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 3dhg_1_D DATA FIRST_RESID 2 DATA SEQUENCE AMHPRKDWYE LTRATNWTPS YVTEEQLFPE RMSGHMGIPL EKWESYDEPY DATA SEQUENCE KTSYPEYVSI QREKDAGAYS VKAALERAKI YENSDPGWIS TLKSHYGAIA DATA SEQUENCE VGEYAAVTGE GRMARFSKAP GNRNMATFGM MDELRHGQLQ LFFPHEYCKK DATA SEQUENCE DRQFDWAWRA YHSNEWAAIA AKHFFDDIIT GRDAISVAIM LTFSFETGFT DATA SEQUENCE NMQFLGLAAD AAEAGDYTFA NLISSIQTDE SRHAQQGGPA LQLLIENGKR DATA SEQUENCE EEAQKKVDMA IWRAWRLFAV LTGPVMDYYT PLEDRSQSFK EFMYEWIIGQ DATA SEQUENCE FERSLIDLGL DKPWYWDLFL KDIDELHHSY HMGVWYWRTT AWWNPAAGVT DATA SEQUENCE PEERDWLEEK YPGWNKRWGR CWDVITENVL NDRMDLVSPE TLPSVCNMSQ DATA SEQUENCE IPLVGVPGDD WNIEVFSLEH NGRLYHFGSE VDRWVFQQDP VQYQNHMNIV DATA SEQUENCE DRFLAGQIQP MTLEGALKYM GFQSIEEMGK DAHDFAWADK CK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.445 177.584 -0.232 0.000 1.274 2 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 2 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 3 M N 1.382 120.854 119.600 -0.214 0.000 2.436 3 M HA 0.404 4.883 4.480 -0.002 0.000 0.331 3 M C -0.726 175.426 176.300 -0.246 0.000 1.135 3 M CA -0.183 54.961 55.300 -0.259 0.000 0.987 3 M CB 1.035 33.599 32.600 -0.060 0.000 1.687 3 M HN 0.815 nan 8.290 nan 0.000 0.445 4 H N 1.403 120.577 119.070 0.174 0.000 2.548 4 H HA 0.356 4.910 4.556 -0.003 0.000 0.331 4 H C -2.078 173.484 175.328 0.388 0.000 1.093 4 H CA -1.372 54.831 56.048 0.258 0.000 1.367 4 H CB 0.005 29.936 29.762 0.281 0.000 1.455 4 H HN 0.304 nan 8.280 nan 0.000 0.519 5 P HA -0.068 nan 4.420 nan 0.000 0.265 5 P C 0.876 178.211 177.300 0.059 0.000 1.187 5 P CA 0.053 63.262 63.100 0.180 0.000 0.766 5 P CB 0.791 32.546 31.700 0.092 0.000 0.820 6 R N 3.766 124.201 120.500 -0.108 0.000 2.103 6 R HA -0.233 4.105 4.340 -0.002 0.000 0.242 6 R C 1.821 177.623 176.300 -0.830 0.000 1.142 6 R CA 2.200 57.877 56.100 -0.706 0.000 0.960 6 R CB -0.179 29.871 30.300 -0.416 0.000 0.858 6 R HN 0.501 nan 8.270 nan 0.000 0.439 7 K N -0.659 119.508 120.400 -0.388 0.000 2.280 7 K HA -0.116 4.203 4.320 -0.002 0.000 0.202 7 K C 0.920 177.416 176.600 -0.173 0.000 1.047 7 K CA 1.772 57.905 56.287 -0.256 0.000 0.942 7 K CB 0.040 32.450 32.500 -0.149 0.000 0.739 7 K HN 0.129 nan 8.250 nan 0.000 0.457 8 D N 0.254 120.558 120.400 -0.161 0.000 2.317 8 D HA -0.070 4.568 4.640 -0.002 0.000 0.211 8 D C 1.175 177.542 176.300 0.112 0.000 0.966 8 D CA 0.805 54.812 54.000 0.011 0.000 0.876 8 D CB 0.040 40.912 40.800 0.121 0.000 0.927 8 D HN 0.658 nan 8.370 nan 0.000 0.519 9 W N -1.495 119.889 121.300 0.140 0.000 2.555 9 W HA 0.200 4.860 4.660 -0.001 0.000 0.324 9 W C 1.155 177.768 176.519 0.157 0.000 0.973 9 W CA -0.492 56.929 57.345 0.126 0.000 1.481 9 W CB -0.876 28.655 29.460 0.118 0.000 1.064 9 W HN -0.162 nan 8.180 nan 0.000 0.543 10 Y N 3.179 123.301 120.300 -0.297 0.000 2.207 10 Y HA -0.202 4.348 4.550 0.000 0.000 0.287 10 Y C 2.451 178.368 175.900 0.029 0.000 1.156 10 Y CA 2.478 60.459 58.100 -0.199 0.000 1.182 10 Y CB -0.151 38.108 38.460 -0.334 0.000 0.979 10 Y HN -0.215 nan 8.280 nan 0.000 0.521 11 E N 0.201 120.486 120.200 0.142 0.000 2.160 11 E HA -0.207 4.141 4.350 -0.002 0.000 0.195 11 E C 2.257 178.897 176.600 0.066 0.000 0.991 11 E CA 1.313 57.772 56.400 0.099 0.000 0.810 11 E CB -0.521 29.239 29.700 0.100 0.000 0.742 11 E HN 0.547 nan 8.360 nan 0.000 0.466 12 L N 1.066 122.354 121.223 0.109 0.000 2.201 12 L HA -0.128 4.211 4.340 -0.002 0.000 0.212 12 L C 2.678 179.588 176.870 0.067 0.000 1.105 12 L CA 1.531 56.432 54.840 0.102 0.000 0.775 12 L CB -0.881 41.264 42.059 0.143 0.000 0.913 12 L HN 0.217 nan 8.230 nan 0.000 0.440 13 T N -2.564 112.013 114.554 0.038 0.000 2.881 13 T HA -0.192 4.157 4.350 -0.002 0.000 0.270 13 T C 1.825 176.485 174.700 -0.066 0.000 1.068 13 T CA 0.882 62.963 62.100 -0.031 0.000 1.131 13 T CB -0.195 68.594 68.868 -0.131 0.000 0.871 13 T HN 0.334 nan 8.240 nan 0.000 0.479 14 R N 0.892 121.348 120.500 -0.073 0.000 2.334 14 R HA 0.465 4.804 4.340 -0.002 0.000 0.216 14 R C 0.882 177.207 176.300 0.041 0.000 0.905 14 R CA 0.281 56.373 56.100 -0.014 0.000 1.064 14 R CB 0.347 30.653 30.300 0.011 0.000 1.046 14 R HN 0.403 nan 8.270 nan 0.000 0.508 15 A N 1.589 124.437 122.820 0.047 0.000 3.126 15 A HA 0.113 4.432 4.320 -0.002 0.000 0.268 15 A C 0.971 178.608 177.584 0.089 0.000 1.605 15 A CA -0.199 51.881 52.037 0.071 0.000 1.305 15 A CB -0.408 18.632 19.000 0.067 0.000 1.160 15 A HN 0.249 nan 8.150 nan 0.000 0.609 16 T N -3.255 111.366 114.554 0.112 0.000 3.004 16 T HA 0.145 4.494 4.350 -0.002 0.000 0.266 16 T C 0.353 175.236 174.700 0.304 0.000 0.986 16 T CA -0.378 61.823 62.100 0.168 0.000 0.902 16 T CB -0.241 68.703 68.868 0.126 0.000 1.118 16 T HN 0.292 nan 8.240 nan 0.000 0.522 17 N N 2.687 121.516 118.700 0.214 0.000 2.492 17 N HA 0.462 5.201 4.740 -0.002 0.000 0.260 17 N C -0.661 175.041 175.510 0.320 0.000 1.215 17 N CA -0.257 52.907 53.050 0.190 0.000 0.923 17 N CB 0.377 38.894 38.487 0.048 0.000 1.092 17 N HN 0.758 nan 8.380 nan 0.000 0.448 18 W N -0.435 120.907 121.300 0.070 0.000 3.062 18 W HA 0.501 5.159 4.660 -0.003 0.000 0.336 18 W C -1.178 175.379 176.519 0.064 0.000 1.224 18 W CA -0.879 56.500 57.345 0.056 0.000 1.159 18 W CB 0.234 29.724 29.460 0.050 0.000 1.454 18 W HN 0.118 nan 8.180 nan 0.000 0.569 19 T N 4.504 119.121 114.554 0.104 0.000 2.747 19 T HA 0.278 4.626 4.350 -0.002 0.000 0.301 19 T C -2.083 172.632 174.700 0.026 0.000 0.952 19 T CA -0.791 61.296 62.100 -0.021 0.000 0.983 19 T CB 0.225 69.117 68.868 0.039 0.000 0.930 19 T HN 0.167 nan 8.240 nan 0.000 0.494 20 P HA 0.309 nan 4.420 nan 0.000 0.272 20 P C 0.037 177.344 177.300 0.012 0.000 1.223 20 P CA -0.311 62.812 63.100 0.038 0.000 0.784 20 P CB 0.972 32.635 31.700 -0.063 0.000 0.923 21 S N -0.286 115.391 115.700 -0.038 0.000 2.769 21 S HA 0.099 4.568 4.470 -0.002 0.000 0.258 21 S C 1.199 175.606 174.600 -0.321 0.000 1.080 21 S CA 0.161 58.192 58.200 -0.282 0.000 0.943 21 S CB -0.363 62.471 63.200 -0.610 0.000 0.893 21 S HN 0.420 nan 8.310 nan 0.000 0.490 22 Y N 2.154 122.499 120.300 0.075 0.000 2.503 22 Y HA 0.355 4.903 4.550 -0.003 0.000 0.278 22 Y C 0.977 176.901 175.900 0.039 0.000 1.111 22 Y CA -0.252 57.879 58.100 0.051 0.000 1.270 22 Y CB 0.259 38.749 38.460 0.051 0.000 1.063 22 Y HN 0.173 nan 8.280 nan 0.000 0.548 23 V N -2.933 117.072 119.914 0.153 0.000 3.126 23 V HA 0.718 4.836 4.120 -0.002 0.000 0.314 23 V C 0.096 176.208 176.094 0.030 0.000 1.138 23 V CA -0.838 61.508 62.300 0.076 0.000 1.034 23 V CB 1.318 33.181 31.823 0.067 0.000 1.075 23 V HN 0.079 nan 8.190 nan 0.000 0.442 24 T N -1.943 112.619 114.554 0.013 0.000 2.849 24 T HA 0.334 4.683 4.350 -0.002 0.000 0.284 24 T C 0.910 175.603 174.700 -0.013 0.000 1.004 24 T CA 0.619 62.717 62.100 -0.003 0.000 1.021 24 T CB 1.264 70.134 68.868 0.004 0.000 1.013 24 T HN 1.034 nan 8.240 nan 0.000 0.527 25 E N 0.027 120.215 120.200 -0.020 0.000 2.085 25 E HA -0.242 4.106 4.350 -0.002 0.000 0.194 25 E C 1.874 178.500 176.600 0.043 0.000 0.994 25 E CA 1.428 57.823 56.400 -0.007 0.000 0.801 25 E CB -0.076 29.600 29.700 -0.040 0.000 0.743 25 E HN 0.791 nan 8.360 nan 0.000 0.453 26 E N 0.517 120.737 120.200 0.035 0.000 2.150 26 E HA -0.170 4.178 4.350 -0.002 0.000 0.193 26 E C 1.945 178.591 176.600 0.077 0.000 0.985 26 E CA 1.273 57.723 56.400 0.083 0.000 0.814 26 E CB 0.010 29.756 29.700 0.076 0.000 0.752 26 E HN 0.350 nan 8.360 nan 0.000 0.466 27 Q N -0.569 119.252 119.800 0.035 0.000 2.079 27 Q HA -0.122 4.217 4.340 -0.002 0.000 0.200 27 Q C 2.103 178.098 176.000 -0.008 0.000 0.974 27 Q CA 1.294 57.109 55.803 0.020 0.000 0.840 27 Q CB -0.136 28.610 28.738 0.013 0.000 0.898 27 Q HN 0.277 nan 8.270 nan 0.000 0.430 28 L N -0.733 120.446 121.223 -0.073 0.000 2.109 28 L HA -0.038 4.300 4.340 -0.002 0.000 0.207 28 L C 0.195 176.810 176.870 -0.424 0.000 1.086 28 L CA 1.555 56.224 54.840 -0.286 0.000 0.760 28 L CB 0.224 42.022 42.059 -0.435 0.000 0.910 28 L HN 0.022 nan 8.230 nan 0.000 0.437 29 F N 1.283 121.250 119.950 0.027 0.000 2.471 29 F HA 0.405 4.931 4.527 -0.002 0.000 0.318 29 F C -2.152 173.739 175.800 0.151 0.000 1.308 29 F CA -2.829 55.230 58.000 0.100 0.000 1.162 29 F CB -0.115 38.861 39.000 -0.041 0.000 1.383 29 F HN -0.035 nan 8.300 nan 0.000 0.552 30 P HA -0.005 nan 4.420 nan 0.000 0.268 30 P C 0.825 178.142 177.300 0.029 0.000 1.204 30 P CA 0.255 63.416 63.100 0.102 0.000 0.768 30 P CB 1.357 33.053 31.700 -0.006 0.000 0.842 31 E N 4.624 124.816 120.200 -0.012 0.000 2.130 31 E HA -0.253 4.095 4.350 -0.002 0.000 0.196 31 E C 2.015 178.479 176.600 -0.226 0.000 0.998 31 E CA 1.637 57.873 56.400 -0.274 0.000 0.806 31 E CB -0.492 29.040 29.700 -0.281 0.000 0.738 31 E HN 0.395 nan 8.360 nan 0.000 0.459 32 R N -0.713 119.682 120.500 -0.175 0.000 2.117 32 R HA -0.154 4.184 4.340 -0.002 0.000 0.243 32 R C 1.552 177.697 176.300 -0.258 0.000 1.143 32 R CA 1.968 57.955 56.100 -0.188 0.000 0.968 32 R CB -0.083 30.123 30.300 -0.157 0.000 0.863 32 R HN 0.266 nan 8.270 nan 0.000 0.444 33 M N -0.979 118.400 119.600 -0.370 0.000 2.567 33 M HA 0.094 4.572 4.480 -0.002 0.000 0.261 33 M C 2.072 178.142 176.300 -0.383 0.000 1.180 33 M CA 0.691 55.623 55.300 -0.613 0.000 1.143 33 M CB 0.238 31.960 32.600 -1.464 0.000 1.319 33 M HN 0.140 nan 8.290 nan 0.000 0.490 34 S N -0.148 115.446 115.700 -0.177 0.000 2.460 34 S HA 0.207 4.675 4.470 -0.002 0.000 0.226 34 S C 1.467 176.003 174.600 -0.107 0.000 1.057 34 S CA 1.165 59.367 58.200 0.003 0.000 0.948 34 S CB -0.116 63.226 63.200 0.236 0.000 0.822 34 S HN 0.621 nan 8.310 nan 0.000 0.512 35 G N 1.528 110.200 108.800 -0.213 0.000 2.198 35 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.260 35 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.260 35 G C 0.237 175.051 174.900 -0.144 0.000 1.025 35 G CA 0.936 45.919 45.100 -0.194 0.000 0.769 35 G HN 0.919 nan 8.290 nan 0.000 0.507 36 H N -2.312 116.745 119.070 -0.021 0.000 2.559 36 H HA 0.428 4.982 4.556 -0.003 0.000 0.273 36 H C 1.960 177.454 175.328 0.277 0.000 1.000 36 H CA 0.719 56.834 56.048 0.113 0.000 1.195 36 H CB -0.058 29.682 29.762 -0.038 0.000 1.368 36 H HN 0.573 nan 8.280 nan 0.000 0.592 37 M N -0.168 119.444 119.600 0.019 0.000 2.682 37 M HA -0.242 4.236 4.480 -0.002 0.000 0.196 37 M C 1.330 177.753 176.300 0.205 0.000 0.542 37 M CA 0.904 56.259 55.300 0.092 0.000 0.593 37 M CB -1.613 31.054 32.600 0.111 0.000 2.183 37 M HN 0.871 nan 8.290 nan 0.000 0.663 38 G N 0.154 109.215 108.800 0.435 0.000 2.189 38 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.267 38 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.267 38 G C 0.065 175.117 174.900 0.253 0.000 0.975 38 G CA 0.342 45.658 45.100 0.360 0.000 0.644 38 G HN 0.629 nan 8.290 nan 0.000 0.537 39 I N 2.617 123.379 120.570 0.320 0.000 2.662 39 I HA 0.179 4.348 4.170 -0.002 0.000 0.285 39 I C -1.514 174.741 176.117 0.230 0.000 1.161 39 I CA -1.556 59.852 61.300 0.180 0.000 1.415 39 I CB 0.615 38.616 38.000 0.001 0.000 1.385 39 I HN -0.054 nan 8.210 nan 0.000 0.552 40 P HA 0.034 nan 4.420 nan 0.000 0.272 40 P C 0.611 177.984 177.300 0.121 0.000 1.223 40 P CA -0.481 62.642 63.100 0.039 0.000 0.784 40 P CB 0.788 32.482 31.700 -0.009 0.000 0.923 41 L N 2.418 123.683 121.223 0.070 0.000 2.034 41 L HA -0.258 4.081 4.340 -0.002 0.000 0.217 41 L C 2.205 179.148 176.870 0.121 0.000 1.077 41 L CA 2.062 56.949 54.840 0.078 0.000 0.769 41 L CB -0.958 41.053 42.059 -0.080 0.000 0.890 41 L HN 0.506 nan 8.230 nan 0.000 0.435 42 E N -1.197 119.027 120.200 0.040 0.000 2.153 42 E HA -0.236 4.112 4.350 -0.002 0.000 0.194 42 E C 1.931 178.531 176.600 -0.000 0.000 0.988 42 E CA 0.943 57.355 56.400 0.020 0.000 0.811 42 E CB 0.122 29.821 29.700 -0.002 0.000 0.746 42 E HN 0.342 nan 8.360 nan 0.000 0.466 43 K N -0.112 120.245 120.400 -0.072 0.000 2.097 43 K HA -0.168 4.151 4.320 -0.002 0.000 0.206 43 K C 1.681 178.153 176.600 -0.213 0.000 1.049 43 K CA 1.202 57.364 56.287 -0.207 0.000 0.933 43 K CB -0.678 31.584 32.500 -0.396 0.000 0.717 43 K HN 0.369 nan 8.250 nan 0.000 0.442 44 W N 2.166 123.443 121.300 -0.039 0.000 2.465 44 W HA -0.067 4.592 4.660 -0.003 0.000 0.268 44 W C 1.703 178.231 176.519 0.016 0.000 1.242 44 W CA 0.454 57.786 57.345 -0.022 0.000 1.248 44 W CB -0.259 29.133 29.460 -0.114 0.000 1.118 44 W HN 0.234 nan 8.180 nan 0.000 0.587 45 E N 0.072 120.382 120.200 0.183 0.000 2.333 45 E HA -0.165 4.183 4.350 -0.002 0.000 0.198 45 E C 2.051 178.731 176.600 0.134 0.000 1.007 45 E CA 1.391 57.874 56.400 0.138 0.000 0.845 45 E CB -0.286 29.468 29.700 0.089 0.000 0.766 45 E HN 0.246 nan 8.360 nan 0.000 0.507 46 S N -0.232 115.532 115.700 0.108 0.000 2.558 46 S HA -0.082 4.386 4.470 -0.002 0.000 0.217 46 S C 0.564 175.234 174.600 0.118 0.000 0.975 46 S CA -0.541 57.706 58.200 0.078 0.000 0.912 46 S CB -0.426 62.779 63.200 0.008 0.000 0.776 46 S HN 0.300 nan 8.310 nan 0.000 0.526 47 Y N 3.048 123.386 120.300 0.064 0.000 2.881 47 Y HA 0.119 4.669 4.550 -0.001 0.000 0.335 47 Y C -0.245 175.703 175.900 0.079 0.000 1.263 47 Y CA 0.656 58.810 58.100 0.090 0.000 1.572 47 Y CB 0.130 38.687 38.460 0.161 0.000 1.237 47 Y HN 0.227 nan 8.280 nan 0.000 0.568 48 D N 6.074 126.312 120.400 -0.270 0.000 2.330 48 D HA 0.069 4.707 4.640 -0.002 0.000 0.249 48 D C -1.214 174.945 176.300 -0.235 0.000 1.306 48 D CA -0.655 53.279 54.000 -0.110 0.000 0.956 48 D CB 0.355 41.125 40.800 -0.050 0.000 1.261 48 D HN 0.596 nan 8.370 nan 0.000 0.544 49 E N 3.768 123.886 120.200 -0.137 0.000 2.414 49 E HA 0.079 4.427 4.350 -0.002 0.000 0.263 49 E C -1.832 174.668 176.600 -0.167 0.000 1.000 49 E CA -1.038 55.287 56.400 -0.125 0.000 0.914 49 E CB 1.268 31.043 29.700 0.125 0.000 0.948 49 E HN 0.240 nan 8.360 nan 0.000 0.444 50 P HA -0.065 nan 4.420 nan 0.000 0.224 50 P C -0.384 176.646 177.300 -0.450 0.000 1.157 50 P CA 0.817 63.628 63.100 -0.482 0.000 0.799 50 P CB 0.044 31.291 31.700 -0.754 0.000 0.809 51 Y N 1.127 121.420 120.300 -0.012 0.000 2.841 51 Y HA 0.390 4.937 4.550 -0.005 0.000 0.329 51 Y C 0.839 176.728 175.900 -0.019 0.000 1.062 51 Y CA -1.478 56.608 58.100 -0.024 0.000 1.281 51 Y CB 0.010 38.467 38.460 -0.006 0.000 1.147 51 Y HN -0.246 nan 8.280 nan 0.000 0.521 52 K N 1.170 121.574 120.400 0.008 0.000 2.237 52 K HA 0.548 4.867 4.320 -0.002 0.000 0.270 52 K C 0.316 176.906 176.600 -0.017 0.000 1.015 52 K CA -0.171 56.057 56.287 -0.098 0.000 0.949 52 K CB 1.071 33.206 32.500 -0.609 0.000 0.976 52 K HN 0.531 nan 8.250 nan 0.000 0.472 53 T N -0.259 114.365 114.554 0.116 0.000 2.762 53 T HA 0.470 4.819 4.350 -0.002 0.000 0.301 53 T C -1.643 173.218 174.700 0.267 0.000 1.299 53 T CA -0.708 61.432 62.100 0.066 0.000 1.005 53 T CB 1.298 70.095 68.868 -0.118 0.000 1.377 53 T HN 0.683 nan 8.240 nan 0.000 0.504 54 S N 0.484 116.329 115.700 0.241 0.000 2.627 54 S HA 0.478 4.946 4.470 -0.002 0.000 0.283 54 S C 0.442 175.327 174.600 0.475 0.000 1.127 54 S CA -0.679 57.825 58.200 0.506 0.000 0.863 54 S CB 1.120 64.739 63.200 0.698 0.000 1.121 54 S HN 0.793 nan 8.310 nan 0.000 0.479 55 Y N 2.387 123.019 120.300 0.553 0.000 2.040 55 Y HA -0.027 4.522 4.550 -0.002 0.000 0.275 55 Y C -1.202 174.900 175.900 0.336 0.000 1.171 55 Y CA 2.626 61.019 58.100 0.488 0.000 1.123 55 Y CB -1.571 37.078 38.460 0.315 0.000 0.963 55 Y HN 0.539 nan 8.280 nan 0.000 0.493 56 P HA -0.174 nan 4.420 nan 0.000 0.215 56 P C 1.047 178.408 177.300 0.102 0.000 1.153 56 P CA 2.436 65.660 63.100 0.206 0.000 0.853 56 P CB -0.088 31.738 31.700 0.209 0.000 0.788 57 E N -1.955 118.327 120.200 0.138 0.000 2.106 57 E HA -0.213 4.136 4.350 -0.002 0.000 0.192 57 E C 2.013 178.613 176.600 -0.001 0.000 0.984 57 E CA 0.869 57.310 56.400 0.069 0.000 0.806 57 E CB -0.589 29.162 29.700 0.084 0.000 0.750 57 E HN 0.319 nan 8.360 nan 0.000 0.458 58 Y N 1.452 121.672 120.300 -0.133 0.000 2.133 58 Y HA -0.224 4.324 4.550 -0.003 0.000 0.287 58 Y C 2.339 178.149 175.900 -0.151 0.000 1.134 58 Y CA 1.566 59.551 58.100 -0.192 0.000 1.133 58 Y CB -0.286 38.024 38.460 -0.250 0.000 0.987 58 Y HN -0.045 nan 8.280 nan 0.000 0.502 59 V N -2.145 117.706 119.914 -0.105 0.000 2.490 59 V HA -0.201 3.917 4.120 -0.002 0.000 0.250 59 V C 2.274 178.287 176.094 -0.135 0.000 1.061 59 V CA 2.128 64.337 62.300 -0.152 0.000 1.064 59 V CB -1.338 30.371 31.823 -0.190 0.000 0.670 59 V HN 0.448 nan 8.190 nan 0.000 0.461 60 S N 0.261 115.900 115.700 -0.101 0.000 2.357 60 S HA -0.085 4.384 4.470 -0.002 0.000 0.221 60 S C 1.929 176.473 174.600 -0.094 0.000 1.031 60 S CA 1.658 59.819 58.200 -0.066 0.000 0.982 60 S CB -0.445 62.740 63.200 -0.025 0.000 0.853 60 S HN 0.663 nan 8.310 nan 0.000 0.458 61 I N 1.123 121.612 120.570 -0.135 0.000 2.315 61 I HA -0.140 4.029 4.170 -0.002 0.000 0.248 61 I C 2.257 178.271 176.117 -0.173 0.000 1.117 61 I CA 1.277 62.493 61.300 -0.140 0.000 1.404 61 I CB -0.159 37.753 38.000 -0.147 0.000 1.071 61 I HN 0.302 nan 8.210 nan 0.000 0.419 62 Q N 0.250 119.877 119.800 -0.288 0.000 2.187 62 Q HA -0.176 4.163 4.340 -0.002 0.000 0.199 62 Q C 2.192 178.118 176.000 -0.124 0.000 0.957 62 Q CA 1.029 56.669 55.803 -0.271 0.000 0.857 62 Q CB -0.498 27.933 28.738 -0.513 0.000 0.929 62 Q HN 0.548 nan 8.270 nan 0.000 0.453 63 R N 1.309 121.747 120.500 -0.104 0.000 2.083 63 R HA -0.181 4.157 4.340 -0.002 0.000 0.237 63 R C 1.984 178.274 176.300 -0.015 0.000 1.137 63 R CA 1.730 57.806 56.100 -0.040 0.000 0.951 63 R CB -0.106 30.174 30.300 -0.033 0.000 0.851 63 R HN 0.276 nan 8.270 nan 0.000 0.434 64 E N 0.419 120.601 120.200 -0.030 0.000 2.085 64 E HA -0.218 4.130 4.350 -0.002 0.000 0.194 64 E C 1.854 178.455 176.600 0.002 0.000 0.994 64 E CA 1.463 57.856 56.400 -0.012 0.000 0.801 64 E CB 0.116 29.802 29.700 -0.023 0.000 0.743 64 E HN 0.351 nan 8.360 nan 0.000 0.453 65 K N 0.318 120.708 120.400 -0.016 0.000 2.009 65 K HA -0.171 4.148 4.320 -0.002 0.000 0.210 65 K C 1.948 178.572 176.600 0.040 0.000 1.049 65 K CA 1.631 57.917 56.287 -0.002 0.000 0.929 65 K CB -0.114 32.372 32.500 -0.024 0.000 0.714 65 K HN 0.113 nan 8.250 nan 0.000 0.440 66 D N 0.406 120.853 120.400 0.077 0.000 2.144 66 D HA -0.107 4.531 4.640 -0.002 0.000 0.199 66 D C 1.790 178.252 176.300 0.270 0.000 0.984 66 D CA 1.186 55.307 54.000 0.203 0.000 0.834 66 D CB -0.182 40.779 40.800 0.267 0.000 0.955 66 D HN 0.208 nan 8.370 nan 0.000 0.465 67 A N 0.590 123.501 122.820 0.151 0.000 1.908 67 A HA -0.073 4.246 4.320 -0.002 0.000 0.218 67 A C 2.362 180.027 177.584 0.134 0.000 1.181 67 A CA 2.207 54.322 52.037 0.130 0.000 0.627 67 A CB -1.097 17.940 19.000 0.062 0.000 0.818 67 A HN 0.315 nan 8.150 nan 0.000 0.445 68 G N -0.624 108.233 108.800 0.094 0.000 2.421 68 G HA2 0.009 3.968 3.960 -0.002 0.000 0.216 68 G HA3 0.009 3.968 3.960 -0.002 0.000 0.216 68 G C 1.777 176.735 174.900 0.097 0.000 1.171 68 G CA 1.496 46.642 45.100 0.077 0.000 0.775 68 G HN 0.820 nan 8.290 nan 0.000 0.543 69 A N -0.033 122.832 122.820 0.075 0.000 1.902 69 A HA 0.032 4.351 4.320 -0.002 0.000 0.217 69 A C 2.248 179.923 177.584 0.152 0.000 1.181 69 A CA 1.561 53.626 52.037 0.047 0.000 0.623 69 A CB -0.566 18.356 19.000 -0.130 0.000 0.818 69 A HN 0.436 nan 8.150 nan 0.000 0.443 70 Y N 0.885 121.309 120.300 0.206 0.000 2.337 70 Y HA -0.114 4.434 4.550 -0.002 0.000 0.293 70 Y C 3.071 179.022 175.900 0.084 0.000 1.123 70 Y CA 1.220 59.400 58.100 0.133 0.000 1.201 70 Y CB -0.309 38.155 38.460 0.007 0.000 1.011 70 Y HN 0.470 nan 8.280 nan 0.000 0.545 71 S N -0.689 115.143 115.700 0.221 0.000 2.368 71 S HA -0.166 4.302 4.470 -0.002 0.000 0.225 71 S C 2.031 176.706 174.600 0.124 0.000 1.030 71 S CA 1.434 59.717 58.200 0.138 0.000 0.999 71 S CB -1.175 62.085 63.200 0.100 0.000 0.844 71 S HN 0.185 nan 8.310 nan 0.000 0.459 72 V N 2.681 122.677 119.914 0.138 0.000 2.343 72 V HA -0.161 3.958 4.120 -0.002 0.000 0.247 72 V C 2.792 178.980 176.094 0.156 0.000 1.051 72 V CA 2.161 64.543 62.300 0.138 0.000 1.036 72 V CB -0.809 31.101 31.823 0.145 0.000 0.654 72 V HN 0.574 nan 8.190 nan 0.000 0.451 73 K N 0.301 120.806 120.400 0.176 0.000 2.032 73 K HA -0.221 4.097 4.320 -0.002 0.000 0.209 73 K C 2.216 178.858 176.600 0.070 0.000 1.048 73 K CA 1.741 58.090 56.287 0.103 0.000 0.927 73 K CB -0.365 32.069 32.500 -0.110 0.000 0.712 73 K HN 0.417 nan 8.250 nan 0.000 0.441 74 A N 1.054 123.927 122.820 0.088 0.000 1.883 74 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 74 A C 2.326 179.949 177.584 0.065 0.000 1.186 74 A CA 2.076 54.157 52.037 0.073 0.000 0.624 74 A CB -0.856 18.195 19.000 0.084 0.000 0.822 74 A HN 0.511 nan 8.150 nan 0.000 0.444 75 A N -1.006 121.859 122.820 0.074 0.000 2.015 75 A HA 0.159 4.478 4.320 -0.002 0.000 0.219 75 A C 1.825 179.452 177.584 0.073 0.000 1.163 75 A CA 1.220 53.296 52.037 0.065 0.000 0.646 75 A CB -0.365 18.672 19.000 0.061 0.000 0.806 75 A HN 0.456 nan 8.150 nan 0.000 0.448 76 L N -0.937 120.342 121.223 0.094 0.000 2.667 76 L HA 0.118 4.457 4.340 -0.002 0.000 0.232 76 L C 1.606 178.541 176.870 0.109 0.000 1.138 76 L CA -0.019 54.890 54.840 0.114 0.000 0.921 76 L CB -0.083 42.073 42.059 0.163 0.000 1.180 76 L HN 0.392 nan 8.230 nan 0.000 0.487 77 E N 0.471 120.718 120.200 0.079 0.000 2.219 77 E HA -0.216 4.133 4.350 -0.002 0.000 0.198 77 E C 1.528 178.174 176.600 0.078 0.000 0.998 77 E CA 0.890 57.328 56.400 0.064 0.000 0.818 77 E CB 0.151 29.868 29.700 0.029 0.000 0.741 77 E HN 0.316 nan 8.360 nan 0.000 0.477 78 R N -0.304 120.241 120.500 0.075 0.000 2.299 78 R HA 0.128 4.466 4.340 -0.002 0.000 0.197 78 R C 1.644 177.996 176.300 0.087 0.000 0.971 78 R CA 0.578 56.721 56.100 0.072 0.000 1.030 78 R CB -0.569 29.765 30.300 0.056 0.000 0.932 78 R HN 0.089 nan 8.270 nan 0.000 0.477 79 A N 1.605 124.489 122.820 0.108 0.000 2.225 79 A HA -0.072 4.247 4.320 -0.002 0.000 0.215 79 A C 0.089 177.746 177.584 0.121 0.000 1.164 79 A CA 0.190 52.297 52.037 0.117 0.000 0.710 79 A CB -0.276 18.812 19.000 0.147 0.000 0.780 79 A HN 0.048 nan 8.150 nan 0.000 0.473 80 K N -0.357 120.123 120.400 0.133 0.000 4.075 80 K HA -0.188 4.131 4.320 -0.002 0.000 0.278 80 K C 0.577 177.263 176.600 0.143 0.000 0.862 80 K CA 0.489 56.863 56.287 0.144 0.000 0.762 80 K CB -1.817 30.750 32.500 0.112 0.000 1.660 80 K HN 0.475 nan 8.250 nan 0.000 0.437 81 I N -0.271 120.407 120.570 0.179 0.000 2.252 81 I HA -0.249 3.919 4.170 -0.002 0.000 0.245 81 I C 2.268 178.440 176.117 0.092 0.000 1.102 81 I CA 1.255 62.646 61.300 0.151 0.000 1.385 81 I CB -0.769 37.371 38.000 0.233 0.000 1.064 81 I HN 0.491 nan 8.210 nan 0.000 0.414 82 Y N 2.827 123.081 120.300 -0.076 0.000 2.256 82 Y HA -0.268 4.280 4.550 -0.003 0.000 0.288 82 Y C 2.461 178.345 175.900 -0.027 0.000 1.155 82 Y CA 1.905 59.920 58.100 -0.142 0.000 1.203 82 Y CB 0.041 38.367 38.460 -0.223 0.000 0.980 82 Y HN 0.334 nan 8.280 nan 0.000 0.530 83 E N -1.273 118.954 120.200 0.045 0.000 2.190 83 E HA -0.067 4.282 4.350 -0.002 0.000 0.191 83 E C 1.056 177.638 176.600 -0.029 0.000 0.978 83 E CA 0.810 57.207 56.400 -0.004 0.000 0.839 83 E CB -0.472 29.279 29.700 0.085 0.000 0.787 83 E HN 0.539 nan 8.360 nan 0.000 0.473 84 N N 0.814 119.515 118.700 0.002 0.000 2.282 84 N HA 0.080 4.818 4.740 -0.002 0.000 0.185 84 N C 0.068 175.575 175.510 -0.005 0.000 1.099 84 N CA 0.065 53.118 53.050 0.005 0.000 0.878 84 N CB 0.718 39.221 38.487 0.027 0.000 0.993 84 N HN -0.052 nan 8.380 nan 0.000 0.481 85 S N 0.899 116.598 115.700 -0.000 0.000 2.603 85 S HA 0.023 4.492 4.470 -0.002 0.000 0.268 85 S C 0.127 174.733 174.600 0.011 0.000 1.317 85 S CA -0.512 57.707 58.200 0.031 0.000 1.012 85 S CB 1.531 64.833 63.200 0.170 0.000 0.926 85 S HN 0.162 nan 8.310 nan 0.000 0.539 86 D N 1.297 121.723 120.400 0.044 0.000 2.455 86 D HA 0.054 4.692 4.640 -0.002 0.000 0.241 86 D C -1.604 174.698 176.300 0.004 0.000 1.138 86 D CA -1.581 52.447 54.000 0.046 0.000 0.877 86 D CB 0.968 41.820 40.800 0.088 0.000 1.187 86 D HN 0.079 nan 8.370 nan 0.000 0.451 87 P HA -0.125 nan 4.420 nan 0.000 0.217 87 P C 1.242 178.420 177.300 -0.203 0.000 1.151 87 P CA 1.306 64.246 63.100 -0.267 0.000 0.849 87 P CB 0.066 31.420 31.700 -0.577 0.000 0.787 88 G N -1.373 107.368 108.800 -0.099 0.000 2.422 88 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.218 88 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.218 88 G C 1.515 176.467 174.900 0.087 0.000 1.146 88 G CA 0.291 45.399 45.100 0.013 0.000 0.769 88 G HN 0.309 nan 8.290 nan 0.000 0.547 89 W N 0.874 122.135 121.300 -0.064 0.000 2.381 89 W HA -0.099 4.560 4.660 -0.002 0.000 0.301 89 W C 1.982 178.447 176.519 -0.090 0.000 1.205 89 W CA 0.591 57.888 57.345 -0.080 0.000 1.285 89 W CB -0.039 29.364 29.460 -0.095 0.000 1.133 89 W HN 0.081 nan 8.180 nan 0.000 0.521 90 I N 1.228 121.701 120.570 -0.162 0.000 2.208 90 I HA -0.276 3.892 4.170 -0.002 0.000 0.245 90 I C 2.511 178.490 176.117 -0.230 0.000 1.097 90 I CA 1.451 62.634 61.300 -0.196 0.000 1.363 90 I CB -1.671 36.252 38.000 -0.128 0.000 1.051 90 I HN -0.112 nan 8.210 nan 0.000 0.413 91 S N 0.305 115.886 115.700 -0.198 0.000 2.382 91 S HA -0.157 4.312 4.470 -0.002 0.000 0.228 91 S C 2.035 176.507 174.600 -0.212 0.000 1.027 91 S CA 1.762 59.870 58.200 -0.154 0.000 0.991 91 S CB -0.315 62.785 63.200 -0.166 0.000 0.823 91 S HN 0.507 nan 8.310 nan 0.000 0.469 92 T N 2.786 117.172 114.554 -0.280 0.000 2.746 92 T HA 0.028 4.377 4.350 -0.002 0.000 0.267 92 T C 1.726 176.069 174.700 -0.593 0.000 1.039 92 T CA 0.952 62.810 62.100 -0.404 0.000 1.142 92 T CB -0.372 68.204 68.868 -0.486 0.000 0.866 92 T HN 0.270 nan 8.240 nan 0.000 0.444 93 L N 0.335 121.085 121.223 -0.789 0.000 2.027 93 L HA -0.098 4.240 4.340 -0.002 0.000 0.206 93 L C 2.645 179.462 176.870 -0.088 0.000 1.074 93 L CA 1.457 55.934 54.840 -0.606 0.000 0.745 93 L CB -0.464 41.335 42.059 -0.433 0.000 0.898 93 L HN 0.201 nan 8.230 nan 0.000 0.433 94 K N -0.464 119.862 120.400 -0.123 0.000 2.032 94 K HA -0.183 4.135 4.320 -0.002 0.000 0.209 94 K C 2.432 179.176 176.600 0.240 0.000 1.048 94 K CA 1.696 57.964 56.287 -0.032 0.000 0.927 94 K CB -0.335 32.064 32.500 -0.168 0.000 0.712 94 K HN 0.102 nan 8.250 nan 0.000 0.441 95 S N 0.343 115.931 115.700 -0.187 0.000 2.353 95 S HA -0.256 4.212 4.470 -0.002 0.000 0.222 95 S C 1.995 176.554 174.600 -0.069 0.000 1.035 95 S CA 1.739 59.602 58.200 -0.562 0.000 1.025 95 S CB -0.358 62.038 63.200 -1.339 0.000 0.902 95 S HN 0.450 nan 8.310 nan 0.000 0.440 96 H N -0.594 118.367 119.070 -0.182 0.000 2.265 96 H HA -0.146 4.408 4.556 -0.003 0.000 0.295 96 H C 1.843 177.245 175.328 0.124 0.000 1.084 96 H CA 2.636 58.628 56.048 -0.094 0.000 1.261 96 H CB -0.625 28.971 29.762 -0.277 0.000 1.360 96 H HN 0.525 nan 8.280 nan 0.000 0.487 97 Y N -0.184 120.299 120.300 0.305 0.000 2.242 97 Y HA -0.031 4.517 4.550 -0.002 0.000 0.291 97 Y C 2.853 178.883 175.900 0.217 0.000 1.137 97 Y CA 1.261 59.544 58.100 0.304 0.000 1.181 97 Y CB -0.815 37.901 38.460 0.426 0.000 0.989 97 Y HN 0.409 nan 8.280 nan 0.000 0.527 98 G N -0.818 108.246 108.800 0.441 0.000 2.402 98 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.216 98 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.216 98 G C 1.858 176.933 174.900 0.292 0.000 1.162 98 G CA 0.877 46.058 45.100 0.135 0.000 0.777 98 G HN 0.447 nan 8.290 nan 0.000 0.539 99 A N -0.138 122.972 122.820 0.483 0.000 2.067 99 A HA 0.290 4.608 4.320 -0.002 0.000 0.217 99 A C 2.119 179.991 177.584 0.479 0.000 1.156 99 A CA 0.898 53.235 52.037 0.500 0.000 0.683 99 A CB -0.026 19.176 19.000 0.337 0.000 0.808 99 A HN 0.301 nan 8.150 nan 0.000 0.455 100 I N -1.529 119.176 120.570 0.225 0.000 3.300 100 I HA 0.118 4.287 4.170 -0.002 0.000 0.279 100 I C 2.710 178.852 176.117 0.043 0.000 1.172 100 I CA 1.041 62.402 61.300 0.101 0.000 1.431 100 I CB -1.401 36.513 38.000 -0.143 0.000 1.240 100 I HN 0.260 nan 8.210 nan 0.000 0.453 101 A N 1.273 124.158 122.820 0.108 0.000 1.865 101 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 101 A C 2.366 179.920 177.584 -0.050 0.000 1.191 101 A CA 2.220 54.335 52.037 0.131 0.000 0.623 101 A CB -0.982 18.160 19.000 0.237 0.000 0.826 101 A HN 0.206 nan 8.150 nan 0.000 0.444 102 V N -0.124 119.611 119.914 -0.297 0.000 2.809 102 V HA -0.064 4.054 4.120 -0.002 0.000 0.256 102 V C 2.657 178.313 176.094 -0.728 0.000 1.080 102 V CA 1.425 63.435 62.300 -0.483 0.000 1.102 102 V CB -1.147 30.332 31.823 -0.573 0.000 0.705 102 V HN 0.630 nan 8.190 nan 0.000 0.475 103 G N -0.210 108.013 108.800 -0.961 0.000 2.402 103 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.216 103 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.216 103 G C 1.427 176.111 174.900 -0.360 0.000 1.162 103 G CA 0.478 45.203 45.100 -0.625 0.000 0.777 103 G HN 0.481 nan 8.290 nan 0.000 0.539 104 E N 0.007 120.100 120.200 -0.178 0.000 2.070 104 E HA -0.230 4.118 4.350 -0.002 0.000 0.197 104 E C 2.080 178.669 176.600 -0.017 0.000 1.004 104 E CA 1.243 57.633 56.400 -0.016 0.000 0.805 104 E CB -0.420 29.365 29.700 0.141 0.000 0.744 104 E HN 0.566 nan 8.360 nan 0.000 0.451 105 Y N 1.264 121.501 120.300 -0.104 0.000 2.181 105 Y HA -0.197 4.351 4.550 -0.003 0.000 0.288 105 Y C 2.361 178.206 175.900 -0.092 0.000 1.146 105 Y CA 1.422 59.476 58.100 -0.077 0.000 1.164 105 Y CB -0.427 37.998 38.460 -0.059 0.000 0.982 105 Y HN 0.023 nan 8.280 nan 0.000 0.515 106 A N 0.285 123.000 122.820 -0.174 0.000 1.940 106 A HA -0.146 4.172 4.320 -0.002 0.000 0.219 106 A C 2.390 179.860 177.584 -0.190 0.000 1.176 106 A CA 1.763 53.690 52.037 -0.184 0.000 0.631 106 A CB -1.427 17.514 19.000 -0.100 0.000 0.814 106 A HN 0.567 nan 8.150 nan 0.000 0.446 107 A N -0.499 122.215 122.820 -0.176 0.000 2.070 107 A HA 0.051 4.369 4.320 -0.002 0.000 0.220 107 A C 2.107 179.597 177.584 -0.158 0.000 1.159 107 A CA 1.511 53.474 52.037 -0.122 0.000 0.656 107 A CB -0.799 18.158 19.000 -0.072 0.000 0.800 107 A HN 0.393 nan 8.150 nan 0.000 0.453 108 V N -0.392 119.370 119.914 -0.252 0.000 2.324 108 V HA -0.267 3.852 4.120 -0.002 0.000 0.250 108 V C 2.707 178.680 176.094 -0.200 0.000 1.060 108 V CA 2.556 64.694 62.300 -0.269 0.000 1.042 108 V CB -1.266 30.292 31.823 -0.442 0.000 0.650 108 V HN 0.604 nan 8.190 nan 0.000 0.450 109 T N 0.151 114.585 114.554 -0.200 0.000 2.777 109 T HA -0.068 4.280 4.350 -0.002 0.000 0.266 109 T C 1.933 176.601 174.700 -0.054 0.000 1.040 109 T CA 1.425 63.455 62.100 -0.116 0.000 1.141 109 T CB -0.602 68.204 68.868 -0.104 0.000 0.868 109 T HN 0.631 nan 8.240 nan 0.000 0.444 110 G N 1.620 110.392 108.800 -0.047 0.000 2.440 110 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.218 110 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.218 110 G C 1.575 176.478 174.900 0.006 0.000 1.154 110 G CA 0.649 45.747 45.100 -0.004 0.000 0.767 110 G HN 0.382 nan 8.290 nan 0.000 0.552 111 E N 0.595 120.780 120.200 -0.026 0.000 2.072 111 E HA -0.061 4.287 4.350 -0.002 0.000 0.191 111 E C 2.811 179.393 176.600 -0.030 0.000 0.985 111 E CA 0.986 57.371 56.400 -0.025 0.000 0.801 111 E CB -0.750 28.906 29.700 -0.075 0.000 0.750 111 E HN 0.373 nan 8.360 nan 0.000 0.452 112 G N 1.286 110.057 108.800 -0.048 0.000 2.422 112 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.218 112 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.218 112 G C 1.770 176.672 174.900 0.003 0.000 1.146 112 G CA 0.809 45.882 45.100 -0.045 0.000 0.769 112 G HN 0.153 nan 8.290 nan 0.000 0.547 113 R N 0.123 120.658 120.500 0.059 0.000 2.096 113 R HA -0.021 4.317 4.340 -0.002 0.000 0.240 113 R C 2.689 179.091 176.300 0.171 0.000 1.139 113 R CA 1.848 58.053 56.100 0.176 0.000 0.952 113 R CB -0.441 29.928 30.300 0.115 0.000 0.854 113 R HN 0.419 nan 8.270 nan 0.000 0.436 114 M N -0.989 118.656 119.600 0.074 0.000 2.132 114 M HA -0.064 4.414 4.480 -0.002 0.000 0.263 114 M C 2.318 178.610 176.300 -0.014 0.000 1.065 114 M CA 1.716 57.037 55.300 0.034 0.000 1.122 114 M CB -0.353 32.263 32.600 0.026 0.000 1.365 114 M HN 0.311 nan 8.290 nan 0.000 0.411 115 A N 0.549 123.346 122.820 -0.039 0.000 1.948 115 A HA -0.238 4.080 4.320 -0.002 0.000 0.220 115 A C 2.151 179.663 177.584 -0.121 0.000 1.177 115 A CA 2.312 54.299 52.037 -0.083 0.000 0.636 115 A CB -0.566 18.375 19.000 -0.098 0.000 0.815 115 A HN 0.429 nan 8.150 nan 0.000 0.449 116 R N -1.814 118.569 120.500 -0.195 0.000 2.105 116 R HA 0.173 4.511 4.340 -0.002 0.000 0.214 116 R C 1.209 177.247 176.300 -0.437 0.000 1.091 116 R CA 1.412 57.256 56.100 -0.427 0.000 1.007 116 R CB -0.574 29.274 30.300 -0.753 0.000 0.912 116 R HN 0.398 nan 8.270 nan 0.000 0.450 117 F N -0.001 119.972 119.950 0.038 0.000 2.714 117 F HA 0.393 4.918 4.527 -0.003 0.000 0.294 117 F C 0.913 176.763 175.800 0.084 0.000 1.120 117 F CA 0.072 58.138 58.000 0.110 0.000 1.398 117 F CB -0.154 38.869 39.000 0.038 0.000 1.120 117 F HN -0.099 nan 8.300 nan 0.000 0.589 118 S N 0.978 116.711 115.700 0.055 0.000 2.549 118 S HA 0.040 4.509 4.470 -0.002 0.000 0.283 118 S C 1.259 175.571 174.600 -0.480 0.000 1.320 118 S CA -0.352 57.708 58.200 -0.233 0.000 1.058 118 S CB 0.618 63.668 63.200 -0.249 0.000 0.882 118 S HN 0.274 nan 8.310 nan 0.000 0.498 119 K N 2.656 122.476 120.400 -0.967 0.000 2.486 119 K HA 0.108 4.427 4.320 -0.002 0.000 0.194 119 K C 0.485 176.686 176.600 -0.666 0.000 1.033 119 K CA 0.315 55.860 56.287 -1.237 0.000 1.004 119 K CB 0.056 31.569 32.500 -1.645 0.000 0.798 119 K HN 0.624 nan 8.250 nan 0.000 0.495 120 A N 1.988 124.518 122.820 -0.484 0.000 2.279 120 A HA 0.273 4.591 4.320 -0.002 0.000 0.306 120 A C -2.031 175.407 177.584 -0.244 0.000 1.300 120 A CA -1.537 50.368 52.037 -0.220 0.000 0.925 120 A CB 0.582 19.365 19.000 -0.362 0.000 1.152 120 A HN -0.081 nan 8.150 nan 0.000 0.544 121 P HA -0.189 nan 4.420 nan 0.000 0.216 121 P C 1.792 179.065 177.300 -0.045 0.000 1.153 121 P CA 2.122 65.198 63.100 -0.040 0.000 0.858 121 P CB 0.242 31.961 31.700 0.031 0.000 0.789 122 G N -0.600 108.204 108.800 0.007 0.000 2.422 122 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.218 122 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.218 122 G C 1.701 176.616 174.900 0.024 0.000 1.146 122 G CA 0.850 46.038 45.100 0.147 0.000 0.769 122 G HN 0.259 nan 8.290 nan 0.000 0.547 123 N N 0.795 119.208 118.700 -0.478 0.000 2.142 123 N HA -0.049 4.690 4.740 -0.002 0.000 0.186 123 N C 2.305 177.724 175.510 -0.151 0.000 1.023 123 N CA 0.814 53.612 53.050 -0.419 0.000 0.852 123 N CB -0.319 37.701 38.487 -0.778 0.000 0.998 123 N HN 0.294 nan 8.380 nan 0.000 0.424 124 R N -0.175 120.231 120.500 -0.157 0.000 2.096 124 R HA -0.007 4.332 4.340 -0.002 0.000 0.235 124 R C 1.352 177.608 176.300 -0.073 0.000 1.127 124 R CA 1.220 57.263 56.100 -0.094 0.000 0.968 124 R CB -0.236 30.020 30.300 -0.073 0.000 0.861 124 R HN 0.313 nan 8.270 nan 0.000 0.440 125 N N 0.024 118.699 118.700 -0.043 0.000 2.207 125 N HA -0.025 4.713 4.740 -0.002 0.000 0.182 125 N C 1.687 177.196 175.510 -0.001 0.000 1.020 125 N CA 0.969 53.983 53.050 -0.059 0.000 0.858 125 N CB -0.043 38.448 38.487 0.006 0.000 0.991 125 N HN 0.051 nan 8.380 nan 0.000 0.427 126 M N 0.671 120.368 119.600 0.162 0.000 2.213 126 M HA 0.048 4.527 4.480 -0.002 0.000 0.263 126 M C 1.930 178.347 176.300 0.195 0.000 1.062 126 M CA 0.700 56.182 55.300 0.304 0.000 1.105 126 M CB -1.165 31.640 32.600 0.342 0.000 1.385 126 M HN 0.106 nan 8.290 nan 0.000 0.417 127 A N -0.444 122.423 122.820 0.078 0.000 2.015 127 A HA -0.097 4.222 4.320 -0.002 0.000 0.219 127 A C 2.285 179.836 177.584 -0.055 0.000 1.163 127 A CA 1.887 53.941 52.037 0.028 0.000 0.646 127 A CB -0.913 18.087 19.000 0.001 0.000 0.806 127 A HN 0.459 nan 8.150 nan 0.000 0.448 128 T N -0.174 114.292 114.554 -0.146 0.000 2.708 128 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 128 T C 1.467 175.969 174.700 -0.330 0.000 1.037 128 T CA 1.694 63.628 62.100 -0.277 0.000 1.146 128 T CB -0.458 68.171 68.868 -0.399 0.000 0.865 128 T HN 0.429 nan 8.240 nan 0.000 0.435 129 F N 1.631 121.497 119.950 -0.140 0.000 2.171 129 F HA 0.085 4.612 4.527 -0.001 0.000 0.300 129 F C 2.650 178.363 175.800 -0.145 0.000 1.090 129 F CA 0.583 58.418 58.000 -0.276 0.000 1.293 129 F CB -1.310 37.551 39.000 -0.233 0.000 1.013 129 F HN 0.223 nan 8.300 nan 0.000 0.486 130 G N -0.161 108.693 108.800 0.090 0.000 2.446 130 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.217 130 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.217 130 G C 1.725 176.511 174.900 -0.190 0.000 1.168 130 G CA 1.014 46.056 45.100 -0.097 0.000 0.771 130 G HN 0.255 nan 8.290 nan 0.000 0.551 131 M N -0.154 119.370 119.600 -0.127 0.000 2.106 131 M HA -0.065 4.414 4.480 -0.002 0.000 0.259 131 M C 2.707 178.948 176.300 -0.099 0.000 1.068 131 M CA 1.456 56.679 55.300 -0.128 0.000 1.100 131 M CB -0.263 32.271 32.600 -0.110 0.000 1.351 131 M HN 0.149 nan 8.290 nan 0.000 0.404 132 M N -0.428 119.137 119.600 -0.058 0.000 2.156 132 M HA -0.147 4.331 4.480 -0.002 0.000 0.264 132 M C 1.507 177.844 176.300 0.061 0.000 1.067 132 M CA 1.508 56.833 55.300 0.042 0.000 1.131 132 M CB -1.132 31.519 32.600 0.085 0.000 1.368 132 M HN 0.169 nan 8.290 nan 0.000 0.416 133 D N 0.532 120.937 120.400 0.009 0.000 2.117 133 D HA -0.143 4.495 4.640 -0.002 0.000 0.197 133 D C 1.994 177.993 176.300 -0.501 0.000 0.987 133 D CA 1.111 55.013 54.000 -0.163 0.000 0.829 133 D CB -0.109 40.617 40.800 -0.123 0.000 0.961 133 D HN 0.322 nan 8.370 nan 0.000 0.460 134 E N 0.186 120.160 120.200 -0.376 0.000 2.158 134 E HA -0.076 4.272 4.350 -0.002 0.000 0.191 134 E C 2.228 178.789 176.600 -0.065 0.000 0.982 134 E CA -0.019 56.225 56.400 -0.260 0.000 0.823 134 E CB -0.271 29.304 29.700 -0.209 0.000 0.766 134 E HN 0.226 nan 8.360 nan 0.000 0.468 135 L N 1.820 123.026 121.223 -0.029 0.000 2.012 135 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 135 L C 2.578 179.537 176.870 0.149 0.000 1.073 135 L CA 1.857 56.771 54.840 0.124 0.000 0.748 135 L CB -0.375 41.756 42.059 0.121 0.000 0.891 135 L HN -0.030 nan 8.230 nan 0.000 0.431 136 R N -1.364 119.188 120.500 0.085 0.000 2.094 136 R HA -0.226 4.112 4.340 -0.002 0.000 0.239 136 R C 2.330 178.784 176.300 0.257 0.000 1.137 136 R CA 2.288 58.477 56.100 0.150 0.000 0.943 136 R CB -0.585 29.789 30.300 0.123 0.000 0.850 136 R HN 0.633 nan 8.270 nan 0.000 0.433 137 H N -1.719 117.432 119.070 0.136 0.000 2.353 137 H HA -0.051 4.504 4.556 -0.003 0.000 0.300 137 H C 2.053 177.488 175.328 0.177 0.000 1.090 137 H CA 0.531 56.665 56.048 0.144 0.000 1.327 137 H CB -0.141 29.696 29.762 0.124 0.000 1.383 137 H HN 0.491 nan 8.280 nan 0.000 0.508 138 G N 0.639 109.622 108.800 0.306 0.000 2.446 138 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.217 138 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.217 138 G C 1.494 176.542 174.900 0.246 0.000 1.168 138 G CA 0.721 45.980 45.100 0.265 0.000 0.771 138 G HN 0.411 nan 8.290 nan 0.000 0.551 139 Q N -0.266 119.680 119.800 0.243 0.000 2.046 139 Q HA 0.057 4.396 4.340 -0.002 0.000 0.200 139 Q C 2.748 178.942 176.000 0.323 0.000 0.975 139 Q CA 0.811 56.757 55.803 0.239 0.000 0.836 139 Q CB -0.282 28.579 28.738 0.205 0.000 0.896 139 Q HN 0.424 nan 8.270 nan 0.000 0.428 140 L N 0.588 121.996 121.223 0.308 0.000 2.013 140 L HA -0.256 4.082 4.340 -0.002 0.000 0.212 140 L C 2.112 179.202 176.870 0.366 0.000 1.073 140 L CA 1.443 56.464 54.840 0.301 0.000 0.753 140 L CB -0.273 41.834 42.059 0.081 0.000 0.890 140 L HN 0.290 nan 8.230 nan 0.000 0.432 141 Q N -0.741 119.262 119.800 0.338 0.000 2.444 141 Q HA 0.021 4.360 4.340 -0.002 0.000 0.206 141 Q C 1.902 178.085 176.000 0.305 0.000 0.948 141 Q CA 0.251 56.317 55.803 0.437 0.000 0.946 141 Q CB 0.368 29.425 28.738 0.532 0.000 1.027 141 Q HN 0.557 nan 8.270 nan 0.000 0.513 142 L N -1.427 119.965 121.223 0.283 0.000 2.269 142 L HA 0.026 4.365 4.340 -0.002 0.000 0.200 142 L C 1.852 178.860 176.870 0.231 0.000 1.069 142 L CA 0.320 55.291 54.840 0.219 0.000 0.804 142 L CB -0.190 41.992 42.059 0.205 0.000 0.987 142 L HN 0.195 nan 8.230 nan 0.000 0.468 143 F N 0.325 120.393 119.950 0.198 0.000 2.126 143 F HA -0.268 4.258 4.527 -0.002 0.000 0.299 143 F C 2.143 178.032 175.800 0.149 0.000 1.096 143 F CA 1.680 59.792 58.000 0.187 0.000 1.255 143 F CB -0.112 39.084 39.000 0.326 0.000 0.997 143 F HN -0.107 nan 8.300 nan 0.000 0.479 144 F N 1.054 121.103 119.950 0.165 0.000 2.084 144 F HA -0.048 4.478 4.527 -0.002 0.000 0.296 144 F C -0.288 175.317 175.800 -0.325 0.000 1.111 144 F CA 1.172 59.174 58.000 0.003 0.000 1.224 144 F CB -2.194 36.931 39.000 0.208 0.000 0.991 144 F HN -0.028 nan 8.300 nan 0.000 0.471 145 P HA -0.180 nan 4.420 nan 0.000 0.229 145 P C 1.549 178.673 177.300 -0.294 0.000 1.160 145 P CA 1.504 64.343 63.100 -0.435 0.000 0.777 145 P CB -0.401 30.934 31.700 -0.607 0.000 0.814 146 H N 1.279 120.169 119.070 -0.299 0.000 2.390 146 H HA -0.193 4.361 4.556 -0.003 0.000 0.298 146 H C 1.835 176.933 175.328 -0.384 0.000 1.106 146 H CA 2.070 57.943 56.048 -0.291 0.000 1.297 146 H CB -0.150 29.416 29.762 -0.327 0.000 1.375 146 H HN 0.051 nan 8.280 nan 0.000 0.509 147 E N 0.136 120.023 120.200 -0.520 0.000 2.187 147 E HA -0.218 4.130 4.350 -0.002 0.000 0.199 147 E C 1.287 177.554 176.600 -0.554 0.000 1.004 147 E CA 1.629 57.670 56.400 -0.599 0.000 0.813 147 E CB -0.280 28.958 29.700 -0.771 0.000 0.736 147 E HN 0.539 nan 8.360 nan 0.000 0.468 148 Y N -1.447 118.572 120.300 -0.468 0.000 2.462 148 Y HA 0.128 4.676 4.550 -0.003 0.000 0.261 148 Y C 2.102 177.770 175.900 -0.387 0.000 1.146 148 Y CA -0.458 57.282 58.100 -0.600 0.000 1.283 148 Y CB -0.613 37.065 38.460 -1.303 0.000 1.090 148 Y HN 0.162 nan 8.280 nan 0.000 0.526 149 C N 1.085 120.276 119.300 -0.182 0.000 2.401 149 C HA -0.258 4.200 4.460 -0.002 0.000 0.276 149 C C 2.647 177.581 174.990 -0.094 0.000 1.233 149 C CA 1.890 60.853 59.018 -0.092 0.000 1.753 149 C CB -0.995 26.599 27.740 -0.243 0.000 2.029 149 C HN 0.626 nan 8.230 nan 0.000 0.478 150 K N 0.960 121.260 120.400 -0.166 0.000 2.442 150 K HA -0.131 4.187 4.320 -0.002 0.000 0.198 150 K C 1.562 178.090 176.600 -0.120 0.000 1.044 150 K CA 1.438 57.650 56.287 -0.125 0.000 0.948 150 K CB -0.192 32.229 32.500 -0.131 0.000 0.762 150 K HN 0.479 nan 8.250 nan 0.000 0.472 151 K N -0.080 120.207 120.400 -0.188 0.000 2.202 151 K HA 0.054 4.373 4.320 -0.002 0.000 0.201 151 K C -0.158 176.281 176.600 -0.267 0.000 1.051 151 K CA 0.499 56.566 56.287 -0.366 0.000 0.977 151 K CB 0.425 32.423 32.500 -0.836 0.000 0.792 151 K HN 0.104 nan 8.250 nan 0.000 0.469 152 D N -0.674 119.693 120.400 -0.055 0.000 2.871 152 D HA 0.128 4.767 4.640 -0.002 0.000 0.209 152 D C -0.119 176.328 176.300 0.245 0.000 1.292 152 D CA -0.205 53.884 54.000 0.148 0.000 0.869 152 D CB 1.157 42.138 40.800 0.301 0.000 1.663 152 D HN -0.153 nan 8.370 nan 0.000 0.557 153 R N 1.477 122.103 120.500 0.210 0.000 2.193 153 R HA -0.104 4.235 4.340 -0.002 0.000 0.229 153 R C 1.701 178.224 176.300 0.370 0.000 1.110 153 R CA 1.136 57.386 56.100 0.250 0.000 0.988 153 R CB 0.224 30.661 30.300 0.229 0.000 0.871 153 R HN 0.522 nan 8.270 nan 0.000 0.458 154 Q N -0.434 119.560 119.800 0.322 0.000 2.226 154 Q HA -0.126 4.213 4.340 -0.002 0.000 0.204 154 Q C 1.373 177.570 176.000 0.328 0.000 0.975 154 Q CA 1.140 57.143 55.803 0.334 0.000 0.866 154 Q CB -0.044 28.775 28.738 0.135 0.000 0.915 154 Q HN 0.307 nan 8.270 nan 0.000 0.440 155 F N 0.817 120.972 119.950 0.342 0.000 2.494 155 F HA -0.148 4.377 4.527 -0.003 0.000 0.298 155 F C 1.745 177.689 175.800 0.240 0.000 1.106 155 F CA 1.042 59.217 58.000 0.290 0.000 1.452 155 F CB -0.169 38.961 39.000 0.217 0.000 1.085 155 F HN 0.102 nan 8.300 nan 0.000 0.569 156 D N -1.059 119.571 120.400 0.385 0.000 2.218 156 D HA -0.216 4.423 4.640 -0.002 0.000 0.204 156 D C 1.725 178.119 176.300 0.157 0.000 0.976 156 D CA 1.062 55.200 54.000 0.230 0.000 0.853 156 D CB -0.209 40.675 40.800 0.139 0.000 0.939 156 D HN 0.269 nan 8.370 nan 0.000 0.481 157 W N 0.833 122.152 121.300 0.031 0.000 2.525 157 W HA 0.136 4.794 4.660 -0.003 0.000 0.259 157 W C 2.416 178.798 176.519 -0.229 0.000 1.253 157 W CA 0.770 57.962 57.345 -0.254 0.000 1.262 157 W CB -0.553 28.531 29.460 -0.626 0.000 1.122 157 W HN -0.006 nan 8.180 nan 0.000 0.607 158 A N -0.522 122.416 122.820 0.197 0.000 1.948 158 A HA -0.252 4.066 4.320 -0.002 0.000 0.220 158 A C 1.698 179.387 177.584 0.174 0.000 1.177 158 A CA 1.882 54.056 52.037 0.228 0.000 0.636 158 A CB -1.164 17.993 19.000 0.263 0.000 0.815 158 A HN 0.529 nan 8.150 nan 0.000 0.449 159 W N -0.505 120.800 121.300 0.009 0.000 2.580 159 W HA 0.118 4.776 4.660 -0.003 0.000 0.287 159 W C 2.303 178.813 176.519 -0.015 0.000 1.175 159 W CA 1.061 58.403 57.345 -0.006 0.000 1.409 159 W CB -0.053 29.387 29.460 -0.034 0.000 1.101 159 W HN 0.172 nan 8.180 nan 0.000 0.558 160 R N 0.507 120.816 120.500 -0.318 0.000 2.153 160 R HA -0.024 4.315 4.340 -0.002 0.000 0.218 160 R C 2.185 178.066 176.300 -0.698 0.000 1.072 160 R CA 1.123 56.757 56.100 -0.776 0.000 0.990 160 R CB -0.449 29.333 30.300 -0.863 0.000 0.889 160 R HN 0.211 nan 8.270 nan 0.000 0.452 161 A N 0.445 122.981 122.820 -0.473 0.000 1.884 161 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 161 A C 1.693 179.155 177.584 -0.203 0.000 1.197 161 A CA 1.457 53.309 52.037 -0.308 0.000 0.637 161 A CB -0.910 17.767 19.000 -0.538 0.000 0.827 161 A HN 0.441 nan 8.150 nan 0.000 0.450 162 Y N -0.394 119.692 120.300 -0.357 0.000 2.497 162 Y HA -0.100 4.448 4.550 -0.003 0.000 0.292 162 Y C 2.186 177.813 175.900 -0.455 0.000 1.137 162 Y CA 1.185 59.090 58.100 -0.325 0.000 1.285 162 Y CB -0.239 38.029 38.460 -0.320 0.000 0.991 162 Y HN 0.499 nan 8.280 nan 0.000 0.556 163 H N -1.235 117.641 119.070 -0.324 0.000 2.539 163 H HA 0.175 4.730 4.556 -0.002 0.000 0.267 163 H C 0.957 176.108 175.328 -0.296 0.000 0.982 163 H CA 0.653 56.486 56.048 -0.358 0.000 1.146 163 H CB 0.213 29.600 29.762 -0.625 0.000 1.382 163 H HN 0.240 nan 8.280 nan 0.000 0.577 164 S N 0.156 115.739 115.700 -0.194 0.000 2.718 164 S HA 0.229 4.698 4.470 -0.002 0.000 0.300 164 S C 0.639 175.189 174.600 -0.082 0.000 1.117 164 S CA -0.911 57.194 58.200 -0.158 0.000 1.002 164 S CB 1.781 64.901 63.200 -0.133 0.000 1.092 164 S HN 0.072 nan 8.310 nan 0.000 0.542 165 N N 1.125 119.768 118.700 -0.095 0.000 2.320 165 N HA 0.167 4.905 4.740 -0.002 0.000 0.237 165 N C -0.304 175.290 175.510 0.140 0.000 1.129 165 N CA -0.117 52.917 53.050 -0.027 0.000 0.854 165 N CB 0.145 38.446 38.487 -0.310 0.000 1.083 165 N HN 0.693 nan 8.380 nan 0.000 0.504 166 E N 1.090 121.389 120.200 0.164 0.000 2.392 166 E HA -0.074 4.274 4.350 -0.002 0.000 0.264 166 E C 1.128 177.830 176.600 0.171 0.000 1.024 166 E CA -0.424 56.109 56.400 0.221 0.000 0.903 166 E CB 0.660 30.496 29.700 0.227 0.000 0.963 166 E HN 0.353 nan 8.360 nan 0.000 0.432 167 W N 4.288 125.695 121.300 0.179 0.000 2.363 167 W HA -0.135 4.523 4.660 -0.003 0.000 0.296 167 W C 1.105 177.686 176.519 0.103 0.000 1.212 167 W CA 1.053 58.463 57.345 0.108 0.000 1.260 167 W CB -0.871 28.602 29.460 0.022 0.000 1.131 167 W HN 0.501 nan 8.180 nan 0.000 0.530 168 A N 1.660 123.852 122.820 -1.046 0.000 1.968 168 A HA 0.133 4.452 4.320 -0.002 0.000 0.217 168 A C 2.344 179.841 177.584 -0.144 0.000 1.169 168 A CA 2.382 53.899 52.037 -0.866 0.000 0.638 168 A CB -1.013 17.367 19.000 -1.033 0.000 0.812 168 A HN 0.349 nan 8.150 nan 0.000 0.446 169 A N 0.090 122.932 122.820 0.037 0.000 1.929 169 A HA -0.002 4.317 4.320 -0.002 0.000 0.216 169 A C 2.061 179.606 177.584 -0.066 0.000 1.176 169 A CA 1.286 53.320 52.037 -0.005 0.000 0.628 169 A CB -0.539 18.468 19.000 0.012 0.000 0.816 169 A HN 0.480 nan 8.150 nan 0.000 0.444 170 I N -0.107 120.491 120.570 0.047 0.000 2.163 170 I HA -0.311 3.857 4.170 -0.002 0.000 0.243 170 I C 3.016 179.207 176.117 0.124 0.000 1.085 170 I CA 1.100 62.474 61.300 0.124 0.000 1.347 170 I CB -0.478 37.654 38.000 0.219 0.000 1.044 170 I HN 0.366 nan 8.210 nan 0.000 0.408 171 A N 0.983 123.864 122.820 0.101 0.000 1.873 171 A HA -0.259 4.059 4.320 -0.002 0.000 0.218 171 A C 2.575 180.188 177.584 0.048 0.000 1.193 171 A CA 2.345 54.426 52.037 0.073 0.000 0.629 171 A CB -1.073 17.956 19.000 0.049 0.000 0.826 171 A HN 0.454 nan 8.150 nan 0.000 0.447 172 A N -0.499 122.325 122.820 0.007 0.000 1.883 172 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 172 A C 2.148 179.783 177.584 0.085 0.000 1.186 172 A CA 1.973 54.029 52.037 0.031 0.000 0.624 172 A CB -0.481 18.582 19.000 0.105 0.000 0.822 172 A HN 0.566 nan 8.150 nan 0.000 0.444 173 K N -1.594 118.810 120.400 0.007 0.000 2.097 173 K HA -0.140 4.179 4.320 -0.002 0.000 0.205 173 K C 2.150 178.829 176.600 0.130 0.000 1.050 173 K CA 1.159 57.493 56.287 0.080 0.000 0.938 173 K CB -0.335 32.162 32.500 -0.004 0.000 0.718 173 K HN 0.680 nan 8.250 nan 0.000 0.442 174 H N 0.199 119.292 119.070 0.037 0.000 2.353 174 H HA -0.149 4.405 4.556 -0.003 0.000 0.300 174 H C 2.005 177.360 175.328 0.045 0.000 1.090 174 H CA 1.591 57.652 56.048 0.022 0.000 1.327 174 H CB -0.084 29.668 29.762 -0.016 0.000 1.383 174 H HN 0.107 nan 8.280 nan 0.000 0.508 175 F N 1.046 120.987 119.950 -0.015 0.000 2.046 175 F HA -0.235 4.291 4.527 -0.003 0.000 0.297 175 F C 2.081 177.738 175.800 -0.238 0.000 1.123 175 F CA 1.586 59.456 58.000 -0.216 0.000 1.199 175 F CB -1.084 37.619 39.000 -0.495 0.000 0.972 175 F HN 0.020 nan 8.300 nan 0.000 0.474 176 F N 0.964 120.748 119.950 -0.277 0.000 2.234 176 F HA -0.123 4.402 4.527 -0.003 0.000 0.299 176 F C 2.321 177.983 175.800 -0.230 0.000 1.087 176 F CA 1.424 59.206 58.000 -0.363 0.000 1.340 176 F CB -1.154 37.813 39.000 -0.055 0.000 1.031 176 F HN 0.014 nan 8.300 nan 0.000 0.500 177 D N -0.350 120.067 120.400 0.028 0.000 2.224 177 D HA -0.143 4.496 4.640 -0.002 0.000 0.205 177 D C 1.896 178.134 176.300 -0.104 0.000 0.965 177 D CA 1.043 55.031 54.000 -0.020 0.000 0.852 177 D CB -0.343 40.454 40.800 -0.006 0.000 0.947 177 D HN 0.223 nan 8.370 nan 0.000 0.494 178 D N 0.390 120.692 120.400 -0.163 0.000 2.123 178 D HA -0.076 4.562 4.640 -0.002 0.000 0.200 178 D C 2.086 178.306 176.300 -0.134 0.000 0.976 178 D CA 0.628 54.543 54.000 -0.141 0.000 0.831 178 D CB 0.106 40.880 40.800 -0.044 0.000 0.974 178 D HN 0.385 nan 8.370 nan 0.000 0.469 179 I N -2.723 117.702 120.570 -0.242 0.000 3.228 179 I HA 0.179 4.347 4.170 -0.002 0.000 0.279 179 I C 1.781 177.848 176.117 -0.083 0.000 1.221 179 I CA 0.301 61.490 61.300 -0.184 0.000 1.458 179 I CB 0.115 37.913 38.000 -0.336 0.000 1.105 179 I HN -0.090 nan 8.210 nan 0.000 0.445 180 I N 1.216 121.741 120.570 -0.074 0.000 3.132 180 I HA -0.008 4.161 4.170 -0.002 0.000 0.255 180 I C 2.271 178.380 176.117 -0.013 0.000 1.118 180 I CA 1.284 62.580 61.300 -0.007 0.000 1.463 180 I CB -0.250 37.760 38.000 0.017 0.000 1.356 180 I HN 0.269 nan 8.210 nan 0.000 0.463 181 T N -2.229 112.313 114.554 -0.021 0.000 3.044 181 T HA 0.161 4.509 4.350 -0.002 0.000 0.250 181 T C 1.474 176.151 174.700 -0.038 0.000 1.081 181 T CA 0.581 62.668 62.100 -0.022 0.000 1.040 181 T CB 0.190 69.053 68.868 -0.009 0.000 0.962 181 T HN 0.325 nan 8.240 nan 0.000 0.506 182 G N 0.649 109.413 108.800 -0.059 0.000 3.393 182 G HA2 0.457 4.416 3.960 -0.002 0.000 0.255 182 G HA3 0.457 4.416 3.960 -0.002 0.000 0.255 182 G C 0.300 175.139 174.900 -0.100 0.000 1.097 182 G CA -0.689 44.361 45.100 -0.084 0.000 0.780 182 G HN 0.373 nan 8.290 nan 0.000 0.540 183 R N -0.002 120.449 120.500 -0.081 0.000 2.855 183 R HA 0.372 4.710 4.340 -0.002 0.000 0.266 183 R C -1.070 175.181 176.300 -0.081 0.000 1.034 183 R CA -0.868 55.181 56.100 -0.086 0.000 0.944 183 R CB 1.149 31.411 30.300 -0.064 0.000 1.219 183 R HN 0.266 nan 8.270 nan 0.000 0.474 184 D N 0.162 120.504 120.400 -0.097 0.000 2.362 184 D HA 0.080 4.718 4.640 -0.002 0.000 0.238 184 D C 0.930 177.207 176.300 -0.039 0.000 1.212 184 D CA -0.020 53.917 54.000 -0.104 0.000 0.902 184 D CB 0.600 41.324 40.800 -0.126 0.000 1.180 184 D HN 0.513 nan 8.370 nan 0.000 0.445 185 A N 0.811 123.620 122.820 -0.018 0.000 1.883 185 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 185 A C 2.109 179.707 177.584 0.022 0.000 1.186 185 A CA 1.370 53.423 52.037 0.028 0.000 0.624 185 A CB -0.855 18.178 19.000 0.056 0.000 0.822 185 A HN 0.589 nan 8.150 nan 0.000 0.444 186 I N 0.150 120.719 120.570 -0.001 0.000 2.315 186 I HA -0.158 4.011 4.170 -0.002 0.000 0.248 186 I C 2.657 178.825 176.117 0.085 0.000 1.117 186 I CA 1.595 62.926 61.300 0.051 0.000 1.404 186 I CB -0.528 37.513 38.000 0.068 0.000 1.071 186 I HN 0.208 nan 8.210 nan 0.000 0.419 187 S N -0.123 115.610 115.700 0.054 0.000 2.370 187 S HA -0.156 4.312 4.470 -0.002 0.000 0.226 187 S C 2.226 176.885 174.600 0.099 0.000 1.033 187 S CA 1.459 59.701 58.200 0.070 0.000 1.011 187 S CB -0.454 62.762 63.200 0.025 0.000 0.852 187 S HN 0.271 nan 8.310 nan 0.000 0.457 188 V N 2.288 122.250 119.914 0.080 0.000 2.255 188 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 188 V C 2.708 178.901 176.094 0.164 0.000 1.051 188 V CA 1.851 64.215 62.300 0.106 0.000 1.018 188 V CB -1.425 30.446 31.823 0.079 0.000 0.641 188 V HN 0.556 nan 8.190 nan 0.000 0.445 189 A N -0.137 122.779 122.820 0.161 0.000 1.903 189 A HA -0.249 4.069 4.320 -0.002 0.000 0.219 189 A C 2.196 179.938 177.584 0.264 0.000 1.191 189 A CA 2.486 54.650 52.037 0.212 0.000 0.638 189 A CB -0.634 18.487 19.000 0.202 0.000 0.823 189 A HN 0.538 nan 8.150 nan 0.000 0.451 190 I N -1.320 119.390 120.570 0.234 0.000 2.233 190 I HA -0.229 3.939 4.170 -0.002 0.000 0.243 190 I C 2.761 179.102 176.117 0.372 0.000 1.093 190 I CA 1.433 62.897 61.300 0.275 0.000 1.380 190 I CB -0.236 37.878 38.000 0.190 0.000 1.067 190 I HN 0.340 nan 8.210 nan 0.000 0.413 191 M N -0.547 119.232 119.600 0.298 0.000 2.248 191 M HA -0.092 4.386 4.480 -0.002 0.000 0.265 191 M C 2.206 178.723 176.300 0.360 0.000 1.079 191 M CA 1.379 56.867 55.300 0.314 0.000 1.150 191 M CB -0.152 32.571 32.600 0.204 0.000 1.366 191 M HN 0.217 nan 8.290 nan 0.000 0.433 192 L N 0.187 121.596 121.223 0.310 0.000 2.062 192 L HA -0.049 4.289 4.340 -0.002 0.000 0.202 192 L C 2.661 179.783 176.870 0.420 0.000 1.079 192 L CA 2.291 57.351 54.840 0.366 0.000 0.755 192 L CB -1.000 41.216 42.059 0.261 0.000 0.913 192 L HN 0.387 nan 8.230 nan 0.000 0.445 193 T N -2.788 111.982 114.554 0.360 0.000 2.812 193 T HA -0.165 4.184 4.350 -0.002 0.000 0.264 193 T C 1.845 176.748 174.700 0.339 0.000 1.042 193 T CA 1.435 63.738 62.100 0.337 0.000 1.140 193 T CB -0.904 68.153 68.868 0.315 0.000 0.870 193 T HN 0.296 nan 8.240 nan 0.000 0.445 194 F N 1.971 122.074 119.950 0.255 0.000 2.123 194 F HA 0.200 4.725 4.527 -0.003 0.000 0.289 194 F C 2.565 178.564 175.800 0.332 0.000 1.099 194 F CA 1.276 59.423 58.000 0.244 0.000 1.234 194 F CB -0.352 38.784 39.000 0.226 0.000 1.034 194 F HN 0.126 nan 8.300 nan 0.000 0.479 195 S N 0.082 116.077 115.700 0.492 0.000 2.371 195 S HA -0.102 4.367 4.470 -0.002 0.000 0.224 195 S C 1.700 176.690 174.600 0.650 0.000 1.029 195 S CA 1.279 59.810 58.200 0.553 0.000 0.978 195 S CB -0.616 62.954 63.200 0.616 0.000 0.833 195 S HN 0.457 nan 8.310 nan 0.000 0.466 196 F N 1.950 122.166 119.950 0.443 0.000 2.243 196 F HA 0.214 4.740 4.527 -0.001 0.000 0.287 196 F C 2.113 178.133 175.800 0.367 0.000 1.067 196 F CA 0.784 59.079 58.000 0.492 0.000 1.304 196 F CB -0.348 38.952 39.000 0.500 0.000 1.087 196 F HN 0.095 nan 8.300 nan 0.000 0.513 197 E N -0.468 119.825 120.200 0.155 0.000 2.016 197 E HA -0.126 4.222 4.350 -0.002 0.000 0.190 197 E C 2.024 178.568 176.600 -0.093 0.000 0.985 197 E CA 1.807 58.186 56.400 -0.034 0.000 0.802 197 E CB -0.540 29.222 29.700 0.103 0.000 0.762 197 E HN 0.263 nan 8.360 nan 0.000 0.448 198 T N 0.371 114.888 114.554 -0.062 0.000 2.788 198 T HA -0.113 4.235 4.350 -0.002 0.000 0.268 198 T C 1.868 176.358 174.700 -0.350 0.000 1.044 198 T CA 1.264 63.257 62.100 -0.179 0.000 1.139 198 T CB -0.406 68.359 68.868 -0.171 0.000 0.867 198 T HN 0.353 nan 8.240 nan 0.000 0.454 199 G N -0.996 107.574 108.800 -0.384 0.000 2.494 199 G HA2 0.120 4.079 3.960 -0.002 0.000 0.216 199 G HA3 0.120 4.079 3.960 -0.002 0.000 0.216 199 G C 0.969 175.401 174.900 -0.780 0.000 1.140 199 G CA 0.175 44.775 45.100 -0.834 0.000 0.801 199 G HN 0.485 nan 8.290 nan 0.000 0.536 200 F N -0.382 119.373 119.950 -0.325 0.000 2.421 200 F HA 0.125 4.652 4.527 -0.001 0.000 0.270 200 F C 2.898 178.567 175.800 -0.217 0.000 0.894 200 F CA 0.884 58.687 58.000 -0.327 0.000 1.128 200 F CB -0.134 38.614 39.000 -0.419 0.000 1.011 200 F HN 0.071 nan 8.300 nan 0.000 0.788 201 T N -1.664 112.808 114.554 -0.138 0.000 2.896 201 T HA -0.113 4.235 4.350 -0.002 0.000 0.263 201 T C 1.690 176.395 174.700 0.008 0.000 1.050 201 T CA 1.700 63.758 62.100 -0.071 0.000 1.140 201 T CB -0.763 67.897 68.868 -0.348 0.000 0.877 201 T HN 0.180 nan 8.240 nan 0.000 0.457 202 N N 0.893 119.540 118.700 -0.088 0.000 2.037 202 N HA -0.149 4.589 4.740 -0.002 0.000 0.196 202 N C 1.968 177.503 175.510 0.042 0.000 1.034 202 N CA 2.000 55.014 53.050 -0.059 0.000 0.861 202 N CB -0.318 38.105 38.487 -0.106 0.000 1.039 202 N HN 0.244 nan 8.380 nan 0.000 0.427 203 M N 0.308 119.941 119.600 0.054 0.000 2.349 203 M HA -0.038 4.440 4.480 -0.002 0.000 0.266 203 M C 2.084 178.604 176.300 0.367 0.000 1.076 203 M CA 1.019 56.380 55.300 0.102 0.000 1.126 203 M CB -1.182 31.425 32.600 0.013 0.000 1.392 203 M HN 0.470 nan 8.290 nan 0.000 0.440 204 Q N -0.112 119.997 119.800 0.515 0.000 2.046 204 Q HA -0.173 4.166 4.340 -0.002 0.000 0.200 204 Q C 1.867 178.116 176.000 0.415 0.000 0.975 204 Q CA 1.591 57.757 55.803 0.605 0.000 0.836 204 Q CB -0.090 29.085 28.738 0.728 0.000 0.896 204 Q HN 0.312 nan 8.270 nan 0.000 0.428 205 F N 0.897 120.927 119.950 0.134 0.000 2.186 205 F HA -0.130 4.395 4.527 -0.003 0.000 0.299 205 F C 2.142 177.936 175.800 -0.011 0.000 1.090 205 F CA 0.833 58.856 58.000 0.038 0.000 1.307 205 F CB -0.427 38.570 39.000 -0.004 0.000 1.019 205 F HN 0.089 nan 8.300 nan 0.000 0.489 206 L N -0.661 120.652 121.223 0.150 0.000 1.989 206 L HA -0.221 4.118 4.340 -0.002 0.000 0.211 206 L C 2.733 179.595 176.870 -0.013 0.000 1.071 206 L CA 1.687 56.531 54.840 0.007 0.000 0.749 206 L CB -1.415 40.594 42.059 -0.083 0.000 0.890 206 L HN 0.268 nan 8.230 nan 0.000 0.431 207 G N -0.243 108.596 108.800 0.065 0.000 2.418 207 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.217 207 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.217 207 G C 1.545 176.471 174.900 0.043 0.000 1.158 207 G CA 0.793 45.949 45.100 0.094 0.000 0.771 207 G HN 0.235 nan 8.290 nan 0.000 0.545 208 L N 1.345 122.576 121.223 0.014 0.000 2.046 208 L HA 0.169 4.508 4.340 -0.002 0.000 0.208 208 L C 3.094 179.965 176.870 0.002 0.000 1.077 208 L CA 2.086 56.921 54.840 -0.008 0.000 0.747 208 L CB -0.729 41.238 42.059 -0.154 0.000 0.896 208 L HN 0.238 nan 8.230 nan 0.000 0.432 209 A N -0.399 122.369 122.820 -0.086 0.000 1.908 209 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 209 A C 2.459 180.014 177.584 -0.048 0.000 1.181 209 A CA 2.093 54.076 52.037 -0.090 0.000 0.627 209 A CB -1.249 17.690 19.000 -0.102 0.000 0.818 209 A HN 0.583 nan 8.150 nan 0.000 0.445 210 A N -0.314 122.482 122.820 -0.040 0.000 1.902 210 A HA -0.174 4.144 4.320 -0.002 0.000 0.217 210 A C 1.804 179.351 177.584 -0.061 0.000 1.181 210 A CA 1.895 53.908 52.037 -0.039 0.000 0.623 210 A CB -0.584 18.397 19.000 -0.031 0.000 0.818 210 A HN 0.455 nan 8.150 nan 0.000 0.443 211 D N 0.046 120.422 120.400 -0.040 0.000 2.144 211 D HA -0.049 4.590 4.640 -0.002 0.000 0.199 211 D C 2.238 178.355 176.300 -0.304 0.000 0.984 211 D CA 1.448 55.398 54.000 -0.082 0.000 0.834 211 D CB -0.390 40.441 40.800 0.053 0.000 0.955 211 D HN 0.411 nan 8.370 nan 0.000 0.465 212 A N 0.982 123.657 122.820 -0.241 0.000 1.902 212 A HA -0.084 4.235 4.320 -0.002 0.000 0.217 212 A C 2.314 179.567 177.584 -0.551 0.000 1.181 212 A CA 2.270 54.015 52.037 -0.486 0.000 0.623 212 A CB -0.698 18.396 19.000 0.156 0.000 0.818 212 A HN 0.240 nan 8.150 nan 0.000 0.443 213 A N -0.449 122.171 122.820 -0.333 0.000 1.902 213 A HA -0.145 4.173 4.320 -0.002 0.000 0.217 213 A C 1.977 179.322 177.584 -0.399 0.000 1.181 213 A CA 2.116 53.935 52.037 -0.363 0.000 0.623 213 A CB -0.495 18.478 19.000 -0.044 0.000 0.818 213 A HN 0.505 nan 8.150 nan 0.000 0.443 214 E N 0.266 120.292 120.200 -0.289 0.000 2.110 214 E HA -0.056 4.293 4.350 -0.002 0.000 0.193 214 E C 1.842 178.240 176.600 -0.336 0.000 0.988 214 E CA 1.390 57.650 56.400 -0.233 0.000 0.804 214 E CB -0.424 29.179 29.700 -0.161 0.000 0.745 214 E HN 0.485 nan 8.360 nan 0.000 0.458 215 A N -0.811 121.678 122.820 -0.551 0.000 2.209 215 A HA 0.250 4.569 4.320 -0.002 0.000 0.212 215 A C 1.786 179.001 177.584 -0.615 0.000 1.158 215 A CA 1.155 52.784 52.037 -0.679 0.000 0.742 215 A CB -0.660 17.545 19.000 -1.325 0.000 0.790 215 A HN 0.491 nan 8.150 nan 0.000 0.472 216 G N -0.976 107.448 108.800 -0.628 0.000 2.157 216 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.239 216 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.239 216 G C -0.079 174.426 174.900 -0.658 0.000 0.982 216 G CA 0.308 45.057 45.100 -0.584 0.000 0.650 216 G HN 0.546 nan 8.290 nan 0.000 0.527 217 D N -0.104 119.884 120.400 -0.687 0.000 2.493 217 D HA 0.507 5.145 4.640 -0.002 0.000 0.235 217 D C 1.099 177.280 176.300 -0.197 0.000 1.117 217 D CA -0.871 52.967 54.000 -0.271 0.000 0.930 217 D CB -0.026 40.766 40.800 -0.013 0.000 1.010 217 D HN 0.243 nan 8.370 nan 0.000 0.514 218 Y N 0.842 121.200 120.300 0.097 0.000 2.395 218 Y HA -0.083 4.465 4.550 -0.003 0.000 0.293 218 Y C 2.475 178.467 175.900 0.153 0.000 1.123 218 Y CA 0.677 58.831 58.100 0.090 0.000 1.227 218 Y CB -0.258 38.236 38.460 0.057 0.000 1.012 218 Y HN 0.247 nan 8.280 nan 0.000 0.552 219 T N 0.388 115.150 114.554 0.347 0.000 2.652 219 T HA -0.232 4.116 4.350 -0.002 0.000 0.267 219 T C 1.650 176.594 174.700 0.407 0.000 1.039 219 T CA 1.682 64.012 62.100 0.384 0.000 1.153 219 T CB -0.674 68.443 68.868 0.416 0.000 0.863 219 T HN 0.292 nan 8.240 nan 0.000 0.428 220 F N 1.908 122.021 119.950 0.272 0.000 2.146 220 F HA 0.093 4.619 4.527 -0.002 0.000 0.298 220 F C 2.451 178.300 175.800 0.082 0.000 1.096 220 F CA 0.724 58.852 58.000 0.213 0.000 1.275 220 F CB -0.738 38.464 39.000 0.337 0.000 1.008 220 F HN 0.133 nan 8.300 nan 0.000 0.480 221 A N 0.253 123.161 122.820 0.146 0.000 1.883 221 A HA -0.297 4.022 4.320 -0.002 0.000 0.217 221 A C 2.303 179.857 177.584 -0.050 0.000 1.186 221 A CA 2.023 54.060 52.037 0.000 0.000 0.624 221 A CB -1.334 17.691 19.000 0.042 0.000 0.822 221 A HN 0.575 nan 8.150 nan 0.000 0.444 222 N N -0.333 118.386 118.700 0.031 0.000 2.120 222 N HA -0.168 4.571 4.740 -0.002 0.000 0.188 222 N C 1.827 177.284 175.510 -0.089 0.000 1.024 222 N CA 1.768 54.824 53.050 0.010 0.000 0.852 222 N CB -0.202 38.337 38.487 0.086 0.000 1.003 222 N HN 0.406 nan 8.380 nan 0.000 0.424 223 L N 1.325 122.446 121.223 -0.170 0.000 2.005 223 L HA -0.091 4.248 4.340 -0.002 0.000 0.207 223 L C 2.127 178.776 176.870 -0.368 0.000 1.072 223 L CA 1.402 56.026 54.840 -0.359 0.000 0.744 223 L CB -0.661 41.024 42.059 -0.623 0.000 0.895 223 L HN 0.101 nan 8.230 nan 0.000 0.433 224 I N -0.476 119.795 120.570 -0.498 0.000 2.226 224 I HA -0.214 3.954 4.170 -0.002 0.000 0.245 224 I C 2.564 178.582 176.117 -0.165 0.000 1.100 224 I CA 1.329 62.367 61.300 -0.437 0.000 1.374 224 I CB -1.625 35.935 38.000 -0.734 0.000 1.057 224 I HN 0.276 nan 8.210 nan 0.000 0.413 225 S N 0.527 116.138 115.700 -0.148 0.000 2.365 225 S HA -0.229 4.240 4.470 -0.002 0.000 0.225 225 S C 2.267 176.834 174.600 -0.056 0.000 1.039 225 S CA 2.023 60.179 58.200 -0.073 0.000 1.033 225 S CB -0.378 62.786 63.200 -0.059 0.000 0.887 225 S HN 0.483 nan 8.310 nan 0.000 0.447 226 S N 0.843 116.496 115.700 -0.077 0.000 2.368 226 S HA -0.020 4.449 4.470 -0.002 0.000 0.225 226 S C 1.790 176.370 174.600 -0.033 0.000 1.030 226 S CA 0.984 59.151 58.200 -0.054 0.000 0.999 226 S CB -0.432 62.726 63.200 -0.069 0.000 0.844 226 S HN 0.455 nan 8.310 nan 0.000 0.459 227 I N 1.365 121.888 120.570 -0.079 0.000 2.226 227 I HA -0.166 4.003 4.170 -0.002 0.000 0.245 227 I C 2.911 178.972 176.117 -0.092 0.000 1.100 227 I CA 1.334 62.537 61.300 -0.163 0.000 1.374 227 I CB -0.451 37.376 38.000 -0.289 0.000 1.057 227 I HN 0.402 nan 8.210 nan 0.000 0.413 228 Q N 0.919 120.719 119.800 0.000 0.000 2.135 228 Q HA -0.236 4.102 4.340 -0.002 0.000 0.204 228 Q C 2.219 178.208 176.000 -0.018 0.000 0.981 228 Q CA 2.518 58.324 55.803 0.006 0.000 0.856 228 Q CB -0.330 28.449 28.738 0.069 0.000 0.902 228 Q HN 0.634 nan 8.270 nan 0.000 0.425 229 T N -1.601 112.947 114.554 -0.011 0.000 2.929 229 T HA -0.131 4.217 4.350 -0.002 0.000 0.271 229 T C 1.123 175.827 174.700 0.007 0.000 1.085 229 T CA 1.413 63.500 62.100 -0.021 0.000 1.125 229 T CB -0.163 68.689 68.868 -0.027 0.000 0.874 229 T HN 0.161 nan 8.240 nan 0.000 0.494 230 D N 0.801 121.255 120.400 0.089 0.000 2.277 230 D HA 0.029 4.668 4.640 -0.002 0.000 0.208 230 D C 2.054 178.414 176.300 0.100 0.000 0.962 230 D CA 0.643 54.749 54.000 0.176 0.000 0.865 230 D CB -0.215 40.826 40.800 0.402 0.000 0.939 230 D HN 0.471 nan 8.370 nan 0.000 0.510 231 E N 1.059 121.252 120.200 -0.011 0.000 2.038 231 E HA -0.179 4.169 4.350 -0.002 0.000 0.195 231 E C 2.022 178.401 176.600 -0.369 0.000 1.000 231 E CA 1.805 58.067 56.400 -0.231 0.000 0.803 231 E CB -0.229 29.364 29.700 -0.178 0.000 0.750 231 E HN 0.186 nan 8.360 nan 0.000 0.448 232 S N 0.189 115.784 115.700 -0.175 0.000 2.400 232 S HA -0.259 4.210 4.470 -0.002 0.000 0.232 232 S C 2.104 176.719 174.600 0.026 0.000 1.025 232 S CA 1.298 59.444 58.200 -0.089 0.000 0.993 232 S CB -0.446 62.641 63.200 -0.189 0.000 0.808 232 S HN 0.292 nan 8.310 nan 0.000 0.478 233 R N 1.474 121.986 120.500 0.020 0.000 2.105 233 R HA -0.189 4.150 4.340 -0.002 0.000 0.239 233 R C 2.550 178.994 176.300 0.239 0.000 1.135 233 R CA 2.027 58.223 56.100 0.160 0.000 0.967 233 R CB -0.378 30.039 30.300 0.196 0.000 0.861 233 R HN 0.919 nan 8.270 nan 0.000 0.442 234 H N -3.090 116.095 119.070 0.191 0.000 2.681 234 H HA 0.279 4.834 4.556 -0.002 0.000 0.268 234 H C 1.646 177.090 175.328 0.194 0.000 0.967 234 H CA 0.447 56.611 56.048 0.193 0.000 1.233 234 H CB -0.147 29.711 29.762 0.159 0.000 1.445 234 H HN 0.213 nan 8.280 nan 0.000 0.494 235 A N 2.312 125.045 122.820 -0.145 0.000 2.070 235 A HA -0.217 4.102 4.320 -0.002 0.000 0.220 235 A C 2.470 180.149 177.584 0.157 0.000 1.159 235 A CA 1.491 53.548 52.037 0.033 0.000 0.656 235 A CB -0.638 18.317 19.000 -0.074 0.000 0.800 235 A HN 0.715 nan 8.150 nan 0.000 0.453 236 Q N -0.432 119.476 119.800 0.180 0.000 2.364 236 Q HA -0.226 4.112 4.340 -0.002 0.000 0.209 236 Q C 1.627 177.748 176.000 0.203 0.000 0.977 236 Q CA 1.542 57.463 55.803 0.197 0.000 0.885 236 Q CB -0.470 28.386 28.738 0.198 0.000 0.941 236 Q HN 0.769 nan 8.270 nan 0.000 0.464 237 Q N 0.627 120.589 119.800 0.269 0.000 2.170 237 Q HA -0.085 4.254 4.340 -0.002 0.000 0.203 237 Q C 2.160 178.368 176.000 0.346 0.000 0.976 237 Q CA 1.225 57.239 55.803 0.351 0.000 0.858 237 Q CB -0.163 28.785 28.738 0.349 0.000 0.907 237 Q HN 0.651 nan 8.270 nan 0.000 0.433 238 G N 0.525 109.514 108.800 0.315 0.000 2.408 238 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.217 238 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.217 238 G C 1.320 176.321 174.900 0.170 0.000 1.150 238 G CA 0.656 45.936 45.100 0.300 0.000 0.776 238 G HN 0.455 nan 8.290 nan 0.000 0.542 239 G N 1.884 110.788 108.800 0.174 0.000 2.586 239 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.218 239 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.218 239 G C 0.128 174.992 174.900 -0.059 0.000 1.216 239 G CA 1.400 46.519 45.100 0.031 0.000 0.786 239 G HN 0.409 nan 8.290 nan 0.000 0.583 240 P HA -0.054 nan 4.420 nan 0.000 0.216 240 P C 2.092 179.368 177.300 -0.041 0.000 1.150 240 P CA 2.040 64.972 63.100 -0.281 0.000 0.837 240 P CB -0.181 30.975 31.700 -0.907 0.000 0.786 241 A N -0.762 122.179 122.820 0.202 0.000 1.898 241 A HA -0.123 4.195 4.320 -0.002 0.000 0.216 241 A C 2.233 179.907 177.584 0.151 0.000 1.181 241 A CA 1.241 53.491 52.037 0.356 0.000 0.620 241 A CB -1.571 17.674 19.000 0.410 0.000 0.819 241 A HN 0.104 nan 8.150 nan 0.000 0.442 242 L N -0.731 120.508 121.223 0.027 0.000 2.046 242 L HA -0.258 4.081 4.340 -0.002 0.000 0.208 242 L C 2.904 179.724 176.870 -0.082 0.000 1.077 242 L CA 1.860 56.655 54.840 -0.075 0.000 0.747 242 L CB -0.509 41.402 42.059 -0.246 0.000 0.896 242 L HN 0.604 nan 8.230 nan 0.000 0.432 243 Q N 0.372 120.119 119.800 -0.088 0.000 2.096 243 Q HA -0.241 4.098 4.340 -0.002 0.000 0.204 243 Q C 2.388 178.326 176.000 -0.103 0.000 0.982 243 Q CA 1.653 57.398 55.803 -0.096 0.000 0.850 243 Q CB -0.087 28.588 28.738 -0.104 0.000 0.901 243 Q HN 0.505 nan 8.270 nan 0.000 0.422 244 L N 0.263 121.424 121.223 -0.103 0.000 2.046 244 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 244 L C 2.432 179.158 176.870 -0.239 0.000 1.077 244 L CA 0.903 55.619 54.840 -0.207 0.000 0.747 244 L CB -0.299 41.584 42.059 -0.292 0.000 0.896 244 L HN 0.354 nan 8.230 nan 0.000 0.432 245 L N -0.593 120.545 121.223 -0.141 0.000 2.012 245 L HA -0.278 4.060 4.340 -0.002 0.000 0.210 245 L C 2.471 179.290 176.870 -0.086 0.000 1.073 245 L CA 1.534 56.320 54.840 -0.090 0.000 0.748 245 L CB -0.501 41.558 42.059 -0.001 0.000 0.891 245 L HN 0.258 nan 8.230 nan 0.000 0.431 246 I N -0.186 120.336 120.570 -0.081 0.000 2.252 246 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 246 I C 2.255 178.324 176.117 -0.079 0.000 1.102 246 I CA 1.322 62.579 61.300 -0.072 0.000 1.385 246 I CB -0.233 37.723 38.000 -0.074 0.000 1.064 246 I HN 0.278 nan 8.210 nan 0.000 0.414 247 E N 0.545 120.686 120.200 -0.099 0.000 2.418 247 E HA -0.132 4.217 4.350 -0.002 0.000 0.197 247 E C 0.416 176.950 176.600 -0.110 0.000 1.026 247 E CA 0.642 56.982 56.400 -0.101 0.000 0.862 247 E CB -0.123 29.509 29.700 -0.114 0.000 0.799 247 E HN 0.506 nan 8.360 nan 0.000 0.518 248 N N -0.392 118.233 118.700 -0.126 0.000 2.458 248 N HA 0.173 4.912 4.740 -0.002 0.000 0.274 248 N C -0.151 175.313 175.510 -0.077 0.000 1.242 248 N CA 0.261 53.238 53.050 -0.121 0.000 0.904 248 N CB 1.571 39.946 38.487 -0.187 0.000 1.206 248 N HN 0.120 nan 8.380 nan 0.000 0.510 249 G N 1.053 109.817 108.800 -0.059 0.000 2.221 249 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.265 249 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.265 249 G C 0.432 175.317 174.900 -0.024 0.000 1.041 249 G CA 0.120 45.198 45.100 -0.037 0.000 0.807 249 G HN 0.218 nan 8.290 nan 0.000 0.502 250 K N -0.507 119.877 120.400 -0.027 0.000 2.676 250 K HA 0.247 4.566 4.320 -0.002 0.000 0.205 250 K C 1.731 178.328 176.600 -0.004 0.000 1.084 250 K CA -0.238 56.045 56.287 -0.007 0.000 1.057 250 K CB 0.369 32.872 32.500 0.005 0.000 0.791 250 K HN 0.497 nan 8.250 nan 0.000 0.484 251 R N 1.467 121.959 120.500 -0.014 0.000 2.096 251 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 251 R C 0.702 177.006 176.300 0.006 0.000 1.127 251 R CA 1.743 57.834 56.100 -0.015 0.000 0.968 251 R CB 0.368 30.654 30.300 -0.024 0.000 0.861 251 R HN -0.002 nan 8.270 nan 0.000 0.440 252 E N 0.562 120.770 120.200 0.014 0.000 2.072 252 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 252 E C 1.854 178.487 176.600 0.054 0.000 0.985 252 E CA 1.546 57.967 56.400 0.036 0.000 0.801 252 E CB -0.037 29.682 29.700 0.032 0.000 0.750 252 E HN 0.399 nan 8.360 nan 0.000 0.452 253 E N 0.476 120.701 120.200 0.042 0.000 2.051 253 E HA -0.129 4.219 4.350 -0.002 0.000 0.192 253 E C 1.951 178.588 176.600 0.062 0.000 0.991 253 E CA 1.292 57.722 56.400 0.049 0.000 0.799 253 E CB -0.377 29.345 29.700 0.036 0.000 0.748 253 E HN 0.288 nan 8.360 nan 0.000 0.449 254 A N 0.770 123.618 122.820 0.047 0.000 1.883 254 A HA -0.322 3.997 4.320 -0.002 0.000 0.217 254 A C 2.229 179.851 177.584 0.063 0.000 1.186 254 A CA 2.017 54.080 52.037 0.042 0.000 0.624 254 A CB -0.703 18.297 19.000 0.000 0.000 0.822 254 A HN 0.219 nan 8.150 nan 0.000 0.444 255 Q N 0.254 120.091 119.800 0.061 0.000 2.135 255 Q HA -0.207 4.132 4.340 -0.002 0.000 0.204 255 Q C 2.017 178.120 176.000 0.171 0.000 0.981 255 Q CA 2.443 58.297 55.803 0.085 0.000 0.856 255 Q CB -0.312 28.466 28.738 0.066 0.000 0.902 255 Q HN 0.736 nan 8.270 nan 0.000 0.425 256 K N -0.174 120.342 120.400 0.193 0.000 2.057 256 K HA -0.155 4.163 4.320 -0.002 0.000 0.206 256 K C 1.822 178.590 176.600 0.279 0.000 1.050 256 K CA 1.303 57.763 56.287 0.288 0.000 0.935 256 K CB -0.051 32.567 32.500 0.198 0.000 0.715 256 K HN 0.088 nan 8.250 nan 0.000 0.439 257 K N 0.493 121.010 120.400 0.196 0.000 2.057 257 K HA -0.091 4.228 4.320 -0.002 0.000 0.207 257 K C 2.087 178.846 176.600 0.265 0.000 1.049 257 K CA 1.480 57.887 56.287 0.200 0.000 0.931 257 K CB -0.097 32.494 32.500 0.151 0.000 0.714 257 K HN -0.017 nan 8.250 nan 0.000 0.440 258 V N 2.189 122.255 119.914 0.255 0.000 2.295 258 V HA -0.266 3.852 4.120 -0.002 0.000 0.246 258 V C 1.637 177.924 176.094 0.320 0.000 1.049 258 V CA 1.954 64.437 62.300 0.305 0.000 1.024 258 V CB -0.484 31.492 31.823 0.255 0.000 0.648 258 V HN 0.288 nan 8.190 nan 0.000 0.447 259 D N -0.145 120.451 120.400 0.327 0.000 2.116 259 D HA -0.218 4.421 4.640 -0.002 0.000 0.193 259 D C 2.185 178.864 176.300 0.631 0.000 0.998 259 D CA 1.773 56.037 54.000 0.441 0.000 0.836 259 D CB -0.314 40.807 40.800 0.535 0.000 0.951 259 D HN 0.383 nan 8.370 nan 0.000 0.449 260 M N 0.350 120.298 119.600 0.580 0.000 2.086 260 M HA -0.104 4.374 4.480 -0.002 0.000 0.261 260 M C 2.369 178.930 176.300 0.434 0.000 1.067 260 M CA 1.552 57.154 55.300 0.504 0.000 1.116 260 M CB -0.235 32.565 32.600 0.332 0.000 1.348 260 M HN -0.017 nan 8.290 nan 0.000 0.407 261 A N 0.549 123.608 122.820 0.399 0.000 1.902 261 A HA -0.116 4.203 4.320 -0.002 0.000 0.217 261 A C 2.114 179.961 177.584 0.439 0.000 1.181 261 A CA 1.430 53.718 52.037 0.419 0.000 0.623 261 A CB -0.897 18.349 19.000 0.410 0.000 0.818 261 A HN 0.451 nan 8.150 nan 0.000 0.443 262 I N -1.869 118.940 120.570 0.398 0.000 2.252 262 I HA -0.256 3.912 4.170 -0.002 0.000 0.245 262 I C 2.554 178.804 176.117 0.222 0.000 1.102 262 I CA 1.253 62.749 61.300 0.326 0.000 1.385 262 I CB -0.324 37.709 38.000 0.056 0.000 1.064 262 I HN 0.705 nan 8.210 nan 0.000 0.414 263 W N 2.402 123.715 121.300 0.023 0.000 2.355 263 W HA -0.188 4.470 4.660 -0.003 0.000 0.309 263 W C 2.636 179.161 176.519 0.010 0.000 1.206 263 W CA 1.384 58.640 57.345 -0.148 0.000 1.284 263 W CB -0.231 28.978 29.460 -0.419 0.000 1.145 263 W HN 0.076 nan 8.180 nan 0.000 0.502 264 R N 0.255 120.874 120.500 0.198 0.000 2.091 264 R HA -0.170 4.169 4.340 -0.002 0.000 0.238 264 R C 2.375 178.409 176.300 -0.444 0.000 1.136 264 R CA 1.711 57.852 56.100 0.067 0.000 0.959 264 R CB -1.088 29.439 30.300 0.379 0.000 0.856 264 R HN 0.179 nan 8.270 nan 0.000 0.437 265 A N 1.344 123.932 122.820 -0.386 0.000 1.902 265 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 265 A C 1.953 179.100 177.584 -0.727 0.000 1.181 265 A CA 1.192 52.729 52.037 -0.833 0.000 0.623 265 A CB -1.092 17.749 19.000 -0.266 0.000 0.818 265 A HN 0.692 nan 8.150 nan 0.000 0.443 266 W N 0.818 121.743 121.300 -0.625 0.000 2.335 266 W HA -0.241 4.417 4.660 -0.002 0.000 0.311 266 W C 2.083 178.462 176.519 -0.234 0.000 1.213 266 W CA 1.705 58.858 57.345 -0.319 0.000 1.274 266 W CB -0.233 29.015 29.460 -0.353 0.000 1.148 266 W HN 0.221 nan 8.180 nan 0.000 0.498 267 R N 0.620 120.686 120.500 -0.723 0.000 2.083 267 R HA -0.198 4.140 4.340 -0.002 0.000 0.237 267 R C 2.199 178.266 176.300 -0.389 0.000 1.137 267 R CA 1.478 57.199 56.100 -0.631 0.000 0.951 267 R CB -1.577 28.519 30.300 -0.340 0.000 0.851 267 R HN 0.342 nan 8.270 nan 0.000 0.434 268 L N 0.040 120.997 121.223 -0.442 0.000 2.056 268 L HA -0.075 4.264 4.340 -0.002 0.000 0.207 268 L C 2.171 178.928 176.870 -0.189 0.000 1.078 268 L CA 1.369 55.994 54.840 -0.357 0.000 0.749 268 L CB -0.636 41.068 42.059 -0.593 0.000 0.901 268 L HN -0.006 nan 8.230 nan 0.000 0.433 269 F N 0.248 120.004 119.950 -0.323 0.000 2.126 269 F HA -0.233 4.293 4.527 -0.002 0.000 0.299 269 F C 2.340 178.064 175.800 -0.126 0.000 1.096 269 F CA 1.439 59.381 58.000 -0.096 0.000 1.255 269 F CB -0.594 38.438 39.000 0.054 0.000 0.997 269 F HN 0.164 nan 8.300 nan 0.000 0.479 270 A N -1.094 121.568 122.820 -0.263 0.000 2.019 270 A HA -0.119 4.200 4.320 -0.002 0.000 0.219 270 A C 2.305 179.795 177.584 -0.157 0.000 1.164 270 A CA 1.694 53.494 52.037 -0.395 0.000 0.644 270 A CB -1.188 17.295 19.000 -0.861 0.000 0.805 270 A HN 0.323 nan 8.150 nan 0.000 0.449 271 V N -0.820 119.052 119.914 -0.070 0.000 2.825 271 V HA 0.050 4.168 4.120 -0.002 0.000 0.246 271 V C 2.086 178.083 176.094 -0.162 0.000 1.068 271 V CA 1.285 63.551 62.300 -0.056 0.000 1.088 271 V CB -0.087 31.596 31.823 -0.233 0.000 0.733 271 V HN 0.552 nan 8.190 nan 0.000 0.468 272 L N -0.868 120.205 121.223 -0.252 0.000 2.253 272 L HA 0.042 4.381 4.340 -0.002 0.000 0.205 272 L C 2.297 178.903 176.870 -0.439 0.000 1.078 272 L CA 1.576 56.232 54.840 -0.306 0.000 0.805 272 L CB -0.362 41.581 42.059 -0.193 0.000 0.963 272 L HN 0.279 nan 8.230 nan 0.000 0.459 273 T N -1.127 113.072 114.554 -0.592 0.000 3.038 273 T HA 0.092 4.440 4.350 -0.002 0.000 0.244 273 T C 1.790 175.910 174.700 -0.966 0.000 1.016 273 T CA 0.614 62.262 62.100 -0.753 0.000 1.098 273 T CB 0.129 68.380 68.868 -1.027 0.000 0.954 273 T HN 0.371 nan 8.240 nan 0.000 0.469 274 G N 3.034 110.980 108.800 -1.423 0.000 2.553 274 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.218 274 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.218 274 G C -0.791 173.699 174.900 -0.684 0.000 1.195 274 G CA 1.024 45.011 45.100 -1.856 0.000 0.779 274 G HN 0.394 nan 8.290 nan 0.000 0.577 275 P HA -0.003 nan 4.420 nan 0.000 0.218 275 P C 2.112 179.047 177.300 -0.608 0.000 1.149 275 P CA 0.602 63.514 63.100 -0.313 0.000 0.817 275 P CB -0.072 31.495 31.700 -0.221 0.000 0.785 276 V N -0.761 118.684 119.914 -0.782 0.000 2.287 276 V HA -0.273 3.845 4.120 -0.002 0.000 0.248 276 V C 2.393 178.320 176.094 -0.277 0.000 1.053 276 V CA 1.928 63.852 62.300 -0.626 0.000 1.027 276 V CB -1.036 30.510 31.823 -0.462 0.000 0.646 276 V HN 0.124 nan 8.190 nan 0.000 0.447 277 M N -0.637 118.810 119.600 -0.255 0.000 2.156 277 M HA -0.120 4.358 4.480 -0.002 0.000 0.264 277 M C 1.521 177.786 176.300 -0.060 0.000 1.067 277 M CA 1.655 56.901 55.300 -0.089 0.000 1.131 277 M CB -0.440 32.169 32.600 0.016 0.000 1.368 277 M HN 0.295 nan 8.290 nan 0.000 0.416 278 D N -1.706 118.651 120.400 -0.071 0.000 2.389 278 D HA 0.044 4.683 4.640 -0.002 0.000 0.206 278 D C 0.819 176.715 176.300 -0.673 0.000 1.055 278 D CA 0.806 54.711 54.000 -0.159 0.000 0.856 278 D CB 0.389 41.215 40.800 0.044 0.000 0.957 278 D HN 0.351 nan 8.370 nan 0.000 0.509 279 Y N -2.217 117.932 120.300 -0.252 0.000 2.731 279 Y HA 0.191 4.739 4.550 -0.002 0.000 0.269 279 Y C 1.571 177.496 175.900 0.042 0.000 1.156 279 Y CA -0.241 57.714 58.100 -0.241 0.000 1.191 279 Y CB 0.253 38.388 38.460 -0.540 0.000 1.382 279 Y HN -0.053 nan 8.280 nan 0.000 0.477 280 Y N 0.243 120.545 120.300 0.003 0.000 2.269 280 Y HA -0.008 4.540 4.550 -0.002 0.000 0.294 280 Y C 0.832 176.730 175.900 -0.003 0.000 1.120 280 Y CA 0.477 58.595 58.100 0.030 0.000 1.159 280 Y CB -0.136 38.339 38.460 0.026 0.000 1.024 280 Y HN -0.208 nan 8.280 nan 0.000 0.532 281 T N 4.823 119.441 114.554 0.108 0.000 2.831 281 T HA 0.022 4.371 4.350 -0.002 0.000 0.291 281 T C -2.332 172.317 174.700 -0.086 0.000 0.981 281 T CA -1.047 61.063 62.100 0.017 0.000 1.174 281 T CB 0.416 69.255 68.868 -0.048 0.000 0.929 281 T HN 0.035 nan 8.240 nan 0.000 0.532 282 P HA 0.035 nan 4.420 nan 0.000 0.269 282 P C 1.076 178.238 177.300 -0.230 0.000 1.209 282 P CA -0.538 62.492 63.100 -0.117 0.000 0.776 282 P CB 0.604 32.270 31.700 -0.057 0.000 0.876 283 L N 3.341 124.381 121.223 -0.305 0.000 2.034 283 L HA -0.239 4.100 4.340 -0.002 0.000 0.217 283 L C 2.266 178.952 176.870 -0.307 0.000 1.077 283 L CA 2.224 56.811 54.840 -0.422 0.000 0.769 283 L CB -1.313 40.535 42.059 -0.353 0.000 0.890 283 L HN 0.565 nan 8.230 nan 0.000 0.435 284 E N -1.446 118.642 120.200 -0.186 0.000 2.265 284 E HA -0.236 4.113 4.350 -0.002 0.000 0.196 284 E C 0.843 177.377 176.600 -0.109 0.000 0.996 284 E CA 1.571 57.898 56.400 -0.122 0.000 0.832 284 E CB -0.429 29.221 29.700 -0.084 0.000 0.756 284 E HN 0.558 nan 8.360 nan 0.000 0.491 285 D N 0.681 121.002 120.400 -0.132 0.000 2.339 285 D HA 0.074 4.712 4.640 -0.002 0.000 0.217 285 D C 0.033 176.274 176.300 -0.099 0.000 1.050 285 D CA 0.087 54.022 54.000 -0.109 0.000 0.856 285 D CB -0.001 40.730 40.800 -0.115 0.000 0.922 285 D HN 0.090 nan 8.370 nan 0.000 0.518 286 R N 0.823 121.231 120.500 -0.153 0.000 2.325 286 R HA 0.114 4.453 4.340 -0.002 0.000 0.323 286 R C 1.401 177.742 176.300 0.069 0.000 1.177 286 R CA -0.061 55.970 56.100 -0.115 0.000 1.018 286 R CB 0.545 30.591 30.300 -0.423 0.000 1.070 286 R HN -0.002 nan 8.270 nan 0.000 0.495 287 S N 2.377 118.142 115.700 0.107 0.000 2.436 287 S HA -0.127 4.342 4.470 -0.002 0.000 0.228 287 S C 0.652 175.386 174.600 0.223 0.000 1.014 287 S CA 0.297 58.586 58.200 0.149 0.000 0.950 287 S CB 0.075 63.353 63.200 0.131 0.000 0.784 287 S HN 0.700 nan 8.310 nan 0.000 0.504 288 Q N 0.507 120.482 119.800 0.291 0.000 2.633 288 Q HA 0.496 4.834 4.340 -0.002 0.000 0.289 288 Q C -1.051 175.207 176.000 0.431 0.000 0.940 288 Q CA -0.805 55.187 55.803 0.315 0.000 0.785 288 Q CB 0.958 29.868 28.738 0.286 0.000 1.467 288 Q HN 0.235 nan 8.270 nan 0.000 0.401 289 S N 0.386 116.277 115.700 0.319 0.000 2.624 289 S HA 0.229 4.697 4.470 -0.002 0.000 0.263 289 S C 0.629 175.474 174.600 0.409 0.000 1.287 289 S CA -0.420 58.002 58.200 0.369 0.000 0.990 289 S CB 0.328 63.474 63.200 -0.090 0.000 0.950 289 S HN 0.618 nan 8.310 nan 0.000 0.561 290 F N 1.667 121.781 119.950 0.274 0.000 2.126 290 F HA -0.047 4.479 4.527 -0.002 0.000 0.299 290 F C 2.392 178.347 175.800 0.259 0.000 1.096 290 F CA 2.100 60.192 58.000 0.154 0.000 1.255 290 F CB -0.583 38.286 39.000 -0.218 0.000 0.997 290 F HN 0.843 nan 8.300 nan 0.000 0.479 291 K N 0.327 120.838 120.400 0.185 0.000 2.057 291 K HA -0.210 4.109 4.320 -0.002 0.000 0.207 291 K C 2.014 178.656 176.600 0.070 0.000 1.049 291 K CA 1.877 58.209 56.287 0.076 0.000 0.931 291 K CB -0.333 32.250 32.500 0.139 0.000 0.714 291 K HN 0.367 nan 8.250 nan 0.000 0.440 292 E N -0.178 120.035 120.200 0.022 0.000 2.085 292 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 292 E C 1.796 178.412 176.600 0.026 0.000 0.994 292 E CA 1.540 57.930 56.400 -0.017 0.000 0.801 292 E CB -0.235 29.451 29.700 -0.023 0.000 0.743 292 E HN 0.363 nan 8.360 nan 0.000 0.453 293 F N 0.980 120.959 119.950 0.049 0.000 2.095 293 F HA -0.273 4.253 4.527 -0.002 0.000 0.298 293 F C 2.155 177.979 175.800 0.039 0.000 1.104 293 F CA 1.345 59.447 58.000 0.171 0.000 1.232 293 F CB -0.007 39.192 39.000 0.332 0.000 0.987 293 F HN -0.029 nan 8.300 nan 0.000 0.475 294 M N -0.648 118.993 119.600 0.069 0.000 2.086 294 M HA -0.242 4.236 4.480 -0.002 0.000 0.261 294 M C 2.225 178.319 176.300 -0.343 0.000 1.067 294 M CA 1.759 56.962 55.300 -0.162 0.000 1.116 294 M CB -1.692 30.713 32.600 -0.324 0.000 1.348 294 M HN 0.284 nan 8.290 nan 0.000 0.407 295 Y N 0.064 120.168 120.300 -0.326 0.000 2.293 295 Y HA -0.187 4.362 4.550 -0.003 0.000 0.291 295 Y C 2.570 178.212 175.900 -0.430 0.000 1.137 295 Y CA 1.444 59.346 58.100 -0.329 0.000 1.202 295 Y CB -0.205 38.086 38.460 -0.281 0.000 0.990 295 Y HN 0.311 nan 8.280 nan 0.000 0.537 296 E N -1.371 118.526 120.200 -0.505 0.000 2.076 296 E HA -0.133 4.216 4.350 -0.002 0.000 0.190 296 E C 1.128 177.058 176.600 -1.117 0.000 0.979 296 E CA 1.435 57.221 56.400 -1.022 0.000 0.807 296 E CB -0.088 28.667 29.700 -1.575 0.000 0.761 296 E HN 0.506 nan 8.360 nan 0.000 0.454 297 W N -1.182 119.862 121.300 -0.426 0.000 2.940 297 W HA 0.265 4.922 4.660 -0.005 0.000 0.297 297 W C 1.350 177.575 176.519 -0.490 0.000 1.149 297 W CA -0.570 56.466 57.345 -0.515 0.000 1.564 297 W CB 0.632 29.616 29.460 -0.793 0.000 1.010 297 W HN 0.020 nan 8.180 nan 0.000 0.578 298 I N -0.539 119.827 120.570 -0.341 0.000 3.345 298 I HA 0.073 4.242 4.170 -0.002 0.000 0.258 298 I C 1.900 177.901 176.117 -0.194 0.000 1.134 298 I CA 0.553 61.639 61.300 -0.357 0.000 1.457 298 I CB -1.062 36.731 38.000 -0.345 0.000 1.425 298 I HN -0.106 nan 8.210 nan 0.000 0.461 299 I N 1.553 122.024 120.570 -0.165 0.000 2.202 299 I HA -0.131 4.037 4.170 -0.002 0.000 0.242 299 I C 2.667 178.876 176.117 0.154 0.000 1.091 299 I CA 1.767 63.086 61.300 0.032 0.000 1.368 299 I CB -0.672 37.108 38.000 -0.367 0.000 1.058 299 I HN 0.223 nan 8.210 nan 0.000 0.410 300 G N -0.219 108.573 108.800 -0.014 0.000 2.402 300 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.216 300 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.216 300 G C 1.532 176.435 174.900 0.006 0.000 1.162 300 G CA 0.452 45.556 45.100 0.005 0.000 0.777 300 G HN 0.282 nan 8.290 nan 0.000 0.539 301 Q N -0.032 119.733 119.800 -0.058 0.000 2.077 301 Q HA -0.095 4.243 4.340 -0.002 0.000 0.206 301 Q C 2.195 178.155 176.000 -0.066 0.000 0.989 301 Q CA 1.378 57.121 55.803 -0.100 0.000 0.853 301 Q CB -0.571 28.047 28.738 -0.199 0.000 0.907 301 Q HN 0.483 nan 8.270 nan 0.000 0.418 302 F N 0.875 120.797 119.950 -0.047 0.000 2.102 302 F HA -0.174 4.352 4.527 -0.002 0.000 0.298 302 F C 2.083 177.856 175.800 -0.046 0.000 1.105 302 F CA 1.445 59.431 58.000 -0.024 0.000 1.239 302 F CB -0.434 38.639 39.000 0.122 0.000 0.991 302 F HN 0.168 nan 8.300 nan 0.000 0.474 303 E N -0.589 119.703 120.200 0.154 0.000 2.058 303 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 303 E C 2.447 179.040 176.600 -0.011 0.000 0.997 303 E CA 0.966 57.343 56.400 -0.038 0.000 0.801 303 E CB -0.088 29.596 29.700 -0.027 0.000 0.746 303 E HN 0.175 nan 8.360 nan 0.000 0.450 304 R N 0.432 120.944 120.500 0.021 0.000 2.073 304 R HA -0.116 4.222 4.340 -0.002 0.000 0.234 304 R C 2.668 179.000 176.300 0.053 0.000 1.134 304 R CA 1.743 57.855 56.100 0.019 0.000 0.952 304 R CB -0.855 29.451 30.300 0.010 0.000 0.850 304 R HN 0.257 nan 8.270 nan 0.000 0.433 305 S N 0.727 116.486 115.700 0.099 0.000 2.383 305 S HA -0.072 4.397 4.470 -0.002 0.000 0.227 305 S C 2.276 177.022 174.600 0.244 0.000 1.026 305 S CA 0.814 59.129 58.200 0.191 0.000 0.981 305 S CB -0.511 62.827 63.200 0.230 0.000 0.818 305 S HN 0.179 nan 8.310 nan 0.000 0.472 306 L N 0.826 122.180 121.223 0.218 0.000 2.005 306 L HA 0.030 4.368 4.340 -0.002 0.000 0.207 306 L C 2.671 179.550 176.870 0.015 0.000 1.072 306 L CA 1.271 56.183 54.840 0.120 0.000 0.744 306 L CB -0.618 41.455 42.059 0.024 0.000 0.895 306 L HN 0.262 nan 8.230 nan 0.000 0.433 307 I N 0.036 120.598 120.570 -0.012 0.000 2.151 307 I HA -0.350 3.819 4.170 -0.002 0.000 0.243 307 I C 2.101 178.209 176.117 -0.014 0.000 1.080 307 I CA 1.371 62.653 61.300 -0.030 0.000 1.339 307 I CB -0.473 37.506 38.000 -0.036 0.000 1.039 307 I HN 0.316 nan 8.210 nan 0.000 0.409 308 D N 0.645 121.050 120.400 0.008 0.000 2.228 308 D HA -0.156 4.483 4.640 -0.002 0.000 0.203 308 D C 2.072 178.367 176.300 -0.008 0.000 0.988 308 D CA 1.343 55.347 54.000 0.006 0.000 0.864 308 D CB -0.135 40.682 40.800 0.027 0.000 0.928 308 D HN 0.358 nan 8.370 nan 0.000 0.469 309 L N -1.046 120.170 121.223 -0.011 0.000 2.567 309 L HA 0.199 4.538 4.340 -0.002 0.000 0.225 309 L C 1.450 178.285 176.870 -0.057 0.000 1.119 309 L CA 0.360 55.171 54.840 -0.048 0.000 0.871 309 L CB 0.281 42.285 42.059 -0.091 0.000 1.036 309 L HN 0.093 nan 8.230 nan 0.000 0.459 310 G N 0.275 109.047 108.800 -0.047 0.000 2.136 310 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.242 310 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.242 310 G C 0.108 174.975 174.900 -0.055 0.000 0.989 310 G CA -0.037 45.033 45.100 -0.050 0.000 0.682 310 G HN 0.192 nan 8.290 nan 0.000 0.522 311 L N -0.381 120.807 121.223 -0.059 0.000 2.416 311 L HA 0.680 5.019 4.340 -0.002 0.000 0.263 311 L C 0.132 176.951 176.870 -0.084 0.000 1.065 311 L CA -1.057 53.745 54.840 -0.065 0.000 0.798 311 L CB 0.818 42.839 42.059 -0.064 0.000 1.267 311 L HN 0.010 nan 8.230 nan 0.000 0.467 312 D N -0.361 119.974 120.400 -0.108 0.000 2.423 312 D HA 0.265 4.904 4.640 -0.002 0.000 0.235 312 D C -0.745 175.386 176.300 -0.282 0.000 1.011 312 D CA -0.648 53.253 54.000 -0.164 0.000 0.963 312 D CB 1.709 42.432 40.800 -0.128 0.000 1.349 312 D HN 0.267 nan 8.370 nan 0.000 0.508 313 K N 1.326 121.472 120.400 -0.422 0.000 2.511 313 K HA 0.107 4.425 4.320 -0.002 0.000 0.280 313 K C -2.225 174.065 176.600 -0.516 0.000 1.008 313 K CA -0.777 55.060 56.287 -0.750 0.000 1.050 313 K CB -0.075 31.875 32.500 -0.917 0.000 0.889 313 K HN 0.068 nan 8.250 nan 0.000 0.484 314 P HA -0.168 nan 4.420 nan 0.000 0.267 314 P C 0.770 177.716 177.300 -0.590 0.000 1.195 314 P CA -0.012 62.706 63.100 -0.637 0.000 0.773 314 P CB 0.240 31.208 31.700 -1.220 0.000 0.837 315 W N 2.727 123.723 121.300 -0.507 0.000 2.341 315 W HA -0.217 4.442 4.660 -0.002 0.000 0.283 315 W C 0.670 177.028 176.519 -0.269 0.000 1.215 315 W CA 1.055 58.191 57.345 -0.349 0.000 1.211 315 W CB -1.545 27.705 29.460 -0.350 0.000 1.131 315 W HN 0.422 nan 8.180 nan 0.000 0.552 316 Y N -3.229 116.514 120.300 -0.928 0.000 2.470 316 Y HA 0.230 4.778 4.550 -0.002 0.000 0.284 316 Y C 2.181 177.943 175.900 -0.230 0.000 1.188 316 Y CA -1.827 55.716 58.100 -0.929 0.000 1.269 316 Y CB -1.622 35.741 38.460 -1.827 0.000 1.094 316 Y HN 0.032 nan 8.280 nan 0.000 0.518 317 W N 2.321 123.448 121.300 -0.288 0.000 2.321 317 W HA -0.247 4.412 4.660 -0.003 0.000 0.306 317 W C 0.822 177.393 176.519 0.086 0.000 1.217 317 W CA 2.151 59.471 57.345 -0.042 0.000 1.257 317 W CB -0.042 29.349 29.460 -0.116 0.000 1.145 317 W HN 0.259 nan 8.180 nan 0.000 0.509 318 D N 0.301 120.802 120.400 0.168 0.000 2.123 318 D HA -0.191 4.447 4.640 -0.002 0.000 0.196 318 D C 2.065 178.401 176.300 0.060 0.000 0.992 318 D CA 1.228 55.279 54.000 0.085 0.000 0.833 318 D CB -0.547 40.316 40.800 0.105 0.000 0.954 318 D HN 0.111 nan 8.370 nan 0.000 0.455 319 L N 0.332 121.615 121.223 0.099 0.000 2.046 319 L HA -0.112 4.227 4.340 -0.002 0.000 0.208 319 L C 2.134 179.150 176.870 0.243 0.000 1.077 319 L CA 0.987 55.905 54.840 0.131 0.000 0.747 319 L CB -1.171 40.898 42.059 0.018 0.000 0.896 319 L HN -0.009 nan 8.230 nan 0.000 0.432 320 F N 0.338 120.330 119.950 0.070 0.000 2.043 320 F HA -0.269 4.256 4.527 -0.003 0.000 0.297 320 F C 2.302 177.846 175.800 -0.427 0.000 1.121 320 F CA 1.689 59.564 58.000 -0.209 0.000 1.199 320 F CB -0.716 38.018 39.000 -0.443 0.000 0.968 320 F HN 0.006 nan 8.300 nan 0.000 0.478 321 L N 0.056 120.958 121.223 -0.535 0.000 2.042 321 L HA -0.250 4.088 4.340 -0.002 0.000 0.210 321 L C 2.609 179.356 176.870 -0.206 0.000 1.076 321 L CA 1.900 56.415 54.840 -0.541 0.000 0.749 321 L CB -0.880 40.986 42.059 -0.322 0.000 0.893 321 L HN 0.154 nan 8.230 nan 0.000 0.432 322 K N 0.234 120.605 120.400 -0.048 0.000 2.057 322 K HA -0.234 4.084 4.320 -0.002 0.000 0.207 322 K C 1.704 178.391 176.600 0.146 0.000 1.049 322 K CA 1.839 58.173 56.287 0.078 0.000 0.931 322 K CB -0.020 32.549 32.500 0.115 0.000 0.714 322 K HN 0.144 nan 8.250 nan 0.000 0.440 323 D N 0.563 121.056 120.400 0.156 0.000 2.178 323 D HA -0.093 4.546 4.640 -0.002 0.000 0.201 323 D C 1.714 178.255 176.300 0.401 0.000 0.980 323 D CA 0.794 54.994 54.000 0.334 0.000 0.842 323 D CB 0.030 41.135 40.800 0.508 0.000 0.948 323 D HN 0.255 nan 8.370 nan 0.000 0.472 324 I N 0.568 121.194 120.570 0.092 0.000 2.361 324 I HA -0.216 3.953 4.170 -0.002 0.000 0.251 324 I C 1.524 177.885 176.117 0.406 0.000 1.133 324 I CA 0.936 62.316 61.300 0.135 0.000 1.413 324 I CB -0.090 37.711 38.000 -0.332 0.000 1.073 324 I HN -0.055 nan 8.210 nan 0.000 0.424 325 D N 0.423 121.043 120.400 0.366 0.000 2.269 325 D HA -0.106 4.533 4.640 -0.002 0.000 0.208 325 D C 1.816 178.433 176.300 0.529 0.000 0.963 325 D CA 1.115 55.411 54.000 0.493 0.000 0.864 325 D CB 0.216 41.244 40.800 0.379 0.000 0.936 325 D HN 0.516 nan 8.370 nan 0.000 0.505 326 E N -0.904 119.572 120.200 0.461 0.000 2.475 326 E HA 0.055 4.403 4.350 -0.002 0.000 0.205 326 E C 1.661 178.426 176.600 0.275 0.000 0.822 326 E CA -0.305 56.392 56.400 0.494 0.000 1.240 326 E CB 0.227 30.226 29.700 0.497 0.000 1.222 326 E HN -0.071 nan 8.360 nan 0.000 0.581 327 L N 2.547 123.916 121.223 0.244 0.000 2.017 327 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 327 L C 2.510 179.238 176.870 -0.236 0.000 1.073 327 L CA 2.019 56.836 54.840 -0.038 0.000 0.745 327 L CB -0.474 41.548 42.059 -0.060 0.000 0.894 327 L HN 0.330 nan 8.230 nan 0.000 0.432 328 H N -2.683 116.268 119.070 -0.197 0.000 2.462 328 H HA -0.116 4.439 4.556 -0.002 0.000 0.292 328 H C 1.835 177.054 175.328 -0.182 0.000 1.049 328 H CA 1.560 57.478 56.048 -0.217 0.000 1.334 328 H CB -0.774 28.819 29.762 -0.282 0.000 1.404 328 H HN 0.514 nan 8.280 nan 0.000 0.544 329 H N 0.937 119.538 119.070 -0.782 0.000 2.357 329 H HA -0.013 4.541 4.556 -0.003 0.000 0.301 329 H C 2.294 177.411 175.328 -0.352 0.000 1.082 329 H CA 1.442 57.007 56.048 -0.805 0.000 1.342 329 H CB 0.060 28.698 29.762 -1.873 0.000 1.389 329 H HN 0.353 nan 8.280 nan 0.000 0.511 330 S N 0.001 115.713 115.700 0.021 0.000 2.368 330 S HA -0.097 4.372 4.470 -0.002 0.000 0.224 330 S C 2.069 176.834 174.600 0.274 0.000 1.029 330 S CA 0.562 58.938 58.200 0.294 0.000 0.988 330 S CB -0.354 63.059 63.200 0.355 0.000 0.838 330 S HN 0.473 nan 8.310 nan 0.000 0.462 331 Y N 0.428 120.770 120.300 0.070 0.000 2.165 331 Y HA -0.274 4.274 4.550 -0.003 0.000 0.286 331 Y C 2.752 178.714 175.900 0.103 0.000 1.155 331 Y CA 1.444 59.577 58.100 0.055 0.000 1.164 331 Y CB -0.308 38.160 38.460 0.013 0.000 0.978 331 Y HN 0.410 nan 8.280 nan 0.000 0.513 332 H N 0.258 119.415 119.070 0.145 0.000 2.352 332 H HA -0.244 4.310 4.556 -0.002 0.000 0.299 332 H C 2.261 177.721 175.328 0.221 0.000 1.097 332 H CA 2.117 58.205 56.048 0.067 0.000 1.311 332 H CB -0.332 29.234 29.762 -0.326 0.000 1.377 332 H HN 0.270 nan 8.280 nan 0.000 0.504 333 M N -0.484 119.177 119.600 0.103 0.000 2.159 333 M HA -0.065 4.413 4.480 -0.002 0.000 0.263 333 M C 2.369 178.784 176.300 0.191 0.000 1.063 333 M CA 1.842 57.194 55.300 0.086 0.000 1.110 333 M CB -0.208 32.436 32.600 0.074 0.000 1.374 333 M HN 0.458 nan 8.290 nan 0.000 0.411 334 G N -0.546 108.377 108.800 0.204 0.000 2.414 334 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.215 334 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.215 334 G C 1.308 176.367 174.900 0.265 0.000 1.188 334 G CA 0.982 46.211 45.100 0.216 0.000 0.783 334 G HN 0.372 nan 8.290 nan 0.000 0.537 335 V N -0.436 119.611 119.914 0.221 0.000 2.287 335 V HA -0.193 3.926 4.120 -0.002 0.000 0.248 335 V C 2.263 178.475 176.094 0.196 0.000 1.053 335 V CA 2.055 64.520 62.300 0.276 0.000 1.027 335 V CB -0.599 31.452 31.823 0.380 0.000 0.646 335 V HN 0.616 nan 8.190 nan 0.000 0.447 336 W N -0.552 120.755 121.300 0.012 0.000 2.379 336 W HA -0.221 4.437 4.660 -0.003 0.000 0.307 336 W C 2.537 179.073 176.519 0.029 0.000 1.200 336 W CA 1.739 59.081 57.345 -0.005 0.000 1.297 336 W CB -0.499 28.961 29.460 -0.000 0.000 1.140 336 W HN 0.310 nan 8.180 nan 0.000 0.507 337 Y N -0.812 119.602 120.300 0.190 0.000 2.165 337 Y HA -0.238 4.310 4.550 -0.003 0.000 0.286 337 Y C 1.675 177.323 175.900 -0.419 0.000 1.155 337 Y CA 2.084 60.103 58.100 -0.135 0.000 1.164 337 Y CB -0.592 37.800 38.460 -0.114 0.000 0.978 337 Y HN -0.059 nan 8.280 nan 0.000 0.513 338 W N 2.637 123.865 121.300 -0.120 0.000 3.314 338 W HA 0.114 4.772 4.660 -0.003 0.000 0.419 338 W C 1.451 177.805 176.519 -0.275 0.000 1.021 338 W CA 0.054 57.277 57.345 -0.203 0.000 1.935 338 W CB -0.186 29.169 29.460 -0.176 0.000 1.008 338 W HN 0.309 nan 8.180 nan 0.000 0.803 339 R N -0.715 119.593 120.500 -0.319 0.000 2.159 339 R HA -0.161 4.178 4.340 -0.002 0.000 0.237 339 R C 1.736 177.780 176.300 -0.427 0.000 1.131 339 R CA 1.729 57.569 56.100 -0.433 0.000 0.982 339 R CB -1.094 28.820 30.300 -0.643 0.000 0.868 339 R HN -0.117 nan 8.270 nan 0.000 0.453 340 T N 0.969 115.290 114.554 -0.389 0.000 2.977 340 T HA -0.074 4.275 4.350 -0.002 0.000 0.271 340 T C 1.634 176.058 174.700 -0.459 0.000 1.105 340 T CA 1.691 63.543 62.100 -0.414 0.000 1.116 340 T CB -0.286 68.370 68.868 -0.354 0.000 0.878 340 T HN 0.686 nan 8.240 nan 0.000 0.509 341 T N -1.337 113.093 114.554 -0.207 0.000 3.107 341 T HA 0.628 4.977 4.350 -0.002 0.000 0.249 341 T C 0.612 175.363 174.700 0.086 0.000 1.096 341 T CA 0.144 62.265 62.100 0.036 0.000 1.012 341 T CB 0.057 69.138 68.868 0.356 0.000 0.977 341 T HN 0.327 nan 8.240 nan 0.000 0.527 342 A N 1.124 123.758 122.820 -0.308 0.000 2.282 342 A HA 0.591 4.909 4.320 -0.002 0.000 0.319 342 A C 0.402 177.630 177.584 -0.595 0.000 1.121 342 A CA -0.998 50.538 52.037 -0.836 0.000 0.836 342 A CB 0.394 18.396 19.000 -1.662 0.000 1.146 342 A HN 0.749 nan 8.150 nan 0.000 0.494 343 W N -0.531 120.408 121.300 -0.602 0.000 3.278 343 W HA 0.466 5.125 4.660 -0.003 0.000 0.308 343 W C -0.104 176.308 176.519 -0.178 0.000 1.253 343 W CA -0.700 56.303 57.345 -0.569 0.000 1.759 343 W CB -0.647 28.085 29.460 -1.212 0.000 1.093 343 W HN 0.606 nan 8.180 nan 0.000 0.648 344 W N 1.032 122.024 121.300 -0.513 0.000 2.967 344 W HA 0.598 5.257 4.660 -0.002 0.000 0.342 344 W C -0.451 175.890 176.519 -0.296 0.000 1.162 344 W CA -1.542 55.591 57.345 -0.354 0.000 1.085 344 W CB 0.137 29.352 29.460 -0.408 0.000 1.460 344 W HN -0.364 nan 8.180 nan 0.000 0.584 345 N N 2.452 121.093 118.700 -0.098 0.000 2.527 345 N HA 0.305 5.044 4.740 -0.002 0.000 0.236 345 N C -2.638 172.747 175.510 -0.209 0.000 0.999 345 N CA -1.522 51.397 53.050 -0.218 0.000 0.935 345 N CB 0.870 39.253 38.487 -0.174 0.000 1.132 345 N HN 0.023 nan 8.380 nan 0.000 0.511 346 P HA 0.100 nan 4.420 nan 0.000 0.271 346 P C -0.620 176.649 177.300 -0.052 0.000 1.216 346 P CA -0.292 62.711 63.100 -0.162 0.000 0.776 346 P CB 0.677 32.478 31.700 0.168 0.000 0.881 347 A N 2.959 125.617 122.820 -0.269 0.000 2.301 347 A HA 0.519 4.838 4.320 -0.002 0.000 0.298 347 A C 1.478 179.134 177.584 0.119 0.000 1.185 347 A CA 0.064 52.123 52.037 0.037 0.000 0.830 347 A CB 0.233 19.254 19.000 0.036 0.000 1.112 347 A HN 0.556 nan 8.150 nan 0.000 0.508 348 A N 2.373 125.027 122.820 -0.277 0.000 1.902 348 A HA 0.322 4.641 4.320 -0.002 0.000 0.217 348 A C 1.936 179.076 177.584 -0.739 0.000 1.181 348 A CA 1.655 53.084 52.037 -1.014 0.000 0.623 348 A CB -1.058 16.747 19.000 -1.992 0.000 0.818 348 A HN 2.655 nan 8.150 nan 0.000 0.443 349 G N -1.505 106.941 108.800 -0.590 0.000 2.221 349 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.265 349 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.265 349 G C 0.516 175.101 174.900 -0.525 0.000 1.041 349 G CA 0.896 45.779 45.100 -0.362 0.000 0.807 349 G HN 1.901 nan 8.290 nan 0.000 0.502 350 V N -2.138 117.304 119.914 -0.786 0.000 2.909 350 V HA 0.588 4.706 4.120 -0.002 0.000 0.362 350 V C 0.989 176.905 176.094 -0.297 0.000 1.356 350 V CA 0.469 62.393 62.300 -0.627 0.000 1.195 350 V CB -0.441 30.837 31.823 -0.907 0.000 1.256 350 V HN 1.073 nan 8.190 nan 0.000 0.567 351 T N -1.215 113.223 114.554 -0.193 0.000 2.855 351 T HA 0.255 4.604 4.350 -0.002 0.000 0.322 351 T C -1.107 173.576 174.700 -0.029 0.000 1.088 351 T CA -0.061 62.030 62.100 -0.016 0.000 1.104 351 T CB 0.701 69.555 68.868 -0.023 0.000 0.996 351 T HN 0.271 nan 8.240 nan 0.000 0.549 352 P HA -0.117 nan 4.420 nan 0.000 0.216 352 P C 1.545 178.843 177.300 -0.003 0.000 1.153 352 P CA 1.174 64.291 63.100 0.029 0.000 0.858 352 P CB 0.062 31.789 31.700 0.045 0.000 0.789 353 E N -0.297 119.891 120.200 -0.021 0.000 2.077 353 E HA -0.218 4.130 4.350 -0.002 0.000 0.193 353 E C 1.867 178.433 176.600 -0.056 0.000 0.989 353 E CA 1.129 57.511 56.400 -0.030 0.000 0.800 353 E CB -0.149 29.523 29.700 -0.046 0.000 0.746 353 E HN 0.342 nan 8.360 nan 0.000 0.452 354 E N -0.072 120.053 120.200 -0.125 0.000 2.106 354 E HA -0.148 4.200 4.350 -0.002 0.000 0.192 354 E C 2.214 178.697 176.600 -0.195 0.000 0.984 354 E CA 0.644 56.923 56.400 -0.203 0.000 0.806 354 E CB -0.005 29.508 29.700 -0.312 0.000 0.750 354 E HN 0.136 nan 8.360 nan 0.000 0.458 355 R N 0.804 121.190 120.500 -0.189 0.000 2.115 355 R HA -0.109 4.229 4.340 -0.002 0.000 0.230 355 R C 1.713 177.953 176.300 -0.099 0.000 1.111 355 R CA 1.118 57.083 56.100 -0.225 0.000 0.976 355 R CB -0.034 30.253 30.300 -0.022 0.000 0.870 355 R HN 0.145 nan 8.270 nan 0.000 0.445 356 D N -0.192 120.200 120.400 -0.014 0.000 2.104 356 D HA -0.217 4.421 4.640 -0.002 0.000 0.194 356 D C 1.441 177.765 176.300 0.039 0.000 0.994 356 D CA 1.002 55.018 54.000 0.027 0.000 0.830 356 D CB -0.289 40.536 40.800 0.040 0.000 0.959 356 D HN 0.319 nan 8.370 nan 0.000 0.452 357 W N 1.322 122.525 121.300 -0.163 0.000 2.381 357 W HA -0.084 4.574 4.660 -0.003 0.000 0.301 357 W C 2.014 178.422 176.519 -0.186 0.000 1.205 357 W CA 0.877 58.126 57.345 -0.160 0.000 1.285 357 W CB -0.277 29.082 29.460 -0.170 0.000 1.133 357 W HN -0.101 nan 8.180 nan 0.000 0.521 358 L N 0.553 121.757 121.223 -0.032 0.000 2.083 358 L HA -0.216 4.122 4.340 -0.002 0.000 0.209 358 L C 2.461 179.219 176.870 -0.187 0.000 1.083 358 L CA 1.905 56.545 54.840 -0.333 0.000 0.752 358 L CB -0.962 40.427 42.059 -1.118 0.000 0.899 358 L HN 0.003 nan 8.230 nan 0.000 0.433 359 E N 0.477 120.627 120.200 -0.083 0.000 2.072 359 E HA -0.268 4.080 4.350 -0.002 0.000 0.191 359 E C 2.056 178.650 176.600 -0.009 0.000 0.985 359 E CA 1.496 57.945 56.400 0.081 0.000 0.801 359 E CB -0.047 29.718 29.700 0.109 0.000 0.750 359 E HN 0.434 nan 8.360 nan 0.000 0.452 360 E N -0.054 120.078 120.200 -0.114 0.000 2.051 360 E HA -0.225 4.123 4.350 -0.002 0.000 0.192 360 E C 1.542 177.952 176.600 -0.317 0.000 0.991 360 E CA 1.159 57.446 56.400 -0.189 0.000 0.799 360 E CB 0.012 29.589 29.700 -0.206 0.000 0.748 360 E HN 0.037 nan 8.360 nan 0.000 0.449 361 K N -0.312 119.773 120.400 -0.524 0.000 2.288 361 K HA -0.085 4.234 4.320 -0.002 0.000 0.201 361 K C 0.042 176.168 176.600 -0.789 0.000 1.048 361 K CA 0.774 56.597 56.287 -0.774 0.000 0.956 361 K CB 0.075 31.849 32.500 -1.210 0.000 0.746 361 K HN 0.302 nan 8.250 nan 0.000 0.461 362 Y N 0.029 120.266 120.300 -0.106 0.000 2.516 362 Y HA 0.254 4.803 4.550 -0.002 0.000 0.329 362 Y C -2.582 173.399 175.900 0.136 0.000 1.095 362 Y CA -2.561 55.583 58.100 0.073 0.000 1.213 362 Y CB 1.003 39.581 38.460 0.198 0.000 1.109 362 Y HN -0.124 nan 8.280 nan 0.000 0.630 363 P HA 0.037 nan 4.420 nan 0.000 0.260 363 P C 1.016 178.439 177.300 0.205 0.000 1.172 363 P CA 2.088 65.271 63.100 0.140 0.000 0.760 363 P CB 0.573 32.312 31.700 0.064 0.000 0.773 364 G N 2.245 111.169 108.800 0.206 0.000 2.175 364 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.244 364 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.244 364 G C 0.844 175.897 174.900 0.255 0.000 0.982 364 G CA 0.111 45.323 45.100 0.187 0.000 0.641 364 G HN 0.551 nan 8.290 nan 0.000 0.527 365 W N 1.318 122.738 121.300 0.200 0.000 2.335 365 W HA -0.086 4.573 4.660 -0.002 0.000 0.311 365 W C 2.157 178.825 176.519 0.247 0.000 1.213 365 W CA 2.163 59.684 57.345 0.293 0.000 1.274 365 W CB -0.163 29.402 29.460 0.174 0.000 1.148 365 W HN 0.278 nan 8.180 nan 0.000 0.498 366 N N 0.120 119.112 118.700 0.486 0.000 2.223 366 N HA -0.141 4.598 4.740 -0.002 0.000 0.185 366 N C 1.309 176.853 175.510 0.056 0.000 1.016 366 N CA 1.180 54.418 53.050 0.313 0.000 0.863 366 N CB -0.280 38.418 38.487 0.351 0.000 0.983 366 N HN 0.081 nan 8.380 nan 0.000 0.429 367 K N 0.995 121.411 120.400 0.026 0.000 2.486 367 K HA 0.092 4.411 4.320 -0.002 0.000 0.194 367 K C 1.459 177.959 176.600 -0.166 0.000 1.033 367 K CA 0.377 56.638 56.287 -0.044 0.000 1.004 367 K CB 0.257 32.748 32.500 -0.014 0.000 0.798 367 K HN 0.243 nan 8.250 nan 0.000 0.495 368 R N -1.280 119.041 120.500 -0.299 0.000 1.787 368 R HA 0.222 4.561 4.340 -0.002 0.000 0.132 368 R C 1.909 177.798 176.300 -0.685 0.000 2.093 368 R CA -0.205 55.535 56.100 -0.599 0.000 1.747 368 R CB -0.437 29.273 30.300 -0.985 0.000 1.388 368 R HN 0.088 nan 8.270 nan 0.000 0.484 369 W N 1.196 122.115 121.300 -0.635 0.000 2.364 369 W HA -0.077 4.581 4.660 -0.002 0.000 0.281 369 W C 1.887 178.059 176.519 -0.577 0.000 1.219 369 W CA 1.217 58.171 57.345 -0.651 0.000 1.220 369 W CB -0.776 28.257 29.460 -0.711 0.000 1.127 369 W HN 0.544 nan 8.180 nan 0.000 0.556 370 G N 0.719 109.154 108.800 -0.608 0.000 2.442 370 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.219 370 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.219 370 G C 1.755 176.664 174.900 0.015 0.000 1.141 370 G CA 0.662 45.669 45.100 -0.156 0.000 0.763 370 G HN 0.039 nan 8.290 nan 0.000 0.554 371 R N 0.150 120.593 120.500 -0.095 0.000 2.073 371 R HA -0.060 4.278 4.340 -0.002 0.000 0.234 371 R C 2.692 178.953 176.300 -0.065 0.000 1.134 371 R CA 1.310 57.368 56.100 -0.070 0.000 0.952 371 R CB -1.377 28.848 30.300 -0.125 0.000 0.850 371 R HN 0.464 nan 8.270 nan 0.000 0.433 372 C N -1.478 117.739 119.300 -0.139 0.000 2.440 372 C HA -0.068 4.391 4.460 -0.002 0.000 0.278 372 C C 2.468 177.376 174.990 -0.136 0.000 1.295 372 C CA -0.197 58.700 59.018 -0.202 0.000 1.738 372 C CB -1.321 26.211 27.740 -0.347 0.000 1.987 372 C HN 0.556 nan 8.230 nan 0.000 0.492 373 W N 1.447 122.758 121.300 0.020 0.000 2.425 373 W HA -0.071 4.588 4.660 -0.002 0.000 0.277 373 W C 2.089 178.675 176.519 0.112 0.000 1.231 373 W CA 0.707 58.094 57.345 0.071 0.000 1.248 373 W CB -0.392 29.142 29.460 0.123 0.000 1.117 373 W HN 0.344 nan 8.180 nan 0.000 0.568 374 D N -0.096 120.471 120.400 0.278 0.000 2.117 374 D HA -0.160 4.478 4.640 -0.002 0.000 0.198 374 D C 2.283 178.683 176.300 0.167 0.000 0.982 374 D CA 1.441 55.567 54.000 0.209 0.000 0.828 374 D CB -0.778 40.102 40.800 0.134 0.000 0.967 374 D HN -0.008 nan 8.370 nan 0.000 0.464 375 V N 1.353 121.331 119.914 0.107 0.000 2.295 375 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 375 V C 2.552 178.728 176.094 0.137 0.000 1.049 375 V CA 1.166 63.512 62.300 0.076 0.000 1.024 375 V CB -0.405 31.423 31.823 0.009 0.000 0.648 375 V HN 0.170 nan 8.190 nan 0.000 0.447 376 I N -0.014 120.671 120.570 0.192 0.000 2.127 376 I HA -0.264 3.904 4.170 -0.002 0.000 0.241 376 I C 2.598 178.949 176.117 0.390 0.000 1.075 376 I CA 2.059 63.552 61.300 0.323 0.000 1.334 376 I CB -0.815 37.410 38.000 0.375 0.000 1.040 376 I HN 0.301 nan 8.210 nan 0.000 0.405 377 T N 0.241 115.062 114.554 0.445 0.000 2.720 377 T HA -0.198 4.150 4.350 -0.002 0.000 0.268 377 T C 1.772 176.600 174.700 0.214 0.000 1.037 377 T CA 1.455 63.811 62.100 0.426 0.000 1.144 377 T CB -0.282 68.857 68.868 0.452 0.000 0.864 377 T HN 0.407 nan 8.240 nan 0.000 0.444 378 E N 1.031 121.331 120.200 0.168 0.000 2.077 378 E HA -0.118 4.230 4.350 -0.002 0.000 0.193 378 E C 2.216 178.853 176.600 0.061 0.000 0.989 378 E CA 1.003 57.459 56.400 0.094 0.000 0.800 378 E CB -0.343 29.403 29.700 0.076 0.000 0.746 378 E HN 0.604 nan 8.360 nan 0.000 0.452 379 N N 0.320 119.066 118.700 0.078 0.000 2.069 379 N HA -0.163 4.576 4.740 -0.002 0.000 0.191 379 N C 1.975 177.480 175.510 -0.009 0.000 1.031 379 N CA 1.221 54.296 53.050 0.041 0.000 0.852 379 N CB 0.029 38.559 38.487 0.072 0.000 1.018 379 N HN -0.066 nan 8.380 nan 0.000 0.423 380 V N 1.501 121.418 119.914 0.004 0.000 2.307 380 V HA -0.199 3.919 4.120 -0.002 0.000 0.245 380 V C 2.198 178.207 176.094 -0.142 0.000 1.045 380 V CA 1.408 63.625 62.300 -0.138 0.000 1.024 380 V CB -0.598 31.133 31.823 -0.153 0.000 0.651 380 V HN 0.293 nan 8.190 nan 0.000 0.449 381 L N 0.403 121.582 121.223 -0.074 0.000 2.013 381 L HA -0.198 4.140 4.340 -0.002 0.000 0.212 381 L C 1.996 178.834 176.870 -0.054 0.000 1.073 381 L CA 1.597 56.401 54.840 -0.060 0.000 0.753 381 L CB -0.710 41.340 42.059 -0.014 0.000 0.890 381 L HN 0.391 nan 8.230 nan 0.000 0.432 382 N N -0.125 118.551 118.700 -0.039 0.000 2.501 382 N HA -0.091 4.648 4.740 -0.002 0.000 0.195 382 N C -0.162 175.313 175.510 -0.059 0.000 1.213 382 N CA 0.459 53.486 53.050 -0.039 0.000 0.864 382 N CB -0.302 38.172 38.487 -0.022 0.000 0.999 382 N HN 0.235 nan 8.380 nan 0.000 0.454 383 D N 0.209 120.555 120.400 -0.090 0.000 2.811 383 D HA -0.203 4.435 4.640 -0.002 0.000 0.231 383 D C -0.295 175.942 176.300 -0.104 0.000 1.157 383 D CA 0.593 54.525 54.000 -0.114 0.000 0.716 383 D CB -0.942 39.802 40.800 -0.094 0.000 1.077 383 D HN 0.460 nan 8.370 nan 0.000 0.428 384 R N 0.404 120.851 120.500 -0.089 0.000 3.956 384 R HA 0.208 4.546 4.340 -0.002 0.000 0.237 384 R C 1.660 177.903 176.300 -0.094 0.000 1.552 384 R CA -0.467 55.588 56.100 -0.074 0.000 1.529 384 R CB 0.218 30.492 30.300 -0.043 0.000 1.376 384 R HN 0.035 nan 8.270 nan 0.000 0.733 385 M N 1.060 120.577 119.600 -0.138 0.000 2.374 385 M HA -0.121 4.358 4.480 -0.002 0.000 0.264 385 M C 1.297 177.508 176.300 -0.147 0.000 1.067 385 M CA 1.265 56.455 55.300 -0.185 0.000 1.103 385 M CB -0.612 31.846 32.600 -0.238 0.000 1.402 385 M HN 0.344 nan 8.290 nan 0.000 0.444 386 D N 0.512 120.844 120.400 -0.112 0.000 2.182 386 D HA -0.189 4.450 4.640 -0.002 0.000 0.201 386 D C 1.805 178.049 176.300 -0.094 0.000 0.986 386 D CA 1.124 55.062 54.000 -0.103 0.000 0.847 386 D CB -0.825 39.930 40.800 -0.076 0.000 0.942 386 D HN 0.381 nan 8.370 nan 0.000 0.467 387 L N 0.759 121.948 121.223 -0.056 0.000 2.599 387 L HA 0.048 4.387 4.340 -0.002 0.000 0.230 387 L C 1.832 178.735 176.870 0.055 0.000 1.141 387 L CA 0.117 54.959 54.840 0.003 0.000 0.877 387 L CB 0.189 42.260 42.059 0.020 0.000 1.009 387 L HN 0.037 nan 8.230 nan 0.000 0.447 388 V N -5.745 114.133 119.914 -0.060 0.000 3.376 388 V HA 0.303 4.422 4.120 -0.002 0.000 0.313 388 V C 0.546 176.226 176.094 -0.689 0.000 1.393 388 V CA -0.224 61.988 62.300 -0.147 0.000 1.125 388 V CB 0.178 32.075 31.823 0.122 0.000 1.037 388 V HN 0.167 nan 8.190 nan 0.000 0.440 389 S N 2.812 118.147 115.700 -0.608 0.000 2.521 389 S HA 0.695 5.164 4.470 -0.002 0.000 0.295 389 S C -2.738 171.511 174.600 -0.585 0.000 1.098 389 S CA -0.833 56.941 58.200 -0.709 0.000 0.999 389 S CB 2.403 65.353 63.200 -0.418 0.000 1.034 389 S HN 0.431 nan 8.310 nan 0.000 0.483 390 P HA 0.392 nan 4.420 nan 0.000 0.276 390 P C -0.577 176.601 177.300 -0.202 0.000 1.252 390 P CA -0.368 62.483 63.100 -0.415 0.000 0.802 390 P CB 0.958 32.096 31.700 -0.936 0.000 1.035 391 E N -1.377 118.787 120.200 -0.060 0.000 2.714 391 E HA 0.166 4.514 4.350 -0.002 0.000 0.219 391 E C 0.116 176.751 176.600 0.058 0.000 0.979 391 E CA -0.025 56.370 56.400 -0.008 0.000 1.092 391 E CB 0.996 30.690 29.700 -0.009 0.000 1.049 391 E HN 0.393 nan 8.360 nan 0.000 0.487 392 T N -0.456 114.173 114.554 0.125 0.000 2.778 392 T HA 0.547 4.896 4.350 -0.002 0.000 0.293 392 T C -1.478 173.367 174.700 0.242 0.000 1.144 392 T CA -0.582 61.601 62.100 0.138 0.000 1.010 392 T CB 0.963 69.901 68.868 0.117 0.000 1.325 392 T HN -0.048 nan 8.240 nan 0.000 0.515 393 L N 2.490 123.714 121.223 0.002 0.000 2.344 393 L HA 0.561 4.899 4.340 -0.002 0.000 0.272 393 L C -1.954 174.723 176.870 -0.322 0.000 1.035 393 L CA -2.136 52.590 54.840 -0.189 0.000 0.807 393 L CB 1.425 43.212 42.059 -0.452 0.000 1.237 393 L HN 0.538 nan 8.230 nan 0.000 0.442 394 P HA 0.176 nan 4.420 nan 0.000 0.274 394 P C -0.877 176.154 177.300 -0.449 0.000 1.231 394 P CA -0.489 62.178 63.100 -0.722 0.000 0.790 394 P CB 0.750 31.777 31.700 -1.121 0.000 0.951 395 S N 0.068 115.583 115.700 -0.307 0.000 2.576 395 S HA 0.323 4.792 4.470 -0.002 0.000 0.276 395 S C 0.132 174.597 174.600 -0.226 0.000 1.339 395 S CA -0.426 57.641 58.200 -0.221 0.000 1.039 395 S CB 0.299 63.393 63.200 -0.177 0.000 0.902 395 S HN 0.216 nan 8.310 nan 0.000 0.516 396 V N 1.618 121.434 119.914 -0.164 0.000 2.735 396 V HA 0.305 4.424 4.120 -0.002 0.000 0.310 396 V C 0.169 176.227 176.094 -0.060 0.000 1.061 396 V CA -1.063 61.154 62.300 -0.139 0.000 0.913 396 V CB 1.810 33.546 31.823 -0.144 0.000 1.005 396 V HN 1.104 nan 8.190 nan 0.000 0.428 397 C N 3.947 123.235 119.300 -0.019 0.000 2.648 397 C HA 0.103 4.562 4.460 -0.002 0.000 0.419 397 C C 1.813 176.797 174.990 -0.010 0.000 1.352 397 C CA -0.192 58.843 59.018 0.027 0.000 1.816 397 C CB -0.649 27.171 27.740 0.134 0.000 2.598 397 C HN 0.915 nan 8.230 nan 0.000 0.598 398 N N 3.282 121.904 118.700 -0.131 0.000 2.521 398 N HA -0.063 4.675 4.740 -0.002 0.000 0.188 398 N C 1.001 176.615 175.510 0.173 0.000 1.146 398 N CA 0.661 53.680 53.050 -0.052 0.000 0.893 398 N CB 0.103 38.462 38.487 -0.214 0.000 0.975 398 N HN 0.802 nan 8.380 nan 0.000 0.451 399 M N 0.019 119.778 119.600 0.266 0.000 2.749 399 M HA 0.045 4.523 4.480 -0.002 0.000 0.240 399 M C 2.031 178.320 176.300 -0.019 0.000 1.285 399 M CA 1.173 56.593 55.300 0.199 0.000 1.267 399 M CB -0.594 32.183 32.600 0.294 0.000 1.184 399 M HN -0.012 nan 8.290 nan 0.000 0.526 400 S N -0.561 115.188 115.700 0.081 0.000 2.481 400 S HA -0.063 4.406 4.470 -0.002 0.000 0.231 400 S C 0.645 175.229 174.600 -0.027 0.000 0.996 400 S CA 0.780 59.004 58.200 0.039 0.000 0.942 400 S CB -0.383 62.868 63.200 0.085 0.000 0.768 400 S HN 0.637 nan 8.310 nan 0.000 0.520 401 Q N -0.456 119.316 119.800 -0.046 0.000 2.489 401 Q HA -0.149 4.190 4.340 -0.002 0.000 0.259 401 Q C -0.467 175.568 176.000 0.058 0.000 0.934 401 Q CA 1.068 56.874 55.803 0.005 0.000 1.131 401 Q CB -2.658 26.094 28.738 0.023 0.000 1.472 401 Q HN 0.743 nan 8.270 nan 0.000 0.560 402 I N 0.427 120.985 120.570 -0.020 0.000 2.603 402 I HA 0.363 4.531 4.170 -0.002 0.000 0.300 402 I C -2.080 173.913 176.117 -0.207 0.000 1.017 402 I CA -2.593 58.614 61.300 -0.155 0.000 1.098 402 I CB 1.691 39.473 38.000 -0.363 0.000 1.279 402 I HN -0.298 nan 8.210 nan 0.000 0.437 403 P HA -0.042 nan 4.420 nan 0.000 0.264 403 P C -0.742 176.535 177.300 -0.038 0.000 1.173 403 P CA 0.262 63.183 63.100 -0.300 0.000 0.761 403 P CB 0.266 31.691 31.700 -0.459 0.000 0.794 404 L N 3.640 124.836 121.223 -0.046 0.000 2.456 404 L HA 0.201 4.540 4.340 -0.002 0.000 0.277 404 L C 0.755 177.655 176.870 0.049 0.000 1.124 404 L CA -0.026 54.839 54.840 0.041 0.000 0.880 404 L CB -0.322 41.734 42.059 -0.004 0.000 1.192 404 L HN 0.204 nan 8.230 nan 0.000 0.463 405 V N 0.596 120.583 119.914 0.120 0.000 3.155 405 V HA 1.097 5.215 4.120 -0.002 0.000 0.313 405 V C -0.001 176.153 176.094 0.099 0.000 1.162 405 V CA -0.223 62.145 62.300 0.114 0.000 1.048 405 V CB 1.762 33.687 31.823 0.169 0.000 1.092 405 V HN 0.699 nan 8.190 nan 0.000 0.447 406 G N -0.528 108.330 108.800 0.097 0.000 2.706 406 G HA2 0.576 4.534 3.960 -0.002 0.000 0.307 406 G HA3 0.576 4.534 3.960 -0.002 0.000 0.307 406 G C -1.441 173.502 174.900 0.072 0.000 1.307 406 G CA -0.324 44.809 45.100 0.055 0.000 0.790 406 G HN 1.178 nan 8.290 nan 0.000 0.503 407 V N 2.942 122.831 119.914 -0.041 0.000 2.432 407 V HA 0.433 4.551 4.120 -0.002 0.000 0.271 407 V C -1.625 174.334 176.094 -0.225 0.000 1.046 407 V CA -0.894 61.275 62.300 -0.219 0.000 0.945 407 V CB 1.114 32.798 31.823 -0.232 0.000 0.992 407 V HN 0.612 nan 8.190 nan 0.000 0.471 408 P HA 0.630 nan 4.420 nan 0.000 0.301 408 P C 0.386 177.528 177.300 -0.263 0.000 1.309 408 P CA 0.486 63.487 63.100 -0.165 0.000 0.782 408 P CB 1.447 32.995 31.700 -0.253 0.000 1.282 409 G N -0.008 108.685 108.800 -0.179 0.000 2.512 409 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.240 409 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.240 409 G C 0.522 175.360 174.900 -0.102 0.000 1.246 409 G CA 0.526 45.516 45.100 -0.183 0.000 0.919 409 G HN 0.409 nan 8.290 nan 0.000 0.577 410 D N 0.254 120.592 120.400 -0.102 0.000 2.182 410 D HA -0.007 4.631 4.640 -0.002 0.000 0.201 410 D C 1.553 177.841 176.300 -0.020 0.000 0.986 410 D CA 1.752 55.720 54.000 -0.054 0.000 0.847 410 D CB -0.005 40.765 40.800 -0.049 0.000 0.942 410 D HN 0.417 nan 8.370 nan 0.000 0.467 411 D N -0.995 119.382 120.400 -0.039 0.000 2.559 411 D HA -0.021 4.618 4.640 -0.002 0.000 0.234 411 D C -0.523 175.784 176.300 0.011 0.000 1.226 411 D CA -0.734 53.253 54.000 -0.021 0.000 0.830 411 D CB -0.457 40.302 40.800 -0.067 0.000 1.028 411 D HN 0.023 nan 8.370 nan 0.000 0.492 412 W N 2.045 123.260 121.300 -0.143 0.000 2.550 412 W HA 0.002 4.661 4.660 -0.002 0.000 0.339 412 W C -0.305 176.159 176.519 -0.093 0.000 1.174 412 W CA 0.705 57.969 57.345 -0.136 0.000 1.243 412 W CB -0.211 29.178 29.460 -0.119 0.000 1.172 412 W HN 0.069 nan 8.180 nan 0.000 0.566 413 N N 6.529 124.892 118.700 -0.561 0.000 2.503 413 N HA 0.456 5.194 4.740 -0.002 0.000 0.287 413 N C -2.125 173.019 175.510 -0.610 0.000 1.096 413 N CA -0.687 51.974 53.050 -0.650 0.000 0.936 413 N CB 0.907 39.221 38.487 -0.287 0.000 1.570 413 N HN 0.442 nan 8.380 nan 0.000 0.504 414 I N 1.636 121.774 120.570 -0.720 0.000 2.569 414 I HA 0.541 4.710 4.170 -0.002 0.000 0.290 414 I C -1.544 174.393 176.117 -0.300 0.000 1.088 414 I CA -0.498 60.567 61.300 -0.393 0.000 1.047 414 I CB 1.717 39.532 38.000 -0.308 0.000 1.237 414 I HN 0.652 nan 8.210 nan 0.000 0.421 415 E N 6.298 126.407 120.200 -0.153 0.000 2.263 415 E HA 0.558 4.906 4.350 -0.002 0.000 0.268 415 E C -2.065 174.428 176.600 -0.178 0.000 0.884 415 E CA -0.546 55.712 56.400 -0.237 0.000 0.766 415 E CB 2.061 31.567 29.700 -0.324 0.000 1.196 415 E HN 0.347 nan 8.360 nan 0.000 0.416 416 V N 4.982 124.747 119.914 -0.250 0.000 2.483 416 V HA 0.477 4.596 4.120 -0.002 0.000 0.295 416 V C -0.679 175.284 176.094 -0.219 0.000 1.035 416 V CA -0.532 61.726 62.300 -0.069 0.000 0.896 416 V CB 0.932 32.725 31.823 -0.051 0.000 0.986 416 V HN 0.638 nan 8.190 nan 0.000 0.447 417 F N 2.494 122.554 119.950 0.183 0.000 2.347 417 F HA 0.525 5.051 4.527 -0.002 0.000 0.366 417 F C 0.773 176.751 175.800 0.297 0.000 1.107 417 F CA -0.054 58.075 58.000 0.215 0.000 1.058 417 F CB 1.553 40.685 39.000 0.220 0.000 1.236 417 F HN 0.425 nan 8.300 nan 0.000 0.456 418 S N 3.423 119.313 115.700 0.318 0.000 2.722 418 S HA 0.818 5.286 4.470 -0.002 0.000 0.292 418 S C -1.333 173.405 174.600 0.231 0.000 1.135 418 S CA -0.674 57.678 58.200 0.253 0.000 1.003 418 S CB 2.007 65.340 63.200 0.222 0.000 1.067 418 S HN 0.479 nan 8.310 nan 0.000 0.546 419 L N 1.687 123.002 121.223 0.154 0.000 2.676 419 L HA 0.383 4.721 4.340 -0.002 0.000 0.262 419 L C -1.537 175.444 176.870 0.185 0.000 0.932 419 L CA -0.125 54.823 54.840 0.180 0.000 0.932 419 L CB 1.791 43.976 42.059 0.210 0.000 1.355 419 L HN 0.513 nan 8.230 nan 0.000 0.421 420 E N 3.502 123.806 120.200 0.174 0.000 2.194 420 E HA 0.308 4.657 4.350 -0.002 0.000 0.284 420 E C -1.275 175.495 176.600 0.285 0.000 1.035 420 E CA -0.251 56.265 56.400 0.193 0.000 0.836 420 E CB 1.132 30.901 29.700 0.117 0.000 1.070 420 E HN 0.604 nan 8.360 nan 0.000 0.401 421 H N 3.298 122.527 119.070 0.264 0.000 3.017 421 H HA 0.165 4.719 4.556 -0.002 0.000 0.340 421 H C -0.619 174.893 175.328 0.307 0.000 1.014 421 H CA -0.456 55.753 56.048 0.269 0.000 1.341 421 H CB 0.351 30.260 29.762 0.246 0.000 1.739 421 H HN 0.291 nan 8.280 nan 0.000 0.506 422 N N 3.954 122.494 118.700 -0.266 0.000 2.714 422 N HA -0.182 4.557 4.740 -0.002 0.000 0.252 422 N C 1.039 176.551 175.510 0.003 0.000 1.014 422 N CA 1.874 54.823 53.050 -0.169 0.000 0.735 422 N CB -1.288 37.045 38.487 -0.257 0.000 0.924 422 N HN 1.246 nan 8.380 nan 0.000 0.540 423 G N -1.204 107.616 108.800 0.033 0.000 2.148 423 G HA2 -0.370 3.588 3.960 -0.002 0.000 0.254 423 G HA3 -0.370 3.588 3.960 -0.002 0.000 0.254 423 G C 0.069 174.989 174.900 0.033 0.000 0.981 423 G CA 0.685 45.805 45.100 0.033 0.000 0.670 423 G HN 0.795 nan 8.290 nan 0.000 0.528 424 R N -0.760 119.785 120.500 0.076 0.000 2.750 424 R HA 0.731 5.069 4.340 -0.002 0.000 0.281 424 R C -0.998 175.252 176.300 -0.084 0.000 0.972 424 R CA -1.087 54.981 56.100 -0.054 0.000 0.912 424 R CB 1.065 31.268 30.300 -0.163 0.000 1.187 424 R HN 0.289 nan 8.270 nan 0.000 0.464 425 L N 4.205 125.286 121.223 -0.237 0.000 2.264 425 L HA 0.424 4.762 4.340 -0.002 0.000 0.289 425 L C -1.685 174.843 176.870 -0.570 0.000 1.044 425 L CA -0.107 54.575 54.840 -0.263 0.000 0.807 425 L CB 0.749 42.685 42.059 -0.206 0.000 1.192 425 L HN 0.568 nan 8.230 nan 0.000 0.425 426 Y N 3.344 123.353 120.300 -0.485 0.000 2.446 426 Y HA 0.572 5.121 4.550 -0.002 0.000 0.338 426 Y C -0.411 174.919 175.900 -0.950 0.000 1.055 426 Y CA -0.529 57.154 58.100 -0.695 0.000 1.101 426 Y CB 1.580 39.622 38.460 -0.697 0.000 1.221 426 Y HN 0.591 nan 8.280 nan 0.000 0.460 427 H N 1.531 120.298 119.070 -0.505 0.000 2.589 427 H HA 0.516 5.071 4.556 -0.003 0.000 0.351 427 H C -1.573 173.359 175.328 -0.661 0.000 1.074 427 H CA -0.782 55.026 56.048 -0.400 0.000 1.203 427 H CB 1.432 31.082 29.762 -0.187 0.000 1.558 427 H HN 0.415 nan 8.280 nan 0.000 0.522 428 F N -0.118 119.968 119.950 0.227 0.000 2.546 428 F HA 0.374 4.900 4.527 -0.002 0.000 0.320 428 F C 1.398 177.370 175.800 0.287 0.000 1.076 428 F CA -0.889 57.235 58.000 0.208 0.000 0.928 428 F CB 1.823 40.918 39.000 0.159 0.000 1.189 428 F HN 0.744 nan 8.300 nan 0.000 0.465 429 G N 0.136 109.200 108.800 0.440 0.000 2.920 429 G HA2 0.306 4.265 3.960 -0.002 0.000 0.208 429 G HA3 0.306 4.265 3.960 -0.002 0.000 0.208 429 G C -0.104 175.059 174.900 0.439 0.000 1.159 429 G CA 0.686 46.020 45.100 0.389 0.000 0.784 429 G HN 0.657 nan 8.290 nan 0.000 0.535 430 S N -2.126 113.798 115.700 0.374 0.000 2.587 430 S HA 0.313 4.782 4.470 -0.002 0.000 0.269 430 S C 0.344 174.525 174.600 -0.698 0.000 1.154 430 S CA -0.203 57.975 58.200 -0.036 0.000 0.824 430 S CB 1.615 64.911 63.200 0.160 0.000 1.118 430 S HN 0.048 nan 8.310 nan 0.000 0.462 431 E N 0.256 119.577 120.200 -1.465 0.000 2.150 431 E HA -0.083 4.266 4.350 -0.002 0.000 0.193 431 E C 1.413 177.775 176.600 -0.397 0.000 0.985 431 E CA 1.567 57.342 56.400 -1.042 0.000 0.814 431 E CB -0.208 29.043 29.700 -0.747 0.000 0.752 431 E HN 0.532 nan 8.360 nan 0.000 0.466 432 V N 1.525 121.081 119.914 -0.597 0.000 2.379 432 V HA -0.213 3.905 4.120 -0.002 0.000 0.245 432 V C 1.898 177.774 176.094 -0.363 0.000 1.044 432 V CA 1.880 63.767 62.300 -0.687 0.000 1.036 432 V CB -0.490 30.048 31.823 -2.142 0.000 0.664 432 V HN 0.282 nan 8.190 nan 0.000 0.453 433 D N 0.077 120.307 120.400 -0.282 0.000 2.123 433 D HA -0.202 4.436 4.640 -0.002 0.000 0.196 433 D C 2.308 178.369 176.300 -0.399 0.000 0.992 433 D CA 1.546 55.516 54.000 -0.050 0.000 0.833 433 D CB -0.108 40.846 40.800 0.257 0.000 0.954 433 D HN 0.356 nan 8.370 nan 0.000 0.455 434 R N -0.296 119.900 120.500 -0.506 0.000 2.081 434 R HA -0.169 4.170 4.340 -0.002 0.000 0.235 434 R C 2.273 178.341 176.300 -0.387 0.000 1.131 434 R CA 1.311 56.869 56.100 -0.903 0.000 0.960 434 R CB -0.442 29.689 30.300 -0.283 0.000 0.856 434 R HN 0.208 nan 8.270 nan 0.000 0.436 435 W N 0.595 121.728 121.300 -0.278 0.000 2.335 435 W HA -0.234 4.424 4.660 -0.003 0.000 0.311 435 W C 1.725 178.201 176.519 -0.072 0.000 1.213 435 W CA 1.674 58.951 57.345 -0.113 0.000 1.274 435 W CB -0.441 29.053 29.460 0.056 0.000 1.148 435 W HN -0.112 nan 8.180 nan 0.000 0.498 436 V N 0.894 120.812 119.914 0.007 0.000 2.332 436 V HA -0.336 3.783 4.120 -0.002 0.000 0.248 436 V C 2.101 178.061 176.094 -0.224 0.000 1.055 436 V CA 2.151 64.358 62.300 -0.155 0.000 1.038 436 V CB -1.340 30.501 31.823 0.030 0.000 0.651 436 V HN 0.308 nan 8.190 nan 0.000 0.450 437 F N 0.858 120.522 119.950 -0.475 0.000 2.065 437 F HA -0.285 4.241 4.527 -0.003 0.000 0.298 437 F C 2.573 178.229 175.800 -0.240 0.000 1.112 437 F CA 2.203 59.965 58.000 -0.397 0.000 1.212 437 F CB -0.197 38.435 39.000 -0.613 0.000 0.975 437 F HN 0.149 nan 8.300 nan 0.000 0.476 438 Q N -0.569 119.173 119.800 -0.098 0.000 2.369 438 Q HA -0.163 4.176 4.340 -0.002 0.000 0.206 438 Q C 2.021 177.851 176.000 -0.283 0.000 0.963 438 Q CA 0.716 56.426 55.803 -0.155 0.000 0.894 438 Q CB -0.142 28.538 28.738 -0.096 0.000 0.965 438 Q HN 0.518 nan 8.270 nan 0.000 0.475 439 Q N 0.330 119.877 119.800 -0.422 0.000 2.291 439 Q HA -0.096 4.243 4.340 -0.002 0.000 0.205 439 Q C 0.121 175.966 176.000 -0.258 0.000 0.970 439 Q CA 1.025 56.562 55.803 -0.442 0.000 0.876 439 Q CB 0.289 28.619 28.738 -0.680 0.000 0.935 439 Q HN 0.182 nan 8.270 nan 0.000 0.455 440 D N -1.418 118.855 120.400 -0.211 0.000 3.118 440 D HA 0.108 4.746 4.640 -0.002 0.000 0.259 440 D C -2.097 174.001 176.300 -0.336 0.000 1.292 440 D CA -1.232 52.633 54.000 -0.224 0.000 0.784 440 D CB 0.785 41.462 40.800 -0.205 0.000 1.413 440 D HN -0.138 nan 8.370 nan 0.000 0.583 441 P HA -0.131 nan 4.420 nan 0.000 0.218 441 P C 1.682 178.736 177.300 -0.411 0.000 1.149 441 P CA 0.316 63.040 63.100 -0.626 0.000 0.817 441 P CB 0.513 31.913 31.700 -0.500 0.000 0.785 442 V N 0.185 119.942 119.914 -0.262 0.000 2.568 442 V HA -0.251 3.868 4.120 -0.002 0.000 0.253 442 V C 2.684 178.620 176.094 -0.264 0.000 1.072 442 V CA 2.243 64.431 62.300 -0.186 0.000 1.084 442 V CB -1.066 30.676 31.823 -0.135 0.000 0.676 442 V HN 0.055 nan 8.190 nan 0.000 0.469 443 Q N -1.011 118.501 119.800 -0.480 0.000 2.230 443 Q HA -0.123 4.216 4.340 -0.002 0.000 0.202 443 Q C 1.460 177.084 176.000 -0.627 0.000 0.963 443 Q CA 2.140 57.524 55.803 -0.698 0.000 0.866 443 Q CB -0.128 27.898 28.738 -1.188 0.000 0.931 443 Q HN 0.866 nan 8.270 nan 0.000 0.452 444 Y N -1.424 118.772 120.300 -0.173 0.000 2.423 444 Y HA 0.124 4.672 4.550 -0.003 0.000 0.257 444 Y C 1.931 177.958 175.900 0.212 0.000 1.087 444 Y CA 0.014 58.111 58.100 -0.005 0.000 1.258 444 Y CB 0.224 38.619 38.460 -0.107 0.000 1.237 444 Y HN 0.161 nan 8.280 nan 0.000 0.517 445 Q N 0.397 120.312 119.800 0.192 0.000 2.167 445 Q HA -0.093 4.245 4.340 -0.002 0.000 0.202 445 Q C 0.393 176.760 176.000 0.611 0.000 0.970 445 Q CA 1.490 57.565 55.803 0.454 0.000 0.855 445 Q CB -0.212 28.743 28.738 0.361 0.000 0.911 445 Q HN 0.293 nan 8.270 nan 0.000 0.438 446 N N 0.370 119.315 118.700 0.409 0.000 2.214 446 N HA 0.013 4.752 4.740 -0.002 0.000 0.214 446 N C -0.512 175.186 175.510 0.313 0.000 1.132 446 N CA -0.017 53.233 53.050 0.333 0.000 0.856 446 N CB 0.176 38.792 38.487 0.215 0.000 1.020 446 N HN 0.348 nan 8.380 nan 0.000 0.509 447 H N 1.144 120.417 119.070 0.338 0.000 2.815 447 H HA 0.155 4.709 4.556 -0.002 0.000 0.350 447 H C -0.419 175.074 175.328 0.275 0.000 1.080 447 H CA 0.490 56.728 56.048 0.316 0.000 1.433 447 H CB 0.769 30.784 29.762 0.422 0.000 1.432 447 H HN -0.059 nan 8.280 nan 0.000 0.592 448 M N 5.153 124.513 119.600 -0.400 0.000 2.167 448 M HA 0.108 4.587 4.480 -0.002 0.000 0.333 448 M C 0.200 176.357 176.300 -0.237 0.000 1.030 448 M CA -1.050 54.135 55.300 -0.192 0.000 0.963 448 M CB 1.445 33.984 32.600 -0.103 0.000 1.589 448 M HN 0.657 nan 8.290 nan 0.000 0.431 449 N N 2.727 121.441 118.700 0.023 0.000 2.327 449 N HA 0.183 4.921 4.740 -0.002 0.000 0.257 449 N C 0.474 176.029 175.510 0.076 0.000 1.281 449 N CA -0.351 52.771 53.050 0.120 0.000 0.942 449 N CB 0.814 39.380 38.487 0.131 0.000 1.199 449 N HN 0.832 nan 8.380 nan 0.000 0.532 450 I N -0.349 120.286 120.570 0.109 0.000 2.439 450 I HA -0.165 4.003 4.170 -0.002 0.000 0.251 450 I C 1.209 177.351 176.117 0.043 0.000 1.139 450 I CA 0.777 62.143 61.300 0.110 0.000 1.438 450 I CB 0.106 38.214 38.000 0.179 0.000 1.085 450 I HN 0.375 nan 8.210 nan 0.000 0.427 451 V N 0.900 120.816 119.914 0.003 0.000 2.379 451 V HA -0.231 3.888 4.120 -0.002 0.000 0.245 451 V C 2.058 178.193 176.094 0.068 0.000 1.044 451 V CA 1.808 64.108 62.300 -0.000 0.000 1.036 451 V CB -0.802 30.978 31.823 -0.071 0.000 0.664 451 V HN 0.399 nan 8.190 nan 0.000 0.453 452 D N 0.359 120.776 120.400 0.027 0.000 2.133 452 D HA -0.188 4.451 4.640 -0.002 0.000 0.195 452 D C 2.378 178.685 176.300 0.013 0.000 0.997 452 D CA 1.410 55.415 54.000 0.008 0.000 0.840 452 D CB -0.236 40.552 40.800 -0.021 0.000 0.947 452 D HN 0.420 nan 8.370 nan 0.000 0.452 453 R N -0.411 120.096 120.500 0.012 0.000 2.081 453 R HA -0.097 4.242 4.340 -0.002 0.000 0.235 453 R C 2.341 178.626 176.300 -0.024 0.000 1.131 453 R CA 0.666 56.749 56.100 -0.028 0.000 0.960 453 R CB -0.517 29.743 30.300 -0.066 0.000 0.856 453 R HN 0.160 nan 8.270 nan 0.000 0.436 454 F N 1.594 121.452 119.950 -0.154 0.000 2.095 454 F HA -0.176 4.350 4.527 -0.002 0.000 0.298 454 F C 1.902 177.650 175.800 -0.087 0.000 1.104 454 F CA 1.496 59.416 58.000 -0.133 0.000 1.232 454 F CB -0.133 38.808 39.000 -0.098 0.000 0.987 454 F HN -0.088 nan 8.300 nan 0.000 0.475 455 L N -0.591 120.675 121.223 0.070 0.000 2.156 455 L HA -0.092 4.246 4.340 -0.002 0.000 0.208 455 L C 2.476 179.298 176.870 -0.081 0.000 1.095 455 L CA 0.933 55.760 54.840 -0.022 0.000 0.770 455 L CB -0.869 41.213 42.059 0.039 0.000 0.914 455 L HN 0.204 nan 8.230 nan 0.000 0.439 456 A N -0.667 122.113 122.820 -0.066 0.000 2.208 456 A HA 0.273 4.591 4.320 -0.002 0.000 0.209 456 A C 1.725 179.257 177.584 -0.087 0.000 1.161 456 A CA 0.832 52.830 52.037 -0.065 0.000 0.782 456 A CB -0.282 18.692 19.000 -0.043 0.000 0.816 456 A HN 0.512 nan 8.150 nan 0.000 0.477 457 G N -1.308 107.409 108.800 -0.139 0.000 2.176 457 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.232 457 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.232 457 G C 0.680 175.512 174.900 -0.113 0.000 0.986 457 G CA 0.445 45.462 45.100 -0.139 0.000 0.643 457 G HN 0.518 nan 8.290 nan 0.000 0.522 458 Q N -0.524 119.208 119.800 -0.114 0.000 2.435 458 Q HA 0.296 4.635 4.340 -0.002 0.000 0.207 458 Q C 0.871 176.791 176.000 -0.135 0.000 0.956 458 Q CA 0.668 56.419 55.803 -0.086 0.000 0.917 458 Q CB 0.417 29.113 28.738 -0.070 0.000 0.997 458 Q HN 0.683 nan 8.270 nan 0.000 0.497 459 I N 1.803 122.254 120.570 -0.198 0.000 2.382 459 I HA 0.207 4.375 4.170 -0.002 0.000 0.285 459 I C -0.647 175.419 176.117 -0.086 0.000 1.007 459 I CA -0.619 60.586 61.300 -0.159 0.000 1.142 459 I CB 1.196 39.111 38.000 -0.142 0.000 1.289 459 I HN -0.078 nan 8.210 nan 0.000 0.453 460 Q N 6.498 126.303 119.800 0.007 0.000 2.337 460 Q HA 0.532 4.871 4.340 -0.002 0.000 0.270 460 Q C -2.366 173.669 176.000 0.059 0.000 1.043 460 Q CA -1.812 53.993 55.803 0.004 0.000 0.794 460 Q CB 2.353 31.093 28.738 0.002 0.000 1.281 460 Q HN 0.334 nan 8.270 nan 0.000 0.446 461 P HA 0.176 nan 4.420 nan 0.000 0.271 461 P C -0.195 177.098 177.300 -0.011 0.000 1.233 461 P CA -0.297 62.809 63.100 0.010 0.000 0.789 461 P CB 0.590 32.309 31.700 0.031 0.000 0.951 462 M N 1.707 121.234 119.600 -0.121 0.000 3.706 462 M HA 0.108 4.586 4.480 -0.002 0.000 0.204 462 M C -0.578 175.724 176.300 0.003 0.000 1.455 462 M CA 0.166 55.254 55.300 -0.355 0.000 1.659 462 M CB -1.179 31.079 32.600 -0.570 0.000 1.076 462 M HN 0.472 nan 8.290 nan 0.000 0.577 463 T N -3.065 111.649 114.554 0.266 0.000 2.865 463 T HA 0.373 4.722 4.350 -0.002 0.000 0.294 463 T C 0.864 175.758 174.700 0.323 0.000 1.119 463 T CA -1.023 61.259 62.100 0.302 0.000 1.007 463 T CB 1.311 70.268 68.868 0.148 0.000 1.225 463 T HN 0.354 nan 8.240 nan 0.000 0.515 464 L N 0.394 121.727 121.223 0.184 0.000 2.043 464 L HA -0.119 4.219 4.340 -0.002 0.000 0.212 464 L C 2.948 179.888 176.870 0.117 0.000 1.075 464 L CA 2.108 57.011 54.840 0.106 0.000 0.752 464 L CB -0.372 41.716 42.059 0.049 0.000 0.891 464 L HN 0.954 nan 8.230 nan 0.000 0.432 465 E N -0.405 119.857 120.200 0.102 0.000 2.077 465 E HA -0.208 4.140 4.350 -0.002 0.000 0.193 465 E C 2.071 178.760 176.600 0.148 0.000 0.989 465 E CA 1.212 57.670 56.400 0.097 0.000 0.800 465 E CB -0.184 29.558 29.700 0.069 0.000 0.746 465 E HN 0.515 nan 8.360 nan 0.000 0.452 466 G N 0.622 109.526 108.800 0.172 0.000 2.418 466 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.217 466 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.217 466 G C 1.658 176.720 174.900 0.269 0.000 1.158 466 G CA 0.936 46.156 45.100 0.200 0.000 0.771 466 G HN 0.421 nan 8.290 nan 0.000 0.545 467 A N 0.577 123.572 122.820 0.291 0.000 1.902 467 A HA 0.074 4.392 4.320 -0.002 0.000 0.217 467 A C 2.441 180.237 177.584 0.353 0.000 1.181 467 A CA 1.340 53.560 52.037 0.305 0.000 0.623 467 A CB -0.422 18.677 19.000 0.164 0.000 0.818 467 A HN 0.355 nan 8.150 nan 0.000 0.443 468 L N -1.036 120.358 121.223 0.286 0.000 2.046 468 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 468 L C 2.592 179.722 176.870 0.433 0.000 1.077 468 L CA 1.902 56.950 54.840 0.346 0.000 0.747 468 L CB -0.342 41.808 42.059 0.151 0.000 0.896 468 L HN 0.352 nan 8.230 nan 0.000 0.432 469 K N -0.753 119.841 120.400 0.323 0.000 2.057 469 K HA -0.242 4.077 4.320 -0.002 0.000 0.207 469 K C 2.175 178.954 176.600 0.299 0.000 1.049 469 K CA 1.362 57.823 56.287 0.290 0.000 0.931 469 K CB -0.275 32.356 32.500 0.219 0.000 0.714 469 K HN 0.174 nan 8.250 nan 0.000 0.440 470 Y N 0.528 120.951 120.300 0.205 0.000 2.224 470 Y HA -0.150 4.399 4.550 -0.003 0.000 0.289 470 Y C 1.641 177.655 175.900 0.190 0.000 1.146 470 Y CA 1.662 59.870 58.100 0.180 0.000 1.182 470 Y CB 0.026 38.597 38.460 0.185 0.000 0.983 470 Y HN 0.023 nan 8.280 nan 0.000 0.524 471 M N -0.802 118.994 119.600 0.327 0.000 2.630 471 M HA 0.052 4.531 4.480 -0.002 0.000 0.254 471 M C 1.485 177.853 176.300 0.112 0.000 1.092 471 M CA 1.339 56.786 55.300 0.246 0.000 1.087 471 M CB -0.129 32.739 32.600 0.447 0.000 1.453 471 M HN 0.569 nan 8.290 nan 0.000 0.509 472 G N 0.194 109.062 108.800 0.113 0.000 2.163 472 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.213 472 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.213 472 G C -0.109 174.850 174.900 0.099 0.000 0.991 472 G CA -0.730 44.382 45.100 0.020 0.000 0.653 472 G HN 0.355 nan 8.290 nan 0.000 0.518 473 F N 1.074 121.260 119.950 0.393 0.000 2.538 473 F HA 0.413 4.939 4.527 -0.003 0.000 0.371 473 F C 1.725 177.671 175.800 0.243 0.000 1.087 473 F CA 0.728 58.962 58.000 0.391 0.000 1.250 473 F CB 0.885 40.039 39.000 0.256 0.000 1.110 473 F HN 0.111 nan 8.300 nan 0.000 0.570 474 Q N 1.069 121.108 119.800 0.399 0.000 2.189 474 Q HA 0.172 4.510 4.340 -0.002 0.000 0.223 474 Q C -0.205 175.921 176.000 0.210 0.000 0.828 474 Q CA -0.097 55.850 55.803 0.240 0.000 0.967 474 Q CB 0.844 29.680 28.738 0.163 0.000 1.139 474 Q HN 0.706 nan 8.270 nan 0.000 0.497 475 S N -1.970 113.880 115.700 0.250 0.000 2.611 475 S HA 0.348 4.817 4.470 -0.002 0.000 0.268 475 S C 0.369 175.057 174.600 0.148 0.000 1.156 475 S CA -0.787 57.515 58.200 0.170 0.000 0.817 475 S CB 0.239 63.526 63.200 0.145 0.000 1.122 475 S HN 0.110 nan 8.310 nan 0.000 0.466 476 I N 0.949 121.569 120.570 0.083 0.000 2.286 476 I HA -0.131 4.037 4.170 -0.002 0.000 0.248 476 I C 2.305 178.436 176.117 0.024 0.000 1.115 476 I CA 1.487 62.804 61.300 0.030 0.000 1.392 476 I CB -0.610 37.397 38.000 0.012 0.000 1.065 476 I HN 0.699 nan 8.210 nan 0.000 0.418 477 E N 1.113 121.351 120.200 0.064 0.000 2.204 477 E HA -0.208 4.140 4.350 -0.002 0.000 0.195 477 E C 1.981 178.637 176.600 0.093 0.000 0.990 477 E CA 0.994 57.435 56.400 0.069 0.000 0.821 477 E CB -0.164 29.593 29.700 0.095 0.000 0.750 477 E HN 0.496 nan 8.360 nan 0.000 0.477 478 E N -0.162 120.142 120.200 0.174 0.000 2.204 478 E HA -0.054 4.294 4.350 -0.002 0.000 0.194 478 E C 0.281 176.968 176.600 0.144 0.000 0.989 478 E CA 0.289 56.862 56.400 0.289 0.000 0.824 478 E CB 0.005 30.062 29.700 0.595 0.000 0.756 478 E HN 0.289 nan 8.360 nan 0.000 0.477 479 M N 0.980 120.514 119.600 -0.109 0.000 2.238 479 M HA 0.108 4.587 4.480 -0.002 0.000 0.347 479 M C 0.722 176.812 176.300 -0.350 0.000 1.173 479 M CA -0.250 54.741 55.300 -0.515 0.000 1.147 479 M CB 0.851 33.068 32.600 -0.638 0.000 1.547 479 M HN -0.028 nan 8.290 nan 0.000 0.455 480 G N 3.036 111.571 108.800 -0.440 0.000 2.491 480 G HA2 0.288 4.247 3.960 -0.002 0.000 0.238 480 G HA3 0.288 4.247 3.960 -0.002 0.000 0.238 480 G C -0.502 174.178 174.900 -0.366 0.000 1.277 480 G CA -0.507 44.342 45.100 -0.418 0.000 0.851 480 G HN 0.806 nan 8.290 nan 0.000 0.573 481 K N 0.475 120.692 120.400 -0.304 0.000 2.372 481 K HA 0.410 4.729 4.320 -0.002 0.000 0.251 481 K C -1.020 175.412 176.600 -0.281 0.000 1.055 481 K CA -1.004 55.121 56.287 -0.270 0.000 0.879 481 K CB 1.585 33.992 32.500 -0.155 0.000 1.384 481 K HN 0.401 nan 8.250 nan 0.000 0.465 482 D N 0.034 120.263 120.400 -0.285 0.000 2.425 482 D HA 0.024 4.663 4.640 -0.002 0.000 0.247 482 D C 0.873 177.107 176.300 -0.110 0.000 1.147 482 D CA 0.296 54.174 54.000 -0.204 0.000 0.879 482 D CB 1.516 41.949 40.800 -0.610 0.000 1.179 482 D HN 0.619 nan 8.370 nan 0.000 0.456 483 A N 4.251 127.041 122.820 -0.050 0.000 1.940 483 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 483 A C 1.403 178.830 177.584 -0.261 0.000 1.176 483 A CA 1.401 53.326 52.037 -0.187 0.000 0.631 483 A CB -0.456 18.384 19.000 -0.266 0.000 0.814 483 A HN 0.778 nan 8.150 nan 0.000 0.446 484 H N -0.444 118.639 119.070 0.023 0.000 2.505 484 H HA 0.194 4.748 4.556 -0.003 0.000 0.289 484 H C -0.453 174.896 175.328 0.034 0.000 1.052 484 H CA 0.029 56.109 56.048 0.053 0.000 1.156 484 H CB 0.190 30.036 29.762 0.140 0.000 1.507 484 H HN 0.346 nan 8.280 nan 0.000 0.548 485 D N 0.251 120.684 120.400 0.054 0.000 2.701 485 D HA -0.264 4.374 4.640 -0.002 0.000 0.235 485 D C -0.319 176.098 176.300 0.196 0.000 1.155 485 D CA 0.949 55.002 54.000 0.090 0.000 0.649 485 D CB -1.570 39.288 40.800 0.096 0.000 1.050 485 D HN 0.513 nan 8.370 nan 0.000 0.425 486 F N -3.508 116.493 119.950 0.084 0.000 2.953 486 F HA -0.354 4.172 4.527 -0.002 0.000 0.292 486 F C 1.877 177.389 175.800 -0.481 0.000 0.747 486 F CA 0.710 58.508 58.000 -0.336 0.000 1.222 486 F CB -1.887 36.939 39.000 -0.290 0.000 1.457 486 F HN 0.310 nan 8.300 nan 0.000 0.383 487 A N 0.624 123.419 122.820 -0.042 0.000 2.067 487 A HA -0.153 4.165 4.320 -0.002 0.000 0.219 487 A C 1.895 179.457 177.584 -0.037 0.000 1.158 487 A CA 1.295 53.322 52.037 -0.017 0.000 0.661 487 A CB -0.838 18.208 19.000 0.078 0.000 0.801 487 A HN 0.777 nan 8.150 nan 0.000 0.452 488 W N -0.950 120.358 121.300 0.012 0.000 2.387 488 W HA -0.026 4.633 4.660 -0.002 0.000 0.272 488 W C 1.693 178.220 176.519 0.014 0.000 1.224 488 W CA 0.915 58.231 57.345 -0.049 0.000 1.210 488 W CB -1.028 28.361 29.460 -0.119 0.000 1.125 488 W HN 0.379 nan 8.180 nan 0.000 0.572 489 A N 1.674 124.235 122.820 -0.431 0.000 2.015 489 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 489 A C 1.683 179.212 177.584 -0.091 0.000 1.163 489 A CA 1.814 53.660 52.037 -0.319 0.000 0.646 489 A CB -0.768 17.881 19.000 -0.584 0.000 0.806 489 A HN 0.121 nan 8.150 nan 0.000 0.448 490 D N 0.192 120.546 120.400 -0.078 0.000 2.178 490 D HA -0.120 4.519 4.640 -0.002 0.000 0.201 490 D C 1.605 177.912 176.300 0.012 0.000 0.980 490 D CA 1.238 55.222 54.000 -0.026 0.000 0.842 490 D CB -0.211 40.576 40.800 -0.020 0.000 0.948 490 D HN 0.491 nan 8.370 nan 0.000 0.472 491 K N -0.445 119.979 120.400 0.041 0.000 2.459 491 K HA 0.070 4.388 4.320 -0.002 0.000 0.193 491 K C 0.438 177.083 176.600 0.075 0.000 1.030 491 K CA -0.000 56.319 56.287 0.055 0.000 1.026 491 K CB 0.349 32.884 32.500 0.059 0.000 0.809 491 K HN 0.126 nan 8.250 nan 0.000 0.504 492 C N 1.674 121.030 119.300 0.094 0.000 2.335 492 C HA 0.367 4.825 4.460 -0.002 0.000 0.363 492 C C 0.355 175.387 174.990 0.071 0.000 1.198 492 C CA -0.994 58.092 59.018 0.113 0.000 2.279 492 C CB 0.955 28.805 27.740 0.183 0.000 2.334 492 C HN 0.396 nan 8.230 nan 0.000 0.559 493 K N 0.000 120.445 120.400 0.075 0.000 2.780 493 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 493 K CA 0.000 56.319 56.287 0.053 0.000 0.838 493 K CB 0.000 32.527 32.500 0.046 0.000 1.064 493 K HN 0.000 nan 8.250 nan 0.000 0.543