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 1zcf_1_H DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAGSAAA NTQTTGYKAG ALGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.506 175.510 -0.006 0.000 1.280 3 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 3 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 4 L N 2.184 123.403 121.223 -0.008 0.000 2.408 4 L HA 0.602 4.942 4.340 -0.000 0.000 0.268 4 L C -2.586 174.276 176.870 -0.013 0.000 0.986 4 L CA -1.656 53.177 54.840 -0.011 0.000 0.820 4 L CB 2.129 44.181 42.059 -0.012 0.000 1.303 4 L HN 0.189 nan 8.230 nan 0.000 0.411 5 P HA -0.083 nan 4.420 nan 0.000 0.263 5 P C -1.163 176.126 177.300 -0.018 0.000 1.168 5 P CA 0.333 63.423 63.100 -0.016 0.000 0.759 5 P CB 0.253 31.941 31.700 -0.019 0.000 0.782 6 N N 2.936 121.627 118.700 -0.016 0.000 2.500 6 N HA 0.312 5.052 4.740 -0.000 0.000 0.236 6 N C -0.445 175.053 175.510 -0.020 0.000 1.022 6 N CA -0.072 52.968 53.050 -0.017 0.000 0.935 6 N CB 0.014 38.493 38.487 -0.014 0.000 1.147 6 N HN 0.313 nan 8.380 nan 0.000 0.512 7 I N 2.174 122.729 120.570 -0.025 0.000 2.404 7 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 7 I C -0.228 175.871 176.117 -0.031 0.000 0.992 7 I CA -1.131 60.151 61.300 -0.030 0.000 1.149 7 I CB 1.527 39.505 38.000 -0.037 0.000 1.315 7 I HN 0.046 nan 8.210 nan 0.000 0.446 8 V N 6.652 126.546 119.914 -0.033 0.000 2.617 8 V HA 0.470 4.590 4.120 -0.000 0.000 0.298 8 V C 0.008 176.074 176.094 -0.045 0.000 1.048 8 V CA -0.677 61.602 62.300 -0.035 0.000 0.964 8 V CB 1.693 33.497 31.823 -0.033 0.000 1.004 8 V HN 0.594 nan 8.190 nan 0.000 0.466 9 I N 1.476 122.020 120.570 -0.044 0.000 2.493 9 I HA 0.485 4.655 4.170 -0.000 0.000 0.279 9 I C -1.349 174.739 176.117 -0.050 0.000 1.045 9 I CA -0.727 60.542 61.300 -0.053 0.000 1.106 9 I CB 1.360 39.334 38.000 -0.043 0.000 1.216 9 I HN 0.251 nan 8.210 nan 0.000 0.459 10 L N 5.374 126.557 121.223 -0.066 0.000 2.319 10 L HA 0.650 4.990 4.340 -0.000 0.000 0.280 10 L C 0.664 177.504 176.870 -0.049 0.000 1.099 10 L CA -0.109 54.697 54.840 -0.056 0.000 0.828 10 L CB 1.063 43.082 42.059 -0.067 0.000 1.150 10 L HN 0.791 nan 8.230 nan 0.000 0.442 11 A N 1.967 124.771 122.820 -0.027 0.000 2.317 11 A HA 0.647 4.967 4.320 -0.000 0.000 0.327 11 A C 0.549 178.131 177.584 -0.002 0.000 1.178 11 A CA -0.062 51.967 52.037 -0.012 0.000 0.817 11 A CB 0.625 19.620 19.000 -0.009 0.000 1.189 11 A HN 0.791 nan 8.150 nan 0.000 0.489 12 T N -0.450 114.111 114.554 0.012 0.000 3.296 12 T HA 0.527 4.877 4.350 -0.000 0.000 0.285 12 T C 0.936 175.624 174.700 -0.020 0.000 1.014 12 T CA 0.894 63.001 62.100 0.011 0.000 0.920 12 T CB -0.725 68.180 68.868 0.062 0.000 1.143 12 T HN 2.553 nan 8.240 nan 0.000 0.522 13 G N 0.482 109.274 108.800 -0.014 0.000 2.498 13 G HA2 0.342 4.301 3.960 -0.000 0.000 0.245 13 G HA3 0.342 4.301 3.960 -0.000 0.000 0.245 13 G C 0.334 175.220 174.900 -0.024 0.000 1.204 13 G CA -0.025 45.064 45.100 -0.018 0.000 0.933 13 G HN 2.207 nan 8.290 nan 0.000 0.574 14 G N -4.009 104.771 108.800 -0.033 0.000 2.434 14 G HA2 0.389 4.349 3.960 -0.000 0.000 0.671 14 G HA3 0.389 4.349 3.960 -0.000 0.000 0.671 14 G C 0.476 175.396 174.900 0.032 0.000 1.280 14 G CA 0.703 45.789 45.100 -0.024 0.000 0.975 14 G HN 1.884 nan 8.290 nan 0.000 0.510 15 T N 0.661 115.245 114.554 0.050 0.000 3.081 15 T HA 0.178 4.528 4.350 -0.000 0.000 0.250 15 T C 1.906 176.584 174.700 -0.038 0.000 1.100 15 T CA 0.851 62.972 62.100 0.037 0.000 1.038 15 T CB 0.115 69.029 68.868 0.077 0.000 0.962 15 T HN 0.464 nan 8.240 nan 0.000 0.516 16 I N 1.575 122.144 120.570 -0.003 0.000 3.793 16 I HA 0.367 4.537 4.170 -0.000 0.000 0.315 16 I C 0.483 176.592 176.117 -0.013 0.000 1.275 16 I CA 0.173 61.467 61.300 -0.010 0.000 1.214 16 I CB -0.539 37.472 38.000 0.017 0.000 1.018 16 I HN 0.047 nan 8.210 nan 0.000 0.439 17 A N 0.499 123.314 122.820 -0.009 0.000 3.216 17 A HA 0.706 5.026 4.320 -0.000 0.000 0.321 17 A C 0.058 177.645 177.584 0.005 0.000 1.042 17 A CA -0.095 51.941 52.037 -0.003 0.000 0.838 17 A CB -0.191 18.811 19.000 0.004 0.000 1.136 17 A HN 0.319 nan 8.150 nan 0.000 0.483 18 G N 0.646 109.440 108.800 -0.010 0.000 2.659 18 G HA2 0.505 4.465 3.960 -0.000 0.000 0.291 18 G HA3 0.505 4.465 3.960 -0.000 0.000 0.291 18 G C -0.415 174.487 174.900 0.002 0.000 1.379 18 G CA 0.168 45.282 45.100 0.024 0.000 1.254 18 G HN 1.042 nan 8.290 nan 0.000 0.590 19 S N 1.183 116.903 115.700 0.032 0.000 2.545 19 S HA 0.769 5.239 4.470 -0.000 0.000 0.275 19 S C 0.714 175.360 174.600 0.076 0.000 1.299 19 S CA 0.072 58.289 58.200 0.029 0.000 1.048 19 S CB 1.860 65.075 63.200 0.025 0.000 0.938 19 S HN 1.675 nan 8.310 nan 0.000 0.496 20 A N 2.556 125.415 122.820 0.066 0.000 2.286 20 A HA 0.780 5.100 4.320 -0.000 0.000 0.286 20 A C 1.378 179.009 177.584 0.077 0.000 1.097 20 A CA -0.354 51.755 52.037 0.121 0.000 0.821 20 A CB -0.119 18.942 19.000 0.101 0.000 1.076 20 A HN 1.461 nan 8.150 nan 0.000 0.490 21 A N 1.207 124.073 122.820 0.078 0.000 1.834 21 A HA 0.234 4.554 4.320 -0.000 0.000 0.216 21 A C 1.875 179.480 177.584 0.034 0.000 1.203 21 A CA 2.473 54.538 52.037 0.046 0.000 0.621 21 A CB -1.186 17.836 19.000 0.037 0.000 0.841 21 A HN 1.729 nan 8.150 nan 0.000 0.446 22 A N -1.661 121.179 122.820 0.034 0.000 3.293 22 A HA 0.434 4.754 4.320 -0.000 0.000 0.163 22 A C 1.330 178.927 177.584 0.022 0.000 2.052 22 A CA 0.805 52.856 52.037 0.024 0.000 1.062 22 A CB -0.359 18.654 19.000 0.021 0.000 1.908 22 A HN 0.535 nan 8.150 nan 0.000 0.790 23 N N -1.936 116.775 118.700 0.018 0.000 2.660 23 N HA -0.049 4.691 4.740 -0.000 0.000 0.231 23 N C 1.440 176.958 175.510 0.013 0.000 1.022 23 N CA 1.732 54.789 53.050 0.012 0.000 1.178 23 N CB -0.252 38.240 38.487 0.008 0.000 1.536 23 N HN 0.521 nan 8.380 nan 0.000 0.582 24 T N -0.731 113.831 114.554 0.013 0.000 3.427 24 T HA 0.066 4.416 4.350 -0.000 0.000 0.256 24 T C 0.066 174.779 174.700 0.022 0.000 1.172 24 T CA 0.136 62.245 62.100 0.013 0.000 1.018 24 T CB -0.427 68.448 68.868 0.011 0.000 0.981 24 T HN 0.095 nan 8.240 nan 0.000 0.555 25 Q N 2.729 122.548 119.800 0.032 0.000 2.296 25 Q HA 0.207 4.547 4.340 -0.000 0.000 0.263 25 Q C 0.782 176.824 176.000 0.070 0.000 1.026 25 Q CA 0.366 56.202 55.803 0.055 0.000 0.912 25 Q CB 1.186 29.965 28.738 0.067 0.000 1.198 25 Q HN 0.636 nan 8.270 nan 0.000 0.407 26 T N -0.840 113.765 114.554 0.085 0.000 3.331 26 T HA 0.352 4.702 4.350 -0.000 0.000 0.282 26 T C 0.665 175.485 174.700 0.200 0.000 1.010 26 T CA -0.241 61.916 62.100 0.095 0.000 0.928 26 T CB 0.405 69.301 68.868 0.047 0.000 1.154 26 T HN 0.381 nan 8.240 nan 0.000 0.516 27 T N -0.043 114.670 114.554 0.265 0.000 3.719 27 T HA 0.311 4.661 4.350 -0.000 0.000 0.285 27 T C 1.196 175.940 174.700 0.073 0.000 0.963 27 T CA 0.103 62.327 62.100 0.207 0.000 1.154 27 T CB -0.418 68.497 68.868 0.079 0.000 1.123 27 T HN 0.432 nan 8.240 nan 0.000 0.448 28 G N 2.532 111.369 108.800 0.062 0.000 2.821 28 G HA2 0.486 4.446 3.960 -0.000 0.000 0.289 28 G HA3 0.486 4.446 3.960 -0.000 0.000 0.289 28 G C -0.320 174.617 174.900 0.061 0.000 0.771 28 G CA -0.062 45.030 45.100 -0.013 0.000 1.908 28 G HN 0.528 nan 8.290 nan 0.000 0.539 29 Y N -0.553 119.748 120.300 0.001 0.000 3.175 29 Y HA 0.792 5.342 4.550 -0.000 0.000 0.294 29 Y C -0.476 175.424 175.900 0.000 0.000 1.750 29 Y CA -1.726 56.376 58.100 0.002 0.000 1.054 29 Y CB 1.169 39.632 38.460 0.005 0.000 1.465 29 Y HN -0.087 nan 8.280 nan 0.000 0.535 30 K N 0.795 121.443 120.400 0.413 0.000 2.426 30 K HA 0.678 4.998 4.320 -0.000 0.000 0.254 30 K C -1.349 175.491 176.600 0.400 0.000 0.936 30 K CA -0.639 55.787 56.287 0.231 0.000 0.801 30 K CB 1.977 34.555 32.500 0.131 0.000 1.139 30 K HN 0.859 nan 8.250 nan 0.000 0.424 31 A N 1.617 124.587 122.820 0.250 0.000 3.249 31 A HA 0.555 4.875 4.320 -0.000 0.000 0.297 31 A C 0.815 178.457 177.584 0.096 0.000 1.302 31 A CA 0.203 52.393 52.037 0.256 0.000 1.074 31 A CB -0.394 18.767 19.000 0.269 0.000 1.132 31 A HN 0.877 nan 8.150 nan 0.000 0.575 32 G N -1.003 107.840 108.800 0.071 0.000 3.987 32 G HA2 0.312 4.272 3.960 -0.000 0.000 0.220 32 G HA3 0.312 4.272 3.960 -0.000 0.000 0.220 32 G C 0.274 175.187 174.900 0.022 0.000 0.871 32 G CA 0.262 45.377 45.100 0.026 0.000 0.881 32 G HN 1.410 nan 8.290 nan 0.000 0.674 33 A N 0.830 123.671 122.820 0.035 0.000 2.478 33 A HA 0.845 5.165 4.320 -0.000 0.000 0.327 33 A C -0.688 176.909 177.584 0.022 0.000 1.431 33 A CA -0.341 51.712 52.037 0.025 0.000 1.014 33 A CB 0.475 19.493 19.000 0.029 0.000 1.143 33 A HN 1.353 nan 8.150 nan 0.000 0.532 34 L N 1.848 123.079 121.223 0.013 0.000 3.992 34 L HA 0.468 4.808 4.340 -0.000 0.000 0.266 34 L C 0.256 177.129 176.870 0.005 0.000 1.014 34 L CA 0.385 55.230 54.840 0.009 0.000 1.217 34 L CB 0.383 42.447 42.059 0.008 0.000 1.997 34 L HN 0.840 nan 8.230 nan 0.000 0.604 35 G N 2.203 111.005 108.800 0.003 0.000 2.647 35 G HA2 0.232 4.192 3.960 -0.000 0.000 0.234 35 G HA3 0.232 4.192 3.960 -0.000 0.000 0.234 35 G C 0.747 175.647 174.900 -0.000 0.000 1.252 35 G CA 0.219 45.319 45.100 0.001 0.000 0.846 35 G HN 1.001 nan 8.290 nan 0.000 0.589 36 V N 0.218 120.131 119.914 -0.002 0.000 3.573 36 V HA 0.114 4.234 4.120 -0.000 0.000 0.270 36 V C 1.875 177.967 176.094 -0.004 0.000 1.221 36 V CA 1.803 64.100 62.300 -0.004 0.000 1.163 36 V CB -0.045 31.773 31.823 -0.007 0.000 0.847 36 V HN 0.809 nan 8.190 nan 0.000 0.468 37 E N -0.643 119.555 120.200 -0.002 0.000 2.290 37 E HA 0.033 4.383 4.350 -0.000 0.000 0.199 37 E C 2.071 178.671 176.600 0.000 0.000 0.912 37 E CA 1.105 57.504 56.400 -0.001 0.000 0.924 37 E CB 0.168 29.867 29.700 -0.001 0.000 0.901 37 E HN 0.521 nan 8.360 nan 0.000 0.487 38 T N 0.824 115.379 114.554 0.001 0.000 2.833 38 T HA -0.043 4.307 4.350 -0.000 0.000 0.269 38 T C 1.030 175.731 174.700 0.002 0.000 1.054 38 T CA 0.781 62.882 62.100 0.002 0.000 1.135 38 T CB -0.053 68.816 68.868 0.002 0.000 0.869 38 T HN 0.107 nan 8.240 nan 0.000 0.466 39 L N 1.410 122.635 121.223 0.002 0.000 2.968 39 L HA 0.265 4.605 4.340 -0.000 0.000 0.235 39 L C 0.671 177.544 176.870 0.005 0.000 1.323 39 L CA -0.172 54.670 54.840 0.003 0.000 1.159 39 L CB -0.146 41.915 42.059 0.002 0.000 1.523 39 L HN 0.219 nan 8.230 nan 0.000 0.468 40 I N -1.466 119.107 120.570 0.005 0.000 4.033 40 I HA 0.009 4.179 4.170 -0.000 0.000 0.296 40 I C 1.946 178.069 176.117 0.010 0.000 1.210 40 I CA 0.392 61.696 61.300 0.006 0.000 1.341 40 I CB -0.260 37.742 38.000 0.002 0.000 1.369 40 I HN 0.309 nan 8.210 nan 0.000 0.453 41 Q N 1.389 121.194 119.800 0.009 0.000 2.311 41 Q HA 0.137 4.477 4.340 -0.000 0.000 0.203 41 Q C 2.268 178.276 176.000 0.013 0.000 0.954 41 Q CA 1.108 56.917 55.803 0.010 0.000 0.885 41 Q CB -0.087 28.655 28.738 0.007 0.000 0.963 41 Q HN 0.444 nan 8.270 nan 0.000 0.471 42 A N 0.926 123.754 122.820 0.013 0.000 1.873 42 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 42 A C 1.281 178.878 177.584 0.022 0.000 1.193 42 A CA 1.258 53.303 52.037 0.013 0.000 0.629 42 A CB -0.215 18.792 19.000 0.012 0.000 0.826 42 A HN 0.167 nan 8.150 nan 0.000 0.447 43 V N 0.455 120.390 119.914 0.035 0.000 2.277 43 V HA 0.264 4.384 4.120 -0.000 0.000 0.269 43 V C -2.337 173.791 176.094 0.057 0.000 1.036 43 V CA -0.794 61.541 62.300 0.059 0.000 0.821 43 V CB 1.216 33.099 31.823 0.100 0.000 1.052 43 V HN 0.236 nan 8.190 nan 0.000 0.462 44 P HA 0.168 nan 4.420 nan 0.000 0.257 44 P C 0.548 177.881 177.300 0.054 0.000 1.325 44 P CA 0.246 63.369 63.100 0.039 0.000 0.850 44 P CB 0.600 32.314 31.700 0.024 0.000 1.324 45 E N 0.345 120.601 120.200 0.094 0.000 2.057 45 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 45 E C 1.855 178.541 176.600 0.144 0.000 0.959 45 E CA 0.413 56.895 56.400 0.138 0.000 0.828 45 E CB -1.413 28.410 29.700 0.206 0.000 0.800 45 E HN 0.117 nan 8.360 nan 0.000 0.460 46 L N 1.183 122.504 121.223 0.163 0.000 2.369 46 L HA -0.206 4.134 4.340 -0.000 0.000 0.220 46 L C 1.745 178.600 176.870 -0.024 0.000 1.119 46 L CA 1.985 56.817 54.840 -0.013 0.000 0.780 46 L CB -0.864 41.147 42.059 -0.080 0.000 0.906 46 L HN 0.141 nan 8.230 nan 0.000 0.442 47 K N 0.888 121.295 120.400 0.012 0.000 2.525 47 K HA -0.024 4.296 4.320 -0.000 0.000 0.192 47 K C 1.334 177.935 176.600 0.002 0.000 1.029 47 K CA 1.119 57.406 56.287 0.001 0.000 1.029 47 K CB -0.344 32.161 32.500 0.009 0.000 0.814 47 K HN 0.529 nan 8.250 nan 0.000 0.503 48 T N -2.266 112.296 114.554 0.013 0.000 3.105 48 T HA 0.247 4.597 4.350 -0.000 0.000 0.253 48 T C 1.338 176.038 174.700 0.000 0.000 1.047 48 T CA -0.386 61.725 62.100 0.017 0.000 0.944 48 T CB 0.020 68.913 68.868 0.042 0.000 1.016 48 T HN 0.184 nan 8.240 nan 0.000 0.544 49 L N 0.180 121.385 121.223 -0.031 0.000 2.388 49 L HA 0.717 5.057 4.340 -0.000 0.000 0.209 49 L C 1.112 177.950 176.870 -0.054 0.000 1.061 49 L CA 0.308 55.109 54.840 -0.066 0.000 0.834 49 L CB 0.189 42.155 42.059 -0.156 0.000 1.029 49 L HN 0.500 nan 8.230 nan 0.000 0.473 50 A N -1.137 121.656 122.820 -0.045 0.000 2.456 50 A HA 0.359 4.679 4.320 -0.000 0.000 0.294 50 A C -1.520 176.047 177.584 -0.028 0.000 1.057 50 A CA -0.743 51.273 52.037 -0.035 0.000 0.623 50 A CB 0.478 19.453 19.000 -0.043 0.000 1.338 50 A HN -0.009 nan 8.150 nan 0.000 0.464 51 N N 1.044 119.731 118.700 -0.023 0.000 2.406 51 N HA 0.431 5.171 4.740 -0.000 0.000 0.251 51 N C -0.444 175.053 175.510 -0.022 0.000 1.069 51 N CA 0.272 53.311 53.050 -0.018 0.000 0.947 51 N CB 0.483 38.962 38.487 -0.014 0.000 1.111 51 N HN 0.547 nan 8.380 nan 0.000 0.497 52 I N 1.189 121.747 120.570 -0.021 0.000 2.934 52 I HA 0.389 4.559 4.170 -0.000 0.000 0.315 52 I C 0.494 176.600 176.117 -0.018 0.000 0.997 52 I CA -0.473 60.813 61.300 -0.023 0.000 1.184 52 I CB 0.964 38.951 38.000 -0.023 0.000 1.400 52 I HN 0.263 nan 8.210 nan 0.000 0.549 53 K N 1.331 121.719 120.400 -0.019 0.000 2.594 53 K HA 0.404 4.724 4.320 -0.000 0.000 0.262 53 K C -1.220 175.369 176.600 -0.019 0.000 0.954 53 K CA -0.350 55.927 56.287 -0.016 0.000 0.917 53 K CB 1.392 33.883 32.500 -0.015 0.000 1.343 53 K HN 0.840 nan 8.250 nan 0.000 0.428 54 G N 1.659 110.449 108.800 -0.016 0.000 2.601 54 G HA2 0.606 4.566 3.960 -0.000 0.000 0.317 54 G HA3 0.606 4.566 3.960 -0.000 0.000 0.317 54 G C -1.292 173.598 174.900 -0.016 0.000 1.246 54 G CA -0.312 44.777 45.100 -0.018 0.000 1.012 54 G HN 0.528 nan 8.290 nan 0.000 0.494 55 E N -0.581 119.608 120.200 -0.017 0.000 2.558 55 E HA 0.115 4.465 4.350 -0.000 0.000 0.345 55 E C -1.024 175.568 176.600 -0.014 0.000 0.928 55 E CA -0.460 55.931 56.400 -0.015 0.000 0.774 55 E CB 1.106 30.796 29.700 -0.016 0.000 1.462 55 E HN 0.378 nan 8.360 nan 0.000 0.387 56 Q N 4.079 123.873 119.800 -0.010 0.000 2.337 56 Q HA 0.064 4.404 4.340 -0.000 0.000 0.255 56 Q C 0.395 176.390 176.000 -0.008 0.000 1.205 56 Q CA 0.317 56.115 55.803 -0.008 0.000 0.902 56 Q CB 0.946 29.681 28.738 -0.006 0.000 1.433 56 Q HN 0.558 nan 8.270 nan 0.000 0.471 57 V N 3.074 122.983 119.914 -0.009 0.000 2.379 57 V HA 0.234 4.354 4.120 -0.000 0.000 0.245 57 V C 0.200 176.291 176.094 -0.004 0.000 1.044 57 V CA 1.667 63.963 62.300 -0.007 0.000 1.036 57 V CB -0.028 31.790 31.823 -0.008 0.000 0.664 57 V HN 0.809 nan 8.190 nan 0.000 0.453 58 A N -0.817 122.001 122.820 -0.003 0.000 2.532 58 A HA 0.580 4.900 4.320 -0.000 0.000 0.296 58 A C -0.471 177.109 177.584 -0.006 0.000 1.058 58 A CA 0.245 52.280 52.037 -0.004 0.000 0.729 58 A CB 1.241 20.240 19.000 -0.002 0.000 1.285 58 A HN 0.278 nan 8.150 nan 0.000 0.396 59 S N 2.415 118.111 115.700 -0.007 0.000 2.473 59 S HA 0.704 5.174 4.470 -0.000 0.000 0.312 59 S C -0.301 174.293 174.600 -0.011 0.000 1.087 59 S CA -0.164 58.031 58.200 -0.008 0.000 1.077 59 S CB -1.167 62.031 63.200 -0.004 0.000 1.065 59 S HN 0.497 nan 8.310 nan 0.000 0.510 60 I N 2.125 122.682 120.570 -0.021 0.000 3.195 60 I HA 0.564 4.734 4.170 -0.000 0.000 0.313 60 I C 0.384 176.474 176.117 -0.045 0.000 1.237 60 I CA -1.420 59.864 61.300 -0.028 0.000 0.963 60 I CB 2.262 40.245 38.000 -0.028 0.000 1.278 60 I HN 0.554 nan 8.210 nan 0.000 0.460 61 G N 0.337 109.112 108.800 -0.041 0.000 2.372 61 G HA2 0.423 4.383 3.960 -0.000 0.000 0.323 61 G HA3 0.423 4.383 3.960 -0.000 0.000 0.323 61 G C 0.810 175.666 174.900 -0.073 0.000 1.152 61 G CA 0.166 45.239 45.100 -0.045 0.000 0.906 61 G HN 0.838 nan 8.290 nan 0.000 0.460 62 S N 1.838 117.466 115.700 -0.119 0.000 2.502 62 S HA -0.366 4.104 4.470 -0.000 0.000 0.288 62 S C 1.867 176.456 174.600 -0.018 0.000 1.186 62 S CA 2.305 60.427 58.200 -0.130 0.000 1.182 62 S CB -0.427 62.760 63.200 -0.022 0.000 1.135 62 S HN 0.778 nan 8.310 nan 0.000 0.442 63 E N 1.918 122.118 120.200 0.000 0.000 2.347 63 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 63 E C 0.868 177.472 176.600 0.007 0.000 1.008 63 E CA 0.802 57.210 56.400 0.013 0.000 0.852 63 E CB -0.631 29.071 29.700 0.004 0.000 0.783 63 E HN 0.665 nan 8.360 nan 0.000 0.505 64 N N 0.582 119.279 118.700 -0.004 0.000 2.203 64 N HA 0.073 4.813 4.740 -0.000 0.000 0.207 64 N C 0.073 175.584 175.510 0.002 0.000 1.130 64 N CA -0.214 52.834 53.050 -0.003 0.000 0.861 64 N CB 0.090 38.571 38.487 -0.010 0.000 1.005 64 N HN 0.180 nan 8.380 nan 0.000 0.507 65 M N 2.242 121.849 119.600 0.012 0.000 2.327 65 M HA -0.010 4.470 4.480 -0.000 0.000 0.353 65 M C 0.050 176.363 176.300 0.022 0.000 1.539 65 M CA 0.137 55.455 55.300 0.030 0.000 1.039 65 M CB -0.067 32.591 32.600 0.097 0.000 1.967 65 M HN 0.062 nan 8.290 nan 0.000 0.459 66 T N 1.685 116.241 114.554 0.003 0.000 2.945 66 T HA 0.480 4.830 4.350 -0.000 0.000 0.286 66 T C 1.140 175.817 174.700 -0.038 0.000 1.025 66 T CA -0.384 61.710 62.100 -0.009 0.000 1.039 66 T CB 1.164 70.027 68.868 -0.007 0.000 1.068 66 T HN 0.743 nan 8.240 nan 0.000 0.497 67 S N 0.580 116.254 115.700 -0.043 0.000 2.419 67 S HA -0.201 4.269 4.470 -0.000 0.000 0.235 67 S C 1.039 175.584 174.600 -0.092 0.000 1.019 67 S CA 1.506 59.655 58.200 -0.086 0.000 0.982 67 S CB -0.869 62.313 63.200 -0.029 0.000 0.789 67 S HN 0.803 nan 8.310 nan 0.000 0.490 68 D N 1.542 121.914 120.400 -0.046 0.000 2.178 68 D HA -0.032 4.608 4.640 -0.000 0.000 0.201 68 D C 1.840 178.113 176.300 -0.046 0.000 0.980 68 D CA 1.051 55.031 54.000 -0.032 0.000 0.842 68 D CB -0.292 40.500 40.800 -0.014 0.000 0.948 68 D HN 0.413 nan 8.370 nan 0.000 0.472 69 V N 0.472 120.353 119.914 -0.055 0.000 2.488 69 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 69 V C 2.341 178.379 176.094 -0.093 0.000 1.046 69 V CA 0.857 63.128 62.300 -0.049 0.000 1.053 69 V CB -0.466 31.344 31.823 -0.023 0.000 0.679 69 V HN 0.253 nan 8.190 nan 0.000 0.458 70 L N -0.713 120.398 121.223 -0.187 0.000 2.083 70 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 70 L C 2.433 179.085 176.870 -0.363 0.000 1.083 70 L CA 1.169 55.776 54.840 -0.389 0.000 0.752 70 L CB -0.454 41.147 42.059 -0.763 0.000 0.899 70 L HN 0.335 nan 8.230 nan 0.000 0.433 71 L N -0.318 120.777 121.223 -0.214 0.000 1.937 71 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 71 L C 2.552 179.417 176.870 -0.007 0.000 1.077 71 L CA 2.227 57.042 54.840 -0.043 0.000 0.758 71 L CB -0.907 41.151 42.059 -0.002 0.000 0.888 71 L HN 0.119 nan 8.230 nan 0.000 0.433 72 T N 0.067 114.611 114.554 -0.016 0.000 2.649 72 T HA -0.292 4.058 4.350 -0.000 0.000 0.268 72 T C 1.792 176.491 174.700 -0.001 0.000 1.036 72 T CA 2.105 64.203 62.100 -0.003 0.000 1.157 72 T CB -0.605 68.258 68.868 -0.008 0.000 0.861 72 T HN 0.280 nan 8.240 nan 0.000 0.445 73 L N 0.795 122.007 121.223 -0.017 0.000 2.042 73 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 73 L C 2.620 179.501 176.870 0.018 0.000 1.076 73 L CA 1.865 56.700 54.840 -0.008 0.000 0.749 73 L CB -0.958 41.091 42.059 -0.017 0.000 0.893 73 L HN 0.166 nan 8.230 nan 0.000 0.432 74 S N -0.859 114.865 115.700 0.041 0.000 2.356 74 S HA -0.223 4.247 4.470 -0.000 0.000 0.223 74 S C 2.001 176.648 174.600 0.079 0.000 1.032 74 S CA 1.644 59.910 58.200 0.111 0.000 1.005 74 S CB -0.156 63.192 63.200 0.245 0.000 0.867 74 S HN 0.532 nan 8.310 nan 0.000 0.449 75 K N 0.430 120.867 120.400 0.061 0.000 2.057 75 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 75 K C 2.374 178.991 176.600 0.028 0.000 1.049 75 K CA 1.428 57.741 56.287 0.044 0.000 0.931 75 K CB -0.235 32.286 32.500 0.036 0.000 0.714 75 K HN 0.131 nan 8.250 nan 0.000 0.440 76 R N 1.443 121.954 120.500 0.019 0.000 2.105 76 R HA -0.108 4.232 4.340 -0.000 0.000 0.239 76 R C 1.822 178.125 176.300 0.004 0.000 1.135 76 R CA 1.288 57.392 56.100 0.007 0.000 0.967 76 R CB -0.621 29.679 30.300 -0.000 0.000 0.861 76 R HN -0.003 nan 8.270 nan 0.000 0.442 77 V N 1.306 121.225 119.914 0.009 0.000 2.453 77 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 77 V C 1.876 177.976 176.094 0.011 0.000 1.048 77 V CA 1.953 64.255 62.300 0.004 0.000 1.049 77 V CB -0.598 31.231 31.823 0.010 0.000 0.672 77 V HN 0.414 nan 8.190 nan 0.000 0.457 78 N N 0.896 119.609 118.700 0.021 0.000 2.058 78 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 78 N C 1.892 177.408 175.510 0.011 0.000 1.037 78 N CA 1.991 55.053 53.050 0.020 0.000 0.848 78 N CB -0.270 38.233 38.487 0.027 0.000 1.021 78 N HN 0.798 nan 8.380 nan 0.000 0.422 79 E N 0.833 121.039 120.200 0.010 0.000 2.072 79 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 79 E C 1.993 178.594 176.600 0.002 0.000 0.985 79 E CA 0.740 57.144 56.400 0.006 0.000 0.801 79 E CB -0.448 29.256 29.700 0.005 0.000 0.750 79 E HN 0.099 nan 8.360 nan 0.000 0.452 80 L N 0.600 121.823 121.223 -0.000 0.000 2.265 80 L HA -0.007 4.333 4.340 -0.000 0.000 0.215 80 L C 1.858 178.725 176.870 -0.005 0.000 1.117 80 L CA 1.142 55.979 54.840 -0.005 0.000 0.782 80 L CB -0.136 41.917 42.059 -0.010 0.000 0.914 80 L HN 0.247 nan 8.230 nan 0.000 0.441 81 L N -1.343 119.879 121.223 -0.002 0.000 2.667 81 L HA 0.378 4.718 4.340 -0.000 0.000 0.232 81 L C 1.931 178.801 176.870 -0.000 0.000 1.138 81 L CA 0.859 55.698 54.840 -0.001 0.000 0.921 81 L CB -0.319 41.741 42.059 0.002 0.000 1.180 81 L HN 0.172 nan 8.230 nan 0.000 0.487 82 A N -0.677 122.143 122.820 -0.000 0.000 2.030 82 A HA 0.128 4.448 4.320 -0.000 0.000 0.215 82 A C 1.445 179.028 177.584 -0.002 0.000 1.164 82 A CA 0.006 52.042 52.037 -0.000 0.000 0.697 82 A CB -0.148 18.853 19.000 0.001 0.000 0.827 82 A HN 0.379 nan 8.150 nan 0.000 0.457 83 R N 0.228 120.726 120.500 -0.003 0.000 2.893 83 R HA 0.202 4.542 4.340 -0.000 0.000 0.279 83 R C 1.190 177.488 176.300 -0.004 0.000 1.076 83 R CA 0.610 56.708 56.100 -0.004 0.000 1.203 83 R CB 0.066 30.363 30.300 -0.005 0.000 1.137 83 R HN 0.428 nan 8.270 nan 0.000 0.541 84 S N -1.069 114.629 115.700 -0.004 0.000 2.526 84 S HA -0.034 4.436 4.470 -0.000 0.000 0.220 84 S C 0.689 175.286 174.600 -0.005 0.000 1.017 84 S CA -0.001 58.197 58.200 -0.005 0.000 0.930 84 S CB 0.201 63.399 63.200 -0.004 0.000 0.856 84 S HN 0.748 nan 8.310 nan 0.000 0.497 85 D N 1.620 122.016 120.400 -0.006 0.000 2.325 85 D HA 0.135 4.775 4.640 -0.000 0.000 0.225 85 D C -0.078 176.217 176.300 -0.008 0.000 1.096 85 D CA -0.124 53.872 54.000 -0.007 0.000 0.844 85 D CB 0.165 40.961 40.800 -0.006 0.000 0.925 85 D HN 0.287 nan 8.370 nan 0.000 0.513 86 V N 1.376 121.285 119.914 -0.008 0.000 2.482 86 V HA 0.155 4.275 4.120 -0.000 0.000 0.295 86 V C -0.080 176.008 176.094 -0.009 0.000 1.026 86 V CA -0.718 61.576 62.300 -0.010 0.000 0.856 86 V CB 1.972 33.788 31.823 -0.010 0.000 1.001 86 V HN -0.172 nan 8.190 nan 0.000 0.424 87 D N 3.025 123.419 120.400 -0.011 0.000 2.202 87 D HA 0.262 4.902 4.640 -0.000 0.000 0.214 87 D C 1.003 177.299 176.300 -0.007 0.000 0.967 87 D CA 1.539 55.534 54.000 -0.008 0.000 0.871 87 D CB 0.472 41.266 40.800 -0.010 0.000 1.020 87 D HN 0.705 nan 8.370 nan 0.000 0.474 88 G N -0.923 107.869 108.800 -0.012 0.000 2.749 88 G HA2 0.547 4.507 3.960 -0.000 0.000 0.300 88 G HA3 0.547 4.507 3.960 -0.000 0.000 0.300 88 G C -1.826 173.059 174.900 -0.025 0.000 1.352 88 G CA -0.376 44.716 45.100 -0.013 0.000 0.789 88 G HN 0.126 nan 8.290 nan 0.000 0.509 89 V N -1.128 118.766 119.914 -0.033 0.000 3.048 89 V HA 0.725 4.845 4.120 -0.000 0.000 0.303 89 V C -1.336 174.711 176.094 -0.078 0.000 1.214 89 V CA -0.541 61.726 62.300 -0.055 0.000 0.984 89 V CB 2.036 33.822 31.823 -0.061 0.000 1.054 89 V HN 0.796 nan 8.190 nan 0.000 0.430 90 V N 6.187 126.045 119.914 -0.093 0.000 2.628 90 V HA 0.678 4.798 4.120 -0.000 0.000 0.306 90 V C -0.865 175.130 176.094 -0.166 0.000 1.045 90 V CA -0.577 61.655 62.300 -0.113 0.000 0.905 90 V CB 1.805 33.585 31.823 -0.072 0.000 0.997 90 V HN 0.701 nan 8.190 nan 0.000 0.436 91 I N 2.899 123.319 120.570 -0.251 0.000 2.466 91 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 91 I C 0.284 176.312 176.117 -0.147 0.000 1.026 91 I CA -0.068 61.057 61.300 -0.291 0.000 1.078 91 I CB 2.403 40.004 38.000 -0.665 0.000 1.249 91 I HN 0.791 nan 8.210 nan 0.000 0.429 92 T N 3.437 117.966 114.554 -0.042 0.000 2.837 92 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 92 T C -0.400 174.387 174.700 0.145 0.000 0.984 92 T CA -0.405 61.721 62.100 0.044 0.000 1.049 92 T CB 1.280 70.161 68.868 0.021 0.000 0.947 92 T HN 0.623 nan 8.240 nan 0.000 0.472 93 H N 0.423 119.532 119.070 0.065 0.000 2.928 93 H HA 0.529 5.085 4.556 -0.000 0.000 0.285 93 H C 0.214 175.602 175.328 0.100 0.000 1.438 93 H CA -0.402 55.708 56.048 0.102 0.000 1.176 93 H CB 1.610 31.490 29.762 0.197 0.000 1.864 93 H HN 0.933 nan 8.280 nan 0.000 0.567 94 G N -0.964 107.754 108.800 -0.138 0.000 2.525 94 G HA2 0.311 4.271 3.960 -0.000 0.000 0.287 94 G HA3 0.311 4.271 3.960 -0.000 0.000 0.287 94 G C 0.663 175.735 174.900 0.288 0.000 1.350 94 G CA 0.340 45.470 45.100 0.049 0.000 1.039 94 G HN 0.624 nan 8.290 nan 0.000 0.513 95 T N -3.841 110.866 114.554 0.255 0.000 2.959 95 T HA 0.136 4.486 4.350 -0.000 0.000 0.254 95 T C 1.158 176.042 174.700 0.305 0.000 1.003 95 T CA 0.773 63.090 62.100 0.362 0.000 0.950 95 T CB 0.236 69.338 68.868 0.389 0.000 1.090 95 T HN 0.291 nan 8.240 nan 0.000 0.503 96 D N 3.155 123.674 120.400 0.200 0.000 2.084 96 D HA -0.060 4.580 4.640 -0.000 0.000 0.194 96 D C 1.725 178.114 176.300 0.149 0.000 0.990 96 D CA 1.991 56.072 54.000 0.136 0.000 0.826 96 D CB -0.284 40.569 40.800 0.088 0.000 0.971 96 D HN 0.629 nan 8.370 nan 0.000 0.453 97 T N -1.273 113.394 114.554 0.188 0.000 3.258 97 T HA 0.216 4.566 4.350 -0.000 0.000 0.263 97 T C 1.032 175.837 174.700 0.175 0.000 0.983 97 T CA -0.358 61.844 62.100 0.170 0.000 0.907 97 T CB -0.115 68.846 68.868 0.156 0.000 1.096 97 T HN -0.078 nan 8.240 nan 0.000 0.556 98 L N 1.230 122.581 121.223 0.212 0.000 2.622 98 L HA 0.229 4.569 4.340 -0.000 0.000 0.233 98 L C 0.905 177.791 176.870 0.027 0.000 1.156 98 L CA 1.052 55.947 54.840 0.093 0.000 0.866 98 L CB -0.435 41.735 42.059 0.184 0.000 0.980 98 L HN 0.176 nan 8.230 nan 0.000 0.448 99 D N -1.255 119.195 120.400 0.084 0.000 2.271 99 D HA -0.080 4.560 4.640 -0.000 0.000 0.206 99 D C 1.815 178.114 176.300 -0.003 0.000 0.967 99 D CA 0.804 54.833 54.000 0.048 0.000 0.867 99 D CB 0.340 41.175 40.800 0.059 0.000 0.960 99 D HN 0.384 nan 8.370 nan 0.000 0.509 100 E N -0.286 119.920 120.200 0.009 0.000 2.132 100 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 100 E C 1.989 178.597 176.600 0.013 0.000 0.951 100 E CA 0.351 56.775 56.400 0.041 0.000 0.843 100 E CB 0.183 29.919 29.700 0.060 0.000 0.807 100 E HN -0.064 nan 8.360 nan 0.000 0.467 101 S N 1.439 117.073 115.700 -0.109 0.000 2.359 101 S HA -0.133 4.337 4.470 -0.000 0.000 0.222 101 S C -0.917 173.537 174.600 -0.242 0.000 1.038 101 S CA 1.787 59.881 58.200 -0.176 0.000 1.051 101 S CB -1.184 61.821 63.200 -0.324 0.000 0.944 101 S HN 0.137 nan 8.310 nan 0.000 0.433 102 P HA -0.136 nan 4.420 nan 0.000 0.213 102 P C 1.284 178.497 177.300 -0.146 0.000 1.170 102 P CA 1.056 63.643 63.100 -0.855 0.000 0.898 102 P CB -0.175 30.895 31.700 -1.050 0.000 0.787 103 Y N -0.707 119.479 120.300 -0.190 0.000 2.228 103 Y HA -0.253 4.297 4.550 -0.000 0.000 0.285 103 Y C 2.201 178.101 175.900 -0.001 0.000 1.178 103 Y CA 1.293 59.343 58.100 -0.083 0.000 1.202 103 Y CB -1.082 37.327 38.460 -0.085 0.000 0.974 103 Y HN -0.150 nan 8.280 nan 0.000 0.527 104 F N -0.135 119.752 119.950 -0.105 0.000 2.084 104 F HA -0.209 4.318 4.527 -0.000 0.000 0.296 104 F C 2.025 177.749 175.800 -0.126 0.000 1.111 104 F CA 1.719 59.629 58.000 -0.151 0.000 1.224 104 F CB -0.718 38.247 39.000 -0.058 0.000 0.991 104 F HN -0.018 nan 8.300 nan 0.000 0.471 105 L N 0.372 121.806 121.223 0.352 0.000 2.191 105 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 105 L C 1.977 178.902 176.870 0.091 0.000 1.103 105 L CA 1.529 56.528 54.840 0.266 0.000 0.769 105 L CB -0.898 41.362 42.059 0.335 0.000 0.908 105 L HN 0.277 nan 8.230 nan 0.000 0.438 106 N N 0.272 118.974 118.700 0.003 0.000 2.364 106 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 106 N C 1.452 176.918 175.510 -0.074 0.000 1.022 106 N CA 0.968 53.999 53.050 -0.031 0.000 0.883 106 N CB 0.103 38.542 38.487 -0.080 0.000 0.965 106 N HN 0.298 nan 8.380 nan 0.000 0.438 107 L N -1.354 119.750 121.223 -0.198 0.000 2.693 107 L HA 0.242 4.582 4.340 -0.000 0.000 0.235 107 L C 0.994 177.812 176.870 -0.087 0.000 1.127 107 L CA 0.529 55.280 54.840 -0.149 0.000 0.914 107 L CB 0.269 42.097 42.059 -0.385 0.000 1.193 107 L HN 0.249 nan 8.230 nan 0.000 0.502 108 T N -4.923 109.580 114.554 -0.086 0.000 2.986 108 T HA 0.211 4.561 4.350 -0.000 0.000 0.264 108 T C 0.497 175.217 174.700 0.033 0.000 0.964 108 T CA -0.098 61.982 62.100 -0.033 0.000 0.895 108 T CB 0.208 69.039 68.868 -0.062 0.000 1.163 108 T HN -0.124 nan 8.240 nan 0.000 0.517 109 V N 3.218 123.162 119.914 0.049 0.000 2.530 109 V HA 0.367 4.487 4.120 -0.000 0.000 0.282 109 V C 0.007 176.120 176.094 0.032 0.000 1.048 109 V CA -0.564 61.768 62.300 0.053 0.000 0.997 109 V CB 0.940 32.806 31.823 0.072 0.000 0.987 109 V HN 0.268 nan 8.190 nan 0.000 0.477 110 K N 3.794 124.207 120.400 0.022 0.000 2.385 110 K HA 0.578 4.898 4.320 -0.000 0.000 0.229 110 K C -0.369 176.233 176.600 0.003 0.000 1.089 110 K CA 0.072 56.363 56.287 0.006 0.000 1.060 110 K CB 1.067 33.569 32.500 0.002 0.000 1.698 110 K HN 0.664 nan 8.250 nan 0.000 0.469 111 S N 1.149 116.851 115.700 0.004 0.000 2.597 111 S HA 0.117 4.587 4.470 -0.000 0.000 0.274 111 S C -1.281 173.322 174.600 0.006 0.000 1.132 111 S CA -0.683 57.518 58.200 0.003 0.000 0.835 111 S CB 0.833 64.038 63.200 0.009 0.000 1.092 111 S HN 0.547 nan 8.310 nan 0.000 0.457 112 D N 1.596 121.997 120.400 0.002 0.000 2.491 112 D HA 0.224 4.864 4.640 -0.000 0.000 0.228 112 D C -0.206 176.102 176.300 0.014 0.000 1.183 112 D CA -0.218 53.786 54.000 0.007 0.000 0.827 112 D CB 0.021 40.818 40.800 -0.005 0.000 0.989 112 D HN 0.285 nan 8.370 nan 0.000 0.494 113 K N 1.407 121.816 120.400 0.016 0.000 2.182 113 K HA 0.368 4.688 4.320 -0.000 0.000 0.262 113 K C -2.577 174.037 176.600 0.024 0.000 0.957 113 K CA -2.049 54.248 56.287 0.015 0.000 0.842 113 K CB 1.535 34.040 32.500 0.008 0.000 1.099 113 K HN -0.167 nan 8.250 nan 0.000 0.438 114 P HA -0.106 nan 4.420 nan 0.000 0.257 114 P C -0.905 176.406 177.300 0.019 0.000 1.162 114 P CA 0.303 63.420 63.100 0.030 0.000 0.762 114 P CB 0.285 32.000 31.700 0.025 0.000 0.753 115 V N 5.904 125.841 119.914 0.038 0.000 2.398 115 V HA 0.172 4.292 4.120 -0.000 0.000 0.282 115 V C 0.030 176.155 176.094 0.052 0.000 1.014 115 V CA -0.527 61.782 62.300 0.014 0.000 0.838 115 V CB 2.098 33.954 31.823 0.054 0.000 1.018 115 V HN 0.160 nan 8.190 nan 0.000 0.432 116 V N 5.359 125.265 119.914 -0.013 0.000 2.417 116 V HA 0.537 4.657 4.120 -0.000 0.000 0.291 116 V C -0.448 175.631 176.094 -0.025 0.000 1.024 116 V CA -0.604 61.725 62.300 0.048 0.000 0.861 116 V CB 1.586 33.430 31.823 0.034 0.000 0.985 116 V HN 0.589 nan 8.190 nan 0.000 0.436 117 F N 3.837 123.774 119.950 -0.021 0.000 2.394 117 F HA 0.664 5.191 4.527 -0.000 0.000 0.340 117 F C 0.246 176.020 175.800 -0.044 0.000 1.105 117 F CA -0.407 57.572 58.000 -0.036 0.000 1.124 117 F CB 1.754 40.711 39.000 -0.071 0.000 1.145 117 F HN 0.324 nan 8.300 nan 0.000 0.505 118 V N 2.663 122.650 119.914 0.122 0.000 2.789 118 V HA 0.964 5.084 4.120 -0.000 0.000 0.311 118 V C -1.141 174.997 176.094 0.075 0.000 1.073 118 V CA -0.352 61.985 62.300 0.061 0.000 0.921 118 V CB 1.529 33.369 31.823 0.030 0.000 1.009 118 V HN 1.047 nan 8.190 nan 0.000 0.426 119 A N 4.359 127.208 122.820 0.047 0.000 2.529 119 A HA 1.084 5.404 4.320 -0.000 0.000 0.296 119 A C -0.790 176.830 177.584 0.060 0.000 1.205 119 A CA -0.320 51.760 52.037 0.071 0.000 0.671 119 A CB 1.513 20.574 19.000 0.101 0.000 1.301 119 A HN 2.375 nan 8.150 nan 0.000 0.450 120 A N -0.652 122.210 122.820 0.070 0.000 2.455 120 A HA 0.622 4.942 4.320 -0.000 0.000 0.300 120 A C 0.057 177.675 177.584 0.056 0.000 1.040 120 A CA -0.419 51.646 52.037 0.046 0.000 0.697 120 A CB 1.079 20.078 19.000 -0.003 0.000 1.265 120 A HN 0.702 nan 8.150 nan 0.000 0.407 121 M N 0.605 120.242 119.600 0.062 0.000 2.435 121 M HA 0.134 4.614 4.480 -0.000 0.000 0.265 121 M C 0.621 176.918 176.300 -0.005 0.000 1.104 121 M CA 1.143 56.482 55.300 0.065 0.000 1.140 121 M CB -0.275 32.378 32.600 0.088 0.000 1.372 121 M HN 0.676 nan 8.290 nan 0.000 0.456 122 R N 0.446 120.919 120.500 -0.046 0.000 2.445 122 R HA 0.409 4.749 4.340 -0.000 0.000 0.308 122 R C -2.417 173.773 176.300 -0.183 0.000 0.961 122 R CA -1.789 54.253 56.100 -0.096 0.000 0.862 122 R CB 1.115 31.387 30.300 -0.046 0.000 1.144 122 R HN -0.064 nan 8.270 nan 0.000 0.447 123 P HA -0.093 nan 4.420 nan 0.000 0.269 123 P C 0.061 177.263 177.300 -0.163 0.000 1.211 123 P CA 0.332 63.220 63.100 -0.353 0.000 0.781 123 P CB 0.615 32.089 31.700 -0.377 0.000 0.877 124 A N 1.202 123.947 122.820 -0.125 0.000 2.235 124 A HA -0.002 4.318 4.320 -0.000 0.000 0.208 124 A C 1.101 178.658 177.584 -0.045 0.000 1.172 124 A CA 1.413 53.411 52.037 -0.065 0.000 0.786 124 A CB -1.027 17.946 19.000 -0.046 0.000 0.804 124 A HN 0.581 nan 8.150 nan 0.000 0.479 125 T N -2.929 111.596 114.554 -0.048 0.000 3.316 125 T HA 0.705 5.055 4.350 -0.000 0.000 0.253 125 T C -0.055 174.633 174.700 -0.020 0.000 0.995 125 T CA 0.185 62.271 62.100 -0.023 0.000 1.031 125 T CB -0.010 68.853 68.868 -0.008 0.000 1.125 125 T HN 0.580 nan 8.240 nan 0.000 0.539 126 A N 1.311 124.115 122.820 -0.028 0.000 2.483 126 A HA 0.771 5.091 4.320 -0.000 0.000 0.286 126 A C 1.083 178.659 177.584 -0.014 0.000 1.207 126 A CA -0.911 51.114 52.037 -0.019 0.000 0.764 126 A CB 0.601 19.583 19.000 -0.030 0.000 1.341 126 A HN 0.206 nan 8.150 nan 0.000 0.428 127 I N -0.007 120.557 120.570 -0.009 0.000 2.335 127 I HA -0.102 4.068 4.170 -0.000 0.000 0.251 127 I C 0.738 176.849 176.117 -0.010 0.000 1.129 127 I CA 1.739 63.035 61.300 -0.007 0.000 1.402 127 I CB -0.935 37.063 38.000 -0.004 0.000 1.069 127 I HN 0.402 nan 8.210 nan 0.000 0.424 128 S N 0.289 115.982 115.700 -0.013 0.000 2.593 128 S HA 0.466 4.936 4.470 -0.000 0.000 0.178 128 S C 0.189 174.779 174.600 -0.016 0.000 1.114 128 S CA -0.626 57.566 58.200 -0.013 0.000 1.199 128 S CB 0.713 63.907 63.200 -0.010 0.000 1.564 128 S HN 0.322 nan 8.310 nan 0.000 0.407 129 A N 2.323 125.129 122.820 -0.023 0.000 2.553 129 A HA 0.149 4.469 4.320 -0.000 0.000 0.258 129 A C 1.266 178.840 177.584 -0.017 0.000 1.069 129 A CA 0.183 52.202 52.037 -0.029 0.000 0.767 129 A CB 0.055 19.033 19.000 -0.036 0.000 0.997 129 A HN 0.639 nan 8.150 nan 0.000 0.512 130 D N 3.126 123.519 120.400 -0.011 0.000 2.355 130 D HA -0.031 4.609 4.640 -0.000 0.000 0.218 130 D C 1.440 177.745 176.300 0.009 0.000 1.004 130 D CA 0.914 54.915 54.000 0.002 0.000 0.880 130 D CB -0.632 40.177 40.800 0.014 0.000 0.911 130 D HN 0.527 nan 8.370 nan 0.000 0.528 131 G N 2.149 110.949 108.800 0.000 0.000 2.514 131 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 131 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 131 G C -0.605 174.308 174.900 0.021 0.000 1.198 131 G CA 0.865 45.970 45.100 0.008 0.000 0.780 131 G HN 0.315 nan 8.290 nan 0.000 0.565 132 P HA -0.239 nan 4.420 nan 0.000 0.216 132 P C 2.030 179.365 177.300 0.059 0.000 1.167 132 P CA 1.955 65.074 63.100 0.032 0.000 0.933 132 P CB -0.170 31.537 31.700 0.012 0.000 0.793 133 M N -1.047 118.574 119.600 0.036 0.000 2.159 133 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 133 M C 1.527 177.880 176.300 0.089 0.000 1.063 133 M CA 1.774 57.102 55.300 0.047 0.000 1.110 133 M CB -1.204 31.395 32.600 -0.000 0.000 1.374 133 M HN -0.169 nan 8.290 nan 0.000 0.411 134 N N 0.187 118.922 118.700 0.060 0.000 2.142 134 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 134 N C 1.743 177.292 175.510 0.065 0.000 1.023 134 N CA 1.235 54.318 53.050 0.054 0.000 0.852 134 N CB -0.594 37.915 38.487 0.037 0.000 0.998 134 N HN 0.342 nan 8.380 nan 0.000 0.424 135 L N 0.682 121.944 121.223 0.066 0.000 1.961 135 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 135 L C 2.185 179.098 176.870 0.071 0.000 1.072 135 L CA 1.729 56.601 54.840 0.054 0.000 0.749 135 L CB -1.417 40.672 42.059 0.050 0.000 0.889 135 L HN 0.183 nan 8.230 nan 0.000 0.432 136 Y N 0.741 121.038 120.300 -0.006 0.000 2.096 136 Y HA -0.309 4.241 4.550 -0.000 0.000 0.278 136 Y C 2.251 178.148 175.900 -0.005 0.000 1.192 136 Y CA 2.408 60.505 58.100 -0.006 0.000 1.143 136 Y CB -0.685 37.771 38.460 -0.006 0.000 0.963 136 Y HN 0.275 nan 8.280 nan 0.000 0.505 137 G N -0.825 108.082 108.800 0.177 0.000 2.443 137 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 137 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 137 G C 1.710 176.601 174.900 -0.015 0.000 1.131 137 G CA 0.703 45.854 45.100 0.085 0.000 0.775 137 G HN 0.647 nan 8.290 nan 0.000 0.547 138 A N 0.227 123.038 122.820 -0.015 0.000 1.929 138 A HA 0.150 4.470 4.320 -0.000 0.000 0.216 138 A C 2.560 180.112 177.584 -0.054 0.000 1.176 138 A CA 1.598 53.623 52.037 -0.020 0.000 0.628 138 A CB -0.421 18.574 19.000 -0.008 0.000 0.816 138 A HN 0.223 nan 8.150 nan 0.000 0.444 139 V N 0.372 120.224 119.914 -0.104 0.000 2.307 139 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 139 V C 2.507 178.515 176.094 -0.144 0.000 1.045 139 V CA 2.355 64.578 62.300 -0.128 0.000 1.024 139 V CB -0.737 30.980 31.823 -0.176 0.000 0.651 139 V HN 0.677 nan 8.190 nan 0.000 0.449 140 K N 0.380 120.650 120.400 -0.217 0.000 2.113 140 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 140 K C 1.798 178.353 176.600 -0.075 0.000 1.047 140 K CA 1.788 57.966 56.287 -0.182 0.000 0.928 140 K CB -0.375 31.996 32.500 -0.215 0.000 0.716 140 K HN 0.319 nan 8.250 nan 0.000 0.446 141 V N 0.285 120.174 119.914 -0.042 0.000 2.649 141 V HA -0.039 4.081 4.120 -0.000 0.000 0.248 141 V C 2.242 178.356 176.094 0.033 0.000 1.054 141 V CA 1.567 63.875 62.300 0.014 0.000 1.073 141 V CB -0.243 31.604 31.823 0.041 0.000 0.699 141 V HN 0.491 nan 8.190 nan 0.000 0.463 142 A N 0.181 123.003 122.820 0.004 0.000 1.968 142 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 142 A C 2.226 179.807 177.584 -0.004 0.000 1.169 142 A CA 1.383 53.422 52.037 0.005 0.000 0.638 142 A CB -0.510 18.481 19.000 -0.014 0.000 0.812 142 A HN 0.531 nan 8.150 nan 0.000 0.446 143 A N -0.732 122.073 122.820 -0.025 0.000 2.239 143 A HA 0.110 4.430 4.320 -0.000 0.000 0.209 143 A C 0.556 178.133 177.584 -0.011 0.000 1.171 143 A CA 0.785 52.805 52.037 -0.028 0.000 0.768 143 A CB -0.304 18.664 19.000 -0.054 0.000 0.790 143 A HN 0.377 nan 8.150 nan 0.000 0.478 144 D N -0.627 119.778 120.400 0.009 0.000 2.308 144 D HA 0.325 4.965 4.640 -0.000 0.000 0.242 144 D C 0.777 177.100 176.300 0.038 0.000 1.059 144 D CA -0.419 53.596 54.000 0.025 0.000 0.830 144 D CB 1.128 41.953 40.800 0.042 0.000 1.161 144 D HN 0.074 nan 8.370 nan 0.000 0.494 145 K N 1.971 122.386 120.400 0.026 0.000 2.103 145 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 145 K C 1.225 177.842 176.600 0.028 0.000 1.048 145 K CA 0.725 57.024 56.287 0.021 0.000 0.930 145 K CB 0.088 32.595 32.500 0.011 0.000 0.716 145 K HN 0.404 nan 8.250 nan 0.000 0.444 146 N N 0.896 119.624 118.700 0.047 0.000 2.651 146 N HA -0.070 4.670 4.740 -0.000 0.000 0.193 146 N C 0.030 175.559 175.510 0.033 0.000 1.149 146 N CA 0.714 53.795 53.050 0.052 0.000 0.933 146 N CB 0.098 38.647 38.487 0.102 0.000 0.974 146 N HN 0.003 nan 8.380 nan 0.000 0.448 147 S N 0.525 116.262 115.700 0.061 0.000 2.519 147 S HA 0.256 4.726 4.470 -0.000 0.000 0.245 147 S C 0.189 174.784 174.600 -0.009 0.000 1.152 147 S CA -0.312 57.911 58.200 0.039 0.000 1.175 147 S CB 0.397 63.686 63.200 0.148 0.000 0.829 147 S HN 0.167 nan 8.310 nan 0.000 0.472 148 R N -0.085 120.393 120.500 -0.037 0.000 2.599 148 R HA 0.561 4.901 4.340 -0.000 0.000 0.295 148 R C 0.872 177.162 176.300 -0.016 0.000 0.963 148 R CA -0.289 55.803 56.100 -0.014 0.000 0.883 148 R CB 1.545 31.842 30.300 -0.005 0.000 1.171 148 R HN 0.292 nan 8.270 nan 0.000 0.450 149 G N 1.753 110.566 108.800 0.022 0.000 2.179 149 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 149 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 149 G C 1.018 175.995 174.900 0.127 0.000 0.977 149 G CA 0.012 45.150 45.100 0.063 0.000 0.641 149 G HN 0.541 nan 8.290 nan 0.000 0.533 150 R N 0.568 121.084 120.500 0.026 0.000 2.119 150 R HA 0.335 4.675 4.340 -0.000 0.000 0.222 150 R C 1.573 177.811 176.300 -0.104 0.000 1.088 150 R CA 1.566 57.630 56.100 -0.061 0.000 0.984 150 R CB -0.363 29.849 30.300 -0.146 0.000 0.884 150 R HN 1.679 nan 8.270 nan 0.000 0.447 151 G N -0.259 108.547 108.800 0.010 0.000 2.408 151 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.682 151 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.682 151 G C -0.864 174.058 174.900 0.037 0.000 1.303 151 G CA -0.692 44.396 45.100 -0.020 0.000 0.966 151 G HN -0.003 nan 8.290 nan 0.000 0.560 152 V N 1.559 121.509 119.914 0.060 0.000 2.655 152 V HA 0.534 4.654 4.120 -0.000 0.000 0.300 152 V C 1.065 177.207 176.094 0.081 0.000 1.044 152 V CA 0.612 62.977 62.300 0.107 0.000 1.095 152 V CB 0.676 32.580 31.823 0.135 0.000 0.952 152 V HN 1.147 nan 8.190 nan 0.000 0.485 153 L N 3.787 125.090 121.223 0.133 0.000 2.393 153 L HA 0.875 5.215 4.340 -0.000 0.000 0.260 153 L C -1.059 175.899 176.870 0.146 0.000 1.002 153 L CA -0.817 54.091 54.840 0.113 0.000 0.818 153 L CB 2.093 44.222 42.059 0.118 0.000 1.369 153 L HN 0.285 nan 8.230 nan 0.000 0.412 154 V N 1.806 121.771 119.914 0.085 0.000 2.630 154 V HA 0.653 4.773 4.120 -0.000 0.000 0.305 154 V C -0.186 175.932 176.094 0.040 0.000 1.046 154 V CA -0.541 61.786 62.300 0.046 0.000 0.934 154 V CB 2.221 33.996 31.823 -0.081 0.000 1.003 154 V HN 0.591 nan 8.190 nan 0.000 0.451 155 V N 5.408 125.330 119.914 0.013 0.000 2.524 155 V HA 0.559 4.679 4.120 -0.000 0.000 0.297 155 V C -0.753 175.329 176.094 -0.020 0.000 1.035 155 V CA -0.234 62.069 62.300 0.007 0.000 0.867 155 V CB 1.603 33.441 31.823 0.026 0.000 1.004 155 V HN 0.655 nan 8.190 nan 0.000 0.426 156 L N 4.530 125.739 121.223 -0.024 0.000 2.513 156 L HA 0.575 4.915 4.340 -0.000 0.000 0.261 156 L C -0.326 176.547 176.870 0.006 0.000 0.945 156 L CA -0.701 54.138 54.840 -0.002 0.000 0.848 156 L CB 2.535 44.590 42.059 -0.006 0.000 1.334 156 L HN 0.702 nan 8.230 nan 0.000 0.407 157 N N 2.739 121.446 118.700 0.011 0.000 2.756 157 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 157 N C -0.224 175.252 175.510 -0.056 0.000 1.062 157 N CA 1.213 54.258 53.050 -0.008 0.000 0.696 157 N CB -0.820 37.673 38.487 0.010 0.000 0.946 157 N HN 0.853 nan 8.380 nan 0.000 0.548 158 D N -2.925 117.448 120.400 -0.044 0.000 2.978 158 D HA -0.212 4.428 4.640 -0.000 0.000 0.205 158 D C 0.286 176.516 176.300 -0.118 0.000 1.093 158 D CA 1.432 55.395 54.000 -0.061 0.000 1.006 158 D CB -0.522 40.241 40.800 -0.061 0.000 1.116 158 D HN 0.524 nan 8.370 nan 0.000 0.419 159 R N -0.248 120.147 120.500 -0.175 0.000 2.604 159 R HA 0.716 5.056 4.340 -0.000 0.000 0.287 159 R C 0.082 176.320 176.300 -0.104 0.000 0.970 159 R CA -0.391 55.538 56.100 -0.285 0.000 0.946 159 R CB 1.277 31.122 30.300 -0.759 0.000 1.127 159 R HN -0.003 nan 8.270 nan 0.000 0.473 160 I N 1.670 122.232 120.570 -0.012 0.000 2.390 160 I HA 0.439 4.609 4.170 -0.000 0.000 0.283 160 I C 0.306 176.568 176.117 0.241 0.000 1.016 160 I CA -0.479 60.885 61.300 0.106 0.000 1.151 160 I CB 2.003 40.072 38.000 0.114 0.000 1.293 160 I HN 0.606 nan 8.210 nan 0.000 0.458 161 G N 3.067 112.016 108.800 0.249 0.000 2.420 161 G HA2 0.427 4.387 3.960 -0.000 0.000 0.331 161 G HA3 0.427 4.387 3.960 -0.000 0.000 0.331 161 G C -0.647 174.353 174.900 0.167 0.000 1.168 161 G CA -0.485 44.789 45.100 0.290 0.000 0.936 161 G HN 0.470 nan 8.290 nan 0.000 0.479 162 S N 0.522 116.314 115.700 0.152 0.000 2.531 162 S HA 0.350 4.819 4.470 -0.000 0.000 0.279 162 S C 1.677 176.262 174.600 -0.026 0.000 1.305 162 S CA 0.178 58.398 58.200 0.034 0.000 1.058 162 S CB 0.809 63.994 63.200 -0.026 0.000 0.899 162 S HN 1.165 nan 8.310 nan 0.000 0.493 163 A N 5.644 128.434 122.820 -0.050 0.000 2.225 163 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 163 A C 2.150 179.699 177.584 -0.058 0.000 1.164 163 A CA 0.736 52.741 52.037 -0.053 0.000 0.710 163 A CB -0.360 18.609 19.000 -0.051 0.000 0.780 163 A HN 0.769 nan 8.150 nan 0.000 0.473 164 R N -1.590 118.785 120.500 -0.208 0.000 2.246 164 R HA 0.106 4.446 4.340 -0.000 0.000 0.199 164 R C 0.336 176.347 176.300 -0.482 0.000 0.984 164 R CA 0.925 56.791 56.100 -0.389 0.000 1.015 164 R CB -0.166 29.770 30.300 -0.606 0.000 0.930 164 R HN 0.543 nan 8.270 nan 0.000 0.475 165 F N -0.670 119.261 119.950 -0.030 0.000 2.747 165 F HA 0.299 4.826 4.527 0.000 0.000 0.305 165 F C 0.930 176.712 175.800 -0.031 0.000 1.065 165 F CA -0.909 57.065 58.000 -0.044 0.000 1.230 165 F CB -0.058 38.916 39.000 -0.043 0.000 1.027 165 F HN -0.292 nan 8.300 nan 0.000 0.607 166 I N 1.456 122.125 120.570 0.164 0.000 2.938 166 I HA 0.279 4.449 4.170 -0.000 0.000 0.285 166 I C 0.730 176.954 176.117 0.178 0.000 1.182 166 I CA 0.138 61.540 61.300 0.170 0.000 1.388 166 I CB 0.205 38.309 38.000 0.173 0.000 1.390 166 I HN 0.284 nan 8.210 nan 0.000 0.600 167 S N 3.217 119.090 115.700 0.287 0.000 2.656 167 S HA 0.309 4.779 4.470 -0.000 0.000 0.265 167 S C -0.986 173.667 174.600 0.088 0.000 1.110 167 S CA -1.146 57.201 58.200 0.245 0.000 0.821 167 S CB 1.548 64.799 63.200 0.085 0.000 1.099 167 S HN 0.577 nan 8.310 nan 0.000 0.471 168 K N 1.208 121.489 120.400 -0.199 0.000 2.267 168 K HA 0.416 4.735 4.320 -0.000 0.000 0.282 168 K C 0.996 177.433 176.600 -0.272 0.000 1.078 168 K CA 0.226 56.142 56.287 -0.619 0.000 0.903 168 K CB 0.446 32.602 32.500 -0.572 0.000 1.111 168 K HN 0.791 nan 8.250 nan 0.000 0.475 169 T N 0.295 114.713 114.554 -0.227 0.000 3.044 169 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 169 T C 0.534 175.173 174.700 -0.102 0.000 1.081 169 T CA -0.155 61.877 62.100 -0.113 0.000 1.040 169 T CB 0.047 68.877 68.868 -0.063 0.000 0.962 169 T HN 0.382 nan 8.240 nan 0.000 0.506 170 N N -0.172 118.444 118.700 -0.140 0.000 2.225 170 N HA 0.582 5.322 4.740 -0.000 0.000 0.298 170 N C 0.904 176.352 175.510 -0.103 0.000 1.076 170 N CA 0.093 53.086 53.050 -0.095 0.000 0.792 170 N CB 2.247 40.693 38.487 -0.067 0.000 1.498 170 N HN 0.066 nan 8.380 nan 0.000 0.474 171 A N 1.854 124.636 122.820 -0.064 0.000 1.877 171 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 171 A C 1.189 178.756 177.584 -0.029 0.000 1.186 171 A CA 1.791 53.800 52.037 -0.047 0.000 0.620 171 A CB -0.147 18.834 19.000 -0.031 0.000 0.822 171 A HN 0.612 nan 8.150 nan 0.000 0.443 172 S N -1.177 114.512 115.700 -0.018 0.000 2.900 172 S HA 0.153 4.623 4.470 -0.000 0.000 0.253 172 S C 0.400 175.005 174.600 0.009 0.000 1.029 172 S CA 0.171 58.374 58.200 0.006 0.000 1.096 172 S CB 0.242 63.452 63.200 0.016 0.000 1.067 172 S HN 0.771 nan 8.310 nan 0.000 0.610 173 T N -0.054 114.497 114.554 -0.005 0.000 2.874 173 T HA 0.560 4.910 4.350 -0.000 0.000 0.281 173 T C 1.306 176.020 174.700 0.023 0.000 0.994 173 T CA -0.717 61.387 62.100 0.007 0.000 1.015 173 T CB 0.732 69.602 68.868 0.002 0.000 1.028 173 T HN -0.008 nan 8.240 nan 0.000 0.523 174 L N 0.553 121.796 121.223 0.034 0.000 1.988 174 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 174 L C 1.962 178.882 176.870 0.083 0.000 1.071 174 L CA 1.428 56.301 54.840 0.056 0.000 0.744 174 L CB -0.496 41.588 42.059 0.042 0.000 0.893 174 L HN 0.818 nan 8.230 nan 0.000 0.433 175 D N -1.272 119.168 120.400 0.067 0.000 2.644 175 D HA -0.116 4.524 4.640 -0.000 0.000 0.252 175 D C 1.430 177.786 176.300 0.094 0.000 1.254 175 D CA 0.317 54.371 54.000 0.091 0.000 0.884 175 D CB -0.254 40.587 40.800 0.068 0.000 1.034 175 D HN 0.087 nan 8.370 nan 0.000 0.473 176 T N -0.730 113.859 114.554 0.058 0.000 2.746 176 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 176 T C 0.299 174.917 174.700 -0.137 0.000 1.039 176 T CA 0.568 62.615 62.100 -0.088 0.000 1.142 176 T CB -0.356 68.369 68.868 -0.238 0.000 0.866 176 T HN 0.131 nan 8.240 nan 0.000 0.444 177 F N 2.992 123.003 119.950 0.102 0.000 2.438 177 F HA 0.476 5.003 4.527 -0.000 0.000 0.356 177 F C 0.658 176.578 175.800 0.200 0.000 1.099 177 F CA -0.368 57.708 58.000 0.127 0.000 1.185 177 F CB 0.694 39.775 39.000 0.135 0.000 1.115 177 F HN 0.212 nan 8.300 nan 0.000 0.526 178 K N 1.274 121.828 120.400 0.257 0.000 2.672 178 K HA 0.869 5.189 4.320 -0.000 0.000 0.295 178 K C -2.042 174.517 176.600 -0.067 0.000 1.042 178 K CA -1.355 54.982 56.287 0.084 0.000 0.869 178 K CB 1.615 34.186 32.500 0.118 0.000 1.541 178 K HN 0.493 nan 8.250 nan 0.000 0.396 179 A N 1.479 124.148 122.820 -0.252 0.000 2.745 179 A HA 0.391 4.711 4.320 -0.000 0.000 0.301 179 A C -2.004 175.456 177.584 -0.207 0.000 1.188 179 A CA -1.275 50.651 52.037 -0.186 0.000 0.746 179 A CB 0.794 19.689 19.000 -0.174 0.000 1.207 179 A HN 0.599 nan 8.150 nan 0.000 0.432 180 P HA -0.179 nan 4.420 nan 0.000 0.219 180 P C 0.781 178.012 177.300 -0.116 0.000 1.146 180 P CA 1.444 64.482 63.100 -0.104 0.000 0.808 180 P CB 0.624 32.286 31.700 -0.064 0.000 0.779 181 E N -0.821 119.292 120.200 -0.146 0.000 2.251 181 E HA -0.035 4.315 4.350 -0.000 0.000 0.194 181 E C 1.808 178.269 176.600 -0.230 0.000 0.964 181 E CA 0.528 56.834 56.400 -0.157 0.000 0.868 181 E CB 0.045 29.660 29.700 -0.141 0.000 0.828 181 E HN 0.070 nan 8.360 nan 0.000 0.481 182 E N -0.588 119.412 120.200 -0.333 0.000 2.035 182 E HA 0.367 4.717 4.350 -0.000 0.000 0.191 182 E C 0.886 177.316 176.600 -0.284 0.000 0.966 182 E CA 1.008 57.121 56.400 -0.478 0.000 0.823 182 E CB -0.079 29.101 29.700 -0.866 0.000 0.791 182 E HN 0.234 nan 8.360 nan 0.000 0.459 183 G N -1.600 107.036 108.800 -0.273 0.000 2.306 183 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.262 183 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.262 183 G C -1.460 173.252 174.900 -0.313 0.000 1.263 183 G CA -0.654 44.306 45.100 -0.232 0.000 1.088 183 G HN 0.057 nan 8.290 nan 0.000 0.489 184 Y N -0.673 119.668 120.300 0.068 0.000 2.562 184 Y HA 0.701 5.251 4.550 -0.000 0.000 0.343 184 Y C 1.438 177.411 175.900 0.122 0.000 1.025 184 Y CA -0.829 57.330 58.100 0.100 0.000 1.082 184 Y CB 1.853 40.360 38.460 0.078 0.000 1.264 184 Y HN 0.410 nan 8.280 nan 0.000 0.478 185 L N 0.924 122.354 121.223 0.346 0.000 2.375 185 L HA 0.360 4.700 4.340 -0.000 0.000 0.215 185 L C 0.733 177.811 176.870 0.346 0.000 1.108 185 L CA 0.697 55.723 54.840 0.310 0.000 0.830 185 L CB 0.099 42.341 42.059 0.305 0.000 0.959 185 L HN 0.816 nan 8.230 nan 0.000 0.457 186 G N -0.741 108.204 108.800 0.242 0.000 2.466 186 G HA2 0.454 4.414 3.960 -0.000 0.000 0.291 186 G HA3 0.454 4.414 3.960 -0.000 0.000 0.291 186 G C -1.604 173.292 174.900 -0.007 0.000 1.460 186 G CA -0.001 45.145 45.100 0.077 0.000 0.791 186 G HN -0.168 nan 8.290 nan 0.000 0.505 187 V N -2.484 117.405 119.914 -0.043 0.000 3.156 187 V HA 0.899 5.019 4.120 -0.000 0.000 0.311 187 V C -0.559 175.520 176.094 -0.025 0.000 1.208 187 V CA -1.390 60.869 62.300 -0.068 0.000 1.063 187 V CB 1.929 33.696 31.823 -0.094 0.000 1.098 187 V HN 0.859 nan 8.190 nan 0.000 0.452 188 I N 2.216 122.776 120.570 -0.016 0.000 2.503 188 I HA 0.523 4.693 4.170 -0.000 0.000 0.282 188 I C -1.426 174.714 176.117 0.038 0.000 1.059 188 I CA -0.223 61.100 61.300 0.039 0.000 1.081 188 I CB 1.646 39.661 38.000 0.025 0.000 1.210 188 I HN 0.385 nan 8.210 nan 0.000 0.450 189 I N 3.916 124.541 120.570 0.092 0.000 2.689 189 I HA 0.638 4.808 4.170 -0.000 0.000 0.299 189 I C 1.093 177.270 176.117 0.100 0.000 1.059 189 I CA -0.202 61.121 61.300 0.039 0.000 1.055 189 I CB 1.171 39.120 38.000 -0.085 0.000 1.243 189 I HN 0.826 nan 8.210 nan 0.000 0.425 190 G N 4.906 113.735 108.800 0.048 0.000 4.610 190 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.323 190 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.323 190 G C 0.402 175.334 174.900 0.054 0.000 1.377 190 G CA 1.150 46.281 45.100 0.052 0.000 1.023 190 G HN 0.673 nan 8.290 nan 0.000 0.755 191 D N -0.810 119.639 120.400 0.081 0.000 2.738 191 D HA 0.193 4.833 4.640 -0.000 0.000 0.345 191 D C 0.371 176.715 176.300 0.074 0.000 1.465 191 D CA 0.070 54.120 54.000 0.084 0.000 0.935 191 D CB 0.077 40.918 40.800 0.068 0.000 1.543 191 D HN 0.376 nan 8.370 nan 0.000 0.399 192 K N 0.103 120.554 120.400 0.085 0.000 2.211 192 K HA 0.553 4.873 4.320 -0.000 0.000 0.237 192 K C -0.343 176.261 176.600 0.006 0.000 1.002 192 K CA -0.818 55.471 56.287 0.003 0.000 0.885 192 K CB 1.623 34.075 32.500 -0.079 0.000 1.136 192 K HN -0.044 nan 8.250 nan 0.000 0.448 193 I N 0.832 121.307 120.570 -0.158 0.000 2.493 193 I HA 0.252 4.422 4.170 -0.000 0.000 0.298 193 I C -1.089 174.832 176.117 -0.326 0.000 0.998 193 I CA -0.487 60.705 61.300 -0.179 0.000 1.137 193 I CB 0.998 38.856 38.000 -0.238 0.000 1.310 193 I HN 0.350 nan 8.210 nan 0.000 0.445 194 Y N 5.351 125.502 120.300 -0.248 0.000 2.488 194 Y HA 0.425 4.975 4.550 -0.000 0.000 0.330 194 Y C -1.067 174.730 175.900 -0.173 0.000 1.013 194 Y CA -0.667 57.346 58.100 -0.146 0.000 1.304 194 Y CB 0.791 39.208 38.460 -0.072 0.000 1.098 194 Y HN 0.320 nan 8.280 nan 0.000 0.498 195 Y N 2.815 123.189 120.300 0.123 0.000 2.365 195 Y HA 0.202 4.752 4.550 -0.000 0.000 0.340 195 Y C 1.075 177.040 175.900 0.107 0.000 1.016 195 Y CA -0.271 57.891 58.100 0.102 0.000 1.196 195 Y CB 1.275 39.772 38.460 0.061 0.000 1.167 195 Y HN 0.650 nan 8.280 nan 0.000 0.509 196 Q N 1.136 121.110 119.800 0.291 0.000 2.388 196 Q HA 0.112 4.452 4.340 -0.000 0.000 0.204 196 Q C 0.434 176.529 176.000 0.159 0.000 0.946 196 Q CA 0.815 56.734 55.803 0.194 0.000 0.880 196 Q CB 0.470 29.306 28.738 0.163 0.000 0.997 196 Q HN 0.730 nan 8.270 nan 0.000 0.552 197 T N -1.136 113.520 114.554 0.170 0.000 2.910 197 T HA 0.719 5.069 4.350 -0.000 0.000 0.287 197 T C -0.829 173.931 174.700 0.101 0.000 1.050 197 T CA -1.013 61.160 62.100 0.121 0.000 1.011 197 T CB 2.035 70.969 68.868 0.111 0.000 1.195 197 T HN -0.008 nan 8.240 nan 0.000 0.540 198 R N 0.540 121.084 120.500 0.073 0.000 2.533 198 R HA 0.444 4.784 4.340 -0.000 0.000 0.288 198 R C -0.682 175.654 176.300 0.060 0.000 1.039 198 R CA -0.890 55.233 56.100 0.038 0.000 0.909 198 R CB 2.055 32.362 30.300 0.011 0.000 1.195 198 R HN 0.646 nan 8.270 nan 0.000 0.438 199 L N 1.895 123.138 121.223 0.034 0.000 2.543 199 L HA -0.039 4.301 4.340 -0.000 0.000 0.285 199 L C -0.138 176.765 176.870 0.055 0.000 1.236 199 L CA 1.051 55.921 54.840 0.051 0.000 0.871 199 L CB 0.471 42.446 42.059 -0.140 0.000 1.121 199 L HN 0.742 nan 8.230 nan 0.000 0.501 200 D N 3.520 123.983 120.400 0.104 0.000 2.943 200 D HA 0.273 4.913 4.640 -0.000 0.000 0.347 200 D C -1.009 175.336 176.300 0.074 0.000 1.305 200 D CA -0.250 53.800 54.000 0.083 0.000 0.870 200 D CB 0.250 41.099 40.800 0.082 0.000 1.081 200 D HN 0.230 nan 8.370 nan 0.000 0.492 201 K N -0.326 120.108 120.400 0.056 0.000 2.536 201 K HA 0.354 4.674 4.320 -0.000 0.000 0.269 201 K C -0.805 175.788 176.600 -0.012 0.000 0.965 201 K CA -0.970 55.322 56.287 0.009 0.000 0.860 201 K CB 1.608 34.123 32.500 0.025 0.000 1.423 201 K HN -0.145 nan 8.250 nan 0.000 0.438 202 V N 3.868 123.629 119.914 -0.255 0.000 2.673 202 V HA 0.101 4.220 4.120 -0.000 0.000 0.303 202 V C 0.386 176.409 176.094 -0.118 0.000 1.046 202 V CA 0.541 62.619 62.300 -0.371 0.000 1.126 202 V CB -0.190 31.051 31.823 -0.969 0.000 0.934 202 V HN 0.837 nan 8.190 nan 0.000 0.487 203 H N 1.693 120.690 119.070 -0.122 0.000 2.960 203 H HA 0.408 4.964 4.556 -0.000 0.000 0.323 203 H C 0.530 175.855 175.328 -0.005 0.000 1.326 203 H CA -0.111 55.921 56.048 -0.026 0.000 1.124 203 H CB 0.819 30.559 29.762 -0.037 0.000 1.853 203 H HN 0.719 nan 8.280 nan 0.000 0.536 204 T N -0.923 113.676 114.554 0.075 0.000 8.188 204 T HA -0.431 3.919 4.350 -0.000 0.000 0.253 204 T C 1.813 176.478 174.700 -0.058 0.000 1.618 204 T CA 4.241 66.346 62.100 0.008 0.000 1.500 204 T CB -2.541 66.355 68.868 0.047 0.000 1.763 204 T HN 1.238 nan 8.240 nan 0.000 0.450 205 T N -0.052 114.441 114.554 -0.102 0.000 2.946 205 T HA -0.087 4.263 4.350 -0.000 0.000 0.271 205 T C 1.844 176.484 174.700 -0.101 0.000 1.104 205 T CA 1.680 63.728 62.100 -0.088 0.000 1.114 205 T CB -0.497 68.317 68.868 -0.089 0.000 0.867 205 T HN 0.755 nan 8.240 nan 0.000 0.513 206 R N 0.897 121.308 120.500 -0.148 0.000 2.334 206 R HA 0.314 4.654 4.340 -0.000 0.000 0.216 206 R C 0.900 177.167 176.300 -0.056 0.000 0.905 206 R CA -0.119 55.907 56.100 -0.123 0.000 1.064 206 R CB 0.264 30.454 30.300 -0.183 0.000 1.046 206 R HN 0.352 nan 8.270 nan 0.000 0.508 207 S N 0.193 115.890 115.700 -0.005 0.000 2.580 207 S HA 0.101 4.571 4.470 -0.000 0.000 0.274 207 S C 1.486 176.039 174.600 -0.079 0.000 1.329 207 S CA -0.680 57.567 58.200 0.077 0.000 1.036 207 S CB 1.356 64.644 63.200 0.148 0.000 0.919 207 S HN 0.105 nan 8.310 nan 0.000 0.515 208 V N 2.847 122.580 119.914 -0.302 0.000 2.436 208 V HA 0.332 4.452 4.120 -0.000 0.000 0.240 208 V C 0.687 176.592 176.094 -0.314 0.000 1.040 208 V CA 0.168 62.262 62.300 -0.344 0.000 1.052 208 V CB -1.476 30.087 31.823 -0.433 0.000 0.707 208 V HN 0.735 nan 8.190 nan 0.000 0.469 209 F N 2.844 122.733 119.950 -0.101 0.000 2.623 209 F HA 0.319 4.846 4.527 -0.000 0.000 0.381 209 F C 0.344 176.075 175.800 -0.115 0.000 1.081 209 F CA 0.880 58.786 58.000 -0.156 0.000 1.293 209 F CB -0.633 38.203 39.000 -0.273 0.000 1.006 209 F HN 0.332 nan 8.300 nan 0.000 0.578 210 D N 2.142 122.585 120.400 0.072 0.000 2.616 210 D HA 0.220 4.860 4.640 -0.000 0.000 0.238 210 D C -0.805 175.514 176.300 0.032 0.000 1.354 210 D CA -0.421 53.598 54.000 0.033 0.000 0.970 210 D CB 1.557 42.365 40.800 0.012 0.000 1.369 210 D HN 0.340 nan 8.370 nan 0.000 0.585 211 V N 4.312 124.246 119.914 0.033 0.000 3.140 211 V HA 0.159 4.279 4.120 -0.000 0.000 0.379 211 V C 0.905 177.031 176.094 0.054 0.000 1.296 211 V CA 0.556 62.886 62.300 0.049 0.000 1.351 211 V CB -0.350 31.523 31.823 0.084 0.000 1.311 211 V HN 0.738 nan 8.190 nan 0.000 0.508 212 T N 0.788 115.366 114.554 0.039 0.000 2.978 212 T HA 0.060 4.410 4.350 -0.000 0.000 0.262 212 T C 1.098 175.815 174.700 0.029 0.000 1.063 212 T CA 0.906 63.026 62.100 0.033 0.000 1.140 212 T CB -0.114 68.768 68.868 0.024 0.000 0.886 212 T HN 0.518 nan 8.240 nan 0.000 0.470 213 N N 1.866 120.582 118.700 0.026 0.000 2.610 213 N HA 0.312 5.052 4.740 -0.000 0.000 0.309 213 N C -1.268 174.257 175.510 0.025 0.000 1.536 213 N CA 0.050 53.113 53.050 0.022 0.000 0.954 213 N CB 1.408 39.905 38.487 0.017 0.000 1.310 213 N HN 0.146 nan 8.380 nan 0.000 0.502 214 V N 0.553 120.486 119.914 0.032 0.000 2.487 214 V HA 0.231 4.351 4.120 -0.000 0.000 0.298 214 V C 0.670 176.784 176.094 0.034 0.000 1.028 214 V CA -0.691 61.630 62.300 0.034 0.000 0.860 214 V CB 2.552 34.401 31.823 0.043 0.000 0.991 214 V HN 0.123 nan 8.190 nan 0.000 0.427 215 D N 2.625 123.042 120.400 0.028 0.000 2.107 215 D HA 0.048 4.688 4.640 -0.000 0.000 0.204 215 D C 0.669 176.985 176.300 0.028 0.000 0.978 215 D CA 1.177 55.192 54.000 0.025 0.000 0.852 215 D CB 0.631 41.443 40.800 0.020 0.000 1.008 215 D HN 0.489 nan 8.370 nan 0.000 0.458 216 K N -0.426 119.992 120.400 0.029 0.000 2.509 216 K HA 0.469 4.789 4.320 -0.000 0.000 0.266 216 K C -1.120 175.502 176.600 0.037 0.000 0.987 216 K CA -0.626 55.680 56.287 0.031 0.000 0.868 216 K CB 1.879 34.394 32.500 0.025 0.000 1.421 216 K HN -0.142 nan 8.250 nan 0.000 0.444 217 L N 1.838 123.087 121.223 0.043 0.000 2.416 217 L HA 0.522 4.862 4.340 -0.000 0.000 0.263 217 L C -1.809 175.081 176.870 0.033 0.000 1.065 217 L CA -2.025 52.842 54.840 0.045 0.000 0.798 217 L CB 0.803 42.906 42.059 0.073 0.000 1.267 217 L HN 0.648 nan 8.230 nan 0.000 0.467 218 P HA 0.334 nan 4.420 nan 0.000 0.302 218 P C -1.515 175.804 177.300 0.031 0.000 1.301 218 P CA -0.456 62.659 63.100 0.024 0.000 0.745 218 P CB 0.473 32.181 31.700 0.014 0.000 1.331 219 A N -0.452 122.387 122.820 0.033 0.000 2.356 219 A HA 0.665 4.985 4.320 -0.000 0.000 0.310 219 A C -0.977 176.630 177.584 0.039 0.000 1.075 219 A CA -0.511 51.548 52.037 0.036 0.000 0.746 219 A CB 1.064 20.088 19.000 0.040 0.000 1.221 219 A HN 0.324 nan 8.150 nan 0.000 0.443 220 V N -0.441 119.497 119.914 0.040 0.000 2.888 220 V HA 0.769 4.889 4.120 -0.000 0.000 0.309 220 V C -1.241 174.877 176.094 0.041 0.000 1.114 220 V CA -0.904 61.423 62.300 0.046 0.000 0.940 220 V CB 1.838 33.693 31.823 0.054 0.000 1.021 220 V HN 0.718 nan 8.190 nan 0.000 0.426 221 D N 2.163 122.587 120.400 0.040 0.000 2.494 221 D HA 0.770 5.410 4.640 -0.000 0.000 0.259 221 D C -0.657 175.670 176.300 0.044 0.000 1.109 221 D CA -0.360 53.657 54.000 0.029 0.000 1.040 221 D CB 2.106 42.909 40.800 0.006 0.000 1.175 221 D HN 0.696 nan 8.370 nan 0.000 0.584 222 I N 1.209 121.802 120.570 0.039 0.000 2.534 222 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 222 I C -1.057 175.097 176.117 0.062 0.000 1.094 222 I CA -0.667 60.673 61.300 0.065 0.000 1.055 222 I CB 1.717 39.761 38.000 0.073 0.000 1.225 222 I HN 0.018 nan 8.210 nan 0.000 0.435 223 I N 5.884 126.500 120.570 0.076 0.000 2.378 223 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 223 I C -0.275 175.961 176.117 0.198 0.000 0.992 223 I CA -0.771 60.559 61.300 0.051 0.000 1.154 223 I CB 1.286 39.166 38.000 -0.201 0.000 1.315 223 I HN 0.443 nan 8.210 nan 0.000 0.448 224 Y N 4.276 124.619 120.300 0.072 0.000 2.314 224 Y HA 0.547 5.097 4.550 -0.000 0.000 0.334 224 Y C 0.868 176.856 175.900 0.147 0.000 1.266 224 Y CA 0.190 58.354 58.100 0.106 0.000 1.391 224 Y CB 1.338 39.901 38.460 0.171 0.000 1.306 224 Y HN 0.648 nan 8.280 nan 0.000 0.558 225 G N 2.647 111.321 108.800 -0.210 0.000 2.448 225 G HA2 0.572 4.532 3.960 -0.000 0.000 0.324 225 G HA3 0.572 4.532 3.960 -0.000 0.000 0.324 225 G C -2.159 172.756 174.900 0.025 0.000 1.203 225 G CA -0.503 44.567 45.100 -0.049 0.000 0.954 225 G HN 0.732 nan 8.290 nan 0.000 0.480 226 Y N -2.315 118.017 120.300 0.053 0.000 2.818 226 Y HA 0.411 4.961 4.550 -0.000 0.000 0.341 226 Y C 1.266 177.196 175.900 0.050 0.000 1.283 226 Y CA -1.091 57.043 58.100 0.056 0.000 1.075 226 Y CB 0.409 38.945 38.460 0.127 0.000 1.370 226 Y HN 0.459 nan 8.280 nan 0.000 0.448 227 Q N 0.241 120.224 119.800 0.304 0.000 2.082 227 Q HA -0.172 4.168 4.340 -0.000 0.000 0.211 227 Q C -0.187 175.894 176.000 0.136 0.000 1.002 227 Q CA 2.214 58.122 55.803 0.175 0.000 0.868 227 Q CB -0.174 28.653 28.738 0.147 0.000 0.931 227 Q HN 0.676 nan 8.270 nan 0.000 0.414 228 D N 1.416 121.959 120.400 0.237 0.000 2.755 228 D HA 0.046 4.686 4.640 -0.000 0.000 0.257 228 D C -0.930 175.386 176.300 0.027 0.000 1.291 228 D CA -0.066 54.010 54.000 0.128 0.000 0.836 228 D CB -0.105 40.787 40.800 0.153 0.000 1.059 228 D HN 0.283 nan 8.370 nan 0.000 0.486 229 D N 0.731 120.961 120.400 -0.284 0.000 2.583 229 D HA -0.005 4.634 4.640 -0.000 0.000 0.232 229 D C -2.486 173.630 176.300 -0.308 0.000 1.128 229 D CA -0.991 52.644 54.000 -0.608 0.000 0.859 229 D CB 0.120 40.517 40.800 -0.671 0.000 1.169 229 D HN 0.010 nan 8.370 nan 0.000 0.481 230 P HA 0.122 nan 4.420 nan 0.000 0.282 230 P C 0.489 177.511 177.300 -0.464 0.000 1.274 230 P CA -0.440 62.301 63.100 -0.598 0.000 0.770 230 P CB 0.697 31.670 31.700 -1.212 0.000 0.867 231 E N 2.708 122.752 120.200 -0.260 0.000 2.427 231 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 231 E C 0.674 177.322 176.600 0.080 0.000 1.028 231 E CA 0.833 57.225 56.400 -0.013 0.000 0.864 231 E CB -0.629 29.054 29.700 -0.028 0.000 0.813 231 E HN 0.533 nan 8.360 nan 0.000 0.514 232 Y N -0.767 119.594 120.300 0.103 0.000 2.571 232 Y HA 0.191 4.741 4.550 -0.000 0.000 0.294 232 Y C 1.933 177.874 175.900 0.069 0.000 1.141 232 Y CA 0.197 58.346 58.100 0.081 0.000 1.308 232 Y CB -0.395 38.097 38.460 0.054 0.000 1.002 232 Y HN -0.013 nan 8.280 nan 0.000 0.551 233 M N -0.232 119.438 119.600 0.117 0.000 2.254 233 M HA -0.034 4.446 4.480 -0.000 0.000 0.265 233 M C 1.299 177.570 176.300 -0.049 0.000 1.066 233 M CA 1.469 56.803 55.300 0.056 0.000 1.123 233 M CB -0.719 31.791 32.600 -0.150 0.000 1.388 233 M HN 0.340 nan 8.290 nan 0.000 0.425 234 Y N 0.011 120.323 120.300 0.020 0.000 2.163 234 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 234 Y C 2.307 178.234 175.900 0.046 0.000 1.136 234 Y CA 1.621 59.728 58.100 0.011 0.000 1.147 234 Y CB -0.700 37.740 38.460 -0.033 0.000 0.987 234 Y HN 0.228 nan 8.280 nan 0.000 0.509 235 D N 0.087 120.620 120.400 0.222 0.000 2.133 235 D HA -0.275 4.365 4.640 -0.000 0.000 0.192 235 D C 2.222 178.610 176.300 0.147 0.000 1.001 235 D CA 1.512 55.609 54.000 0.162 0.000 0.844 235 D CB -0.486 40.407 40.800 0.155 0.000 0.944 235 D HN 0.365 nan 8.370 nan 0.000 0.447 236 A N 1.030 123.937 122.820 0.144 0.000 1.848 236 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 236 A C 2.526 180.198 177.584 0.146 0.000 1.220 236 A CA 2.815 54.932 52.037 0.132 0.000 0.645 236 A CB -1.100 17.942 19.000 0.070 0.000 0.842 236 A HN 0.224 nan 8.150 nan 0.000 0.451 237 S N -0.159 115.584 115.700 0.072 0.000 2.380 237 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 237 S C 1.777 176.453 174.600 0.126 0.000 1.043 237 S CA 1.835 60.077 58.200 0.070 0.000 1.038 237 S CB -0.723 62.499 63.200 0.037 0.000 0.872 237 S HN 0.506 nan 8.310 nan 0.000 0.456 238 I N 1.053 121.697 120.570 0.123 0.000 2.286 238 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 238 I C 2.131 178.312 176.117 0.107 0.000 1.115 238 I CA 0.960 62.324 61.300 0.105 0.000 1.392 238 I CB -0.351 37.705 38.000 0.094 0.000 1.065 238 I HN 0.129 nan 8.210 nan 0.000 0.418 239 K N 0.220 120.704 120.400 0.141 0.000 2.283 239 K HA -0.139 4.181 4.320 -0.000 0.000 0.202 239 K C 1.287 177.905 176.600 0.031 0.000 1.048 239 K CA 1.346 57.691 56.287 0.097 0.000 0.948 239 K CB -0.460 32.114 32.500 0.124 0.000 0.742 239 K HN 0.464 nan 8.250 nan 0.000 0.458 240 H N -0.770 118.317 119.070 0.027 0.000 2.594 240 H HA 0.250 4.806 4.556 -0.000 0.000 0.279 240 H C 0.162 175.504 175.328 0.023 0.000 1.042 240 H CA 0.209 56.270 56.048 0.023 0.000 1.177 240 H CB 0.453 30.229 29.762 0.022 0.000 1.524 240 H HN 0.270 nan 8.280 nan 0.000 0.537 241 G N 1.331 110.199 108.800 0.113 0.000 2.402 241 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.241 241 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.241 241 G C -0.412 174.534 174.900 0.077 0.000 0.871 241 G CA 0.306 45.451 45.100 0.075 0.000 1.232 241 G HN 0.260 nan 8.290 nan 0.000 0.369 242 V N 3.019 122.977 119.914 0.073 0.000 2.732 242 V HA 0.553 4.673 4.120 -0.000 0.000 0.310 242 V C 1.106 177.231 176.094 0.052 0.000 1.053 242 V CA -0.878 61.459 62.300 0.061 0.000 0.957 242 V CB 1.850 33.710 31.823 0.060 0.000 1.018 242 V HN 0.462 nan 8.190 nan 0.000 0.452 243 K N 1.451 121.878 120.400 0.045 0.000 2.284 243 K HA 0.293 4.613 4.320 -0.000 0.000 0.198 243 K C 0.624 177.251 176.600 0.044 0.000 1.048 243 K CA 0.747 57.058 56.287 0.040 0.000 0.987 243 K CB 0.659 33.179 32.500 0.033 0.000 0.800 243 K HN 0.866 nan 8.250 nan 0.000 0.486 244 G N 0.277 109.107 108.800 0.049 0.000 2.694 244 G HA2 0.705 4.665 3.960 -0.000 0.000 0.290 244 G HA3 0.705 4.665 3.960 -0.000 0.000 0.290 244 G C -1.372 173.565 174.900 0.062 0.000 1.386 244 G CA -0.584 44.549 45.100 0.056 0.000 0.872 244 G HN 0.008 nan 8.290 nan 0.000 0.475 245 I N 0.872 121.485 120.570 0.070 0.000 2.599 245 I HA 0.191 4.361 4.170 -0.000 0.000 0.285 245 I C -0.538 175.637 176.117 0.097 0.000 1.168 245 I CA -0.703 60.645 61.300 0.081 0.000 1.060 245 I CB 2.204 40.262 38.000 0.097 0.000 1.249 245 I HN 0.192 nan 8.210 nan 0.000 0.442 246 V N 5.733 125.706 119.914 0.100 0.000 2.607 246 V HA 0.195 4.315 4.120 -0.000 0.000 0.289 246 V C -0.743 175.451 176.094 0.166 0.000 1.053 246 V CA -0.382 61.984 62.300 0.111 0.000 0.996 246 V CB 1.336 33.216 31.823 0.096 0.000 0.995 246 V HN 0.521 nan 8.190 nan 0.000 0.476 247 Y N 3.817 124.126 120.300 0.014 0.000 2.345 247 Y HA 0.664 5.214 4.550 -0.000 0.000 0.331 247 Y C 0.253 176.140 175.900 -0.022 0.000 0.959 247 Y CA -1.556 56.549 58.100 0.009 0.000 1.204 247 Y CB 1.004 39.480 38.460 0.027 0.000 1.135 247 Y HN 0.710 nan 8.280 nan 0.000 0.477 248 A N 5.601 128.183 122.820 -0.397 0.000 2.785 248 A HA 0.466 4.786 4.320 -0.000 0.000 0.294 248 A C 0.881 177.829 177.584 -1.060 0.000 1.597 248 A CA 0.283 52.005 52.037 -0.524 0.000 1.283 248 A CB -1.193 17.650 19.000 -0.263 0.000 1.088 248 A HN 1.052 nan 8.150 nan 0.000 0.568 249 G N 1.323 109.450 108.800 -1.122 0.000 2.544 249 G HA2 0.309 4.269 3.960 -0.000 0.000 0.242 249 G HA3 0.309 4.269 3.960 -0.000 0.000 0.242 249 G C 0.912 175.517 174.900 -0.491 0.000 1.247 249 G CA -0.480 44.023 45.100 -0.995 0.000 0.840 249 G HN 0.666 nan 8.290 nan 0.000 0.578 250 M N 1.539 120.975 119.600 -0.273 0.000 2.132 250 M HA 0.061 4.541 4.480 -0.000 0.000 0.263 250 M C 2.060 178.297 176.300 -0.105 0.000 1.065 250 M CA 2.002 57.208 55.300 -0.157 0.000 1.122 250 M CB -0.134 32.436 32.600 -0.050 0.000 1.365 250 M HN 0.630 nan 8.290 nan 0.000 0.411 251 G N -1.064 107.691 108.800 -0.076 0.000 2.667 251 G HA2 0.478 4.438 3.960 -0.000 0.000 0.209 251 G HA3 0.478 4.438 3.960 -0.000 0.000 0.209 251 G C -0.108 174.760 174.900 -0.053 0.000 1.963 251 G CA 0.209 45.279 45.100 -0.050 0.000 0.728 251 G HN 0.349 nan 8.290 nan 0.000 0.807 252 A N 0.108 122.911 122.820 -0.029 0.000 3.197 252 A HA 0.527 4.847 4.320 -0.000 0.000 0.263 252 A C 1.382 178.956 177.584 -0.016 0.000 1.524 252 A CA 0.912 52.936 52.037 -0.021 0.000 1.176 252 A CB -1.199 17.798 19.000 -0.005 0.000 1.096 252 A HN 2.170 nan 8.150 nan 0.000 0.655 253 G N -0.175 108.596 108.800 -0.048 0.000 2.148 253 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.254 253 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.254 253 G C 0.566 175.529 174.900 0.105 0.000 0.981 253 G CA 0.364 45.450 45.100 -0.024 0.000 0.670 253 G HN 0.781 nan 8.290 nan 0.000 0.528 254 S N -1.169 114.571 115.700 0.067 0.000 2.572 254 S HA 0.435 4.905 4.470 -0.000 0.000 0.262 254 S C 0.625 175.346 174.600 0.202 0.000 1.375 254 S CA 0.582 58.838 58.200 0.093 0.000 0.996 254 S CB 1.531 64.756 63.200 0.042 0.000 0.892 254 S HN 1.744 nan 8.310 nan 0.000 0.562 255 V N -1.033 118.935 119.914 0.090 0.000 2.888 255 V HA 0.795 4.915 4.120 -0.000 0.000 0.309 255 V C -0.077 175.999 176.094 -0.030 0.000 1.114 255 V CA -0.967 61.340 62.300 0.012 0.000 0.940 255 V CB 1.525 33.269 31.823 -0.133 0.000 1.021 255 V HN 0.926 nan 8.190 nan 0.000 0.426 256 S N 2.889 118.559 115.700 -0.049 0.000 2.686 256 S HA 0.468 4.938 4.470 -0.000 0.000 0.270 256 S C 0.831 175.381 174.600 -0.084 0.000 1.194 256 S CA -0.125 58.044 58.200 -0.052 0.000 0.990 256 S CB 1.087 64.259 63.200 -0.046 0.000 1.029 256 S HN 0.824 nan 8.310 nan 0.000 0.560 257 K N 0.475 120.833 120.400 -0.069 0.000 2.063 257 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 257 K C 2.507 179.045 176.600 -0.104 0.000 1.048 257 K CA 1.496 57.737 56.287 -0.077 0.000 0.928 257 K CB -0.248 32.219 32.500 -0.053 0.000 0.713 257 K HN 0.489 nan 8.250 nan 0.000 0.442 258 R N -0.064 120.376 120.500 -0.099 0.000 2.073 258 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 258 R C 2.565 178.756 176.300 -0.181 0.000 1.134 258 R CA 1.459 57.490 56.100 -0.116 0.000 0.952 258 R CB -0.596 29.645 30.300 -0.097 0.000 0.850 258 R HN 0.339 nan 8.270 nan 0.000 0.433 259 G N 0.686 109.371 108.800 -0.191 0.000 2.408 259 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 259 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 259 G C 0.926 175.568 174.900 -0.430 0.000 1.150 259 G CA 1.015 45.931 45.100 -0.307 0.000 0.776 259 G HN 0.305 nan 8.290 nan 0.000 0.542 260 D N 0.954 121.183 120.400 -0.285 0.000 2.095 260 D HA -0.053 4.587 4.640 -0.000 0.000 0.192 260 D C 2.659 178.797 176.300 -0.271 0.000 0.990 260 D CA 1.792 55.643 54.000 -0.248 0.000 0.836 260 D CB -0.370 40.336 40.800 -0.156 0.000 0.979 260 D HN 0.212 nan 8.370 nan 0.000 0.447 261 A N -0.543 122.143 122.820 -0.223 0.000 2.178 261 A HA 0.077 4.397 4.320 -0.000 0.000 0.218 261 A C 2.117 179.534 177.584 -0.278 0.000 1.157 261 A CA 1.721 53.639 52.037 -0.198 0.000 0.689 261 A CB -0.913 18.005 19.000 -0.136 0.000 0.787 261 A HN 0.402 nan 8.150 nan 0.000 0.465 262 G N -0.191 108.326 108.800 -0.470 0.000 2.411 262 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.213 262 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.213 262 G C 1.443 175.851 174.900 -0.820 0.000 1.166 262 G CA 0.840 45.483 45.100 -0.762 0.000 0.802 262 G HN 0.459 nan 8.290 nan 0.000 0.533 263 I N 0.170 120.289 120.570 -0.751 0.000 2.406 263 I HA -0.053 4.117 4.170 -0.000 0.000 0.249 263 I C 2.902 178.878 176.117 -0.235 0.000 1.122 263 I CA 0.367 61.409 61.300 -0.430 0.000 1.431 263 I CB -0.116 37.676 38.000 -0.346 0.000 1.087 263 I HN -0.007 nan 8.210 nan 0.000 0.424 264 R N 1.816 122.182 120.500 -0.222 0.000 2.103 264 R HA -0.215 4.125 4.340 -0.000 0.000 0.242 264 R C 2.157 178.395 176.300 -0.104 0.000 1.142 264 R CA 1.740 57.757 56.100 -0.138 0.000 0.960 264 R CB -0.621 29.602 30.300 -0.127 0.000 0.858 264 R HN 0.536 nan 8.270 nan 0.000 0.439 265 K N -0.265 120.067 120.400 -0.114 0.000 2.365 265 K HA 0.158 4.478 4.320 -0.000 0.000 0.197 265 K C 1.909 178.486 176.600 -0.038 0.000 1.042 265 K CA 1.011 57.259 56.287 -0.066 0.000 0.987 265 K CB 0.079 32.545 32.500 -0.056 0.000 0.779 265 K HN 0.006 nan 8.250 nan 0.000 0.484 266 A N 2.112 124.905 122.820 -0.045 0.000 1.968 266 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 266 A C 1.826 179.411 177.584 0.001 0.000 1.169 266 A CA 0.981 53.022 52.037 0.005 0.000 0.638 266 A CB -0.279 18.745 19.000 0.040 0.000 0.812 266 A HN 0.405 nan 8.150 nan 0.000 0.446 267 E N 0.208 120.395 120.200 -0.022 0.000 2.204 267 E HA -0.105 4.245 4.350 -0.000 0.000 0.195 267 E C 1.891 178.486 176.600 -0.008 0.000 0.990 267 E CA 1.194 57.585 56.400 -0.015 0.000 0.821 267 E CB -0.119 29.563 29.700 -0.030 0.000 0.750 267 E HN 0.564 nan 8.360 nan 0.000 0.477 268 S N 0.588 116.281 115.700 -0.011 0.000 2.481 268 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 268 S C 1.469 176.070 174.600 0.003 0.000 0.996 268 S CA 0.610 58.806 58.200 -0.006 0.000 0.942 268 S CB 0.134 63.327 63.200 -0.011 0.000 0.768 268 S HN 0.126 nan 8.310 nan 0.000 0.520 269 K N 0.422 120.828 120.400 0.009 0.000 2.379 269 K HA 0.228 4.548 4.320 -0.000 0.000 0.194 269 K C 1.288 177.899 176.600 0.018 0.000 1.031 269 K CA 0.648 56.945 56.287 0.016 0.000 1.037 269 K CB 0.067 32.581 32.500 0.024 0.000 0.824 269 K HN 0.410 nan 8.250 nan 0.000 0.516 270 G N 1.830 110.641 108.800 0.017 0.000 2.138 270 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.193 270 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.193 270 G C -0.040 174.875 174.900 0.026 0.000 0.998 270 G CA -0.343 44.769 45.100 0.020 0.000 0.668 270 G HN 0.219 nan 8.290 nan 0.000 0.516 271 I N 1.300 121.887 120.570 0.028 0.000 2.331 271 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 271 I C 0.803 176.939 176.117 0.032 0.000 0.998 271 I CA -1.214 60.107 61.300 0.035 0.000 1.267 271 I CB 1.626 39.653 38.000 0.045 0.000 1.386 271 I HN -0.124 nan 8.210 nan 0.000 0.476 272 V N 7.201 127.136 119.914 0.036 0.000 2.530 272 V HA 0.230 4.350 4.120 -0.000 0.000 0.282 272 V C 0.325 176.437 176.094 0.031 0.000 1.048 272 V CA -0.443 61.875 62.300 0.031 0.000 0.997 272 V CB 1.188 33.037 31.823 0.044 0.000 0.987 272 V HN 0.451 nan 8.190 nan 0.000 0.477 273 V N 5.072 124.993 119.914 0.012 0.000 2.715 273 V HA 0.637 4.757 4.120 -0.000 0.000 0.310 273 V C -0.235 175.842 176.094 -0.028 0.000 1.054 273 V CA -0.611 61.699 62.300 0.017 0.000 0.928 273 V CB 2.087 33.922 31.823 0.020 0.000 1.007 273 V HN 0.621 nan 8.190 nan 0.000 0.437 274 V N 3.654 123.554 119.914 -0.024 0.000 2.656 274 V HA 0.534 4.654 4.120 -0.000 0.000 0.307 274 V C -0.285 175.802 176.094 -0.013 0.000 1.051 274 V CA -0.919 61.307 62.300 -0.123 0.000 0.893 274 V CB 2.137 33.797 31.823 -0.273 0.000 0.999 274 V HN 0.814 nan 8.190 nan 0.000 0.426 275 R N 1.963 122.449 120.500 -0.024 0.000 2.198 275 R HA 0.615 4.955 4.340 -0.000 0.000 0.339 275 R C 0.142 176.431 176.300 -0.018 0.000 1.020 275 R CA 0.048 56.196 56.100 0.080 0.000 0.864 275 R CB 1.547 31.913 30.300 0.110 0.000 1.105 275 R HN 0.828 nan 8.270 nan 0.000 0.463 276 S N 1.226 116.889 115.700 -0.061 0.000 2.702 276 S HA 0.587 5.056 4.470 -0.000 0.000 0.272 276 S C -0.705 173.796 174.600 -0.165 0.000 1.068 276 S CA -0.507 57.645 58.200 -0.081 0.000 0.964 276 S CB 1.436 64.611 63.200 -0.041 0.000 1.307 276 S HN 0.422 nan 8.310 nan 0.000 0.567 277 S N -0.915 114.697 115.700 -0.147 0.000 2.533 277 S HA 0.380 4.850 4.470 -0.000 0.000 0.271 277 S C 0.049 174.561 174.600 -0.148 0.000 1.143 277 S CA -0.680 57.413 58.200 -0.178 0.000 0.891 277 S CB 1.157 64.293 63.200 -0.106 0.000 1.105 277 S HN 0.751 nan 8.310 nan 0.000 0.468 278 R N 1.694 122.072 120.500 -0.203 0.000 2.313 278 R HA 0.069 4.409 4.340 -0.000 0.000 0.199 278 R C 1.528 177.812 176.300 -0.027 0.000 0.958 278 R CA 1.287 57.319 56.100 -0.113 0.000 1.047 278 R CB -0.956 29.179 30.300 -0.275 0.000 0.955 278 R HN 0.650 nan 8.270 nan 0.000 0.481 279 T N -2.722 111.804 114.554 -0.047 0.000 2.857 279 T HA 0.091 4.441 4.350 -0.000 0.000 0.266 279 T C 1.681 176.375 174.700 -0.009 0.000 1.048 279 T CA 1.065 63.152 62.100 -0.021 0.000 1.139 279 T CB -0.142 68.709 68.868 -0.028 0.000 0.874 279 T HN 0.491 nan 8.240 nan 0.000 0.455 280 G N 0.512 109.305 108.800 -0.011 0.000 2.179 280 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.220 280 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.220 280 G C 0.210 175.106 174.900 -0.007 0.000 0.990 280 G CA 0.307 45.404 45.100 -0.004 0.000 0.646 280 G HN 1.812 nan 8.290 nan 0.000 0.517 281 S N -1.651 114.043 115.700 -0.010 0.000 2.580 281 S HA 0.852 5.322 4.470 -0.000 0.000 0.281 281 S C 0.135 174.727 174.600 -0.013 0.000 1.129 281 S CA 0.656 58.848 58.200 -0.013 0.000 0.862 281 S CB 1.646 64.830 63.200 -0.026 0.000 1.090 281 S HN 2.632 nan 8.310 nan 0.000 0.451 282 G N 0.765 109.559 108.800 -0.010 0.000 2.619 282 G HA2 0.154 4.114 3.960 -0.000 0.000 0.686 282 G HA3 0.154 4.114 3.960 -0.000 0.000 0.686 282 G C -1.019 173.889 174.900 0.014 0.000 1.256 282 G CA -0.586 44.510 45.100 -0.006 0.000 0.826 282 G HN 1.177 nan 8.290 nan 0.000 0.619 283 I N -0.335 120.246 120.570 0.019 0.000 2.499 283 I HA 0.487 4.657 4.170 -0.000 0.000 0.296 283 I C 0.548 176.684 176.117 0.032 0.000 0.992 283 I CA -1.036 60.288 61.300 0.040 0.000 1.297 283 I CB 1.747 39.775 38.000 0.046 0.000 1.410 283 I HN 0.324 nan 8.210 nan 0.000 0.507 284 V N 6.587 126.529 119.914 0.046 0.000 2.334 284 V HA 0.308 4.428 4.120 -0.000 0.000 0.281 284 V C -2.233 173.893 176.094 0.054 0.000 1.016 284 V CA -1.578 60.742 62.300 0.033 0.000 0.832 284 V CB 1.045 32.878 31.823 0.018 0.000 0.999 284 V HN 0.581 nan 8.190 nan 0.000 0.439 285 P HA 0.358 nan 4.420 nan 0.000 0.277 285 P C -2.679 174.650 177.300 0.049 0.000 1.240 285 P CA -1.677 61.452 63.100 0.047 0.000 0.798 285 P CB 0.015 31.731 31.700 0.027 0.000 0.979 286 P HA 0.108 nan 4.420 nan 0.000 0.270 286 P C -0.792 176.526 177.300 0.031 0.000 1.242 286 P CA 0.636 63.769 63.100 0.056 0.000 0.768 286 P CB 0.137 31.878 31.700 0.069 0.000 0.820 287 D N 3.002 123.415 120.400 0.022 0.000 2.421 287 D HA 0.255 4.895 4.640 -0.000 0.000 0.254 287 D C 0.814 177.118 176.300 0.006 0.000 1.238 287 D CA -0.582 53.425 54.000 0.012 0.000 0.919 287 D CB 1.448 42.254 40.800 0.009 0.000 1.152 287 D HN 0.206 nan 8.370 nan 0.000 0.552 288 A N 2.468 125.291 122.820 0.006 0.000 2.125 288 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 288 A C 1.699 179.279 177.584 -0.006 0.000 1.156 288 A CA 1.282 53.320 52.037 0.001 0.000 0.671 288 A CB -0.110 18.892 19.000 0.003 0.000 0.794 288 A HN 0.529 nan 8.150 nan 0.000 0.459 289 G N -1.169 107.627 108.800 -0.007 0.000 3.327 289 G HA2 0.406 4.366 3.960 -0.000 0.000 0.240 289 G HA3 0.406 4.366 3.960 -0.000 0.000 0.240 289 G C 0.185 175.074 174.900 -0.018 0.000 1.222 289 G CA -0.153 44.940 45.100 -0.012 0.000 0.871 289 G HN 0.531 nan 8.290 nan 0.000 0.525 290 Q N -0.690 119.099 119.800 -0.019 0.000 2.391 290 Q HA 0.305 4.645 4.340 -0.000 0.000 0.279 290 Q C -2.605 173.375 176.000 -0.033 0.000 1.028 290 Q CA -1.578 54.208 55.803 -0.028 0.000 0.836 290 Q CB 2.773 31.501 28.738 -0.017 0.000 1.414 290 Q HN 0.013 nan 8.270 nan 0.000 0.397 291 P HA 0.176 nan 4.420 nan 0.000 0.280 291 P C -0.185 177.085 177.300 -0.050 0.000 1.278 291 P CA 0.255 63.319 63.100 -0.060 0.000 0.787 291 P CB 0.086 31.729 31.700 -0.096 0.000 1.163 292 G N -1.473 107.296 108.800 -0.052 0.000 3.032 292 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.348 292 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.348 292 G C -0.674 174.193 174.900 -0.054 0.000 1.541 292 G CA -0.595 44.477 45.100 -0.047 0.000 1.020 292 G HN 0.428 nan 8.290 nan 0.000 0.562 293 L N -0.627 120.543 121.223 -0.089 0.000 2.567 293 L HA 0.713 5.053 4.340 -0.000 0.000 0.238 293 L C 1.072 177.840 176.870 -0.171 0.000 1.168 293 L CA -0.177 54.584 54.840 -0.132 0.000 0.817 293 L CB 1.141 43.085 42.059 -0.191 0.000 1.409 293 L HN 1.252 nan 8.230 nan 0.000 0.502 294 V N -1.818 117.969 119.914 -0.212 0.000 2.531 294 V HA 0.877 4.997 4.120 -0.000 0.000 0.301 294 V C -0.332 175.597 176.094 -0.275 0.000 1.034 294 V CA -1.070 61.124 62.300 -0.176 0.000 0.865 294 V CB 1.165 32.964 31.823 -0.039 0.000 0.995 294 V HN 0.812 nan 8.190 nan 0.000 0.424 295 A N 4.403 127.084 122.820 -0.231 0.000 2.415 295 A HA 0.492 4.812 4.320 -0.000 0.000 0.309 295 A C 1.023 178.668 177.584 0.100 0.000 1.356 295 A CA 0.034 52.039 52.037 -0.053 0.000 0.998 295 A CB -0.279 18.755 19.000 0.057 0.000 1.145 295 A HN 1.108 nan 8.150 nan 0.000 0.545 296 D N 3.244 123.749 120.400 0.175 0.000 2.143 296 D HA -0.218 4.422 4.640 -0.000 0.000 0.230 296 D C 1.354 177.747 176.300 0.156 0.000 1.058 296 D CA 2.049 56.170 54.000 0.201 0.000 0.947 296 D CB -0.741 40.262 40.800 0.339 0.000 1.269 296 D HN 0.574 nan 8.370 nan 0.000 0.498 297 S N -0.752 115.055 115.700 0.178 0.000 2.614 297 S HA 0.305 4.775 4.470 -0.000 0.000 0.230 297 S C 0.733 175.413 174.600 0.133 0.000 0.952 297 S CA -0.749 57.533 58.200 0.136 0.000 0.949 297 S CB -0.650 62.635 63.200 0.142 0.000 0.786 297 S HN 0.239 nan 8.310 nan 0.000 0.478 298 L N 2.625 123.932 121.223 0.140 0.000 2.343 298 L HA 0.507 4.847 4.340 -0.000 0.000 0.275 298 L C 0.701 177.608 176.870 0.062 0.000 1.056 298 L CA -0.628 54.267 54.840 0.092 0.000 0.804 298 L CB 1.744 43.886 42.059 0.138 0.000 1.203 298 L HN 0.361 nan 8.230 nan 0.000 0.440 299 S N 1.505 117.211 115.700 0.010 0.000 2.669 299 S HA 0.370 4.840 4.470 -0.000 0.000 0.270 299 S C -2.017 172.596 174.600 0.022 0.000 1.225 299 S CA -1.192 57.013 58.200 0.008 0.000 0.991 299 S CB 1.228 64.423 63.200 -0.008 0.000 0.987 299 S HN 0.386 nan 8.310 nan 0.000 0.552 300 P HA -0.091 nan 4.420 nan 0.000 0.216 300 P C 1.413 178.743 177.300 0.050 0.000 1.150 300 P CA 2.007 65.130 63.100 0.039 0.000 0.843 300 P CB -0.182 31.540 31.700 0.036 0.000 0.787 301 A N -0.122 122.717 122.820 0.032 0.000 1.840 301 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 301 A C 2.070 179.667 177.584 0.022 0.000 1.198 301 A CA 1.386 53.442 52.037 0.031 0.000 0.608 301 A CB -0.886 18.127 19.000 0.022 0.000 0.839 301 A HN 0.029 nan 8.150 nan 0.000 0.443 302 K N 0.588 120.957 120.400 -0.051 0.000 2.063 302 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 302 K C 2.223 178.819 176.600 -0.005 0.000 1.048 302 K CA 1.546 57.735 56.287 -0.164 0.000 0.928 302 K CB -0.748 31.455 32.500 -0.495 0.000 0.713 302 K HN 0.418 nan 8.250 nan 0.000 0.442 303 S N 1.158 116.892 115.700 0.056 0.000 2.382 303 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 303 S C 1.983 176.689 174.600 0.175 0.000 1.027 303 S CA 1.240 59.562 58.200 0.203 0.000 0.991 303 S CB -0.192 63.180 63.200 0.286 0.000 0.823 303 S HN 0.361 nan 8.310 nan 0.000 0.469 304 R N 0.719 121.291 120.500 0.120 0.000 2.152 304 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 304 R C 1.690 178.036 176.300 0.077 0.000 1.117 304 R CA 1.030 57.189 56.100 0.100 0.000 0.981 304 R CB -0.148 30.201 30.300 0.082 0.000 0.870 304 R HN 0.301 nan 8.270 nan 0.000 0.451 305 I N 0.664 121.289 120.570 0.090 0.000 2.400 305 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 305 I C 2.152 178.214 176.117 -0.090 0.000 1.109 305 I CA 0.588 61.935 61.300 0.079 0.000 1.425 305 I CB -0.936 37.193 38.000 0.215 0.000 1.094 305 I HN 0.266 nan 8.210 nan 0.000 0.425 306 L N 0.715 121.885 121.223 -0.088 0.000 2.201 306 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 306 L C 2.125 178.761 176.870 -0.390 0.000 1.105 306 L CA 1.467 56.080 54.840 -0.378 0.000 0.775 306 L CB -0.570 41.193 42.059 -0.493 0.000 0.913 306 L HN 0.102 nan 8.230 nan 0.000 0.440 307 L N -1.212 119.947 121.223 -0.107 0.000 2.240 307 L HA -0.043 4.297 4.340 -0.000 0.000 0.211 307 L C 2.202 179.023 176.870 -0.081 0.000 1.106 307 L CA 1.442 56.287 54.840 0.009 0.000 0.793 307 L CB -0.271 41.888 42.059 0.166 0.000 0.927 307 L HN 0.275 nan 8.230 nan 0.000 0.446 308 M N -1.535 118.002 119.600 -0.105 0.000 2.081 308 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 308 M C 2.187 178.371 176.300 -0.194 0.000 1.075 308 M CA 1.765 57.009 55.300 -0.093 0.000 1.133 308 M CB -0.615 31.966 32.600 -0.032 0.000 1.330 308 M HN 0.184 nan 8.290 nan 0.000 0.414 309 L N 0.423 121.426 121.223 -0.367 0.000 1.990 309 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 309 L C 2.849 179.408 176.870 -0.519 0.000 1.072 309 L CA 1.526 56.036 54.840 -0.550 0.000 0.755 309 L CB -1.088 40.371 42.059 -1.000 0.000 0.889 309 L HN 0.346 nan 8.230 nan 0.000 0.432 310 A N -0.442 121.987 122.820 -0.653 0.000 2.076 310 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 310 A C 2.176 179.660 177.584 -0.167 0.000 1.160 310 A CA 1.296 53.072 52.037 -0.435 0.000 0.653 310 A CB -0.684 17.949 19.000 -0.611 0.000 0.801 310 A HN 0.416 nan 8.150 nan 0.000 0.455 311 L N 0.107 121.253 121.223 -0.129 0.000 2.610 311 L HA -0.041 4.299 4.340 -0.000 0.000 0.232 311 L C 2.261 179.117 176.870 -0.023 0.000 1.149 311 L CA 1.217 56.032 54.840 -0.042 0.000 0.872 311 L CB -0.091 41.954 42.059 -0.023 0.000 0.992 311 L HN 0.642 nan 8.230 nan 0.000 0.447 312 T N -5.401 109.130 114.554 -0.038 0.000 3.086 312 T HA 0.074 4.424 4.350 -0.000 0.000 0.250 312 T C 1.330 176.041 174.700 0.018 0.000 1.074 312 T CA -0.015 62.079 62.100 -0.009 0.000 0.988 312 T CB 0.195 69.051 68.868 -0.020 0.000 0.988 312 T HN 0.181 nan 8.240 nan 0.000 0.530 313 K N -0.157 120.260 120.400 0.029 0.000 2.517 313 K HA 0.299 4.619 4.320 -0.000 0.000 0.210 313 K C -0.065 176.576 176.600 0.069 0.000 1.166 313 K CA -0.063 56.256 56.287 0.053 0.000 1.030 313 K CB 1.507 34.053 32.500 0.077 0.000 0.974 313 K HN 0.285 nan 8.250 nan 0.000 0.585 314 T N -1.229 113.364 114.554 0.064 0.000 2.648 314 T HA 0.097 4.447 4.350 -0.000 0.000 0.300 314 T C -0.664 174.079 174.700 0.071 0.000 1.751 314 T CA 0.170 62.320 62.100 0.083 0.000 0.959 314 T CB 1.287 70.243 68.868 0.146 0.000 1.888 314 T HN 0.083 nan 8.240 nan 0.000 0.480 315 T N -0.980 113.620 114.554 0.077 0.000 3.259 315 T HA 0.278 4.627 4.350 -0.000 0.000 0.287 315 T C 0.130 174.873 174.700 0.072 0.000 0.874 315 T CA -0.042 62.097 62.100 0.066 0.000 0.878 315 T CB -0.364 68.532 68.868 0.047 0.000 1.223 315 T HN 0.524 nan 8.240 nan 0.000 0.630 316 N N 3.742 122.492 118.700 0.083 0.000 2.416 316 N HA 0.244 4.984 4.740 -0.000 0.000 0.271 316 N C -1.809 173.756 175.510 0.093 0.000 1.245 316 N CA -1.776 51.319 53.050 0.076 0.000 0.940 316 N CB 1.234 39.764 38.487 0.072 0.000 1.175 316 N HN 0.051 nan 8.380 nan 0.000 0.483 317 P HA -0.144 nan 4.420 nan 0.000 0.218 317 P C 0.653 177.997 177.300 0.073 0.000 1.146 317 P CA 1.144 64.285 63.100 0.069 0.000 0.813 317 P CB 0.160 31.884 31.700 0.040 0.000 0.778 318 A N -0.491 122.366 122.820 0.061 0.000 1.902 318 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 318 A C 2.231 179.846 177.584 0.052 0.000 1.181 318 A CA 2.256 54.323 52.037 0.050 0.000 0.623 318 A CB -1.747 17.275 19.000 0.036 0.000 0.818 318 A HN 0.184 nan 8.150 nan 0.000 0.443 319 V N -1.351 118.605 119.914 0.070 0.000 2.302 319 V HA -0.155 3.965 4.120 -0.000 0.000 0.243 319 V C 2.278 178.420 176.094 0.080 0.000 1.036 319 V CA 1.406 63.722 62.300 0.027 0.000 1.020 319 V CB -1.294 30.579 31.823 0.084 0.000 0.657 319 V HN 0.489 nan 8.190 nan 0.000 0.453 320 I N 0.549 121.323 120.570 0.339 0.000 2.113 320 I HA -0.355 3.815 4.170 -0.000 0.000 0.242 320 I C 2.741 179.138 176.117 0.466 0.000 1.057 320 I CA 2.570 64.218 61.300 0.580 0.000 1.314 320 I CB -0.835 37.390 38.000 0.376 0.000 1.022 320 I HN 0.398 nan 8.210 nan 0.000 0.408 321 Q N 1.064 120.997 119.800 0.221 0.000 2.576 321 Q HA -0.214 4.126 4.340 -0.000 0.000 0.218 321 Q C 0.902 176.960 176.000 0.095 0.000 0.983 321 Q CA 1.557 57.421 55.803 0.102 0.000 0.920 321 Q CB -0.304 28.457 28.738 0.038 0.000 0.973 321 Q HN 0.552 nan 8.270 nan 0.000 0.528 322 D N -2.538 117.919 120.400 0.096 0.000 2.423 322 D HA 0.040 4.680 4.640 -0.000 0.000 0.208 322 D C 0.517 176.866 176.300 0.082 0.000 1.068 322 D CA 0.276 54.303 54.000 0.046 0.000 0.860 322 D CB 0.172 40.909 40.800 -0.105 0.000 0.992 322 D HN 0.336 nan 8.370 nan 0.000 0.504 323 Y N -0.650 119.782 120.300 0.219 0.000 2.269 323 Y HA 0.027 4.577 4.550 -0.000 0.000 0.294 323 Y C 1.577 177.584 175.900 0.177 0.000 1.120 323 Y CA 0.490 58.707 58.100 0.194 0.000 1.159 323 Y CB -0.352 38.086 38.460 -0.036 0.000 1.024 323 Y HN -0.084 nan 8.280 nan 0.000 0.532 324 F N -0.412 119.683 119.950 0.242 0.000 2.202 324 F HA -0.230 4.297 4.527 -0.000 0.000 0.301 324 F C 2.099 177.990 175.800 0.153 0.000 1.082 324 F CA 1.882 59.957 58.000 0.125 0.000 1.313 324 F CB -0.642 38.333 39.000 -0.042 0.000 1.024 324 F HN 0.231 nan 8.300 nan 0.000 0.495 325 H N -1.952 117.327 119.070 0.348 0.000 2.482 325 H HA 0.152 4.708 4.556 -0.000 0.000 0.286 325 H C 2.130 177.575 175.328 0.194 0.000 1.017 325 H CA 0.492 56.678 56.048 0.230 0.000 1.322 325 H CB 0.138 29.998 29.762 0.164 0.000 1.426 325 H HN 0.238 nan 8.280 nan 0.000 0.546 326 A N 0.152 123.183 122.820 0.352 0.000 1.956 326 A HA 0.075 4.395 4.320 -0.000 0.000 0.212 326 A C 0.161 177.814 177.584 0.114 0.000 1.188 326 A CA 0.398 52.565 52.037 0.217 0.000 0.675 326 A CB 0.021 19.146 19.000 0.207 0.000 0.845 326 A HN 0.149 nan 8.150 nan 0.000 0.455 327 Y N 0.000 120.398 120.300 0.163 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.189 58.100 0.148 0.000 1.940 327 Y CB 0.000 38.548 38.460 0.147 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758