0.028 0.000 1.064 206 T CA -0.480 61.615 62.100 -0.008 0.000 1.011 206 T CB 1.378 70.240 68.868 -0.010 0.000 1.152 206 T HN -0.268 nan 8.240 nan 0.000 0.510 207 S N 0.587 116.262 115.700 -0.043 0.000 2.447 207 S HA -0.061 4.413 4.470 0.006 0.000 0.233 207 S C 2.124 176.673 174.600 -0.084 0.000 1.006 207 S CA 1.232 59.387 58.200 -0.074 0.000 0.957 207 S CB -0.537 62.622 63.200 -0.068 0.000 0.773 207 S HN 0.910 nan 8.310 nan 0.000 0.507 208 S N 0.439 116.101 115.700 -0.063 0.000 2.522 208 S HA 0.124 4.597 4.470 0.006 0.000 0.227 208 S C 1.298 175.852 174.600 -0.076 0.000 0.986 208 S CA 0.309 58.466 58.200 -0.071 0.000 0.929 208 S CB -0.048 63.119 63.200 -0.056 0.000 0.769 208 S HN 0.271 nan 8.310 nan 0.000 0.529 209 S N 0.979 116.645 115.700 -0.058 0.000 2.557 209 S HA 0.395 4.868 4.470 0.006 0.000 0.223 209 S C 0.240 174.814 174.600 -0.044 0.000 0.969 209 S CA -0.444 57.730 58.200 -0.043 0.000 0.927 209 S CB -0.182 63.017 63.200 -0.002 0.000 0.806 209 S HN 0.444 nan 8.310 nan 0.000 0.489 210 L N 2.829 124.001 121.223 -0.084 0.000 2.433 210 L HA 0.235 4.578 4.340 0.006 0.000 0.275 210 L C -0.429 176.392 176.870 -0.082 0.000 1.128 210 L CA -0.002 54.781 54.840 -0.094 0.000 0.875 210 L CB 0.356 42.256 42.059 -0.265 0.000 1.171 210 L HN 0.142 nan 8.230 nan 0.000 0.463 211 L N 5.396 126.621 121.223 0.004 0.000 2.292 211 L HA 0.233 4.576 4.340 0.006 0.000 0.284 211 L C -0.114 176.743 176.870 -0.021 0.000 1.065 211 L CA -0.669 54.069 54.840 -0.171 0.000 0.806 211 L CB 0.351 42.317 42.059 -0.155 0.000 1.175 211 L HN 0.562 nan 8.230 nan 0.000 0.431 212 Y N 0.642 120.895 120.300 -0.078 0.000 4.409 212 Y HA -0.350 4.203 4.550 0.006 0.000 0.228 212 Y C 1.803 177.465 175.900 -0.396 0.000 1.108 212 Y CA 1.048 58.967 58.100 -0.302 0.000 1.955 212 Y CB -1.855 36.308 38.460 -0.494 0.000 1.615 212 Y HN 0.664 nan 8.280 nan 0.000 0.665 213 K N 0.956 121.380 120.400 0.040 0.000 2.074 213 K HA -0.301 4.022 4.320 0.006 0.000 0.209 213 K C 1.888 178.577 176.600 0.150 0.000 1.048 213 K CA 2.097 58.508 56.287 0.207 0.000 0.926 213 K CB -0.101 32.384 32.500 -0.024 0.000 0.713 213 K HN 0.523 nan 8.250 nan 0.000 0.444 214 E N 0.655 120.877 120.200 0.037 0.000 2.085 214 E HA -0.197 4.156 4.350 0.006 0.000 0.194 214 E C 1.675 178.319 176.600 0.074 0.000 0.994 214 E CA 1.787 58.218 56.400 0.052 0.000 0.801 214 E CB 0.119 29.830 29.700 0.018 0.000 0.743 214 E HN 0.408 nan 8.360 nan 0.000 0.453 215 E N -0.840 119.363 120.200 0.004 0.000 2.072 215 E HA -0.158 4.196 4.350 0.006 0.000 0.191 215 E C 1.825 178.461 176.600 0.060 0.000 0.985 215 E CA 0.961 57.389 56.400 0.047 0.000 0.801 215 E CB -0.156 29.525 29.700 -0.032 0.000 0.750 215 E HN 0.309 nan 8.360 nan 0.000 0.452 216 F N 1.662 121.738 119.950 0.211 0.000 2.186 216 F HA -0.105 4.426 4.527 0.005 0.000 0.299 216 F C 2.311 178.256 175.800 0.242 0.000 1.090 216 F CA 0.779 58.921 58.000 0.236 0.000 1.307 216 F CB -0.529 38.694 39.000 0.372 0.000 1.019 216 F HN -0.065 nan 8.300 nan 0.000 0.489 217 E N 0.719 121.141 120.200 0.369 0.000 2.110 217 E HA -0.171 4.182 4.350 0.006 0.000 0.193 217 E C 2.089 178.789 176.600 0.168 0.000 0.988 217 E CA 0.966 57.512 56.400 0.242 0.000 0.804 217 E CB -0.330 29.483 29.700 0.188 0.000 0.745 217 E HN 0.452 nan 8.360 nan 0.000 0.458 218 K N 0.070 120.569 120.400 0.165 0.000 2.103 218 K HA 0.020 4.343 4.320 0.006 0.000 0.204 218 K C 2.293 178.966 176.600 0.122 0.000 1.052 218 K CA 0.881 57.258 56.287 0.149 0.000 0.945 218 K CB -0.119 32.504 32.500 0.205 0.000 0.722 218 K HN 0.104 nan 8.250 nan 0.000 0.443 219 M N 0.809 120.433 119.600 0.040 0.000 2.159 219 M HA -0.171 4.312 4.480 0.006 0.000 0.263 219 M C 2.202 178.384 176.300 -0.197 0.000 1.063 219 M CA 1.350 56.500 55.300 -0.250 0.000 1.110 219 M CB -0.167 32.060 32.600 -0.622 0.000 1.374 219 M HN -0.099 nan 8.290 nan 0.000 0.411 220 K N 0.994 121.456 120.400 0.104 0.000 2.057 220 K HA -0.179 4.145 4.320 0.006 0.000 0.207 220 K C 1.659 178.261 176.600 0.003 0.000 1.049 220 K CA 1.719 58.090 56.287 0.141 0.000 0.931 220 K CB -0.315 32.253 32.500 0.113 0.000 0.714 220 K HN 0.387 nan 8.250 nan 0.000 0.440 221 E N 0.022 120.231 120.200 0.015 0.000 2.150 221 E HA -0.171 4.182 4.350 0.006 0.000 0.193 221 E C 1.808 178.399 176.600 -0.014 0.000 0.985 221 E CA 1.029 57.430 56.400 0.002 0.000 0.814 221 E CB 0.032 29.744 29.700 0.019 0.000 0.752 221 E HN 0.242 nan 8.360 nan 0.000 0.466 222 K N -0.535 119.849 120.400 -0.026 0.000 2.103 222 K HA -0.012 4.311 4.320 0.006 0.000 0.204 222 K C 0.209 176.781 176.600 -0.047 0.000 1.052 222 K CA 1.109 57.384 56.287 -0.021 0.000 0.945 222 K CB 0.195 32.705 32.500 0.016 0.000 0.722 222 K HN 0.068 nan 8.250 nan 0.000 0.443 223 A N 1.286 124.018 122.820 -0.147 0.000 3.258 223 A HA 0.257 4.580 4.320 0.006 0.000 0.318 223 A C -2.109 175.416 177.584 -0.099 0.000 0.990 223 A CA -1.013 50.952 52.037 -0.120 0.000 0.885 223 A CB 0.636 19.502 19.000 -0.223 0.000 1.090 223 A HN 0.055 nan 8.150 nan 0.000 0.479 224 P HA -0.157 nan 4.420 nan 0.000 0.219 224 P C 0.117 177.378 177.300 -0.065 0.000 1.146 224 P CA 1.276 64.338 63.100 -0.063 0.000 0.808 224 P CB 0.344 32.013 31.700 -0.052 0.000 0.779 225 D N -0.930 119.451 120.400 -0.032 0.000 2.360 225 D HA 0.028 4.672 4.640 0.006 0.000 0.210 225 D C 0.898 177.206 176.300 0.013 0.000 1.047 225 D CA 0.406 54.388 54.000 -0.029 0.000 0.854 225 D CB -0.210 40.578 40.800 -0.020 0.000 0.936 225 D HN 0.290 nan 8.370 nan 0.000 0.514 226 N N -0.668 118.081 118.700 0.082 0.000 2.184 226 N HA 0.079 4.823 4.740 0.006 0.000 0.206 226 N C -0.666 175.063 175.510 0.364 0.000 1.151 226 N CA -0.150 53.046 53.050 0.243 0.000 0.878 226 N CB 0.879 39.614 38.487 0.414 0.000 1.014 226 N HN -0.062 nan 8.380 nan 0.000 0.512 227 F N 1.405 121.299 119.950 -0.093 0.000 2.539 227 F HA 0.507 5.038 4.527 0.006 0.000 0.318 227 F C -0.995 174.637 175.800 -0.280 0.000 1.135 227 F CA -1.151 56.741 58.000 -0.179 0.000 0.915 227 F CB 1.076 39.794 39.000 -0.469 0.000 1.176 227 F HN -0.303 nan 8.300 nan 0.000 0.440 228 R N 5.125 125.194 120.500 -0.718 0.000 2.514 228 R HA 0.741 5.085 4.340 0.006 0.000 0.301 228 R C -1.873 173.715 176.300 -1.186 0.000 0.962 228 R CA -1.205 54.292 56.100 -1.004 0.000 0.882 228 R CB 2.328 31.801 30.300 -1.378 0.000 1.143 228 R HN 0.595 nan 8.270 nan 0.000 0.452 229 L N 2.123 122.737 121.223 -1.015 0.000 2.410 229 L HA 0.494 4.838 4.340 0.006 0.000 0.270 229 L C -1.562 174.879 176.870 -0.714 0.000 0.983 229 L CA -0.185 54.097 54.840 -0.930 0.000 0.822 229 L CB 2.074 43.578 42.059 -0.924 0.000 1.285 229 L HN 0.571 nan 8.230 nan 0.000 0.409 230 D N 4.606 124.556 120.400 -0.751 0.000 2.863 230 D HA 0.380 5.023 4.640 0.006 0.000 0.245 230 D C -1.356 174.696 176.300 -0.414 0.000 1.211 230 D CA 0.044 53.744 54.000 -0.501 0.000 0.888 230 D CB 1.830 42.359 40.800 -0.451 0.000 1.483 230 D HN 0.201 nan 8.370 nan 0.000 0.533 231 F N 0.991 120.971 119.950 0.052 0.000 2.458 231 F HA 0.613 5.143 4.527 0.005 0.000 0.330 231 F C 0.467 176.344 175.800 0.129 0.000 1.082 231 F CA -0.919 57.139 58.000 0.097 0.000 0.995 231 F CB 1.897 40.946 39.000 0.081 0.000 1.170 231 F HN 0.276 nan 8.300 nan 0.000 0.478 232 A N 2.239 125.261 122.820 0.338 0.000 2.466 232 A HA 0.638 4.962 4.320 0.006 0.000 0.291 232 A C -1.408 176.273 177.584 0.161 0.000 1.234 232 A CA -0.541 51.630 52.037 0.223 0.000 0.752 232 A CB 0.419 19.549 19.000 0.217 0.000 1.153 232 A HN 0.498 nan 8.150 nan 0.000 0.458 233 V N 3.891 123.868 119.914 0.104 0.000 2.258 233 V HA 0.089 4.213 4.120 0.006 0.000 0.258 233 V C 1.690 177.776 176.094 -0.014 0.000 1.121 233 V CA 0.514 62.842 62.300 0.047 0.000 0.942 233 V CB -0.457 31.381 31.823 0.026 0.000 1.170 233 V HN 1.110 nan 8.190 nan 0.000 0.487 234 S N 4.632 120.301 115.700 -0.051 0.000 2.393 234 S HA -0.340 4.133 4.470 0.006 0.000 0.235 234 S C 1.717 176.204 174.600 -0.189 0.000 1.061 234 S CA 1.787 59.856 58.200 -0.218 0.000 1.129 234 S CB -0.427 62.618 63.200 -0.259 0.000 1.011 234 S HN 0.722 nan 8.310 nan 0.000 0.436 235 R N 1.455 121.899 120.500 -0.093 0.000 2.323 235 R HA 0.175 4.519 4.340 0.006 0.000 0.198 235 R C 1.573 177.844 176.300 -0.047 0.000 0.988 235 R CA 1.046 57.108 56.100 -0.063 0.000 1.041 235 R CB -0.122 30.164 30.300 -0.023 0.000 0.926 235 R HN 0.679 nan 8.270 nan 0.000 0.476 236 E N -0.433 119.741 120.200 -0.044 0.000 2.541 236 E HA 0.075 4.429 4.350 0.006 0.000 0.219 236 E C -0.223 176.363 176.600 -0.024 0.000 0.922 236 E CA 0.073 56.456 56.400 -0.028 0.000 1.095 236 E CB 0.861 30.550 29.700 -0.018 0.000 1.112 236 E HN 0.225 nan 8.360 nan 0.000 0.516 237 Q N 0.685 120.465 119.800 -0.035 0.000 2.394 237 Q HA 0.407 4.751 4.340 0.006 0.000 0.273 237 Q C -0.767 175.206 176.000 -0.044 0.000 1.089 237 Q CA -0.646 55.144 55.803 -0.022 0.000 0.812 237 Q CB 2.447 31.188 28.738 0.005 0.000 1.353 237 Q HN -0.017 nan 8.270 nan 0.000 0.438 238 T N -1.548 112.989 114.554 -0.028 0.000 2.906 238 T HA 0.533 4.886 4.350 0.006 0.000 0.295 238 T C -0.343 174.348 174.700 -0.015 0.000 1.061 238 T CA -1.041 61.040 62.100 -0.032 0.000 1.000 238 T CB 1.246 70.097 68.868 -0.027 0.000 1.103 238 T HN 0.669 nan 8.240 nan 0.000 0.486 239 N N 0.813 119.506 118.700 -0.013 0.000 2.476 239 N HA 0.252 4.995 4.740 0.006 0.000 0.287 239 N C 0.758 176.263 175.510 -0.008 0.000 1.262 239 N CA -0.574 52.472 53.050 -0.007 0.000 0.980 239 N CB 0.193 38.678 38.487 -0.003 0.000 1.163 239 N HN 0.654 nan 8.380 nan 0.000 0.592 240 E N 0.097 120.292 120.200 -0.009 0.000 2.086 240 E HA -0.261 4.093 4.350 0.006 0.000 0.200 240 E C 1.500 178.096 176.600 -0.007 0.000 1.012 240 E CA 1.922 58.316 56.400 -0.009 0.000 0.812 240 E CB -0.243 29.451 29.700 -0.011 0.000 0.743 240 E HN 0.784 nan 8.360 nan 0.000 0.453 241 K N -0.592 119.804 120.400 -0.006 0.000 2.211 241 K HA -0.139 4.184 4.320 0.006 0.000 0.204 241 K C 0.909 177.507 176.600 -0.003 0.000 1.047 241 K CA 1.373 57.658 56.287 -0.003 0.000 0.935 241 K CB -0.047 32.453 32.500 -0.001 0.000 0.728 241 K HN 0.301 nan 8.250 nan 0.000 0.452 242 G N 0.649 109.446 108.800 -0.005 0.000 2.159 242 G HA2 -0.188 3.775 3.960 0.006 0.000 0.170 242 G HA3 -0.188 3.775 3.960 0.006 0.000 0.170 242 G C -0.715 174.179 174.900 -0.010 0.000 1.007 242 G CA -0.063 45.033 45.100 -0.007 0.000 0.672 242 G HN 0.434 nan 8.290 nan 0.000 0.507 243 E N 0.839 121.035 120.200 -0.006 0.000 2.398 243 E HA 0.303 4.657 4.350 0.006 0.000 0.263 243 E C 0.504 177.076 176.600 -0.046 0.000 1.046 243 E CA -0.123 56.274 56.400 -0.005 0.000 0.908 243 E CB 0.756 30.468 29.700 0.020 0.000 0.963 243 E HN 0.225 nan 8.360 nan 0.000 0.431 244 K N 1.674 122.017 120.400 -0.096 0.000 2.436 244 K HA -0.028 4.295 4.320 0.006 0.000 0.275 244 K C 0.209 176.635 176.600 -0.291 0.000 0.999 244 K CA -0.045 56.084 56.287 -0.263 0.000 0.980 244 K CB 0.338 32.535 32.500 -0.506 0.000 0.919 244 K HN 0.271 nan 8.250 nan 0.000 0.484 245 M N 5.043 124.495 119.600 -0.246 0.000 3.596 245 M HA 0.087 4.571 4.480 0.006 0.000 0.212 245 M C -1.353 174.882 176.300 -0.109 0.000 1.519 245 M CA 0.138 55.369 55.300 -0.115 0.000 1.670 245 M CB -0.815 31.767 32.600 -0.029 0.000 1.113 245 M HN 0.301 nan 8.290 nan 0.000 0.565 246 Y N 0.482 120.809 120.300 0.046 0.000 2.258 246 Y HA 0.094 4.648 4.550 0.007 0.000 0.345 246 Y C 1.660 177.589 175.900 0.049 0.000 1.303 246 Y CA -0.053 58.074 58.100 0.044 0.000 1.537 246 Y CB 0.263 38.738 38.460 0.025 0.000 1.383 246 Y HN 0.470 nan 8.280 nan 0.000 0.606 247 I N 0.816 121.531 120.570 0.241 0.000 2.208 247 I HA -0.316 3.858 4.170 0.006 0.000 0.245 247 I C 2.251 178.383 176.117 0.025 0.000 1.097 247 I CA 1.493 62.866 61.300 0.122 0.000 1.363 247 I CB -0.193 37.857 38.000 0.084 0.000 1.051 247 I HN 0.760 nan 8.210 nan 0.000 0.413 248 Q N -0.300 119.520 119.800 0.033 0.000 2.230 248 Q HA -0.143 4.200 4.340 0.006 0.000 0.202 248 Q C 1.759 177.768 176.000 0.014 0.000 0.963 248 Q CA 1.912 57.702 55.803 -0.022 0.000 0.866 248 Q CB -1.212 27.515 28.738 -0.018 0.000 0.931 248 Q HN 0.384 nan 8.270 nan 0.000 0.452 249 T N 1.320 115.924 114.554 0.083 0.000 2.915 249 T HA -0.093 4.261 4.350 0.006 0.000 0.269 249 T C 1.746 176.488 174.700 0.070 0.000 1.071 249 T CA 1.561 63.707 62.100 0.077 0.000 1.132 249 T CB -0.082 68.846 68.868 0.099 0.000 0.878 249 T HN 0.311 nan 8.240 nan 0.000 0.479 250 R N 0.656 121.221 120.500 0.109 0.000 2.173 250 R HA 0.324 4.668 4.340 0.006 0.000 0.208 250 R C 2.173 178.633 176.300 0.267 0.000 1.035 250 R CA 0.856 57.076 56.100 0.199 0.000 1.004 250 R CB -0.461 30.022 30.300 0.306 0.000 0.917 250 R HN 0.300 nan 8.270 nan 0.000 0.462 251 M N -0.422 119.210 119.600 0.052 0.000 2.200 251 M HA 0.063 4.546 4.480 0.006 0.000 0.265 251 M C 1.899 178.228 176.300 0.047 0.000 1.066 251 M CA 1.565 56.799 55.300 -0.111 0.000 1.127 251 M CB -0.074 32.276 32.600 -0.417 0.000 1.379 251 M HN 0.339 nan 8.290 nan 0.000 0.420 252 A N -0.375 122.450 122.820 0.008 0.000 2.019 252 A HA -0.251 4.072 4.320 0.006 0.000 0.219 252 A C 1.886 179.470 177.584 0.001 0.000 1.164 252 A CA 1.707 53.743 52.037 -0.001 0.000 0.644 252 A CB -0.812 18.177 19.000 -0.019 0.000 0.805 252 A HN 0.660 nan 8.150 nan 0.000 0.449 253 Q N -1.908 117.871 119.800 -0.034 0.000 2.364 253 Q HA -0.141 4.203 4.340 0.006 0.000 0.207 253 Q C 0.244 176.084 176.000 -0.267 0.000 0.970 253 Q CA 1.288 56.978 55.803 -0.189 0.000 0.888 253 Q CB -0.061 28.497 28.738 -0.300 0.000 0.951 253 Q HN 0.819 nan 8.270 nan 0.000 0.469 254 Y N -1.971 118.425 120.300 0.161 0.000 2.682 254 Y HA 0.420 4.973 4.550 0.005 0.000 0.251 254 Y C 1.407 177.411 175.900 0.173 0.000 1.172 254 Y CA -0.060 58.179 58.100 0.232 0.000 1.186 254 Y CB 0.055 38.758 38.460 0.404 0.000 1.216 254 Y HN 0.130 nan 8.280 nan 0.000 0.540 255 A N 0.298 123.243 122.820 0.210 0.000 1.869 255 A HA -0.226 4.098 4.320 0.006 0.000 0.218 255 A C 2.248 179.965 177.584 0.222 0.000 1.203 255 A CA 2.711 54.841 52.037 0.155 0.000 0.638 255 A CB -1.101 17.930 19.000 0.050 0.000 0.831 255 A HN 0.229 nan 8.150 nan 0.000 0.450 256 V N -0.024 120.006 119.914 0.194 0.000 2.380 256 V HA -0.316 3.808 4.120 0.006 0.000 0.251 256 V C 2.560 178.820 176.094 0.278 0.000 1.063 256 V CA 2.604 65.039 62.300 0.225 0.000 1.055 256 V CB -0.760 31.159 31.823 0.161 0.000 0.657 256 V HN 0.807 nan 8.190 nan 0.000 0.455 257 E N -0.173 120.209 120.200 0.302 0.000 2.072 257 E HA -0.162 4.192 4.350 0.006 0.000 0.190 257 E C 2.187 178.996 176.600 0.348 0.000 0.982 257 E CA 1.075 57.676 56.400 0.334 0.000 0.803 257 E CB -0.091 29.872 29.700 0.439 0.000 0.755 257 E HN 0.593 nan 8.360 nan 0.000 0.453 258 L N 0.235 121.667 121.223 0.349 0.000 2.072 258 L HA -0.106 4.238 4.340 0.006 0.000 0.205 258 L C 2.550 179.630 176.870 0.350 0.000 1.079 258 L CA 0.956 55.997 54.840 0.336 0.000 0.752 258 L CB -0.661 41.554 42.059 0.261 0.000 0.906 258 L HN 0.434 nan 8.230 nan 0.000 0.436 259 W N 1.639 123.027 121.300 0.147 0.000 2.388 259 W HA -0.223 4.441 4.660 0.007 0.000 0.294 259 W C 2.169 178.766 176.519 0.129 0.000 1.212 259 W CA 1.691 59.092 57.345 0.093 0.000 1.271 259 W CB 0.156 29.636 29.460 0.033 0.000 1.126 259 W HN 0.197 nan 8.180 nan 0.000 0.535 260 E N 0.507 120.753 120.200 0.076 0.000 2.150 260 E HA -0.196 4.157 4.350 0.006 0.000 0.193 260 E C 2.313 178.911 176.600 -0.003 0.000 0.985 260 E CA 1.705 58.093 56.400 -0.020 0.000 0.814 260 E CB -0.695 29.065 29.700 0.100 0.000 0.752 260 E HN 0.254 nan 8.360 nan 0.000 0.466 261 M N -0.562 119.109 119.600 0.117 0.000 2.175 261 M HA -0.071 4.413 4.480 0.006 0.000 0.264 261 M C 1.942 178.321 176.300 0.131 0.000 1.063 261 M CA 0.954 56.358 55.300 0.173 0.000 1.119 261 M CB -0.073 32.709 32.600 0.304 0.000 1.377 261 M HN 0.152 nan 8.290 nan 0.000 0.415 262 L N -0.109 121.157 121.223 0.071 0.000 2.362 262 L HA -0.189 4.155 4.340 0.006 0.000 0.219 262 L C 1.915 178.717 176.870 -0.114 0.000 1.134 262 L CA 1.048 55.860 54.840 -0.047 0.000 0.807 262 L CB -0.280 41.660 42.059 -0.198 0.000 0.927 262 L HN 0.275 nan 8.230 nan 0.000 0.447 263 K N -0.188 120.106 120.400 -0.177 0.000 2.432 263 K HA -0.007 4.317 4.320 0.006 0.000 0.196 263 K C 0.207 176.773 176.600 -0.055 0.000 1.038 263 K CA 0.427 56.628 56.287 -0.144 0.000 0.986 263 K CB 0.207 32.569 32.500 -0.231 0.000 0.782 263 K HN 0.256 nan 8.250 nan 0.000 0.485 264 K N 0.764 121.146 120.400 -0.030 0.000 2.143 264 K HA 0.029 4.352 4.320 0.006 0.000 0.272 264 K C 0.037 176.617 176.600 -0.032 0.000 1.001 264 K CA -0.220 56.060 56.287 -0.011 0.000 0.915 264 K CB 1.504 34.016 32.500 0.019 0.000 1.047 264 K HN -0.117 nan 8.250 nan 0.000 0.458 265 D N 1.621 122.003 120.400 -0.030 0.000 2.218 265 D HA -0.161 4.483 4.640 0.006 0.000 0.204 265 D C 0.957 177.194 176.300 -0.105 0.000 0.976 265 D CA 1.162 55.128 54.000 -0.057 0.000 0.853 265 D CB 0.188 40.980 40.800 -0.015 0.000 0.939 265 D HN 0.566 nan 8.370 nan 0.000 0.481 266 N N -0.538 118.141 118.700 -0.034 0.000 2.322 266 N HA -0.014 4.730 4.740 0.006 0.000 0.216 266 N C -0.784 174.731 175.510 0.008 0.000 1.144 266 N CA 0.039 53.109 53.050 0.034 0.000 0.830 266 N CB 0.028 38.590 38.487 0.124 0.000 1.034 266 N HN -0.113 nan 8.380 nan 0.000 0.484 267 T N 1.037 115.499 114.554 -0.154 0.000 2.794 267 T HA 0.360 4.713 4.350 0.006 0.000 0.280 267 T C -1.187 173.370 174.700 -0.238 0.000 0.987 267 T CA -0.197 61.899 62.100 -0.006 0.000 0.993 267 T CB 0.594 69.546 68.868 0.139 0.000 0.939 267 T HN 0.066 nan 8.240 nan 0.000 0.449 268 Y N 1.791 122.261 120.300 0.284 0.000 2.338 268 Y HA 0.544 5.097 4.550 0.005 0.000 0.333 268 Y C -0.573 175.483 175.900 0.261 0.000 0.968 268 Y CA -1.248 57.006 58.100 0.257 0.000 1.123 268 Y CB 1.094 39.735 38.460 0.301 0.000 1.165 268 Y HN 0.543 nan 8.280 nan 0.000 0.452 269 F N 3.230 123.183 119.950 0.005 0.000 2.415 269 F HA 0.470 5.000 4.527 0.004 0.000 0.348 269 F C -0.840 174.726 175.800 -0.389 0.000 1.119 269 F CA -1.109 56.810 58.000 -0.136 0.000 1.069 269 F CB 0.637 39.491 39.000 -0.244 0.000 1.124 269 F HN 0.344 nan 8.300 nan 0.000 0.472 270 Y N 4.079 124.322 120.300 -0.095 0.000 2.376 270 Y HA 0.571 5.124 4.550 0.005 0.000 0.340 270 Y C -0.178 175.679 175.900 -0.071 0.000 0.965 270 Y CA -0.899 57.187 58.100 -0.024 0.000 1.078 270 Y CB 2.122 40.656 38.460 0.123 0.000 1.193 270 Y HN 0.471 nan 8.280 nan 0.000 0.452 271 M N 4.142 123.810 119.600 0.114 0.000 2.326 271 M HA 0.682 5.166 4.480 0.006 0.000 0.306 271 M C -1.960 174.453 176.300 0.188 0.000 1.054 271 M CA -0.375 54.984 55.300 0.098 0.000 0.922 271 M CB 1.495 34.046 32.600 -0.081 0.000 1.632 271 M HN 0.857 nan 8.290 nan 0.000 0.436 272 C N 4.007 123.436 119.300 0.214 0.000 2.811 272 C HA 0.985 5.448 4.460 0.006 0.000 0.352 272 C C -0.016 174.963 174.990 -0.017 0.000 1.098 272 C CA 0.904 59.958 59.018 0.061 0.000 1.295 272 C CB 0.945 28.624 27.740 -0.102 0.000 1.758 272 C HN 1.160 nan 8.230 nan 0.000 0.488 273 G N 4.191 112.874 108.800 -0.195 0.000 2.439 273 G HA2 0.227 4.190 3.960 0.006 0.000 0.186 273 G HA3 0.227 4.190 3.960 0.006 0.000 0.186 273 G C -1.818 172.718 174.900 -0.607 0.000 1.260 273 G CA -0.696 44.197 45.100 -0.344 0.000 1.020 273 G HN 0.728 nan 8.290 nan 0.000 0.470 274 L N 1.801 122.808 121.223 -0.360 0.000 2.410 274 L HA 0.283 4.627 4.340 0.006 0.000 0.273 274 L C 2.061 178.821 176.870 -0.183 0.000 1.144 274 L CA -0.004 54.666 54.840 -0.284 0.000 0.863 274 L CB 0.907 42.888 42.059 -0.131 0.000 1.140 274 L HN 0.636 nan 8.230 nan 0.000 0.463 275 K N 3.266 123.573 120.400 -0.155 0.000 2.163 275 K HA -0.245 4.079 4.320 0.006 0.000 0.210 275 K C 1.796 178.367 176.600 -0.048 0.000 1.048 275 K CA 1.713 57.955 56.287 -0.074 0.000 0.928 275 K CB -0.305 32.171 32.500 -0.039 0.000 0.716 275 K HN 0.931 nan 8.250 nan 0.000 0.459 276 G N 2.252 111.017 108.800 -0.058 0.000 2.476 276 G HA2 -0.340 3.623 3.960 0.006 0.000 0.218 276 G HA3 -0.340 3.623 3.960 0.006 0.000 0.218 276 G C 1.575 176.445 174.900 -0.050 0.000 1.164 276 G CA 1.708 46.774 45.100 -0.056 0.000 0.768 276 G HN 0.541 nan 8.290 nan 0.000 0.560 277 M N -0.397 119.174 119.600 -0.049 0.000 2.192 277 M HA -0.064 4.419 4.480 0.006 0.000 0.259 277 M C 2.128 178.435 176.300 0.012 0.000 1.071 277 M CA 2.404 57.687 55.300 -0.028 0.000 1.082 277 M CB -0.572 32.017 32.600 -0.017 0.000 1.373 277 M HN 0.274 nan 8.290 nan 0.000 0.408 278 E N 1.296 121.515 120.200 0.032 0.000 2.070 278 E HA -0.260 4.093 4.350 0.006 0.000 0.197 278 E C 2.121 178.786 176.600 0.108 0.000 1.004 278 E CA 1.991 58.449 56.400 0.096 0.000 0.805 278 E CB -0.130 29.627 29.700 0.095 0.000 0.744 278 E HN 0.695 nan 8.360 nan 0.000 0.451 279 K N -0.209 120.224 120.400 0.056 0.000 2.026 279 K HA -0.131 4.193 4.320 0.006 0.000 0.208 279 K C 2.114 178.728 176.600 0.023 0.000 1.048 279 K CA 1.622 57.934 56.287 0.042 0.000 0.929 279 K CB -0.384 32.121 32.500 0.009 0.000 0.713 279 K HN 0.157 nan 8.250 nan 0.000 0.439 280 G N 0.850 109.645 108.800 -0.009 0.000 2.471 280 G HA2 -0.160 3.804 3.960 0.006 0.000 0.219 280 G HA3 -0.160 3.804 3.960 0.006 0.000 0.219 280 G C 1.413 176.304 174.900 -0.015 0.000 1.125 280 G CA 0.676 45.759 45.100 -0.029 0.000 0.775 280 G HN 0.300 nan 8.290 nan 0.000 0.548 281 I N 0.178 120.763 120.570 0.026 0.000 2.480 281 I HA 0.004 4.177 4.170 0.006 0.000 0.251 281 I C 2.166 178.289 176.117 0.009 0.000 1.124 281 I CA 0.572 61.895 61.300 0.038 0.000 1.444 281 I CB 0.009 38.087 38.000 0.130 0.000 1.098 281 I HN -0.052 nan 8.210 nan 0.000 0.428 282 D N 1.003 121.455 120.400 0.087 0.000 2.149 282 D HA -0.191 4.453 4.640 0.006 0.000 0.198 282 D C 1.705 177.947 176.300 -0.097 0.000 0.990 282 D CA 1.242 55.288 54.000 0.077 0.000 0.839 282 D CB -0.178 40.753 40.800 0.218 0.000 0.948 282 D HN 0.238 nan 8.370 nan 0.000 0.460 283 D N -0.159 120.204 120.400 -0.062 0.000 2.144 283 D HA -0.104 4.540 4.640 0.006 0.000 0.200 283 D C 2.101 178.308 176.300 -0.154 0.000 0.978 283 D CA 0.371 54.318 54.000 -0.088 0.000 0.833 283 D CB -0.017 40.751 40.800 -0.053 0.000 0.961 283 D HN 0.229 nan 8.370 nan 0.000 0.470 284 I N 0.626 121.095 120.570 -0.169 0.000 2.252 284 I HA -0.157 4.017 4.170 0.006 0.000 0.245 284 I C 2.207 178.119 176.117 -0.342 0.000 1.102 284 I CA 0.783 61.963 61.300 -0.200 0.000 1.385 284 I CB -0.811 37.099 38.000 -0.152 0.000 1.064 284 I HN 0.032 nan 8.210 nan 0.000 0.414 285 M N 0.414 119.706 119.600 -0.512 0.000 2.086 285 M HA -0.097 4.386 4.480 0.006 0.000 0.261 285 M C 2.592 178.371 176.300 -0.868 0.000 1.067 285 M CA 1.222 55.969 55.300 -0.920 0.000 1.116 285 M CB -1.457 30.089 32.600 -1.755 0.000 1.348 285 M HN 0.026 nan 8.290 nan 0.000 0.407 286 V N 0.214 119.747 119.914 -0.636 0.000 2.380 286 V HA -0.290 3.834 4.120 0.006 0.000 0.251 286 V C 2.490 178.427 176.094 -0.262 0.000 1.063 286 V CA 2.044 64.178 62.300 -0.277 0.000 1.055 286 V CB -0.847 30.919 31.823 -0.096 0.000 0.657 286 V HN 0.455 nan 8.190 nan 0.000 0.455 287 S N -0.438 115.086 115.700 -0.294 0.000 2.371 287 S HA 0.001 4.474 4.470 0.006 0.000 0.224 287 S C 1.851 176.239 174.600 -0.354 0.000 1.029 287 S CA 1.164 59.209 58.200 -0.258 0.000 0.978 287 S CB -0.221 62.858 63.200 -0.203 0.000 0.833 287 S HN 0.473 nan 8.310 nan 0.000 0.466 288 L N 1.123 122.037 121.223 -0.515 0.000 2.093 288 L HA -0.083 4.261 4.340 0.006 0.000 0.208 288 L C 2.768 179.036 176.870 -1.003 0.000 1.085 288 L CA 1.173 55.566 54.840 -0.744 0.000 0.755 288 L CB -0.643 40.866 42.059 -0.916 0.000 0.904 288 L HN 0.318 nan 8.230 nan 0.000 0.435 289 A N 0.006 122.237 122.820 -0.982 0.000 1.898 289 A HA -0.095 4.229 4.320 0.006 0.000 0.216 289 A C 2.533 179.943 177.584 -0.290 0.000 1.181 289 A CA 1.499 53.107 52.037 -0.715 0.000 0.620 289 A CB -0.649 18.201 19.000 -0.250 0.000 0.819 289 A HN 0.370 nan 8.150 nan 0.000 0.442 290 A N 0.030 122.716 122.820 -0.224 0.000 1.933 290 A HA 0.153 4.476 4.320 0.006 0.000 0.218 290 A C 2.439 179.948 177.584 -0.126 0.000 1.175 290 A CA 1.949 53.911 52.037 -0.125 0.000 0.628 290 A CB -1.017 17.922 19.000 -0.103 0.000 0.814 290 A HN 1.145 nan 8.150 nan 0.000 0.444 291 A N -0.700 122.011 122.820 -0.180 0.000 2.084 291 A HA -0.164 4.159 4.320 0.006 0.000 0.221 291 A C 1.667 179.194 177.584 -0.096 0.000 1.161 291 A CA 1.748 53.699 52.037 -0.143 0.000 0.653 291 A CB -0.340 18.549 19.000 -0.186 0.000 0.802 291 A HN 0.641 nan 8.150 nan 0.000 0.457 292 E N -2.126 118.019 120.200 -0.092 0.000 2.548 292 E HA 0.345 4.698 4.350 0.006 0.000 0.206 292 E C 0.760 177.359 176.600 -0.001 0.000 1.005 292 E CA 0.185 56.580 56.400 -0.008 0.000 0.951 292 E CB 0.240 29.994 29.700 0.089 0.000 1.035 292 E HN 0.661 nan 8.360 nan 0.000 0.470 293 G N 1.707 110.491 108.800 -0.027 0.000 2.160 293 G HA2 -0.278 3.685 3.960 0.006 0.000 0.244 293 G HA3 -0.278 3.685 3.960 0.006 0.000 0.244 293 G C 0.064 174.957 174.900 -0.011 0.000 1.022 293 G CA 0.086 45.175 45.100 -0.018 0.000 0.741 293 G HN 0.257 nan 8.290 nan 0.000 0.508 294 I N 0.364 120.929 120.570 -0.008 0.000 2.441 294 I HA 0.299 4.472 4.170 0.006 0.000 0.295 294 I C -0.426 175.719 176.117 0.046 0.000 0.994 294 I CA -0.911 60.396 61.300 0.012 0.000 1.144 294 I CB 1.708 39.724 38.000 0.026 0.000 1.314 294 I HN 0.033 nan 8.210 nan 0.000 0.445 295 D N 6.050 126.484 120.400 0.058 0.000 2.365 295 D HA -0.035 4.608 4.640 0.006 0.000 0.237 295 D C 0.772 177.170 176.300 0.162 0.000 1.190 295 D CA -0.125 53.921 54.000 0.078 0.000 0.867 295 D CB 0.652 41.471 40.800 0.031 0.000 1.050 295 D HN 0.578 nan 8.370 nan 0.000 0.491 296 W N 4.722 126.020 121.300 -0.004 0.000 2.342 296 W HA -0.229 4.433 4.660 0.004 0.000 0.297 296 W C 1.103 177.602 176.519 -0.033 0.000 1.213 296 W CA 0.609 57.964 57.345 0.017 0.000 1.251 296 W CB 0.109 29.534 29.460 -0.057 0.000 1.136 296 W HN 0.446 nan 8.180 nan 0.000 0.526 297 I N 0.858 121.341 120.570 -0.145 0.000 2.286 297 I HA -0.305 3.868 4.170 0.006 0.000 0.248 297 I C 2.408 178.344 176.117 -0.302 0.000 1.115 297 I CA 1.387 62.508 61.300 -0.299 0.000 1.392 297 I CB -0.450 37.478 38.000 -0.120 0.000 1.065 297 I HN -0.125 nan 8.210 nan 0.000 0.418 298 E N -0.292 119.814 120.200 -0.157 0.000 2.122 298 E HA -0.177 4.176 4.350 0.006 0.000 0.190 298 E C 1.942 178.474 176.600 -0.114 0.000 0.977 298 E CA 0.904 57.234 56.400 -0.117 0.000 0.820 298 E CB -0.368 29.309 29.700 -0.040 0.000 0.770 298 E HN 0.456 nan 8.360 nan 0.000 0.462 299 Y N 2.297 122.440 120.300 -0.262 0.000 2.145 299 Y HA -0.166 4.387 4.550 0.005 0.000 0.286 299 Y C 2.361 177.933 175.900 -0.546 0.000 1.145 299 Y CA 1.664 59.607 58.100 -0.262 0.000 1.148 299 Y CB -0.209 38.229 38.460 -0.037 0.000 0.981 299 Y HN -0.085 nan 8.280 nan 0.000 0.507 300 K N 0.189 119.936 120.400 -1.088 0.000 2.063 300 K HA -0.264 4.060 4.320 0.006 0.000 0.208 300 K C 2.500 178.634 176.600 -0.777 0.000 1.048 300 K CA 1.742 57.159 56.287 -1.450 0.000 0.928 300 K CB -0.288 31.051 32.500 -1.935 0.000 0.713 300 K HN 0.265 nan 8.250 nan 0.000 0.442 301 R N 0.654 120.839 120.500 -0.524 0.000 2.091 301 R HA -0.196 4.147 4.340 0.006 0.000 0.238 301 R C 2.169 178.330 176.300 -0.233 0.000 1.136 301 R CA 2.069 57.988 56.100 -0.301 0.000 0.959 301 R CB -0.100 30.075 30.300 -0.208 0.000 0.856 301 R HN 0.370 nan 8.270 nan 0.000 0.437 302 Q N 0.127 119.790 119.800 -0.230 0.000 2.119 302 Q HA -0.112 4.231 4.340 0.006 0.000 0.201 302 Q C 2.266 178.149 176.000 -0.194 0.000 0.972 302 Q CA 1.390 57.101 55.803 -0.154 0.000 0.847 302 Q CB -0.023 28.669 28.738 -0.076 0.000 0.903 302 Q HN 0.386 nan 8.270 nan 0.000 0.433 303 L N 0.589 121.605 121.223 -0.346 0.000 2.046 303 L HA -0.201 4.143 4.340 0.006 0.000 0.208 303 L C 2.263 179.072 176.870 -0.102 0.000 1.077 303 L CA 1.245 55.916 54.840 -0.282 0.000 0.747 303 L CB -0.327 41.476 42.059 -0.428 0.000 0.896 303 L HN 0.146 nan 8.230 nan 0.000 0.432 304 K N 0.122 120.460 120.400 -0.102 0.000 2.097 304 K HA -0.227 4.096 4.320 0.006 0.000 0.206 304 K C 2.165 178.767 176.600 0.003 0.000 1.049 304 K CA 1.265 57.559 56.287 0.011 0.000 0.933 304 K CB -0.102 32.393 32.500 -0.008 0.000 0.717 304 K HN 0.170 nan 8.250 nan 0.000 0.442 305 K N 0.657 121.036 120.400 -0.035 0.000 2.148 305 K HA -0.064 4.259 4.320 0.006 0.000 0.204 305 K C 1.625 178.231 176.600 0.010 0.000 1.050 305 K CA 1.084 57.362 56.287 -0.014 0.000 0.942 305 K CB 0.051 32.533 32.500 -0.030 0.000 0.724 305 K HN 0.099 nan 8.250 nan 0.000 0.446 306 A N 0.720 123.540 122.820 0.000 0.000 2.251 306 A HA 0.045 4.368 4.320 0.006 0.000 0.209 306 A C -0.207 177.420 177.584 0.072 0.000 1.187 306 A CA 0.421 52.473 52.037 0.025 0.000 0.823 306 A CB -0.190 18.802 19.000 -0.013 0.000 0.846 306 A HN 0.506 nan 8.150 nan 0.000 0.486 307 E N -1.512 118.736 120.200 0.080 0.000 2.868 307 E HA -0.268 4.086 4.350 0.006 0.000 0.278 307 E C 0.537 177.246 176.600 0.182 0.000 1.009 307 E CA 0.924 57.404 56.400 0.132 0.000 0.856 307 E CB -1.669 28.135 29.700 0.173 0.000 1.428 307 E HN 0.849 nan 8.360 nan 0.000 0.423 308 Q N -0.804 119.051 119.800 0.091 0.000 2.319 308 Q HA 0.066 4.410 4.340 0.006 0.000 0.209 308 Q C 0.201 176.288 176.000 0.146 0.000 0.884 308 Q CA 0.162 55.993 55.803 0.047 0.000 0.938 308 Q CB 0.665 29.343 28.738 -0.099 0.000 1.098 308 Q HN 0.360 nan 8.270 nan 0.000 0.517 309 W N 2.117 123.365 121.300 -0.087 0.000 2.453 309 W HA 0.369 5.031 4.660 0.003 0.000 0.310 309 W C -1.677 174.800 176.519 -0.070 0.000 1.000 309 W CA -0.499 56.805 57.345 -0.067 0.000 1.367 309 W CB 0.834 30.215 29.460 -0.133 0.000 1.269 309 W HN -0.060 nan 8.180 nan 0.000 0.418 310 N N 4.885 123.386 118.700 -0.331 0.000 2.407 310 N HA 0.456 5.199 4.740 0.006 0.000 0.277 310 N C -1.223 174.179 175.510 -0.180 0.000 0.995 310 N CA -0.390 52.525 53.050 -0.226 0.000 0.903 310 N CB 2.822 41.081 38.487 -0.381 0.000 1.218 310 N HN 0.024 nan 8.380 nan 0.000 0.487 311 V N 2.162 122.050 119.914 -0.043 0.000 2.709 311 V HA 0.497 4.621 4.120 0.006 0.000 0.308 311 V C -0.713 175.420 176.094 0.066 0.000 1.062 311 V CA -0.821 61.478 62.300 -0.002 0.000 0.901 311 V CB 2.243 34.080 31.823 0.024 0.000 1.003 311 V HN 0.471 nan 8.190 nan 0.000 0.425 312 L N 6.652 127.921 121.223 0.076 0.000 2.518 312 L HA 0.787 5.130 4.340 0.006 0.000 0.262 312 L C -0.668 176.250 176.870 0.080 0.000 0.982 312 L CA -0.196 54.703 54.840 0.098 0.000 0.873 312 L CB 1.628 43.755 42.059 0.113 0.000 1.198 312 L HN 0.596 nan 8.230 nan 0.000 0.427 313 V N 2.295 122.246 119.914 0.061 0.000 2.914 313 V HA 0.856 4.980 4.120 0.006 0.000 0.314 313 V C -0.901 175.210 176.094 0.028 0.000 1.084 313 V CA -0.615 61.645 62.300 -0.067 0.000 0.963 313 V CB 1.530 33.312 31.823 -0.068 0.000 1.025 313 V HN 0.784 nan 8.190 nan 0.000 0.432 314 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 314 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 314 Y CA 0.000 58.087 58.100 -0.022 0.000 1.940 314 Y CB 0.000 38.432 38.460 -0.046 0.000 1.050 314 Y HN 0.000 nan 8.280 nan 0.000 0.758