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 2arq_1_A DATA FIRST_RESID 3 DATA SEQUENCE DLcVANTLFA LNLFKHLAKA SPTQNLFLSP WSISSTMAMV YMGSRGSTED DATA SEQUENCE QMASVLQFNE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXDK DATA SEQUENCE IHSSFRSLSS AINASTGNYL LESVNKLFGE KSASFREEYI RLCQKYYSSE DATA SEQUENCE PQAVDFLECA EEARKKINSW VKTQTKGKIP NLLPEGSVDG DTRMVLVNAV DATA SEQUENCE YFKGKWKTPF EKKLXXLFPF RVNSAQRTPV QMMYLREKLN IGYIEDLKAQ DATA SEQUENCE ILELPYAGDV SMFLLLPDXX ADVSTGLELL ESEITYDKLN KWTSKDKMAE DATA SEQUENCE DEVEVYIPQF KLEEHYELRS ILRSMGMEDA FNKGRANFSG MSERNDLFLS DATA SEQUENCE EVFHQAMVDV NEEGXXXXXX XXXXXTGRTG HGGPQFVADH PFLFLIMHKI DATA SEQUENCE TNcILFFGRF SSP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.323 176.300 0.038 0.000 2.045 3 D CA 0.000 54.043 54.000 0.072 0.000 0.868 3 D CB 0.000 40.893 40.800 0.155 0.000 0.688 4 L N 1.936 123.173 121.223 0.024 0.000 2.622 4 L HA 0.114 4.452 4.340 -0.003 0.000 0.233 4 L C 1.613 178.474 176.870 -0.014 0.000 1.156 4 L CA 0.329 55.167 54.840 -0.003 0.000 0.866 4 L CB 0.055 42.111 42.059 -0.005 0.000 0.980 4 L HN 0.531 nan 8.230 nan 0.000 0.448 5 c N -1.243 117.369 118.600 0.020 0.000 2.994 5 c HA 0.183 4.750 4.570 -0.003 0.000 0.284 5 c C 2.259 176.376 174.090 0.046 0.000 1.404 5 c CA -0.324 56.026 56.329 0.034 0.000 1.775 5 c CB -0.744 41.806 42.510 0.066 0.000 2.458 5 c HN 0.287 nan 8.230 nan 0.000 0.593 6 V N 1.656 121.568 119.914 -0.004 0.000 2.324 6 V HA -0.231 3.887 4.120 -0.003 0.000 0.250 6 V C 2.814 178.828 176.094 -0.134 0.000 1.060 6 V CA 2.559 64.778 62.300 -0.134 0.000 1.042 6 V CB -1.123 30.538 31.823 -0.270 0.000 0.650 6 V HN 0.674 nan 8.190 nan 0.000 0.450 7 A N 0.521 123.316 122.820 -0.042 0.000 1.902 7 A HA -0.278 4.040 4.320 -0.003 0.000 0.217 7 A C 2.053 179.679 177.584 0.069 0.000 1.181 7 A CA 2.356 54.402 52.037 0.015 0.000 0.623 7 A CB -0.875 18.221 19.000 0.160 0.000 0.818 7 A HN 0.710 nan 8.150 nan 0.000 0.443 8 N N -0.862 117.912 118.700 0.123 0.000 2.188 8 N HA -0.097 4.641 4.740 -0.003 0.000 0.184 8 N C 1.592 177.223 175.510 0.202 0.000 1.018 8 N CA 1.629 54.807 53.050 0.214 0.000 0.858 8 N CB -0.233 38.407 38.487 0.256 0.000 0.989 8 N HN 0.460 nan 8.380 nan 0.000 0.426 9 T N 1.298 115.937 114.554 0.142 0.000 2.812 9 T HA -0.005 4.343 4.350 -0.003 0.000 0.264 9 T C 1.992 176.750 174.700 0.096 0.000 1.042 9 T CA 0.655 62.842 62.100 0.144 0.000 1.140 9 T CB -0.256 68.767 68.868 0.259 0.000 0.870 9 T HN 0.118 nan 8.240 nan 0.000 0.445 10 L N 0.115 121.360 121.223 0.035 0.000 2.012 10 L HA -0.080 4.258 4.340 -0.003 0.000 0.210 10 L C 2.312 179.196 176.870 0.023 0.000 1.073 10 L CA 1.546 56.387 54.840 0.002 0.000 0.748 10 L CB -0.619 41.393 42.059 -0.078 0.000 0.891 10 L HN 0.207 nan 8.230 nan 0.000 0.431 11 F N 0.834 120.725 119.950 -0.098 0.000 2.134 11 F HA -0.212 4.313 4.527 -0.004 0.000 0.299 11 F C 2.427 178.160 175.800 -0.111 0.000 1.097 11 F CA 1.155 59.081 58.000 -0.124 0.000 1.264 11 F CB -0.401 38.509 39.000 -0.151 0.000 1.001 11 F HN -0.005 nan 8.300 nan 0.000 0.479 12 A N 0.890 123.590 122.820 -0.200 0.000 1.883 12 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 12 A C 2.338 179.667 177.584 -0.425 0.000 1.186 12 A CA 2.079 53.905 52.037 -0.351 0.000 0.624 12 A CB -1.265 17.631 19.000 -0.174 0.000 0.822 12 A HN 0.524 nan 8.150 nan 0.000 0.444 13 L N -0.672 120.379 121.223 -0.287 0.000 2.072 13 L HA -0.158 4.180 4.340 -0.003 0.000 0.205 13 L C 2.362 179.153 176.870 -0.132 0.000 1.079 13 L CA 1.057 55.753 54.840 -0.240 0.000 0.752 13 L CB -0.599 41.398 42.059 -0.105 0.000 0.906 13 L HN 0.346 nan 8.230 nan 0.000 0.436 14 N N 0.209 118.824 118.700 -0.143 0.000 2.084 14 N HA -0.185 4.553 4.740 -0.003 0.000 0.190 14 N C 1.759 177.210 175.510 -0.099 0.000 1.030 14 N CA 1.136 54.147 53.050 -0.066 0.000 0.849 14 N CB -0.385 38.052 38.487 -0.083 0.000 1.012 14 N HN 0.128 nan 8.380 nan 0.000 0.423 15 L N 0.288 121.269 121.223 -0.403 0.000 2.012 15 L HA -0.087 4.251 4.340 -0.003 0.000 0.210 15 L C 2.086 178.794 176.870 -0.270 0.000 1.073 15 L CA 1.435 55.995 54.840 -0.466 0.000 0.748 15 L CB -0.999 40.562 42.059 -0.830 0.000 0.891 15 L HN 0.083 nan 8.230 nan 0.000 0.431 16 F N 0.572 120.282 119.950 -0.400 0.000 2.091 16 F HA -0.279 4.247 4.527 -0.002 0.000 0.299 16 F C 2.340 178.031 175.800 -0.181 0.000 1.103 16 F CA 2.115 59.920 58.000 -0.325 0.000 1.228 16 F CB -0.313 38.392 39.000 -0.493 0.000 0.984 16 F HN 0.068 nan 8.300 nan 0.000 0.477 17 K N -1.030 119.289 120.400 -0.134 0.000 2.057 17 K HA -0.203 4.115 4.320 -0.003 0.000 0.207 17 K C 1.888 178.327 176.600 -0.267 0.000 1.049 17 K CA 1.925 58.102 56.287 -0.184 0.000 0.931 17 K CB -0.533 31.928 32.500 -0.065 0.000 0.714 17 K HN 0.400 nan 8.250 nan 0.000 0.440 18 H N 0.350 119.278 119.070 -0.236 0.000 2.395 18 H HA -0.065 4.489 4.556 -0.004 0.000 0.299 18 H C 1.794 176.975 175.328 -0.245 0.000 1.070 18 H CA 0.936 56.860 56.048 -0.208 0.000 1.356 18 H CB -0.071 29.584 29.762 -0.178 0.000 1.401 18 H HN -0.001 nan 8.280 nan 0.000 0.524 19 L N 0.532 121.630 121.223 -0.208 0.000 2.083 19 L HA -0.084 4.254 4.340 -0.003 0.000 0.209 19 L C 2.218 178.896 176.870 -0.321 0.000 1.083 19 L CA 1.668 56.333 54.840 -0.292 0.000 0.752 19 L CB -0.747 41.065 42.059 -0.411 0.000 0.899 19 L HN 0.247 nan 8.230 nan 0.000 0.433 20 A N -1.094 121.451 122.820 -0.458 0.000 2.121 20 A HA -0.120 4.198 4.320 -0.003 0.000 0.218 20 A C 2.120 179.567 177.584 -0.228 0.000 1.154 20 A CA 1.141 52.931 52.037 -0.411 0.000 0.679 20 A CB -0.434 18.217 19.000 -0.582 0.000 0.795 20 A HN 0.365 nan 8.150 nan 0.000 0.458 21 K N 0.010 120.289 120.400 -0.202 0.000 2.103 21 K HA 0.070 4.388 4.320 -0.003 0.000 0.204 21 K C 2.138 178.678 176.600 -0.098 0.000 1.052 21 K CA 1.266 57.468 56.287 -0.141 0.000 0.945 21 K CB -0.743 31.669 32.500 -0.147 0.000 0.722 21 K HN 0.430 nan 8.250 nan 0.000 0.443 22 A N 0.662 123.424 122.820 -0.097 0.000 1.929 22 A HA -0.032 4.286 4.320 -0.003 0.000 0.216 22 A C 1.370 178.932 177.584 -0.036 0.000 1.176 22 A CA 1.240 53.243 52.037 -0.056 0.000 0.628 22 A CB 0.023 18.994 19.000 -0.049 0.000 0.816 22 A HN 0.197 nan 8.150 nan 0.000 0.444 23 S N -0.524 115.140 115.700 -0.058 0.000 2.279 23 S HA 0.404 4.872 4.470 -0.003 0.000 0.176 23 S C -2.082 172.486 174.600 -0.053 0.000 1.554 23 S CA -0.966 57.222 58.200 -0.021 0.000 1.242 23 S CB 1.147 64.369 63.200 0.037 0.000 1.163 23 S HN 0.205 nan 8.310 nan 0.000 0.449 24 P HA 0.000 nan 4.420 nan 0.000 0.221 24 P C 1.077 178.365 177.300 -0.021 0.000 1.150 24 P CA 1.157 64.227 63.100 -0.051 0.000 0.800 24 P CB 0.106 31.782 31.700 -0.040 0.000 0.787 25 T N -6.003 108.549 114.554 -0.003 0.000 3.048 25 T HA 0.109 4.457 4.350 -0.003 0.000 0.254 25 T C 0.923 175.626 174.700 0.005 0.000 0.942 25 T CA -0.161 61.943 62.100 0.007 0.000 0.931 25 T CB -0.395 68.475 68.868 0.003 0.000 1.220 25 T HN -0.044 nan 8.240 nan 0.000 0.503 26 Q N 2.485 122.293 119.800 0.013 0.000 2.471 26 Q HA 0.281 4.619 4.340 -0.003 0.000 0.223 26 Q C -0.312 175.706 176.000 0.031 0.000 1.045 26 Q CA -0.301 55.508 55.803 0.011 0.000 0.956 26 Q CB 0.252 29.014 28.738 0.038 0.000 1.249 26 Q HN 0.301 nan 8.270 nan 0.000 0.549 27 N N 1.367 120.071 118.700 0.006 0.000 2.356 27 N HA 0.086 4.824 4.740 -0.003 0.000 0.252 27 N C -0.918 174.730 175.510 0.229 0.000 1.241 27 N CA 0.644 53.738 53.050 0.073 0.000 0.861 27 N CB 0.064 38.585 38.487 0.057 0.000 1.075 27 N HN 0.439 nan 8.380 nan 0.000 0.461 28 L N 1.746 123.168 121.223 0.333 0.000 2.422 28 L HA 0.615 4.953 4.340 -0.003 0.000 0.264 28 L C -1.004 176.217 176.870 0.586 0.000 0.984 28 L CA -0.861 54.257 54.840 0.462 0.000 0.819 28 L CB 1.803 44.081 42.059 0.366 0.000 1.330 28 L HN 0.373 nan 8.230 nan 0.000 0.410 29 F N 4.541 124.786 119.950 0.492 0.000 2.622 29 F HA 0.727 5.251 4.527 -0.004 0.000 0.318 29 F C -1.606 174.534 175.800 0.567 0.000 1.135 29 F CA -0.672 57.595 58.000 0.445 0.000 1.015 29 F CB 1.515 40.773 39.000 0.430 0.000 1.275 29 F HN 0.347 nan 8.300 nan 0.000 0.457 30 L N 2.002 123.100 121.223 -0.207 0.000 2.720 30 L HA 0.773 5.111 4.340 -0.003 0.000 0.261 30 L C -1.630 175.234 176.870 -0.010 0.000 1.046 30 L CA -0.932 53.987 54.840 0.133 0.000 0.886 30 L CB 1.849 43.945 42.059 0.063 0.000 1.493 30 L HN 0.507 nan 8.230 nan 0.000 0.407 31 S N 0.772 116.650 115.700 0.297 0.000 2.532 31 S HA 0.560 5.028 4.470 -0.003 0.000 0.318 31 S C -1.927 172.712 174.600 0.065 0.000 1.083 31 S CA -1.455 56.786 58.200 0.069 0.000 1.131 31 S CB 0.950 64.161 63.200 0.017 0.000 0.973 31 S HN 0.627 nan 8.310 nan 0.000 0.468 32 P HA -0.064 nan 4.420 nan 0.000 0.217 32 P C 1.668 179.077 177.300 0.182 0.000 1.151 32 P CA 0.561 63.700 63.100 0.063 0.000 0.828 32 P CB -0.212 31.512 31.700 0.041 0.000 0.788 33 W N 1.220 122.532 121.300 0.020 0.000 2.302 33 W HA -0.244 4.415 4.660 -0.002 0.000 0.320 33 W C 2.144 178.738 176.519 0.123 0.000 1.241 33 W CA 2.095 59.479 57.345 0.065 0.000 1.264 33 W CB -0.989 28.440 29.460 -0.052 0.000 1.154 33 W HN 0.003 nan 8.180 nan 0.000 0.483 34 S N 0.665 116.368 115.700 0.006 0.000 2.359 34 S HA -0.230 4.238 4.470 -0.003 0.000 0.224 34 S C 1.846 176.423 174.600 -0.038 0.000 1.035 34 S CA 1.994 60.180 58.200 -0.024 0.000 1.018 34 S CB -0.558 62.778 63.200 0.226 0.000 0.876 34 S HN 0.334 nan 8.310 nan 0.000 0.448 35 I N 0.859 121.459 120.570 0.052 0.000 2.142 35 I HA -0.161 4.007 4.170 -0.003 0.000 0.240 35 I C 2.678 178.766 176.117 -0.048 0.000 1.078 35 I CA 1.305 62.636 61.300 0.052 0.000 1.343 35 I CB -0.676 37.380 38.000 0.094 0.000 1.046 35 I HN 0.260 nan 8.210 nan 0.000 0.405 36 S N 0.429 116.105 115.700 -0.039 0.000 2.365 36 S HA -0.221 4.247 4.470 -0.003 0.000 0.225 36 S C 2.234 176.650 174.600 -0.307 0.000 1.039 36 S CA 1.935 60.055 58.200 -0.134 0.000 1.033 36 S CB -0.296 62.978 63.200 0.123 0.000 0.887 36 S HN 0.390 nan 8.310 nan 0.000 0.447 37 S N 0.926 116.348 115.700 -0.464 0.000 2.353 37 S HA -0.119 4.349 4.470 -0.003 0.000 0.222 37 S C 2.184 176.499 174.600 -0.475 0.000 1.035 37 S CA 1.690 59.534 58.200 -0.594 0.000 1.025 37 S CB -0.782 62.090 63.200 -0.547 0.000 0.902 37 S HN 0.609 nan 8.310 nan 0.000 0.440 38 T N 2.443 116.823 114.554 -0.291 0.000 2.684 38 T HA -0.041 4.307 4.350 -0.003 0.000 0.267 38 T C 1.790 176.345 174.700 -0.242 0.000 1.036 38 T CA 1.194 63.169 62.100 -0.207 0.000 1.148 38 T CB -0.256 68.569 68.868 -0.072 0.000 0.863 38 T HN 0.218 nan 8.240 nan 0.000 0.436 39 M N 0.930 120.393 119.600 -0.229 0.000 2.319 39 M HA 0.208 4.685 4.480 -0.003 0.000 0.265 39 M C 2.712 178.913 176.300 -0.166 0.000 1.068 39 M CA 0.639 55.825 55.300 -0.190 0.000 1.118 39 M CB -1.531 30.925 32.600 -0.239 0.000 1.395 39 M HN 0.297 nan 8.290 nan 0.000 0.435 40 A N 0.202 122.832 122.820 -0.316 0.000 1.933 40 A HA -0.134 4.184 4.320 -0.003 0.000 0.218 40 A C 2.268 179.674 177.584 -0.296 0.000 1.175 40 A CA 1.402 53.280 52.037 -0.265 0.000 0.628 40 A CB -0.516 17.953 19.000 -0.884 0.000 0.814 40 A HN 0.459 nan 8.150 nan 0.000 0.444 41 M N -0.781 118.430 119.600 -0.649 0.000 2.159 41 M HA -0.126 4.352 4.480 -0.003 0.000 0.263 41 M C 2.076 178.296 176.300 -0.132 0.000 1.063 41 M CA 1.296 56.250 55.300 -0.577 0.000 1.110 41 M CB -0.442 31.793 32.600 -0.609 0.000 1.374 41 M HN 0.264 nan 8.290 nan 0.000 0.411 42 V N -0.775 119.086 119.914 -0.090 0.000 2.379 42 V HA -0.261 3.857 4.120 -0.003 0.000 0.245 42 V C 2.157 178.389 176.094 0.230 0.000 1.044 42 V CA 1.669 63.966 62.300 -0.006 0.000 1.036 42 V CB -0.872 30.906 31.823 -0.075 0.000 0.664 42 V HN 0.405 nan 8.190 nan 0.000 0.453 43 Y N 0.590 120.938 120.300 0.080 0.000 2.207 43 Y HA -0.317 4.231 4.550 -0.003 0.000 0.287 43 Y C 2.496 178.506 175.900 0.183 0.000 1.156 43 Y CA 2.181 60.364 58.100 0.139 0.000 1.182 43 Y CB -0.341 38.217 38.460 0.164 0.000 0.979 43 Y HN 0.249 nan 8.280 nan 0.000 0.521 44 M N -0.440 119.228 119.600 0.114 0.000 2.144 44 M HA -0.161 4.317 4.480 -0.003 0.000 0.260 44 M C 2.002 178.378 176.300 0.126 0.000 1.067 44 M CA 2.314 57.633 55.300 0.031 0.000 1.095 44 M CB -0.553 31.983 32.600 -0.106 0.000 1.365 44 M HN 0.371 nan 8.290 nan 0.000 0.406 45 G N -0.306 108.611 108.800 0.195 0.000 2.712 45 G HA2 0.003 3.961 3.960 -0.003 0.000 0.212 45 G HA3 0.003 3.961 3.960 -0.003 0.000 0.212 45 G C 0.526 175.495 174.900 0.115 0.000 1.142 45 G CA 0.421 45.547 45.100 0.044 0.000 0.789 45 G HN 0.600 nan 8.290 nan 0.000 0.535 46 S N -0.001 115.714 115.700 0.025 0.000 2.610 46 S HA 0.800 5.268 4.470 -0.003 0.000 0.273 46 S C -0.095 174.368 174.600 -0.228 0.000 1.274 46 S CA -0.721 57.303 58.200 -0.292 0.000 1.023 46 S CB 2.216 65.235 63.200 -0.302 0.000 0.962 46 S HN 0.147 nan 8.310 nan 0.000 0.523 47 R N 0.136 120.473 120.500 -0.272 0.000 2.831 47 R HA 0.720 5.058 4.340 -0.003 0.000 0.266 47 R C 0.892 177.101 176.300 -0.152 0.000 1.051 47 R CA -0.098 55.904 56.100 -0.164 0.000 0.943 47 R CB 0.411 30.643 30.300 -0.113 0.000 1.228 47 R HN 1.208 nan 8.270 nan 0.000 0.467 48 G N 0.706 109.451 108.800 -0.093 0.000 2.596 48 G HA2 -0.411 3.547 3.960 -0.003 0.000 0.295 48 G HA3 -0.411 3.547 3.960 -0.003 0.000 0.295 48 G C 0.885 175.745 174.900 -0.067 0.000 1.240 48 G CA 1.109 46.166 45.100 -0.072 0.000 0.985 48 G HN 0.763 nan 8.290 nan 0.000 0.555 49 S N -1.350 114.310 115.700 -0.066 0.000 2.423 49 S HA -0.074 4.394 4.470 -0.003 0.000 0.231 49 S C 2.217 176.775 174.600 -0.069 0.000 1.014 49 S CA 2.497 60.666 58.200 -0.053 0.000 0.965 49 S CB -0.716 62.458 63.200 -0.043 0.000 0.785 49 S HN 1.051 nan 8.310 nan 0.000 0.495 50 T N 2.276 116.754 114.554 -0.127 0.000 2.674 50 T HA -0.125 4.223 4.350 -0.003 0.000 0.265 50 T C 1.750 176.379 174.700 -0.118 0.000 1.039 50 T CA 1.663 63.651 62.100 -0.187 0.000 1.150 50 T CB -0.490 68.132 68.868 -0.411 0.000 0.864 50 T HN 0.686 nan 8.240 nan 0.000 0.427 51 E N 0.711 120.852 120.200 -0.097 0.000 2.058 51 E HA -0.216 4.132 4.350 -0.003 0.000 0.194 51 E C 1.724 178.412 176.600 0.146 0.000 0.997 51 E CA 1.429 57.864 56.400 0.057 0.000 0.801 51 E CB -0.060 29.625 29.700 -0.025 0.000 0.746 51 E HN 0.349 nan 8.360 nan 0.000 0.450 52 D N 0.292 120.723 120.400 0.051 0.000 2.117 52 D HA -0.166 4.472 4.640 -0.003 0.000 0.197 52 D C 2.038 178.347 176.300 0.014 0.000 0.987 52 D CA 1.049 55.075 54.000 0.045 0.000 0.829 52 D CB -0.232 40.575 40.800 0.012 0.000 0.961 52 D HN 0.340 nan 8.370 nan 0.000 0.460 53 Q N -0.391 119.404 119.800 -0.008 0.000 2.046 53 Q HA -0.018 4.320 4.340 -0.003 0.000 0.200 53 Q C 2.380 178.340 176.000 -0.067 0.000 0.975 53 Q CA 0.795 56.579 55.803 -0.031 0.000 0.836 53 Q CB -0.047 28.678 28.738 -0.022 0.000 0.896 53 Q HN 0.310 nan 8.270 nan 0.000 0.428 54 M N 0.169 119.736 119.600 -0.055 0.000 2.080 54 M HA -0.206 4.272 4.480 -0.003 0.000 0.260 54 M C 2.437 178.522 176.300 -0.359 0.000 1.068 54 M CA 1.552 56.766 55.300 -0.144 0.000 1.109 54 M CB -0.505 32.098 32.600 0.005 0.000 1.342 54 M HN 0.259 nan 8.290 nan 0.000 0.405 55 A N -0.367 122.290 122.820 -0.271 0.000 1.892 55 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 55 A C 2.286 179.686 177.584 -0.307 0.000 1.188 55 A CA 2.470 54.318 52.037 -0.316 0.000 0.631 55 A CB -1.058 17.965 19.000 0.039 0.000 0.822 55 A HN 0.499 nan 8.150 nan 0.000 0.447 56 S N -0.822 114.772 115.700 -0.177 0.000 2.348 56 S HA -0.140 4.328 4.470 -0.003 0.000 0.221 56 S C 1.933 176.416 174.600 -0.195 0.000 1.033 56 S CA 1.752 59.866 58.200 -0.144 0.000 1.010 56 S CB -0.577 62.574 63.200 -0.081 0.000 0.891 56 S HN 0.323 nan 8.310 nan 0.000 0.442 57 V N 2.009 121.800 119.914 -0.205 0.000 2.343 57 V HA -0.118 4.000 4.120 -0.003 0.000 0.247 57 V C 2.195 178.142 176.094 -0.246 0.000 1.051 57 V CA 1.740 63.940 62.300 -0.167 0.000 1.036 57 V CB -0.690 31.066 31.823 -0.112 0.000 0.654 57 V HN 0.491 nan 8.190 nan 0.000 0.451 58 L N 0.014 120.862 121.223 -0.626 0.000 2.610 58 L HA 0.036 4.374 4.340 -0.003 0.000 0.232 58 L C 1.142 177.468 176.870 -0.907 0.000 1.149 58 L CA 0.340 54.542 54.840 -1.063 0.000 0.872 58 L CB -0.343 40.697 42.059 -1.698 0.000 0.992 58 L HN 0.415 nan 8.230 nan 0.000 0.447 59 Q N -2.306 117.170 119.800 -0.541 0.000 2.465 59 Q HA -0.256 4.082 4.340 -0.003 0.000 0.248 59 Q C 0.976 176.889 176.000 -0.145 0.000 0.819 59 Q CA 1.216 56.861 55.803 -0.265 0.000 1.219 59 Q CB -2.537 26.127 28.738 -0.123 0.000 1.472 59 Q HN 0.557 nan 8.270 nan 0.000 0.630 60 F N 0.713 120.572 119.950 -0.151 0.000 2.216 60 F HA -0.134 4.390 4.527 -0.004 0.000 0.300 60 F C 1.876 177.622 175.800 -0.091 0.000 1.085 60 F CA 0.893 58.813 58.000 -0.133 0.000 1.326 60 F CB -0.173 38.715 39.000 -0.187 0.000 1.027 60 F HN 0.163 nan 8.300 nan 0.000 0.497 61 N N 0.085 118.818 118.700 0.054 0.000 2.521 61 N HA -0.039 4.699 4.740 -0.003 0.000 0.188 61 N C 0.501 176.011 175.510 0.001 0.000 1.146 61 N CA 0.559 53.624 53.050 0.025 0.000 0.893 61 N CB -0.211 38.276 38.487 0.001 0.000 0.975 61 N HN 0.321 nan 8.380 nan 0.000 0.451 102 K N 0.757 121.078 120.400 -0.132 0.000 3.123 102 K HA 0.348 4.666 4.320 -0.003 0.000 0.209 102 K C 1.248 177.707 176.600 -0.235 0.000 1.132 102 K CA -0.394 55.798 56.287 -0.159 0.000 0.992 102 K CB 0.616 33.058 32.500 -0.097 0.000 0.773 102 K HN 0.227 nan 8.250 nan 0.000 0.458 103 I N 1.043 121.403 120.570 -0.350 0.000 2.226 103 I HA -0.252 3.916 4.170 -0.003 0.000 0.245 103 I C 1.948 177.872 176.117 -0.320 0.000 1.100 103 I CA 1.692 62.712 61.300 -0.467 0.000 1.374 103 I CB -0.648 36.889 38.000 -0.771 0.000 1.057 103 I HN 0.460 nan 8.210 nan 0.000 0.413 104 H N 0.007 118.944 119.070 -0.222 0.000 2.395 104 H HA 0.024 4.578 4.556 -0.003 0.000 0.299 104 H C 2.507 177.595 175.328 -0.400 0.000 1.070 104 H CA 1.200 57.058 56.048 -0.317 0.000 1.356 104 H CB -0.320 29.063 29.762 -0.631 0.000 1.401 104 H HN 0.207 nan 8.280 nan 0.000 0.524 105 S N 0.558 116.041 115.700 -0.362 0.000 2.370 105 S HA -0.149 4.319 4.470 -0.003 0.000 0.226 105 S C 2.456 177.056 174.600 -0.000 0.000 1.033 105 S CA 1.344 59.511 58.200 -0.055 0.000 1.011 105 S CB -0.112 63.073 63.200 -0.026 0.000 0.852 105 S HN 0.384 nan 8.310 nan 0.000 0.457 106 S N 0.948 116.607 115.700 -0.068 0.000 2.359 106 S HA -0.076 4.392 4.470 -0.003 0.000 0.224 106 S C 1.546 176.103 174.600 -0.072 0.000 1.035 106 S CA 1.293 59.435 58.200 -0.097 0.000 1.018 106 S CB -0.540 62.542 63.200 -0.196 0.000 0.876 106 S HN 0.480 nan 8.310 nan 0.000 0.448 107 F N 1.598 121.542 119.950 -0.010 0.000 2.095 107 F HA -0.117 4.409 4.527 -0.002 0.000 0.298 107 F C 2.641 178.482 175.800 0.067 0.000 1.104 107 F CA 1.535 59.584 58.000 0.081 0.000 1.232 107 F CB -0.266 38.776 39.000 0.071 0.000 0.987 107 F HN 0.076 nan 8.300 nan 0.000 0.475 108 R N -0.020 120.559 120.500 0.132 0.000 2.091 108 R HA -0.155 4.183 4.340 -0.003 0.000 0.238 108 R C 2.264 178.625 176.300 0.101 0.000 1.136 108 R CA 1.894 58.049 56.100 0.092 0.000 0.959 108 R CB -0.423 29.941 30.300 0.106 0.000 0.856 108 R HN 0.150 nan 8.270 nan 0.000 0.437 109 S N 0.819 116.567 115.700 0.080 0.000 2.368 109 S HA -0.062 4.406 4.470 -0.003 0.000 0.224 109 S C 1.882 176.505 174.600 0.039 0.000 1.029 109 S CA 1.066 59.296 58.200 0.050 0.000 0.988 109 S CB -0.145 63.073 63.200 0.030 0.000 0.838 109 S HN 0.264 nan 8.310 nan 0.000 0.462 110 L N 1.037 122.287 121.223 0.045 0.000 2.017 110 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 110 L C 2.768 179.615 176.870 -0.039 0.000 1.073 110 L CA 1.407 56.241 54.840 -0.009 0.000 0.745 110 L CB -0.665 41.414 42.059 0.033 0.000 0.894 110 L HN 0.348 nan 8.230 nan 0.000 0.432 111 S N -0.883 114.926 115.700 0.181 0.000 2.370 111 S HA -0.259 4.209 4.470 -0.003 0.000 0.226 111 S C 2.320 176.964 174.600 0.073 0.000 1.033 111 S CA 1.881 60.209 58.200 0.214 0.000 1.011 111 S CB -0.293 63.137 63.200 0.383 0.000 0.852 111 S HN 0.447 nan 8.310 nan 0.000 0.457 112 S N 0.826 116.566 115.700 0.066 0.000 2.359 112 S HA -0.080 4.388 4.470 -0.003 0.000 0.224 112 S C 2.098 176.711 174.600 0.022 0.000 1.035 112 S CA 1.640 59.867 58.200 0.045 0.000 1.018 112 S CB -0.924 62.302 63.200 0.042 0.000 0.876 112 S HN 0.751 nan 8.310 nan 0.000 0.448 113 A N 1.181 123.998 122.820 -0.005 0.000 1.902 113 A HA 0.030 4.348 4.320 -0.003 0.000 0.217 113 A C 2.160 179.710 177.584 -0.057 0.000 1.181 113 A CA 1.553 53.596 52.037 0.010 0.000 0.623 113 A CB -0.786 18.232 19.000 0.029 0.000 0.818 113 A HN 0.635 nan 8.150 nan 0.000 0.443 114 I N -0.301 120.083 120.570 -0.310 0.000 2.315 114 I HA -0.239 3.929 4.170 -0.003 0.000 0.248 114 I C 1.758 177.816 176.117 -0.098 0.000 1.117 114 I CA 1.471 62.468 61.300 -0.505 0.000 1.404 114 I CB -0.373 37.200 38.000 -0.713 0.000 1.071 114 I HN 0.380 nan 8.210 nan 0.000 0.419 115 N N 0.645 119.340 118.700 -0.008 0.000 2.412 115 N HA 0.160 4.898 4.740 -0.003 0.000 0.184 115 N C 0.564 176.128 175.510 0.089 0.000 1.101 115 N CA -0.074 53.021 53.050 0.075 0.000 0.881 115 N CB 0.161 38.700 38.487 0.087 0.000 0.969 115 N HN 0.213 nan 8.380 nan 0.000 0.459 116 A N 0.878 123.750 122.820 0.087 0.000 2.566 116 A HA 0.089 4.406 4.320 -0.003 0.000 0.245 116 A C 0.403 178.028 177.584 0.069 0.000 1.056 116 A CA 0.054 52.139 52.037 0.079 0.000 0.757 116 A CB 0.107 19.162 19.000 0.092 0.000 0.979 116 A HN 0.190 nan 8.150 nan 0.000 0.508 117 S N 1.680 117.402 115.700 0.036 0.000 2.546 117 S HA 0.393 4.861 4.470 -0.003 0.000 0.290 117 S C 0.708 175.284 174.600 -0.040 0.000 1.290 117 S CA 0.537 58.740 58.200 0.004 0.000 1.069 117 S CB 0.086 63.286 63.200 -0.000 0.000 0.846 117 S HN 1.150 nan 8.310 nan 0.000 0.495 118 T N -0.799 113.688 114.554 -0.112 0.000 2.903 118 T HA 0.635 4.983 4.350 -0.003 0.000 0.299 118 T C 0.818 175.399 174.700 -0.198 0.000 1.093 118 T CA -0.566 61.413 62.100 -0.203 0.000 1.002 118 T CB 1.681 70.288 68.868 -0.435 0.000 1.127 118 T HN 0.436 nan 8.240 nan 0.000 0.488 119 G N 0.589 109.293 108.800 -0.161 0.000 2.985 119 G HA2 0.039 3.997 3.960 -0.003 0.000 0.209 119 G HA3 0.039 3.997 3.960 -0.003 0.000 0.209 119 G C 0.931 175.739 174.900 -0.153 0.000 1.165 119 G CA -0.239 44.786 45.100 -0.124 0.000 0.776 119 G HN 0.692 nan 8.290 nan 0.000 0.541 120 N N -0.136 118.396 118.700 -0.280 0.000 2.415 120 N HA 0.110 4.848 4.740 -0.003 0.000 0.176 120 N C -0.177 175.271 175.510 -0.104 0.000 1.042 120 N CA 0.560 53.483 53.050 -0.211 0.000 0.902 120 N CB 0.291 38.635 38.487 -0.239 0.000 0.986 120 N HN 0.588 nan 8.380 nan 0.000 0.447 121 Y N -2.580 117.724 120.300 0.007 0.000 2.732 121 Y HA 0.457 5.004 4.550 -0.005 0.000 0.342 121 Y C -1.563 174.327 175.900 -0.016 0.000 1.203 121 Y CA -1.369 56.698 58.100 -0.055 0.000 1.092 121 Y CB 0.472 38.916 38.460 -0.026 0.000 1.345 121 Y HN -0.320 nan 8.280 nan 0.000 0.458 122 L N 3.189 124.518 121.223 0.178 0.000 2.264 122 L HA 0.677 5.015 4.340 -0.003 0.000 0.289 122 L C -1.097 175.964 176.870 0.318 0.000 1.044 122 L CA -0.767 54.200 54.840 0.212 0.000 0.807 122 L CB 1.421 43.603 42.059 0.204 0.000 1.192 122 L HN 0.620 nan 8.230 nan 0.000 0.425 123 L N 3.979 125.446 121.223 0.407 0.000 2.516 123 L HA 0.490 4.828 4.340 -0.003 0.000 0.267 123 L C -1.236 175.813 176.870 0.298 0.000 0.957 123 L CA 0.045 55.128 54.840 0.405 0.000 0.860 123 L CB 2.061 44.405 42.059 0.475 0.000 1.265 123 L HN 0.578 nan 8.230 nan 0.000 0.403 124 E N 2.702 123.078 120.200 0.293 0.000 2.290 124 E HA 0.563 4.911 4.350 -0.003 0.000 0.274 124 E C -1.544 175.210 176.600 0.257 0.000 0.889 124 E CA -0.750 55.794 56.400 0.240 0.000 0.760 124 E CB 2.275 32.107 29.700 0.221 0.000 1.206 124 E HN 0.460 nan 8.360 nan 0.000 0.419 125 S N 2.264 118.113 115.700 0.247 0.000 2.552 125 S HA 0.608 5.076 4.470 -0.003 0.000 0.314 125 S C -1.109 173.682 174.600 0.319 0.000 1.099 125 S CA -0.485 57.922 58.200 0.345 0.000 1.070 125 S CB 0.898 64.402 63.200 0.508 0.000 0.998 125 S HN 0.263 nan 8.310 nan 0.000 0.474 126 V N 5.483 125.593 119.914 0.327 0.000 2.760 126 V HA 0.560 4.678 4.120 -0.003 0.000 0.309 126 V C -0.726 175.618 176.094 0.416 0.000 1.077 126 V CA -1.106 61.402 62.300 0.348 0.000 0.910 126 V CB 2.229 34.253 31.823 0.334 0.000 1.008 126 V HN 0.885 nan 8.190 nan 0.000 0.424 127 N N 2.784 121.671 118.700 0.311 0.000 2.466 127 N HA 0.704 5.442 4.740 -0.003 0.000 0.294 127 N C -0.798 174.719 175.510 0.012 0.000 1.129 127 N CA -0.743 52.414 53.050 0.178 0.000 0.931 127 N CB 2.391 40.960 38.487 0.136 0.000 1.193 127 N HN 0.578 nan 8.380 nan 0.000 0.500 128 K N 0.932 121.200 120.400 -0.220 0.000 2.550 128 K HA 0.427 4.745 4.320 -0.003 0.000 0.252 128 K C -1.887 174.401 176.600 -0.519 0.000 0.943 128 K CA -0.422 55.498 56.287 -0.612 0.000 0.806 128 K CB 1.343 32.971 32.500 -1.453 0.000 1.289 128 K HN 0.532 nan 8.250 nan 0.000 0.435 129 L N 5.190 126.075 121.223 -0.562 0.000 2.305 129 L HA 0.621 4.959 4.340 -0.003 0.000 0.284 129 L C -1.465 175.088 176.870 -0.527 0.000 1.013 129 L CA -0.683 53.923 54.840 -0.390 0.000 0.819 129 L CB 0.425 42.325 42.059 -0.264 0.000 1.227 129 L HN 0.608 nan 8.230 nan 0.000 0.417 130 F N 3.619 123.499 119.950 -0.118 0.000 2.388 130 F HA 0.631 5.156 4.527 -0.004 0.000 0.358 130 F C 0.851 176.725 175.800 0.123 0.000 1.122 130 F CA -0.565 57.417 58.000 -0.029 0.000 1.056 130 F CB 1.846 40.856 39.000 0.016 0.000 1.155 130 F HN 0.456 nan 8.300 nan 0.000 0.461 131 G N 1.800 110.757 108.800 0.262 0.000 2.452 131 G HA2 0.435 4.393 3.960 -0.003 0.000 0.324 131 G HA3 0.435 4.393 3.960 -0.003 0.000 0.324 131 G C -1.256 173.883 174.900 0.398 0.000 1.214 131 G CA -0.699 44.625 45.100 0.374 0.000 0.947 131 G HN 0.479 nan 8.290 nan 0.000 0.478 132 E N 0.997 121.550 120.200 0.588 0.000 2.558 132 E HA -0.052 4.296 4.350 -0.003 0.000 0.255 132 E C 1.726 178.434 176.600 0.179 0.000 0.968 132 E CA 0.056 56.676 56.400 0.368 0.000 0.939 132 E CB 0.743 30.665 29.700 0.370 0.000 0.921 132 E HN 0.595 nan 8.360 nan 0.000 0.477 133 K N 2.265 122.705 120.400 0.068 0.000 2.209 133 K HA -0.141 4.177 4.320 -0.003 0.000 0.204 133 K C 1.175 177.782 176.600 0.013 0.000 1.048 133 K CA 1.507 57.815 56.287 0.035 0.000 0.940 133 K CB -0.063 32.436 32.500 -0.002 0.000 0.729 133 K HN 0.395 nan 8.250 nan 0.000 0.451 134 S N -0.152 115.548 115.700 0.000 0.000 2.575 134 S HA 0.317 4.785 4.470 -0.003 0.000 0.215 134 S C 0.769 175.315 174.600 -0.090 0.000 0.966 134 S CA -0.404 57.778 58.200 -0.031 0.000 0.911 134 S CB 0.186 63.376 63.200 -0.017 0.000 0.780 134 S HN 0.409 nan 8.310 nan 0.000 0.514 135 A N 1.112 123.838 122.820 -0.157 0.000 2.286 135 A HA 0.739 5.057 4.320 -0.003 0.000 0.286 135 A C 0.007 177.305 177.584 -0.477 0.000 1.097 135 A CA -0.567 51.237 52.037 -0.387 0.000 0.821 135 A CB 0.802 19.412 19.000 -0.650 0.000 1.076 135 A HN 0.294 nan 8.150 nan 0.000 0.490 136 S N 0.729 116.131 115.700 -0.497 0.000 2.669 136 S HA 0.549 5.017 4.470 -0.003 0.000 0.315 136 S C -0.876 173.534 174.600 -0.317 0.000 1.106 136 S CA -0.167 57.850 58.200 -0.304 0.000 1.107 136 S CB -0.045 63.074 63.200 -0.136 0.000 0.990 136 S HN 0.465 nan 8.310 nan 0.000 0.471 137 F N 1.580 121.542 119.950 0.019 0.000 2.380 137 F HA 0.472 4.997 4.527 -0.003 0.000 0.321 137 F C 1.150 176.974 175.800 0.040 0.000 1.103 137 F CA -1.219 56.793 58.000 0.020 0.000 1.067 137 F CB 0.654 39.677 39.000 0.038 0.000 1.265 137 F HN 0.307 nan 8.300 nan 0.000 0.517 138 R N 1.642 122.295 120.500 0.254 0.000 2.484 138 R HA -0.032 4.306 4.340 -0.003 0.000 0.293 138 R C 0.969 177.379 176.300 0.183 0.000 1.023 138 R CA 0.114 56.318 56.100 0.173 0.000 1.037 138 R CB 0.415 30.806 30.300 0.152 0.000 0.951 138 R HN 0.806 nan 8.270 nan 0.000 0.418 139 E N 2.763 123.033 120.200 0.117 0.000 2.110 139 E HA -0.212 4.136 4.350 -0.003 0.000 0.193 139 E C 1.197 177.838 176.600 0.069 0.000 0.988 139 E CA 1.029 57.482 56.400 0.087 0.000 0.804 139 E CB 0.217 29.949 29.700 0.053 0.000 0.745 139 E HN 0.626 nan 8.360 nan 0.000 0.458 140 E N 0.268 120.511 120.200 0.072 0.000 2.077 140 E HA -0.195 4.153 4.350 -0.003 0.000 0.193 140 E C 1.834 178.464 176.600 0.051 0.000 0.989 140 E CA 0.845 57.276 56.400 0.052 0.000 0.800 140 E CB -0.356 29.377 29.700 0.055 0.000 0.746 140 E HN 0.366 nan 8.360 nan 0.000 0.452 141 Y N 1.412 121.713 120.300 0.001 0.000 2.114 141 Y HA -0.234 4.314 4.550 -0.003 0.000 0.284 141 Y C 2.167 178.040 175.900 -0.045 0.000 1.143 141 Y CA 1.391 59.475 58.100 -0.027 0.000 1.135 141 Y CB -0.248 38.197 38.460 -0.026 0.000 0.980 141 Y HN -0.065 nan 8.280 nan 0.000 0.499 142 I N 0.799 121.368 120.570 -0.002 0.000 2.163 142 I HA -0.326 3.842 4.170 -0.003 0.000 0.243 142 I C 2.611 178.637 176.117 -0.151 0.000 1.085 142 I CA 1.792 63.038 61.300 -0.089 0.000 1.347 142 I CB -1.507 36.514 38.000 0.034 0.000 1.044 142 I HN 0.308 nan 8.210 nan 0.000 0.408 143 R N 0.838 121.281 120.500 -0.094 0.000 2.080 143 R HA -0.167 4.171 4.340 -0.003 0.000 0.236 143 R C 2.427 178.643 176.300 -0.139 0.000 1.137 143 R CA 1.530 57.572 56.100 -0.097 0.000 0.943 143 R CB -0.242 30.024 30.300 -0.057 0.000 0.846 143 R HN 0.291 nan 8.270 nan 0.000 0.431 144 L N -0.316 120.819 121.223 -0.147 0.000 2.156 144 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 144 L C 2.822 179.620 176.870 -0.121 0.000 1.095 144 L CA 0.724 55.505 54.840 -0.098 0.000 0.770 144 L CB -0.388 41.654 42.059 -0.029 0.000 0.914 144 L HN 0.436 nan 8.230 nan 0.000 0.439 145 C N 0.040 119.146 119.300 -0.324 0.000 2.432 145 C HA -0.208 4.250 4.460 -0.003 0.000 0.277 145 C C 2.984 177.922 174.990 -0.086 0.000 1.249 145 C CA 1.412 60.267 59.018 -0.272 0.000 1.725 145 C CB -0.368 26.990 27.740 -0.636 0.000 2.028 145 C HN 0.581 nan 8.230 nan 0.000 0.477 146 Q N 1.417 121.129 119.800 -0.146 0.000 2.096 146 Q HA -0.222 4.116 4.340 -0.003 0.000 0.204 146 Q C 2.215 178.139 176.000 -0.126 0.000 0.982 146 Q CA 2.428 58.166 55.803 -0.108 0.000 0.850 146 Q CB -0.561 28.109 28.738 -0.114 0.000 0.901 146 Q HN 0.743 nan 8.270 nan 0.000 0.422 147 K N -1.251 119.029 120.400 -0.201 0.000 2.002 147 K HA -0.191 4.127 4.320 -0.003 0.000 0.209 147 K C 1.783 178.119 176.600 -0.441 0.000 1.048 147 K CA 1.735 57.801 56.287 -0.368 0.000 0.930 147 K CB -0.296 31.867 32.500 -0.562 0.000 0.714 147 K HN 0.384 nan 8.250 nan 0.000 0.438 148 Y N -1.777 118.424 120.300 -0.164 0.000 2.490 148 Y HA -0.029 4.519 4.550 -0.004 0.000 0.285 148 Y C 1.037 176.521 175.900 -0.692 0.000 1.117 148 Y CA 0.412 58.296 58.100 -0.361 0.000 1.262 148 Y CB 0.431 38.672 38.460 -0.364 0.000 1.043 148 Y HN 0.099 nan 8.280 nan 0.000 0.553 149 Y N -1.622 118.708 120.300 0.049 0.000 2.500 149 Y HA 0.204 4.752 4.550 -0.003 0.000 0.246 149 Y C 1.042 176.947 175.900 0.008 0.000 1.146 149 Y CA -0.500 57.613 58.100 0.022 0.000 1.230 149 Y CB 0.322 38.745 38.460 -0.062 0.000 1.214 149 Y HN -0.225 nan 8.280 nan 0.000 0.526 150 S N 0.770 116.496 115.700 0.044 0.000 3.491 150 S HA -0.218 4.250 4.470 -0.003 0.000 0.371 150 S C 1.210 175.828 174.600 0.029 0.000 0.980 150 S CA 0.874 59.089 58.200 0.026 0.000 1.204 150 S CB -1.502 61.724 63.200 0.044 0.000 0.915 150 S HN 0.650 nan 8.310 nan 0.000 0.482 151 S N 0.102 115.794 115.700 -0.013 0.000 2.593 151 S HA 0.125 4.592 4.470 -0.003 0.000 0.217 151 S C 0.269 174.757 174.600 -0.187 0.000 0.966 151 S CA -0.157 57.987 58.200 -0.093 0.000 0.914 151 S CB -0.058 63.067 63.200 -0.126 0.000 0.776 151 S HN 0.527 nan 8.310 nan 0.000 0.523 152 E N 1.278 121.401 120.200 -0.129 0.000 2.160 152 E HA -0.124 4.224 4.350 -0.003 0.000 0.180 152 E C -2.463 174.006 176.600 -0.217 0.000 1.452 152 E CA 0.385 56.701 56.400 -0.139 0.000 0.683 152 E CB -2.008 27.634 29.700 -0.096 0.000 1.072 152 E HN 0.440 nan 8.360 nan 0.000 0.332 153 P HA -0.039 nan 4.420 nan 0.000 0.262 153 P C -0.077 177.117 177.300 -0.176 0.000 1.182 153 P CA 0.791 63.769 63.100 -0.204 0.000 0.761 153 P CB 0.530 32.153 31.700 -0.128 0.000 0.795 154 Q N 2.091 121.763 119.800 -0.212 0.000 2.305 154 Q HA 0.632 4.970 4.340 -0.003 0.000 0.271 154 Q C -1.323 174.661 176.000 -0.026 0.000 1.046 154 Q CA -0.980 54.743 55.803 -0.134 0.000 0.798 154 Q CB 1.798 30.403 28.738 -0.221 0.000 1.286 154 Q HN 0.478 nan 8.270 nan 0.000 0.435 155 A N 2.632 125.458 122.820 0.009 0.000 2.401 155 A HA 0.624 4.942 4.320 -0.003 0.000 0.259 155 A C -0.295 177.280 177.584 -0.016 0.000 1.103 155 A CA -0.115 51.938 52.037 0.027 0.000 0.789 155 A CB 0.324 19.340 19.000 0.027 0.000 1.035 155 A HN 0.728 nan 8.150 nan 0.000 0.491 156 V N -0.662 119.191 119.914 -0.102 0.000 3.181 156 V HA 0.703 4.821 4.120 -0.003 0.000 0.308 156 V C -0.980 174.909 176.094 -0.342 0.000 1.214 156 V CA -0.833 61.308 62.300 -0.265 0.000 1.053 156 V CB 2.157 33.703 31.823 -0.461 0.000 1.069 156 V HN 0.699 nan 8.190 nan 0.000 0.441 157 D N 0.451 120.656 120.400 -0.325 0.000 2.540 157 D HA 0.428 5.066 4.640 -0.003 0.000 0.251 157 D C 0.399 176.605 176.300 -0.157 0.000 1.159 157 D CA -0.488 53.406 54.000 -0.177 0.000 0.974 157 D CB 0.081 40.828 40.800 -0.089 0.000 0.996 157 D HN 0.417 nan 8.370 nan 0.000 0.512 158 F N 1.161 121.116 119.950 0.009 0.000 2.186 158 F HA -0.058 4.466 4.527 -0.004 0.000 0.299 158 F C 2.021 177.820 175.800 -0.001 0.000 1.090 158 F CA 0.339 58.339 58.000 -0.001 0.000 1.307 158 F CB -0.518 38.486 39.000 0.007 0.000 1.019 158 F HN 0.329 nan 8.300 nan 0.000 0.489 159 L N 0.147 121.481 121.223 0.185 0.000 2.012 159 L HA -0.203 4.135 4.340 -0.003 0.000 0.210 159 L C 1.929 178.839 176.870 0.068 0.000 1.073 159 L CA 2.117 57.021 54.840 0.107 0.000 0.748 159 L CB -0.579 41.523 42.059 0.072 0.000 0.891 159 L HN 0.167 nan 8.230 nan 0.000 0.431 160 E N -2.778 117.450 120.200 0.046 0.000 2.399 160 E HA 0.139 4.487 4.350 -0.003 0.000 0.205 160 E C 0.421 177.033 176.600 0.020 0.000 0.906 160 E CA 0.344 56.760 56.400 0.027 0.000 0.998 160 E CB 0.511 30.218 29.700 0.013 0.000 1.002 160 E HN 0.389 nan 8.360 nan 0.000 0.501 161 C N 1.239 120.546 119.300 0.013 0.000 2.987 161 C HA 0.502 4.960 4.460 -0.003 0.000 0.262 161 C C 1.524 176.521 174.990 0.011 0.000 1.531 161 C CA -0.681 58.337 59.018 -0.000 0.000 1.571 161 C CB -0.461 27.263 27.740 -0.026 0.000 2.381 161 C HN 0.411 nan 8.230 nan 0.000 0.519 162 A N 0.897 123.755 122.820 0.064 0.000 1.940 162 A HA -0.203 4.115 4.320 -0.003 0.000 0.219 162 A C 2.139 179.766 177.584 0.072 0.000 1.176 162 A CA 2.126 54.242 52.037 0.131 0.000 0.631 162 A CB -0.256 18.824 19.000 0.134 0.000 0.814 162 A HN 0.602 nan 8.150 nan 0.000 0.446 163 E N 0.155 120.372 120.200 0.029 0.000 2.106 163 E HA -0.146 4.202 4.350 -0.003 0.000 0.192 163 E C 1.932 178.523 176.600 -0.014 0.000 0.984 163 E CA 1.563 57.966 56.400 0.005 0.000 0.806 163 E CB -0.242 29.459 29.700 0.001 0.000 0.750 163 E HN 0.706 nan 8.360 nan 0.000 0.458 164 E N -0.387 119.799 120.200 -0.023 0.000 2.077 164 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 164 E C 1.997 178.551 176.600 -0.077 0.000 0.989 164 E CA 0.893 57.267 56.400 -0.043 0.000 0.800 164 E CB -0.180 29.493 29.700 -0.044 0.000 0.746 164 E HN 0.348 nan 8.360 nan 0.000 0.452 165 A N 1.598 124.357 122.820 -0.102 0.000 1.877 165 A HA -0.236 4.082 4.320 -0.003 0.000 0.216 165 A C 2.101 179.608 177.584 -0.128 0.000 1.186 165 A CA 1.620 53.543 52.037 -0.189 0.000 0.620 165 A CB -0.552 18.247 19.000 -0.336 0.000 0.822 165 A HN 0.099 nan 8.150 nan 0.000 0.443 166 R N -0.515 119.967 120.500 -0.031 0.000 2.113 166 R HA -0.207 4.131 4.340 -0.003 0.000 0.244 166 R C 1.995 178.244 176.300 -0.085 0.000 1.142 166 R CA 1.910 57.978 56.100 -0.052 0.000 0.953 166 R CB -0.152 30.124 30.300 -0.040 0.000 0.860 166 R HN 0.303 nan 8.270 nan 0.000 0.438 167 K N 0.754 121.114 120.400 -0.067 0.000 2.057 167 K HA -0.177 4.141 4.320 -0.003 0.000 0.207 167 K C 1.948 178.513 176.600 -0.058 0.000 1.049 167 K CA 1.520 57.776 56.287 -0.051 0.000 0.931 167 K CB -0.356 32.123 32.500 -0.034 0.000 0.714 167 K HN 0.244 nan 8.250 nan 0.000 0.440 168 K N 1.067 121.410 120.400 -0.094 0.000 2.026 168 K HA -0.086 4.232 4.320 -0.003 0.000 0.208 168 K C 2.205 178.717 176.600 -0.147 0.000 1.048 168 K CA 1.206 57.438 56.287 -0.092 0.000 0.929 168 K CB -0.185 32.235 32.500 -0.134 0.000 0.713 168 K HN -0.009 nan 8.250 nan 0.000 0.439 169 I N 1.575 121.920 120.570 -0.376 0.000 2.163 169 I HA -0.327 3.841 4.170 -0.003 0.000 0.243 169 I C 1.969 178.056 176.117 -0.049 0.000 1.085 169 I CA 1.240 62.233 61.300 -0.512 0.000 1.347 169 I CB -0.463 37.171 38.000 -0.609 0.000 1.044 169 I HN 0.287 nan 8.210 nan 0.000 0.408 170 N N 0.152 118.833 118.700 -0.032 0.000 2.166 170 N HA -0.172 4.566 4.740 -0.003 0.000 0.186 170 N C 2.006 177.565 175.510 0.081 0.000 1.019 170 N CA 1.576 54.649 53.050 0.038 0.000 0.856 170 N CB -0.381 38.108 38.487 0.004 0.000 0.993 170 N HN 0.259 nan 8.380 nan 0.000 0.426 171 S N -0.506 115.236 115.700 0.070 0.000 2.368 171 S HA -0.136 4.331 4.470 -0.003 0.000 0.224 171 S C 1.806 176.484 174.600 0.130 0.000 1.029 171 S CA 0.906 59.152 58.200 0.077 0.000 0.988 171 S CB -0.393 62.842 63.200 0.058 0.000 0.838 171 S HN 0.537 nan 8.310 nan 0.000 0.462 172 W N 1.737 123.065 121.300 0.046 0.000 2.335 172 W HA -0.139 4.519 4.660 -0.004 0.000 0.311 172 W C 2.017 178.601 176.519 0.108 0.000 1.213 172 W CA 1.812 59.229 57.345 0.120 0.000 1.274 172 W CB -0.599 29.032 29.460 0.285 0.000 1.148 172 W HN 0.121 nan 8.180 nan 0.000 0.498 173 V N 1.155 121.290 119.914 0.368 0.000 2.427 173 V HA -0.315 3.803 4.120 -0.003 0.000 0.248 173 V C 2.457 178.546 176.094 -0.009 0.000 1.051 173 V CA 2.270 64.681 62.300 0.186 0.000 1.048 173 V CB -1.044 30.946 31.823 0.278 0.000 0.666 173 V HN 0.194 nan 8.190 nan 0.000 0.456 174 K N -0.034 120.376 120.400 0.016 0.000 2.044 174 K HA -0.230 4.088 4.320 -0.003 0.000 0.210 174 K C 2.202 178.744 176.600 -0.096 0.000 1.049 174 K CA 2.192 58.468 56.287 -0.019 0.000 0.927 174 K CB -0.336 32.165 32.500 0.003 0.000 0.713 174 K HN 0.502 nan 8.250 nan 0.000 0.443 175 T N 1.470 115.935 114.554 -0.148 0.000 2.708 175 T HA -0.121 4.227 4.350 -0.003 0.000 0.266 175 T C 1.785 176.308 174.700 -0.296 0.000 1.037 175 T CA 1.143 63.117 62.100 -0.210 0.000 1.146 175 T CB -0.138 68.601 68.868 -0.214 0.000 0.865 175 T HN 0.284 nan 8.240 nan 0.000 0.435 176 Q N 1.082 120.626 119.800 -0.428 0.000 2.170 176 Q HA -0.058 4.280 4.340 -0.003 0.000 0.203 176 Q C 2.374 178.236 176.000 -0.231 0.000 0.976 176 Q CA 1.542 57.095 55.803 -0.417 0.000 0.858 176 Q CB -0.997 27.347 28.738 -0.657 0.000 0.907 176 Q HN 0.736 nan 8.270 nan 0.000 0.433 177 T N -2.227 112.232 114.554 -0.158 0.000 3.163 177 T HA 0.161 4.509 4.350 -0.003 0.000 0.252 177 T C 0.156 174.730 174.700 -0.210 0.000 1.056 177 T CA -0.415 61.660 62.100 -0.042 0.000 0.947 177 T CB 0.231 69.167 68.868 0.113 0.000 1.016 177 T HN -0.001 nan 8.240 nan 0.000 0.554 178 K N 0.759 120.951 120.400 -0.347 0.000 3.071 178 K HA -0.208 4.110 4.320 -0.003 0.000 0.265 178 K C 1.247 177.760 176.600 -0.145 0.000 1.060 178 K CA 0.818 56.905 56.287 -0.334 0.000 0.767 178 K CB -2.470 29.662 32.500 -0.613 0.000 1.241 178 K HN 1.129 nan 8.250 nan 0.000 0.486 179 G N -0.431 108.316 108.800 -0.087 0.000 2.199 179 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.254 179 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.254 179 G C 0.919 175.825 174.900 0.010 0.000 0.982 179 G CA 0.537 45.618 45.100 -0.031 0.000 0.632 179 G HN 0.284 nan 8.290 nan 0.000 0.529 180 K N -0.070 120.354 120.400 0.040 0.000 2.228 180 K HA 0.222 4.540 4.320 -0.003 0.000 0.202 180 K C 1.080 177.723 176.600 0.072 0.000 1.051 180 K CA 0.697 57.031 56.287 0.079 0.000 0.960 180 K CB 0.306 32.898 32.500 0.154 0.000 0.743 180 K HN 0.486 nan 8.250 nan 0.000 0.458 181 I N 3.062 123.672 120.570 0.067 0.000 2.750 181 I HA 0.120 4.287 4.170 -0.003 0.000 0.279 181 I C -2.030 174.117 176.117 0.050 0.000 1.206 181 I CA -1.796 59.537 61.300 0.056 0.000 1.101 181 I CB 1.108 39.153 38.000 0.074 0.000 1.431 181 I HN -0.206 nan 8.210 nan 0.000 0.551 182 P HA 0.014 nan 4.420 nan 0.000 0.224 182 P C 0.280 177.607 177.300 0.045 0.000 1.157 182 P CA 0.955 64.079 63.100 0.041 0.000 0.799 182 P CB 0.692 32.415 31.700 0.038 0.000 0.809 183 N N -0.039 118.696 118.700 0.058 0.000 2.733 183 N HA 0.086 4.824 4.740 -0.003 0.000 0.271 183 N C 0.777 176.321 175.510 0.058 0.000 1.720 183 N CA -0.299 52.781 53.050 0.049 0.000 0.803 183 N CB 0.989 39.506 38.487 0.050 0.000 1.208 183 N HN -0.100 nan 8.380 nan 0.000 0.498 184 L N 0.935 122.190 121.223 0.053 0.000 1.978 184 L HA -0.049 4.289 4.340 -0.003 0.000 0.218 184 L C 0.256 177.129 176.870 0.004 0.000 1.075 184 L CA 2.013 56.891 54.840 0.063 0.000 0.767 184 L CB -0.162 41.953 42.059 0.095 0.000 0.890 184 L HN 0.332 nan 8.230 nan 0.000 0.434 185 L N 2.159 123.320 121.223 -0.104 0.000 2.260 185 L HA 0.315 4.653 4.340 -0.003 0.000 0.289 185 L C -2.003 174.691 176.870 -0.292 0.000 1.057 185 L CA -1.962 52.670 54.840 -0.347 0.000 0.811 185 L CB 0.482 42.363 42.059 -0.297 0.000 1.184 185 L HN 0.131 nan 8.230 nan 0.000 0.429 186 P HA 0.086 nan 4.420 nan 0.000 0.274 186 P C -0.577 176.624 177.300 -0.165 0.000 1.256 186 P CA -0.556 62.439 63.100 -0.175 0.000 0.795 186 P CB 0.666 32.312 31.700 -0.089 0.000 1.038 187 E N -0.377 119.776 120.200 -0.079 0.000 2.452 187 E HA 0.226 4.574 4.350 -0.003 0.000 0.261 187 E C 1.127 177.700 176.600 -0.045 0.000 0.987 187 E CA 0.877 57.244 56.400 -0.054 0.000 0.926 187 E CB -0.385 29.299 29.700 -0.026 0.000 0.934 187 E HN 0.815 nan 8.360 nan 0.000 0.452 188 G N 2.123 110.902 108.800 -0.036 0.000 2.199 188 G HA2 -0.379 3.579 3.960 -0.003 0.000 0.254 188 G HA3 -0.379 3.579 3.960 -0.003 0.000 0.254 188 G C 1.063 175.956 174.900 -0.011 0.000 0.982 188 G CA 0.667 45.762 45.100 -0.009 0.000 0.632 188 G HN 0.618 nan 8.290 nan 0.000 0.529 189 S N -1.250 114.395 115.700 -0.092 0.000 2.461 189 S HA 0.479 4.947 4.470 -0.003 0.000 0.228 189 S C 0.819 175.372 174.600 -0.078 0.000 1.005 189 S CA 1.044 59.163 58.200 -0.133 0.000 0.942 189 S CB 0.501 63.304 63.200 -0.661 0.000 0.776 189 S HN 1.032 nan 8.310 nan 0.000 0.514 190 V N 2.735 122.599 119.914 -0.083 0.000 2.735 190 V HA 0.673 4.791 4.120 -0.003 0.000 0.310 190 V C -0.944 175.135 176.094 -0.025 0.000 1.061 190 V CA -0.617 61.636 62.300 -0.079 0.000 0.913 190 V CB 2.060 33.859 31.823 -0.039 0.000 1.005 190 V HN 0.632 nan 8.190 nan 0.000 0.428 191 D N 1.853 122.233 120.400 -0.033 0.000 2.759 191 D HA 0.360 4.998 4.640 -0.003 0.000 0.321 191 D C 0.990 177.310 176.300 0.033 0.000 1.267 191 D CA 0.117 54.125 54.000 0.013 0.000 0.933 191 D CB 1.090 41.896 40.800 0.010 0.000 1.431 191 D HN 0.557 nan 8.370 nan 0.000 0.504 192 G N -1.074 107.754 108.800 0.047 0.000 2.535 192 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.218 192 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.218 192 G C 0.473 175.400 174.900 0.046 0.000 1.122 192 G CA 0.577 45.715 45.100 0.063 0.000 0.769 192 G HN 0.489 nan 8.290 nan 0.000 0.549 193 D N 0.130 120.537 120.400 0.013 0.000 2.354 193 D HA 0.026 4.664 4.640 -0.003 0.000 0.209 193 D C 0.879 177.131 176.300 -0.080 0.000 1.015 193 D CA 0.323 54.320 54.000 -0.005 0.000 0.867 193 D CB 0.097 40.910 40.800 0.022 0.000 0.933 193 D HN 0.076 nan 8.370 nan 0.000 0.520 194 T N 1.375 115.831 114.554 -0.164 0.000 2.928 194 T HA 0.101 4.449 4.350 -0.003 0.000 0.305 194 T C 1.398 175.895 174.700 -0.338 0.000 1.035 194 T CA 0.025 61.884 62.100 -0.401 0.000 1.145 194 T CB 1.599 70.022 68.868 -0.740 0.000 0.963 194 T HN -0.069 nan 8.240 nan 0.000 0.545 195 R N 1.522 121.864 120.500 -0.263 0.000 2.287 195 R HA 0.381 4.719 4.340 -0.003 0.000 0.197 195 R C 0.262 176.668 176.300 0.176 0.000 0.900 195 R CA 0.241 56.373 56.100 0.052 0.000 1.052 195 R CB 0.324 30.700 30.300 0.126 0.000 1.117 195 R HN 0.609 nan 8.270 nan 0.000 0.568 196 M N 0.411 119.935 119.600 -0.127 0.000 2.414 196 M HA 0.301 4.779 4.480 -0.003 0.000 0.287 196 M C -1.871 174.329 176.300 -0.167 0.000 1.181 196 M CA -0.575 54.679 55.300 -0.076 0.000 0.933 196 M CB 2.609 35.045 32.600 -0.273 0.000 1.732 196 M HN -0.284 nan 8.290 nan 0.000 0.486 197 V N 5.232 125.155 119.914 0.015 0.000 2.407 197 V HA 0.477 4.595 4.120 -0.003 0.000 0.291 197 V C -0.648 175.484 176.094 0.064 0.000 1.018 197 V CA -0.606 61.712 62.300 0.030 0.000 0.842 197 V CB 1.715 33.614 31.823 0.128 0.000 0.996 197 V HN 0.754 nan 8.190 nan 0.000 0.426 198 L N 5.652 126.860 121.223 -0.025 0.000 2.264 198 L HA 0.629 4.967 4.340 -0.003 0.000 0.289 198 L C -0.558 176.314 176.870 0.003 0.000 1.044 198 L CA -0.446 54.360 54.840 -0.057 0.000 0.807 198 L CB 1.636 43.620 42.059 -0.125 0.000 1.192 198 L HN 0.382 nan 8.230 nan 0.000 0.425 199 V N 3.443 123.360 119.914 0.006 0.000 2.604 199 V HA 0.440 4.557 4.120 -0.003 0.000 0.305 199 V C -0.325 175.832 176.094 0.105 0.000 1.043 199 V CA -0.780 61.577 62.300 0.094 0.000 0.888 199 V CB 2.073 33.997 31.823 0.169 0.000 0.995 199 V HN 0.758 nan 8.190 nan 0.000 0.429 200 N N 2.414 121.217 118.700 0.171 0.000 2.284 200 N HA 0.760 5.498 4.740 -0.003 0.000 0.300 200 N C -1.066 174.630 175.510 0.310 0.000 1.047 200 N CA -0.246 52.937 53.050 0.222 0.000 0.821 200 N CB 2.509 41.059 38.487 0.104 0.000 1.337 200 N HN 0.848 nan 8.380 nan 0.000 0.482 201 A N 2.457 125.499 122.820 0.369 0.000 2.371 201 A HA 0.631 4.949 4.320 -0.003 0.000 0.311 201 A C -1.236 176.528 177.584 0.300 0.000 1.068 201 A CA -0.661 51.559 52.037 0.307 0.000 0.744 201 A CB 1.597 20.736 19.000 0.231 0.000 1.239 201 A HN 0.420 nan 8.150 nan 0.000 0.435 202 V N 2.689 122.795 119.914 0.320 0.000 2.709 202 V HA 0.778 4.896 4.120 -0.003 0.000 0.308 202 V C -2.002 174.371 176.094 0.465 0.000 1.062 202 V CA -0.539 61.984 62.300 0.371 0.000 0.901 202 V CB 1.864 33.888 31.823 0.334 0.000 1.003 202 V HN 1.024 nan 8.190 nan 0.000 0.425 203 Y N 6.683 127.169 120.300 0.310 0.000 2.421 203 Y HA 0.746 5.294 4.550 -0.003 0.000 0.339 203 Y C -1.780 174.329 175.900 0.347 0.000 0.996 203 Y CA -1.278 56.992 58.100 0.283 0.000 1.046 203 Y CB 2.047 40.592 38.460 0.142 0.000 1.226 203 Y HN 0.711 nan 8.280 nan 0.000 0.445 204 F N 6.537 126.098 119.950 -0.649 0.000 2.557 204 F HA 0.621 5.146 4.527 -0.004 0.000 0.316 204 F C -1.756 173.571 175.800 -0.788 0.000 1.141 204 F CA -0.787 56.912 58.000 -0.501 0.000 0.922 204 F CB 1.496 40.391 39.000 -0.175 0.000 1.194 204 F HN 0.482 nan 8.300 nan 0.000 0.443 205 K N 4.485 124.132 120.400 -1.254 0.000 2.578 205 K HA 0.701 5.019 4.320 -0.003 0.000 0.250 205 K C -1.054 174.887 176.600 -1.099 0.000 0.955 205 K CA -0.643 55.000 56.287 -1.074 0.000 0.825 205 K CB 1.616 33.844 32.500 -0.453 0.000 1.151 205 K HN 0.940 nan 8.250 nan 0.000 0.432 206 G N 2.802 110.834 108.800 -1.280 0.000 2.642 206 G HA2 0.483 4.441 3.960 -0.003 0.000 0.293 206 G HA3 0.483 4.441 3.960 -0.003 0.000 0.293 206 G C -1.430 173.229 174.900 -0.402 0.000 1.341 206 G CA -0.691 43.964 45.100 -0.742 0.000 0.916 206 G HN 0.427 nan 8.290 nan 0.000 0.474 207 K N -0.125 120.201 120.400 -0.123 0.000 2.203 207 K HA 0.348 4.666 4.320 -0.003 0.000 0.251 207 K C -0.918 175.725 176.600 0.073 0.000 0.944 207 K CA -0.593 55.651 56.287 -0.070 0.000 0.829 207 K CB 2.212 34.710 32.500 -0.004 0.000 1.125 207 K HN 0.548 nan 8.250 nan 0.000 0.430 208 W N 2.375 123.767 121.300 0.153 0.000 2.158 208 W HA 0.049 4.706 4.660 -0.005 0.000 0.339 208 W C 1.657 178.165 176.519 -0.018 0.000 1.294 208 W CA -0.023 57.327 57.345 0.009 0.000 1.231 208 W CB 0.414 29.831 29.460 -0.072 0.000 1.143 208 W HN 0.675 nan 8.180 nan 0.000 0.571 209 K N 0.265 120.791 120.400 0.210 0.000 2.103 209 K HA -0.117 4.201 4.320 -0.003 0.000 0.207 209 K C 0.073 176.686 176.600 0.020 0.000 1.048 209 K CA 1.199 57.538 56.287 0.086 0.000 0.930 209 K CB -0.062 32.461 32.500 0.038 0.000 0.716 209 K HN 0.390 nan 8.250 nan 0.000 0.444 210 T N 3.422 117.952 114.554 -0.041 0.000 2.840 210 T HA 0.324 4.672 4.350 -0.003 0.000 0.287 210 T C -2.721 171.867 174.700 -0.186 0.000 0.991 210 T CA -1.599 60.415 62.100 -0.143 0.000 0.964 210 T CB 1.987 70.700 68.868 -0.258 0.000 0.954 210 T HN 0.087 nan 8.240 nan 0.000 0.438 211 P HA 0.289 nan 4.420 nan 0.000 0.272 211 P C -0.712 176.468 177.300 -0.199 0.000 1.230 211 P CA -0.473 62.621 63.100 -0.010 0.000 0.788 211 P CB 0.519 32.242 31.700 0.039 0.000 0.949 212 F N -0.150 119.743 119.950 -0.095 0.000 2.371 212 F HA 0.223 4.749 4.527 -0.002 0.000 0.329 212 F C 1.526 177.289 175.800 -0.061 0.000 1.107 212 F CA -0.234 57.671 58.000 -0.159 0.000 1.137 212 F CB 0.695 39.575 39.000 -0.199 0.000 1.214 212 F HN 0.313 nan 8.300 nan 0.000 0.536 213 E N 3.298 123.590 120.200 0.152 0.000 2.229 213 E HA 0.089 4.437 4.350 -0.003 0.000 0.283 213 E C -0.696 176.001 176.600 0.161 0.000 1.030 213 E CA -0.653 55.836 56.400 0.148 0.000 0.836 213 E CB 0.636 30.436 29.700 0.167 0.000 1.068 213 E HN 0.432 nan 8.360 nan 0.000 0.401 214 K N 4.360 124.831 120.400 0.118 0.000 2.378 214 K HA 0.047 4.365 4.320 -0.003 0.000 0.288 214 K C -0.233 176.437 176.600 0.116 0.000 1.057 214 K CA -0.101 56.243 56.287 0.095 0.000 0.971 214 K CB 0.553 33.097 32.500 0.072 0.000 0.975 214 K HN 0.364 nan 8.250 nan 0.000 0.475 215 K N 5.470 125.957 120.400 0.144 0.000 2.165 215 K HA 0.044 4.362 4.320 -0.003 0.000 0.270 215 K C 0.151 176.850 176.600 0.164 0.000 1.091 215 K CA 0.323 56.723 56.287 0.189 0.000 1.019 215 K CB -0.152 32.538 32.500 0.316 0.000 1.101 215 K HN 0.398 nan 8.250 nan 0.000 0.397 220 F N 1.934 121.931 119.950 0.078 0.000 2.563 220 F HA 0.622 5.147 4.527 -0.003 0.000 0.316 220 F C -2.151 173.713 175.800 0.105 0.000 1.076 220 F CA -2.278 55.763 58.000 0.068 0.000 0.921 220 F CB 1.902 40.941 39.000 0.065 0.000 1.209 220 F HN 0.115 nan 8.300 nan 0.000 0.462 221 P HA 0.046 nan 4.420 nan 0.000 0.271 221 P C -0.873 176.590 177.300 0.271 0.000 1.226 221 P CA 0.256 63.475 63.100 0.198 0.000 0.765 221 P CB 0.379 32.140 31.700 0.102 0.000 0.835 222 F N 4.242 124.271 119.950 0.132 0.000 2.404 222 F HA 0.416 4.940 4.527 -0.004 0.000 0.354 222 F C 0.798 176.657 175.800 0.098 0.000 1.122 222 F CA -1.355 56.729 58.000 0.139 0.000 1.080 222 F CB 1.200 40.300 39.000 0.168 0.000 1.131 222 F HN 0.100 nan 8.300 nan 0.000 0.471 223 R N 5.309 125.669 120.500 -0.234 0.000 2.309 223 R HA 0.247 4.584 4.340 -0.003 0.000 0.331 223 R C -0.398 175.849 176.300 -0.089 0.000 1.116 223 R CA 0.131 56.152 56.100 -0.131 0.000 0.970 223 R CB 0.022 30.224 30.300 -0.163 0.000 1.024 223 R HN 0.684 nan 8.270 nan 0.000 0.472 224 V N 3.974 123.950 119.914 0.105 0.000 2.346 224 V HA 0.004 4.122 4.120 -0.003 0.000 0.244 224 V C 0.412 176.538 176.094 0.054 0.000 1.037 224 V CA 1.777 64.166 62.300 0.148 0.000 1.029 224 V CB -0.908 30.995 31.823 0.134 0.000 0.663 224 V HN 0.978 nan 8.190 nan 0.000 0.454 225 N N -2.593 116.122 118.700 0.026 0.000 3.308 225 N HA 0.085 4.823 4.740 -0.003 0.000 0.276 225 N C 0.551 176.057 175.510 -0.007 0.000 1.533 225 N CA 0.066 53.120 53.050 0.006 0.000 0.878 225 N CB 0.761 39.254 38.487 0.010 0.000 1.566 225 N HN -0.096 nan 8.380 nan 0.000 0.546 226 S N -2.124 113.569 115.700 -0.012 0.000 2.507 226 S HA 0.017 4.485 4.470 -0.003 0.000 0.235 226 S C 1.209 175.802 174.600 -0.011 0.000 0.988 226 S CA 0.731 58.920 58.200 -0.018 0.000 0.944 226 S CB -0.643 62.545 63.200 -0.019 0.000 0.762 226 S HN 0.843 nan 8.310 nan 0.000 0.526 227 A N -0.094 122.724 122.820 -0.003 0.000 2.390 227 A HA 0.454 4.772 4.320 -0.003 0.000 0.232 227 A C 0.429 178.018 177.584 0.008 0.000 1.233 227 A CA -0.446 51.592 52.037 0.001 0.000 0.907 227 A CB 0.271 19.272 19.000 0.001 0.000 0.967 227 A HN 0.538 nan 8.150 nan 0.000 0.512 228 Q N -0.099 119.709 119.800 0.015 0.000 2.281 228 Q HA 0.442 4.780 4.340 -0.003 0.000 0.263 228 Q C -1.417 174.610 176.000 0.046 0.000 0.989 228 Q CA -0.425 55.396 55.803 0.029 0.000 0.852 228 Q CB 2.438 31.195 28.738 0.032 0.000 1.337 228 Q HN 0.422 nan 8.270 nan 0.000 0.418 229 R N 0.944 121.477 120.500 0.056 0.000 2.686 229 R HA 0.695 5.033 4.340 -0.003 0.000 0.286 229 R C -0.980 175.386 176.300 0.109 0.000 0.969 229 R CA -0.614 55.540 56.100 0.089 0.000 0.898 229 R CB 2.329 32.668 30.300 0.064 0.000 1.183 229 R HN 0.408 nan 8.270 nan 0.000 0.456 230 T N 3.398 118.053 114.554 0.167 0.000 2.861 230 T HA 0.375 4.723 4.350 -0.003 0.000 0.287 230 T C -2.661 172.146 174.700 0.178 0.000 1.003 230 T CA -1.718 60.467 62.100 0.142 0.000 0.977 230 T CB 2.212 71.150 68.868 0.117 0.000 0.996 230 T HN 0.252 nan 8.240 nan 0.000 0.448 231 P HA 0.356 nan 4.420 nan 0.000 0.276 231 P C -0.823 176.574 177.300 0.161 0.000 1.230 231 P CA -0.494 62.698 63.100 0.153 0.000 0.776 231 P CB 0.593 32.357 31.700 0.106 0.000 0.888 232 V N 0.486 120.527 119.914 0.211 0.000 2.962 232 V HA 0.600 4.718 4.120 -0.003 0.000 0.313 232 V C -0.563 175.643 176.094 0.187 0.000 1.099 232 V CA -1.345 61.059 62.300 0.173 0.000 0.971 232 V CB 2.034 33.950 31.823 0.156 0.000 1.028 232 V HN 0.261 nan 8.190 nan 0.000 0.430 233 Q N 3.521 123.396 119.800 0.125 0.000 2.296 233 Q HA 0.428 4.766 4.340 -0.003 0.000 0.263 233 Q C -0.540 175.498 176.000 0.063 0.000 1.026 233 Q CA 0.148 56.019 55.803 0.112 0.000 0.912 233 Q CB 0.780 29.558 28.738 0.068 0.000 1.198 233 Q HN 0.787 nan 8.270 nan 0.000 0.407 234 M N 4.106 123.745 119.600 0.065 0.000 2.409 234 M HA 0.432 4.910 4.480 -0.003 0.000 0.329 234 M C -0.455 175.816 176.300 -0.049 0.000 1.180 234 M CA -0.156 55.095 55.300 -0.082 0.000 1.053 234 M CB 1.442 33.782 32.600 -0.434 0.000 1.586 234 M HN 0.718 nan 8.290 nan 0.000 0.461 235 M N 2.132 121.654 119.600 -0.130 0.000 2.383 235 M HA 0.401 4.879 4.480 -0.003 0.000 0.325 235 M C -1.328 174.979 176.300 0.012 0.000 1.092 235 M CA -0.723 54.510 55.300 -0.112 0.000 0.961 235 M CB 2.151 34.472 32.600 -0.465 0.000 1.672 235 M HN 0.529 nan 8.290 nan 0.000 0.438 236 Y N 3.044 123.354 120.300 0.017 0.000 2.446 236 Y HA 0.803 5.352 4.550 -0.002 0.000 0.345 236 Y C -2.039 173.820 175.900 -0.069 0.000 0.984 236 Y CA -1.238 56.755 58.100 -0.178 0.000 1.058 236 Y CB 1.599 39.867 38.460 -0.319 0.000 1.220 236 Y HN 0.696 nan 8.280 nan 0.000 0.455 237 L N 5.939 126.523 121.223 -1.065 0.000 2.513 237 L HA 0.595 4.933 4.340 -0.003 0.000 0.261 237 L C -1.873 174.303 176.870 -1.156 0.000 0.945 237 L CA -0.612 53.619 54.840 -1.015 0.000 0.848 237 L CB 2.126 43.542 42.059 -1.071 0.000 1.334 237 L HN 0.775 nan 8.230 nan 0.000 0.407 238 R N 3.335 123.344 120.500 -0.819 0.000 2.393 238 R HA 0.741 5.079 4.340 -0.003 0.000 0.315 238 R C -1.350 174.755 176.300 -0.326 0.000 0.952 238 R CA -0.310 55.506 56.100 -0.474 0.000 0.842 238 R CB 1.264 31.424 30.300 -0.232 0.000 1.163 238 R HN 0.779 nan 8.270 nan 0.000 0.450 239 E N 2.708 122.740 120.200 -0.280 0.000 2.401 239 E HA 0.171 4.519 4.350 -0.003 0.000 0.280 239 E C -1.681 174.810 176.600 -0.182 0.000 1.039 239 E CA -0.742 55.514 56.400 -0.239 0.000 0.814 239 E CB 1.236 30.746 29.700 -0.316 0.000 1.275 239 E HN 0.373 nan 8.360 nan 0.000 0.448 240 K N 2.460 122.774 120.400 -0.143 0.000 2.363 240 K HA 0.347 4.665 4.320 -0.003 0.000 0.289 240 K C -0.461 176.062 176.600 -0.129 0.000 1.063 240 K CA 0.224 56.445 56.287 -0.110 0.000 0.967 240 K CB -0.012 32.439 32.500 -0.082 0.000 0.987 240 K HN 0.335 nan 8.250 nan 0.000 0.473 241 L N 2.349 123.497 121.223 -0.124 0.000 2.424 241 L HA 0.302 4.640 4.340 -0.003 0.000 0.258 241 L C -0.494 176.318 176.870 -0.097 0.000 0.995 241 L CA -1.298 53.453 54.840 -0.147 0.000 0.821 241 L CB 2.000 43.929 42.059 -0.217 0.000 1.383 241 L HN 0.491 nan 8.230 nan 0.000 0.410 242 N N 2.618 121.264 118.700 -0.090 0.000 2.470 242 N HA 0.509 5.247 4.740 -0.003 0.000 0.268 242 N C -0.994 174.504 175.510 -0.020 0.000 1.136 242 N CA 0.150 53.187 53.050 -0.022 0.000 0.961 242 N CB 1.632 40.125 38.487 0.010 0.000 1.067 242 N HN 0.475 nan 8.380 nan 0.000 0.468 243 I N 0.264 120.862 120.570 0.046 0.000 2.692 243 I HA 0.667 4.835 4.170 -0.003 0.000 0.293 243 I C -0.330 175.884 176.117 0.162 0.000 1.200 243 I CA -0.470 60.867 61.300 0.062 0.000 1.036 243 I CB 1.789 39.807 38.000 0.029 0.000 1.258 243 I HN 0.533 nan 8.210 nan 0.000 0.421 244 G N 4.455 113.353 108.800 0.163 0.000 2.749 244 G HA2 0.508 4.466 3.960 -0.003 0.000 0.300 244 G HA3 0.508 4.466 3.960 -0.003 0.000 0.300 244 G C -2.530 172.349 174.900 -0.034 0.000 1.352 244 G CA -0.476 44.726 45.100 0.171 0.000 0.789 244 G HN 0.524 nan 8.290 nan 0.000 0.509 245 Y N -0.050 119.995 120.300 -0.426 0.000 2.396 245 Y HA 0.614 5.161 4.550 -0.005 0.000 0.332 245 Y C -0.619 174.849 175.900 -0.720 0.000 1.034 245 Y CA -1.018 56.838 58.100 -0.408 0.000 1.057 245 Y CB 1.675 40.052 38.460 -0.140 0.000 1.220 245 Y HN 0.426 nan 8.280 nan 0.000 0.440 246 I N 6.031 125.954 120.570 -1.079 0.000 2.282 246 I HA 0.182 4.350 4.170 -0.003 0.000 0.290 246 I C 0.730 176.519 176.117 -0.547 0.000 1.090 246 I CA -0.197 60.594 61.300 -0.849 0.000 1.231 246 I CB 1.379 38.914 38.000 -0.775 0.000 1.434 246 I HN 0.704 nan 8.210 nan 0.000 0.487 247 E N 3.390 123.501 120.200 -0.147 0.000 2.110 247 E HA -0.222 4.126 4.350 -0.003 0.000 0.193 247 E C 1.339 177.930 176.600 -0.015 0.000 0.988 247 E CA 1.631 58.056 56.400 0.042 0.000 0.804 247 E CB 0.157 29.976 29.700 0.197 0.000 0.745 247 E HN 0.516 nan 8.360 nan 0.000 0.458 248 D N -0.593 119.801 120.400 -0.010 0.000 2.265 248 D HA -0.112 4.526 4.640 -0.003 0.000 0.208 248 D C 1.172 177.452 176.300 -0.032 0.000 0.977 248 D CA 0.838 54.840 54.000 0.004 0.000 0.871 248 D CB 0.125 40.943 40.800 0.031 0.000 0.925 248 D HN 0.293 nan 8.370 nan 0.000 0.485 249 L N -0.163 120.995 121.223 -0.107 0.000 2.766 249 L HA 0.139 4.477 4.340 -0.003 0.000 0.242 249 L C 0.123 176.904 176.870 -0.149 0.000 1.136 249 L CA -0.239 54.536 54.840 -0.109 0.000 0.933 249 L CB 0.305 42.286 42.059 -0.129 0.000 1.241 249 L HN -0.224 nan 8.230 nan 0.000 0.522 250 K N 0.885 121.166 120.400 -0.199 0.000 3.311 250 K HA -0.191 4.127 4.320 -0.003 0.000 0.270 250 K C -0.115 176.321 176.600 -0.274 0.000 0.927 250 K CA 0.834 57.018 56.287 -0.172 0.000 0.706 250 K CB -1.606 30.910 32.500 0.027 0.000 1.418 250 K HN 0.378 nan 8.250 nan 0.000 0.459 251 A N 0.904 123.329 122.820 -0.658 0.000 2.455 251 A HA 0.479 4.797 4.320 -0.003 0.000 0.300 251 A C -0.221 177.064 177.584 -0.498 0.000 1.040 251 A CA -0.799 51.010 52.037 -0.380 0.000 0.697 251 A CB 1.138 20.019 19.000 -0.199 0.000 1.265 251 A HN 0.253 nan 8.150 nan 0.000 0.407 252 Q N 0.623 120.392 119.800 -0.052 0.000 2.373 252 Q HA 0.466 4.804 4.340 -0.003 0.000 0.255 252 Q C -0.673 175.409 176.000 0.137 0.000 0.980 252 Q CA 0.300 56.183 55.803 0.135 0.000 0.882 252 Q CB 1.708 30.630 28.738 0.307 0.000 1.249 252 Q HN 0.683 nan 8.270 nan 0.000 0.438 253 I N 2.728 123.344 120.570 0.076 0.000 2.498 253 I HA 0.423 4.591 4.170 -0.003 0.000 0.290 253 I C -1.864 174.275 176.117 0.037 0.000 1.032 253 I CA -1.079 60.273 61.300 0.086 0.000 1.073 253 I CB 1.289 39.291 38.000 0.003 0.000 1.251 253 I HN 0.497 nan 8.210 nan 0.000 0.426 254 L N 7.407 128.543 121.223 -0.145 0.000 2.386 254 L HA 0.526 4.864 4.340 -0.003 0.000 0.271 254 L C -0.890 175.787 176.870 -0.321 0.000 0.993 254 L CA -0.095 54.498 54.840 -0.413 0.000 0.819 254 L CB 1.851 43.202 42.059 -1.181 0.000 1.294 254 L HN 0.657 nan 8.230 nan 0.000 0.414 255 E N 4.918 124.905 120.200 -0.356 0.000 2.133 255 E HA 0.422 4.770 4.350 -0.003 0.000 0.274 255 E C -1.635 174.679 176.600 -0.476 0.000 0.930 255 E CA -0.549 55.492 56.400 -0.599 0.000 0.770 255 E CB 0.981 30.293 29.700 -0.646 0.000 1.104 255 E HN 0.678 nan 8.360 nan 0.000 0.403 256 L N 7.687 128.637 121.223 -0.455 0.000 2.295 256 L HA 0.422 4.760 4.340 -0.003 0.000 0.281 256 L C -2.156 174.572 176.870 -0.237 0.000 1.018 256 L CA -2.106 52.501 54.840 -0.388 0.000 0.841 256 L CB 1.294 43.031 42.059 -0.537 0.000 1.218 256 L HN 0.400 nan 8.230 nan 0.000 0.424 257 P HA 0.141 nan 4.420 nan 0.000 0.280 257 P C -0.993 176.307 177.300 0.000 0.000 1.244 257 P CA -0.188 62.865 63.100 -0.079 0.000 0.784 257 P CB 0.674 32.343 31.700 -0.053 0.000 0.913 258 Y N 0.893 121.316 120.300 0.205 0.000 2.281 258 Y HA 0.337 4.885 4.550 -0.003 0.000 0.337 258 Y C 1.524 177.516 175.900 0.153 0.000 1.304 258 Y CA -0.582 57.616 58.100 0.164 0.000 1.465 258 Y CB 0.199 38.730 38.460 0.119 0.000 1.350 258 Y HN 0.400 nan 8.280 nan 0.000 0.575 259 A N 1.332 124.338 122.820 0.309 0.000 2.520 259 A HA 0.455 4.772 4.320 -0.003 0.000 0.245 259 A C 0.813 178.589 177.584 0.320 0.000 1.072 259 A CA 0.550 52.720 52.037 0.222 0.000 0.761 259 A CB -1.199 17.895 19.000 0.156 0.000 1.004 259 A HN 1.348 nan 8.150 nan 0.000 0.499 260 G N 1.847 110.785 108.800 0.230 0.000 2.698 260 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.225 260 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.225 260 G C -0.397 174.681 174.900 0.297 0.000 1.345 260 G CA -0.041 45.231 45.100 0.287 0.000 0.871 260 G HN 0.759 nan 8.290 nan 0.000 0.540 261 D N 0.379 120.958 120.400 0.298 0.000 2.889 261 D HA 0.394 5.032 4.640 -0.003 0.000 0.243 261 D C 0.273 176.583 176.300 0.016 0.000 1.270 261 D CA 0.327 54.393 54.000 0.110 0.000 0.838 261 D CB 0.670 41.479 40.800 0.015 0.000 1.040 261 D HN 0.407 nan 8.370 nan 0.000 0.480 262 V N 0.144 120.108 119.914 0.082 0.000 2.656 262 V HA 0.476 4.594 4.120 -0.003 0.000 0.307 262 V C 0.147 176.388 176.094 0.246 0.000 1.051 262 V CA -0.538 61.759 62.300 -0.006 0.000 0.893 262 V CB 2.336 33.940 31.823 -0.364 0.000 0.999 262 V HN -0.012 nan 8.190 nan 0.000 0.426 263 S N 3.884 119.714 115.700 0.216 0.000 2.599 263 S HA 0.664 5.132 4.470 -0.003 0.000 0.287 263 S C -0.685 174.050 174.600 0.225 0.000 1.105 263 S CA -0.612 57.667 58.200 0.131 0.000 0.899 263 S CB 1.976 65.072 63.200 -0.173 0.000 1.100 263 S HN 0.780 nan 8.310 nan 0.000 0.482 264 M N 2.752 122.437 119.600 0.140 0.000 2.180 264 M HA 0.537 5.015 4.480 -0.003 0.000 0.350 264 M C -1.986 174.300 176.300 -0.023 0.000 1.125 264 M CA -0.411 55.044 55.300 0.258 0.000 1.031 264 M CB 0.227 33.092 32.600 0.442 0.000 1.623 264 M HN 0.561 nan 8.290 nan 0.000 0.451 265 F N 5.175 125.221 119.950 0.161 0.000 2.436 265 F HA 0.523 5.046 4.527 -0.007 0.000 0.340 265 F C -0.897 174.971 175.800 0.113 0.000 1.113 265 F CA -0.565 57.484 58.000 0.082 0.000 1.022 265 F CB 1.310 40.356 39.000 0.077 0.000 1.128 265 F HN 0.377 nan 8.300 nan 0.000 0.466 266 L N 4.551 125.888 121.223 0.191 0.000 2.346 266 L HA 0.581 4.919 4.340 -0.003 0.000 0.276 266 L C -0.870 176.163 176.870 0.272 0.000 1.006 266 L CA -0.369 54.604 54.840 0.221 0.000 0.817 266 L CB 1.682 43.768 42.059 0.045 0.000 1.272 266 L HN 0.422 nan 8.230 nan 0.000 0.421 267 L N 4.521 125.923 121.223 0.298 0.000 2.343 267 L HA 0.579 4.917 4.340 -0.003 0.000 0.278 267 L C -1.073 175.932 176.870 0.225 0.000 0.996 267 L CA -0.506 54.460 54.840 0.210 0.000 0.831 267 L CB 1.830 43.953 42.059 0.108 0.000 1.232 267 L HN 0.376 nan 8.230 nan 0.000 0.413 268 L N 6.440 127.748 121.223 0.142 0.000 2.345 268 L HA 0.637 4.975 4.340 -0.003 0.000 0.274 268 L C -2.459 174.416 176.870 0.009 0.000 0.999 268 L CA -1.677 53.154 54.840 -0.016 0.000 0.849 268 L CB 1.464 43.273 42.059 -0.416 0.000 1.220 268 L HN 0.208 nan 8.230 nan 0.000 0.422 269 P HA 0.154 nan 4.420 nan 0.000 0.268 269 P C -1.343 176.076 177.300 0.198 0.000 1.208 269 P CA 0.069 63.239 63.100 0.116 0.000 0.777 269 P CB 0.499 32.282 31.700 0.139 0.000 0.875 274 D N -1.147 119.251 120.400 -0.003 0.000 2.566 274 D HA 0.486 5.124 4.640 -0.003 0.000 0.254 274 D C 0.510 176.804 176.300 -0.011 0.000 1.090 274 D CA 0.156 54.154 54.000 -0.003 0.000 1.034 274 D CB 1.528 42.331 40.800 0.006 0.000 1.434 274 D HN 0.974 nan 8.370 nan 0.000 0.509 275 V N -1.966 117.942 119.914 -0.009 0.000 3.623 275 V HA 0.133 4.251 4.120 -0.003 0.000 0.271 275 V C 0.804 176.894 176.094 -0.007 0.000 1.248 275 V CA 1.265 63.557 62.300 -0.012 0.000 1.156 275 V CB -0.578 31.238 31.823 -0.011 0.000 0.870 275 V HN 0.530 nan 8.190 nan 0.000 0.453 276 S N 1.775 117.475 115.700 -0.001 0.000 4.041 276 S HA 0.119 4.587 4.470 -0.003 0.000 0.194 276 S C 1.810 176.417 174.600 0.012 0.000 0.942 276 S CA 0.848 59.051 58.200 0.005 0.000 1.642 276 S CB 0.621 63.824 63.200 0.006 0.000 0.665 276 S HN 0.746 nan 8.310 nan 0.000 0.698 277 T N -1.913 112.655 114.554 0.023 0.000 3.067 277 T HA 0.334 4.682 4.350 -0.003 0.000 0.261 277 T C 1.509 176.244 174.700 0.058 0.000 1.110 277 T CA 1.228 63.352 62.100 0.040 0.000 1.113 277 T CB -0.382 68.516 68.868 0.049 0.000 0.917 277 T HN 1.592 nan 8.240 nan 0.000 0.499 278 G N 1.132 109.960 108.800 0.047 0.000 2.176 278 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.253 278 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.253 278 G C 0.620 175.568 174.900 0.079 0.000 0.979 278 G CA 0.300 45.433 45.100 0.055 0.000 0.641 278 G HN 0.558 nan 8.290 nan 0.000 0.530 279 L N 0.323 121.596 121.223 0.084 0.000 2.592 279 L HA 0.259 4.597 4.340 -0.003 0.000 0.227 279 L C 2.365 179.288 176.870 0.089 0.000 1.127 279 L CA 0.501 55.401 54.840 0.102 0.000 0.884 279 L CB -0.127 42.010 42.059 0.129 0.000 1.065 279 L HN 0.327 nan 8.230 nan 0.000 0.457 280 E N 0.455 120.691 120.200 0.060 0.000 2.058 280 E HA -0.274 4.074 4.350 -0.003 0.000 0.194 280 E C 2.065 178.693 176.600 0.047 0.000 0.997 280 E CA 1.276 57.703 56.400 0.045 0.000 0.801 280 E CB -0.070 29.645 29.700 0.025 0.000 0.746 280 E HN 0.296 nan 8.360 nan 0.000 0.450 281 L N 0.957 122.205 121.223 0.042 0.000 2.017 281 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 281 L C 2.273 179.169 176.870 0.044 0.000 1.073 281 L CA 1.249 56.110 54.840 0.035 0.000 0.745 281 L CB -0.448 41.627 42.059 0.027 0.000 0.894 281 L HN 0.139 nan 8.230 nan 0.000 0.432 282 L N -0.193 121.063 121.223 0.055 0.000 1.989 282 L HA -0.233 4.105 4.340 -0.003 0.000 0.211 282 L C 2.377 179.310 176.870 0.105 0.000 1.071 282 L CA 1.976 56.854 54.840 0.063 0.000 0.749 282 L CB -0.903 41.199 42.059 0.072 0.000 0.890 282 L HN 0.418 nan 8.230 nan 0.000 0.431 283 E N -0.738 119.552 120.200 0.150 0.000 2.110 283 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 283 E C 2.123 178.811 176.600 0.147 0.000 0.988 283 E CA 1.431 57.970 56.400 0.231 0.000 0.804 283 E CB -0.147 29.713 29.700 0.266 0.000 0.745 283 E HN 0.746 nan 8.360 nan 0.000 0.458 284 S N 0.487 116.235 115.700 0.080 0.000 2.446 284 S HA -0.013 4.455 4.470 -0.003 0.000 0.225 284 S C 1.653 176.278 174.600 0.041 0.000 1.016 284 S CA 0.461 58.686 58.200 0.042 0.000 0.943 284 S CB 0.152 63.362 63.200 0.017 0.000 0.786 284 S HN 0.107 nan 8.310 nan 0.000 0.508 285 E N 0.692 120.920 120.200 0.046 0.000 2.415 285 E HA 0.320 4.668 4.350 -0.003 0.000 0.197 285 E C 0.609 177.235 176.600 0.044 0.000 1.007 285 E CA -0.294 56.129 56.400 0.037 0.000 0.890 285 E CB 0.110 29.826 29.700 0.027 0.000 0.891 285 E HN 0.568 nan 8.360 nan 0.000 0.496 286 I N 2.901 123.506 120.570 0.057 0.000 2.775 286 I HA -0.084 4.084 4.170 -0.003 0.000 0.290 286 I C 0.235 176.386 176.117 0.057 0.000 1.203 286 I CA 0.785 62.119 61.300 0.057 0.000 1.433 286 I CB 0.436 38.482 38.000 0.076 0.000 1.354 286 I HN 0.007 nan 8.210 nan 0.000 0.579 287 T N 3.129 117.716 114.554 0.055 0.000 2.841 287 T HA 0.195 4.542 4.350 -0.003 0.000 0.296 287 T C 0.446 175.195 174.700 0.082 0.000 1.166 287 T CA -0.591 61.555 62.100 0.076 0.000 1.007 287 T CB 0.887 69.805 68.868 0.083 0.000 1.253 287 T HN 0.605 nan 8.240 nan 0.000 0.511 288 Y N 1.162 121.470 120.300 0.013 0.000 2.097 288 Y HA -0.148 4.401 4.550 -0.002 0.000 0.282 288 Y C 1.924 177.838 175.900 0.024 0.000 1.152 288 Y CA 2.390 60.498 58.100 0.012 0.000 1.136 288 Y CB -0.568 37.897 38.460 0.007 0.000 0.975 288 Y HN 0.726 nan 8.280 nan 0.000 0.498 289 D N 0.185 120.622 120.400 0.060 0.000 2.092 289 D HA -0.186 4.452 4.640 -0.003 0.000 0.193 289 D C 2.075 178.340 176.300 -0.057 0.000 0.994 289 D CA 1.880 55.875 54.000 -0.008 0.000 0.828 289 D CB -0.259 40.597 40.800 0.092 0.000 0.963 289 D HN 0.407 nan 8.370 nan 0.000 0.450 290 K N -0.229 120.178 120.400 0.011 0.000 2.057 290 K HA -0.130 4.188 4.320 -0.003 0.000 0.207 290 K C 2.016 178.677 176.600 0.102 0.000 1.049 290 K CA 0.572 56.902 56.287 0.072 0.000 0.931 290 K CB -0.131 32.408 32.500 0.066 0.000 0.714 290 K HN 0.065 nan 8.250 nan 0.000 0.440 291 L N 1.372 122.587 121.223 -0.013 0.000 2.068 291 L HA -0.059 4.279 4.340 -0.003 0.000 0.204 291 L C 1.859 178.662 176.870 -0.111 0.000 1.076 291 L CA 1.685 56.507 54.840 -0.030 0.000 0.753 291 L CB -0.662 41.357 42.059 -0.067 0.000 0.910 291 L HN 0.072 nan 8.230 nan 0.000 0.439 292 N N 0.086 118.589 118.700 -0.329 0.000 2.149 292 N HA -0.291 4.447 4.740 -0.003 0.000 0.188 292 N C 1.945 177.311 175.510 -0.240 0.000 1.019 292 N CA 1.736 54.543 53.050 -0.406 0.000 0.857 292 N CB -0.238 37.753 38.487 -0.826 0.000 0.997 292 N HN 0.452 nan 8.380 nan 0.000 0.426 293 K N -0.902 119.379 120.400 -0.198 0.000 2.074 293 K HA -0.176 4.142 4.320 -0.003 0.000 0.209 293 K C 1.292 177.665 176.600 -0.377 0.000 1.048 293 K CA 1.623 57.755 56.287 -0.258 0.000 0.926 293 K CB -0.340 32.021 32.500 -0.231 0.000 0.713 293 K HN 0.331 nan 8.250 nan 0.000 0.444 294 W N 0.518 121.753 121.300 -0.109 0.000 2.737 294 W HA 0.039 4.699 4.660 0.000 0.000 0.262 294 W C 2.267 178.728 176.519 -0.097 0.000 1.282 294 W CA 1.064 58.367 57.345 -0.069 0.000 1.386 294 W CB 0.088 29.521 29.460 -0.046 0.000 1.099 294 W HN 0.260 nan 8.180 nan 0.000 0.621 295 T N -5.035 109.472 114.554 -0.078 0.000 3.051 295 T HA 0.124 4.472 4.350 -0.003 0.000 0.255 295 T C 1.447 176.068 174.700 -0.131 0.000 1.085 295 T CA 1.140 63.015 62.100 -0.375 0.000 1.109 295 T CB -0.077 68.301 68.868 -0.816 0.000 0.921 295 T HN -0.099 nan 8.240 nan 0.000 0.488 296 S N -0.105 115.535 115.700 -0.100 0.000 2.653 296 S HA 0.314 4.782 4.470 -0.003 0.000 0.259 296 S C 0.720 175.291 174.600 -0.047 0.000 1.076 296 S CA -0.546 57.621 58.200 -0.054 0.000 1.051 296 S CB 0.761 63.915 63.200 -0.076 0.000 0.994 296 S HN 0.422 nan 8.310 nan 0.000 0.552 297 K N 1.521 121.866 120.400 -0.091 0.000 2.836 297 K HA 0.310 4.628 4.320 -0.003 0.000 0.300 297 K C -0.293 176.252 176.600 -0.093 0.000 1.004 297 K CA -0.510 55.715 56.287 -0.104 0.000 1.140 297 K CB 0.240 32.645 32.500 -0.159 0.000 1.458 297 K HN -0.106 nan 8.250 nan 0.000 0.550 298 D N 0.191 120.513 120.400 -0.130 0.000 2.720 298 D HA 0.077 4.715 4.640 -0.003 0.000 0.285 298 D C 0.356 176.561 176.300 -0.158 0.000 1.359 298 D CA 0.101 54.045 54.000 -0.093 0.000 0.818 298 D CB 0.519 41.283 40.800 -0.061 0.000 1.108 298 D HN 0.228 nan 8.370 nan 0.000 0.474 299 K N -0.162 120.038 120.400 -0.333 0.000 2.211 299 K HA 0.048 4.366 4.320 -0.003 0.000 0.203 299 K C 1.006 177.481 176.600 -0.208 0.000 1.050 299 K CA 0.391 56.323 56.287 -0.591 0.000 0.945 299 K CB 0.113 31.629 32.500 -1.640 0.000 0.732 299 K HN 0.334 nan 8.250 nan 0.000 0.451 300 M N 0.327 119.967 119.600 0.067 0.000 2.233 300 M HA 0.119 4.597 4.480 -0.003 0.000 0.350 300 M C -0.118 176.254 176.300 0.121 0.000 1.176 300 M CA -0.198 55.251 55.300 0.249 0.000 1.150 300 M CB 1.374 34.146 32.600 0.287 0.000 1.530 300 M HN -0.063 nan 8.290 nan 0.000 0.459 301 A N 2.728 125.623 122.820 0.126 0.000 2.355 301 A HA 0.456 4.774 4.320 -0.003 0.000 0.324 301 A C -0.663 176.952 177.584 0.052 0.000 1.117 301 A CA -0.733 51.346 52.037 0.070 0.000 0.785 301 A CB 0.877 19.917 19.000 0.068 0.000 1.254 301 A HN 0.795 nan 8.150 nan 0.000 0.453 302 E N 0.877 121.091 120.200 0.023 0.000 2.360 302 E HA 0.313 4.661 4.350 -0.003 0.000 0.269 302 E C -1.108 175.492 176.600 -0.000 0.000 1.022 302 E CA -0.043 56.357 56.400 -0.000 0.000 0.887 302 E CB 0.600 30.292 29.700 -0.013 0.000 0.990 302 E HN 0.610 nan 8.360 nan 0.000 0.426 303 D N 2.387 122.779 120.400 -0.013 0.000 2.596 303 D HA 0.135 4.773 4.640 -0.003 0.000 0.262 303 D C -1.503 174.778 176.300 -0.032 0.000 1.210 303 D CA -0.623 53.371 54.000 -0.010 0.000 0.873 303 D CB 1.630 42.438 40.800 0.012 0.000 1.408 303 D HN 0.361 nan 8.370 nan 0.000 0.441 304 E N 0.565 120.749 120.200 -0.026 0.000 2.217 304 E HA 0.440 4.788 4.350 -0.003 0.000 0.279 304 E C -1.059 175.520 176.600 -0.034 0.000 1.068 304 E CA -0.141 56.233 56.400 -0.042 0.000 0.882 304 E CB 0.629 30.311 29.700 -0.029 0.000 1.039 304 E HN 0.137 nan 8.360 nan 0.000 0.418 305 V N 4.866 124.736 119.914 -0.075 0.000 2.540 305 V HA 0.290 4.408 4.120 -0.003 0.000 0.302 305 V C -0.288 175.746 176.094 -0.100 0.000 1.035 305 V CA -0.886 61.379 62.300 -0.057 0.000 0.873 305 V CB 1.845 33.620 31.823 -0.080 0.000 0.992 305 V HN 0.667 nan 8.190 nan 0.000 0.428 306 E N 2.991 123.188 120.200 -0.004 0.000 2.167 306 E HA 0.521 4.869 4.350 -0.003 0.000 0.284 306 E C -1.196 175.400 176.600 -0.005 0.000 1.016 306 E CA -0.409 55.968 56.400 -0.039 0.000 0.817 306 E CB 2.050 31.902 29.700 0.253 0.000 1.080 306 E HN 0.436 nan 8.360 nan 0.000 0.397 307 V N 4.330 124.093 119.914 -0.253 0.000 2.448 307 V HA 0.279 4.397 4.120 -0.003 0.000 0.295 307 V C -1.143 174.853 176.094 -0.163 0.000 1.025 307 V CA -0.811 61.438 62.300 -0.085 0.000 0.859 307 V CB 0.576 32.301 31.823 -0.164 0.000 0.988 307 V HN 0.587 nan 8.190 nan 0.000 0.431 308 Y N 5.622 125.978 120.300 0.092 0.000 2.326 308 Y HA 0.735 5.283 4.550 -0.003 0.000 0.331 308 Y C 0.103 175.950 175.900 -0.088 0.000 0.962 308 Y CA -0.742 57.354 58.100 -0.006 0.000 1.167 308 Y CB 1.713 40.117 38.460 -0.093 0.000 1.148 308 Y HN 0.667 nan 8.280 nan 0.000 0.463 309 I N 1.821 122.336 120.570 -0.093 0.000 2.785 309 I HA 0.801 4.969 4.170 -0.003 0.000 0.302 309 I C -2.949 173.054 176.117 -0.191 0.000 1.069 309 I CA -3.014 58.174 61.300 -0.187 0.000 1.045 309 I CB 2.568 40.360 38.000 -0.346 0.000 1.236 309 I HN 0.165 nan 8.210 nan 0.000 0.429 310 P HA 0.072 nan 4.420 nan 0.000 0.274 310 P C -1.336 175.914 177.300 -0.084 0.000 1.231 310 P CA -0.145 62.905 63.100 -0.084 0.000 0.790 310 P CB 0.678 32.286 31.700 -0.154 0.000 0.951 311 Q N 2.444 122.188 119.800 -0.094 0.000 2.288 311 Q HA 0.444 4.781 4.340 -0.003 0.000 0.258 311 Q C -1.188 174.792 176.000 -0.033 0.000 0.957 311 Q CA -0.276 55.455 55.803 -0.119 0.000 0.919 311 Q CB -0.098 28.587 28.738 -0.088 0.000 1.185 311 Q HN 0.464 nan 8.270 nan 0.000 0.408 312 F N 0.695 120.468 119.950 -0.296 0.000 2.713 312 F HA 0.667 5.191 4.527 -0.004 0.000 0.311 312 F C -1.906 173.781 175.800 -0.189 0.000 1.141 312 F CA -1.218 56.613 58.000 -0.281 0.000 0.939 312 F CB 1.533 40.162 39.000 -0.619 0.000 1.325 312 F HN 0.388 nan 8.300 nan 0.000 0.453 313 K N 2.599 123.056 120.400 0.096 0.000 2.513 313 K HA 0.742 5.060 4.320 -0.003 0.000 0.251 313 K C -2.216 174.477 176.600 0.156 0.000 0.939 313 K CA -0.587 55.699 56.287 -0.001 0.000 0.793 313 K CB 2.048 34.531 32.500 -0.028 0.000 1.241 313 K HN 0.859 nan 8.250 nan 0.000 0.431 314 L N 2.284 123.567 121.223 0.100 0.000 2.354 314 L HA 0.587 4.925 4.340 -0.003 0.000 0.264 314 L C -0.792 176.138 176.870 0.100 0.000 1.008 314 L CA -0.846 54.090 54.840 0.159 0.000 0.819 314 L CB 2.166 44.376 42.059 0.251 0.000 1.339 314 L HN 0.677 nan 8.230 nan 0.000 0.420 315 E N 2.164 122.453 120.200 0.150 0.000 2.274 315 E HA 0.348 4.696 4.350 -0.003 0.000 0.269 315 E C -1.714 174.993 176.600 0.178 0.000 0.891 315 E CA -0.496 55.991 56.400 0.145 0.000 0.784 315 E CB 1.888 31.665 29.700 0.128 0.000 1.225 315 E HN 0.490 nan 8.360 nan 0.000 0.412 316 E N 2.592 122.870 120.200 0.131 0.000 2.293 316 E HA 0.385 4.733 4.350 -0.003 0.000 0.270 316 E C -1.330 175.149 176.600 -0.203 0.000 0.879 316 E CA -0.801 55.621 56.400 0.037 0.000 0.756 316 E CB 1.658 31.410 29.700 0.087 0.000 1.208 316 E HN 0.487 nan 8.360 nan 0.000 0.428 317 H N 0.852 119.701 119.070 -0.369 0.000 2.538 317 H HA 0.530 5.084 4.556 -0.003 0.000 0.353 317 H C -0.924 174.133 175.328 -0.452 0.000 1.109 317 H CA -0.379 55.529 56.048 -0.234 0.000 1.192 317 H CB 0.930 30.667 29.762 -0.042 0.000 1.555 317 H HN 0.379 nan 8.280 nan 0.000 0.518 318 Y N -0.088 120.401 120.300 0.314 0.000 2.545 318 Y HA 0.424 4.972 4.550 -0.003 0.000 0.348 318 Y C -0.155 175.833 175.900 0.147 0.000 1.002 318 Y CA -0.997 57.225 58.100 0.204 0.000 1.039 318 Y CB 2.156 40.712 38.460 0.160 0.000 1.271 318 Y HN 0.507 nan 8.280 nan 0.000 0.467 319 E N 2.478 122.788 120.200 0.184 0.000 2.186 319 E HA 0.310 4.658 4.350 -0.003 0.000 0.255 319 E C -0.395 176.154 176.600 -0.085 0.000 0.881 319 E CA -0.158 56.202 56.400 -0.067 0.000 0.752 319 E CB 1.285 30.919 29.700 -0.110 0.000 1.176 319 E HN 0.637 nan 8.360 nan 0.000 0.421 320 L N 2.401 123.554 121.223 -0.117 0.000 2.591 320 L HA 0.130 4.468 4.340 -0.003 0.000 0.228 320 L C 2.364 179.092 176.870 -0.237 0.000 1.133 320 L CA 0.168 54.940 54.840 -0.113 0.000 0.880 320 L CB -0.223 41.813 42.059 -0.039 0.000 1.033 320 L HN 0.473 nan 8.230 nan 0.000 0.450 321 R N 1.103 121.370 120.500 -0.388 0.000 2.094 321 R HA -0.232 4.106 4.340 -0.003 0.000 0.239 321 R C 2.540 178.452 176.300 -0.646 0.000 1.137 321 R CA 2.292 57.861 56.100 -0.885 0.000 0.943 321 R CB -0.225 29.603 30.300 -0.787 0.000 0.850 321 R HN 0.442 nan 8.270 nan 0.000 0.433 322 S N 0.713 116.202 115.700 -0.351 0.000 2.365 322 S HA -0.172 4.296 4.470 -0.003 0.000 0.225 322 S C 2.064 176.557 174.600 -0.177 0.000 1.039 322 S CA 1.428 59.497 58.200 -0.219 0.000 1.033 322 S CB -0.481 62.641 63.200 -0.130 0.000 0.887 322 S HN 0.287 nan 8.310 nan 0.000 0.447 323 I N 2.245 122.716 120.570 -0.165 0.000 2.163 323 I HA -0.045 4.123 4.170 -0.003 0.000 0.240 323 I C 2.584 178.609 176.117 -0.153 0.000 1.081 323 I CA 0.969 62.192 61.300 -0.127 0.000 1.353 323 I CB -1.581 36.338 38.000 -0.136 0.000 1.054 323 I HN 0.306 nan 8.210 nan 0.000 0.407 324 L N 0.056 121.191 121.223 -0.146 0.000 2.046 324 L HA -0.202 4.135 4.340 -0.003 0.000 0.208 324 L C 2.838 179.694 176.870 -0.024 0.000 1.077 324 L CA 1.309 56.125 54.840 -0.041 0.000 0.747 324 L CB -0.550 41.592 42.059 0.139 0.000 0.896 324 L HN 0.179 nan 8.230 nan 0.000 0.432 325 R N -0.114 120.319 120.500 -0.110 0.000 2.083 325 R HA -0.187 4.151 4.340 -0.003 0.000 0.237 325 R C 2.646 178.922 176.300 -0.040 0.000 1.137 325 R CA 1.883 57.956 56.100 -0.045 0.000 0.951 325 R CB -0.554 29.679 30.300 -0.112 0.000 0.851 325 R HN 0.485 nan 8.270 nan 0.000 0.434 326 S N 0.614 116.278 115.700 -0.061 0.000 2.400 326 S HA -0.175 4.293 4.470 -0.003 0.000 0.232 326 S C 1.976 176.541 174.600 -0.059 0.000 1.025 326 S CA 1.295 59.491 58.200 -0.008 0.000 0.993 326 S CB -0.230 63.008 63.200 0.062 0.000 0.808 326 S HN 0.247 nan 8.310 nan 0.000 0.478 327 M N 0.663 120.107 119.600 -0.259 0.000 2.460 327 M HA 0.176 4.654 4.480 -0.003 0.000 0.263 327 M C 1.805 178.024 176.300 -0.135 0.000 1.071 327 M CA 1.058 56.133 55.300 -0.376 0.000 1.096 327 M CB -0.227 32.112 32.600 -0.434 0.000 1.408 327 M HN 0.694 nan 8.290 nan 0.000 0.463 328 G N 0.278 109.042 108.800 -0.060 0.000 2.273 328 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.162 328 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.162 328 G C 0.176 175.081 174.900 0.008 0.000 1.006 328 G CA -0.430 44.658 45.100 -0.020 0.000 0.704 328 G HN 0.394 nan 8.290 nan 0.000 0.487 329 M N 1.983 121.610 119.600 0.044 0.000 3.117 329 M HA 0.444 4.922 4.480 -0.003 0.000 0.292 329 M C 1.050 177.474 176.300 0.207 0.000 1.357 329 M CA -0.053 55.309 55.300 0.104 0.000 1.463 329 M CB -0.097 32.592 32.600 0.148 0.000 1.105 329 M HN 0.319 nan 8.290 nan 0.000 0.553 330 E N 0.350 120.627 120.200 0.128 0.000 2.079 330 E HA -0.088 4.260 4.350 -0.003 0.000 0.191 330 E C 0.780 177.469 176.600 0.148 0.000 0.961 330 E CA 0.673 57.161 56.400 0.147 0.000 0.823 330 E CB 0.257 29.999 29.700 0.070 0.000 0.789 330 E HN 0.644 nan 8.360 nan 0.000 0.459 331 D N 1.445 121.885 120.400 0.066 0.000 2.149 331 D HA -0.134 4.504 4.640 -0.003 0.000 0.198 331 D C 1.886 178.209 176.300 0.038 0.000 0.990 331 D CA 1.258 55.275 54.000 0.028 0.000 0.839 331 D CB -0.318 40.464 40.800 -0.030 0.000 0.948 331 D HN 0.164 nan 8.370 nan 0.000 0.460 332 A N 0.095 122.917 122.820 0.004 0.000 1.917 332 A HA -0.185 4.133 4.320 -0.003 0.000 0.219 332 A C 1.777 179.374 177.584 0.021 0.000 1.182 332 A CA 1.162 53.190 52.037 -0.015 0.000 0.633 332 A CB -0.942 17.943 19.000 -0.192 0.000 0.819 332 A HN 0.271 nan 8.150 nan 0.000 0.448 333 F N -0.475 119.591 119.950 0.193 0.000 2.765 333 F HA 0.165 4.690 4.527 -0.004 0.000 0.302 333 F C 0.877 176.790 175.800 0.188 0.000 1.111 333 F CA -0.163 57.963 58.000 0.209 0.000 1.359 333 F CB 0.160 39.227 39.000 0.112 0.000 1.097 333 F HN 0.122 nan 8.300 nan 0.000 0.577 334 N N 1.661 120.505 118.700 0.240 0.000 2.462 334 N HA 0.028 4.766 4.740 -0.003 0.000 0.242 334 N C 1.101 176.555 175.510 -0.094 0.000 1.010 334 N CA 0.082 53.170 53.050 0.064 0.000 0.939 334 N CB 0.904 39.419 38.487 0.046 0.000 1.127 334 N HN 0.157 nan 8.380 nan 0.000 0.509 335 K N 2.527 122.691 120.400 -0.395 0.000 2.113 335 K HA -0.127 4.191 4.320 -0.003 0.000 0.208 335 K C 1.382 177.742 176.600 -0.401 0.000 1.047 335 K CA 1.933 57.670 56.287 -0.916 0.000 0.928 335 K CB -0.114 31.713 32.500 -1.122 0.000 0.716 335 K HN 0.605 nan 8.250 nan 0.000 0.446 336 G N -0.427 108.244 108.800 -0.215 0.000 2.662 336 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.212 336 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.212 336 G C 1.224 176.087 174.900 -0.063 0.000 1.141 336 G CA -0.155 44.876 45.100 -0.116 0.000 0.797 336 G HN 0.207 nan 8.290 nan 0.000 0.531 337 R N 0.028 120.498 120.500 -0.049 0.000 2.308 337 R HA 0.368 4.706 4.340 -0.003 0.000 0.202 337 R C 1.102 177.386 176.300 -0.026 0.000 0.898 337 R CA 0.165 56.247 56.100 -0.030 0.000 1.046 337 R CB 0.442 30.728 30.300 -0.023 0.000 1.026 337 R HN 0.244 nan 8.270 nan 0.000 0.512 338 A N 2.166 124.993 122.820 0.010 0.000 2.498 338 A HA 0.053 4.371 4.320 -0.003 0.000 0.239 338 A C -0.127 177.428 177.584 -0.047 0.000 1.068 338 A CA 0.046 52.092 52.037 0.015 0.000 0.766 338 A CB 0.123 19.273 19.000 0.249 0.000 1.003 338 A HN 0.142 nan 8.150 nan 0.000 0.497 339 N N 1.690 120.241 118.700 -0.248 0.000 2.569 339 N HA 0.381 5.118 4.740 -0.003 0.000 0.254 339 N C -1.586 173.638 175.510 -0.477 0.000 1.004 339 N CA -0.334 52.574 53.050 -0.237 0.000 0.904 339 N CB 0.310 38.682 38.487 -0.192 0.000 1.165 339 N HN 0.439 nan 8.380 nan 0.000 0.513 340 F N 1.334 121.261 119.950 -0.038 0.000 2.963 340 F HA 0.139 4.664 4.527 -0.004 0.000 0.321 340 F C 1.920 177.673 175.800 -0.079 0.000 1.234 340 F CA -0.356 57.596 58.000 -0.080 0.000 1.296 340 F CB 0.378 39.316 39.000 -0.104 0.000 0.981 340 F HN 0.450 nan 8.300 nan 0.000 0.507 341 S N -1.215 114.501 115.700 0.027 0.000 2.474 341 S HA -0.081 4.387 4.470 -0.003 0.000 0.235 341 S C 2.296 176.905 174.600 0.015 0.000 0.997 341 S CA 0.950 59.162 58.200 0.021 0.000 0.949 341 S CB -0.524 62.675 63.200 -0.001 0.000 0.766 341 S HN 0.468 nan 8.310 nan 0.000 0.517 342 G N 1.774 110.574 108.800 0.001 0.000 2.422 342 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.218 342 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.218 342 G C 1.459 176.337 174.900 -0.036 0.000 1.146 342 G CA 0.962 46.069 45.100 0.011 0.000 0.769 342 G HN 0.559 nan 8.290 nan 0.000 0.547 343 M N -0.359 119.141 119.600 -0.167 0.000 2.236 343 M HA 0.141 4.619 4.480 -0.003 0.000 0.266 343 M C 0.901 177.217 176.300 0.027 0.000 1.070 343 M CA 0.617 55.699 55.300 -0.363 0.000 1.137 343 M CB 0.416 32.727 32.600 -0.481 0.000 1.378 343 M HN 0.202 nan 8.290 nan 0.000 0.426 344 S N 0.143 115.885 115.700 0.070 0.000 2.668 344 S HA 0.155 4.623 4.470 -0.003 0.000 0.277 344 S C 0.359 174.989 174.600 0.050 0.000 1.170 344 S CA -0.782 57.473 58.200 0.092 0.000 0.994 344 S CB 1.067 64.320 63.200 0.089 0.000 1.051 344 S HN 0.480 nan 8.310 nan 0.000 0.484 345 E N 3.871 124.093 120.200 0.036 0.000 2.333 345 E HA -0.097 4.251 4.350 -0.003 0.000 0.198 345 E C 1.417 178.026 176.600 0.016 0.000 1.007 345 E CA 0.507 56.921 56.400 0.023 0.000 0.845 345 E CB -0.120 29.591 29.700 0.020 0.000 0.766 345 E HN 0.614 nan 8.360 nan 0.000 0.507 346 R N 0.813 121.320 120.500 0.011 0.000 2.293 346 R HA -0.081 4.257 4.340 -0.003 0.000 0.219 346 R C 0.386 176.699 176.300 0.022 0.000 1.091 346 R CA 0.687 56.792 56.100 0.008 0.000 1.004 346 R CB -0.519 29.779 30.300 -0.004 0.000 0.865 346 R HN 0.180 nan 8.270 nan 0.000 0.469 347 N N 1.675 120.397 118.700 0.037 0.000 2.705 347 N HA -0.159 4.579 4.740 -0.003 0.000 0.255 347 N C -1.226 174.324 175.510 0.067 0.000 1.008 347 N CA 1.209 54.289 53.050 0.051 0.000 0.742 347 N CB -0.906 37.596 38.487 0.025 0.000 0.906 347 N HN 0.445 nan 8.380 nan 0.000 0.541 348 D N -0.890 119.559 120.400 0.082 0.000 2.720 348 D HA 0.226 4.864 4.640 -0.003 0.000 0.285 348 D C 0.217 176.599 176.300 0.136 0.000 1.359 348 D CA -0.116 53.938 54.000 0.091 0.000 0.818 348 D CB -0.484 40.347 40.800 0.052 0.000 1.108 348 D HN 0.369 nan 8.370 nan 0.000 0.474 349 L N 0.311 121.642 121.223 0.181 0.000 2.333 349 L HA 0.736 5.074 4.340 -0.003 0.000 0.263 349 L C -0.692 176.403 176.870 0.374 0.000 1.014 349 L CA -1.404 53.548 54.840 0.187 0.000 0.820 349 L CB 1.864 43.947 42.059 0.041 0.000 1.352 349 L HN 0.048 nan 8.230 nan 0.000 0.421 350 F N 0.107 120.076 119.950 0.031 0.000 2.662 350 F HA 0.690 5.215 4.527 -0.003 0.000 0.312 350 F C -1.588 174.135 175.800 -0.128 0.000 1.113 350 F CA -1.320 56.722 58.000 0.069 0.000 0.951 350 F CB 1.397 40.451 39.000 0.090 0.000 1.344 350 F HN 0.205 nan 8.300 nan 0.000 0.462 351 L N 2.687 123.824 121.223 -0.142 0.000 2.260 351 L HA 0.434 4.772 4.340 -0.003 0.000 0.289 351 L C 0.971 177.786 176.870 -0.092 0.000 1.057 351 L CA 0.457 55.079 54.840 -0.363 0.000 0.811 351 L CB 1.163 42.892 42.059 -0.549 0.000 1.184 351 L HN 0.890 nan 8.230 nan 0.000 0.429 352 S N 2.796 118.368 115.700 -0.213 0.000 2.388 352 S HA 0.194 4.662 4.470 -0.003 0.000 0.223 352 S C 0.538 175.251 174.600 0.189 0.000 1.034 352 S CA 0.370 58.575 58.200 0.008 0.000 0.963 352 S CB 0.023 63.115 63.200 -0.180 0.000 0.827 352 S HN 0.668 nan 8.310 nan 0.000 0.481 353 E N -0.812 119.464 120.200 0.127 0.000 2.396 353 E HA 0.547 4.895 4.350 -0.003 0.000 0.280 353 E C -2.248 174.314 176.600 -0.064 0.000 1.065 353 E CA -0.632 55.755 56.400 -0.021 0.000 0.831 353 E CB 1.862 31.371 29.700 -0.319 0.000 1.272 353 E HN 0.044 nan 8.360 nan 0.000 0.443 354 V N 3.644 123.460 119.914 -0.163 0.000 2.376 354 V HA 0.501 4.619 4.120 -0.003 0.000 0.287 354 V C -0.725 175.231 176.094 -0.230 0.000 1.015 354 V CA -0.559 61.700 62.300 -0.068 0.000 0.834 354 V CB 0.485 32.360 31.823 0.088 0.000 1.001 354 V HN 0.533 nan 8.190 nan 0.000 0.428 355 F N 3.589 123.631 119.950 0.153 0.000 2.411 355 F HA 0.524 5.049 4.527 -0.004 0.000 0.355 355 F C 0.316 176.260 175.800 0.240 0.000 1.117 355 F CA -0.177 57.929 58.000 0.176 0.000 1.139 355 F CB 0.818 39.895 39.000 0.127 0.000 1.120 355 F HN 0.542 nan 8.300 nan 0.000 0.493 356 H N 2.777 122.025 119.070 0.296 0.000 2.538 356 H HA 0.435 4.989 4.556 -0.004 0.000 0.353 356 H C -1.178 174.290 175.328 0.233 0.000 1.109 356 H CA -0.574 55.635 56.048 0.269 0.000 1.192 356 H CB 1.438 31.370 29.762 0.282 0.000 1.555 356 H HN 0.663 nan 8.280 nan 0.000 0.518 357 Q N 3.732 123.407 119.800 -0.209 0.000 2.304 357 Q HA 0.717 5.055 4.340 -0.003 0.000 0.270 357 Q C -1.958 173.912 176.000 -0.216 0.000 1.035 357 Q CA -1.042 54.630 55.803 -0.218 0.000 0.781 357 Q CB 1.725 30.327 28.738 -0.226 0.000 1.261 357 Q HN 0.787 nan 8.270 nan 0.000 0.444 358 A N 3.364 126.184 122.820 0.000 0.000 2.475 358 A HA 0.853 5.171 4.320 -0.003 0.000 0.301 358 A C -1.230 176.602 177.584 0.413 0.000 1.059 358 A CA -0.730 51.479 52.037 0.287 0.000 0.710 358 A CB 1.479 20.753 19.000 0.455 0.000 1.288 358 A HN 0.770 nan 8.150 nan 0.000 0.408 359 M N 0.879 120.729 119.600 0.417 0.000 2.575 359 M HA 0.876 5.354 4.480 -0.003 0.000 0.284 359 M C -1.546 174.699 176.300 -0.091 0.000 1.253 359 M CA -0.939 54.454 55.300 0.155 0.000 0.861 359 M CB 1.605 34.248 32.600 0.072 0.000 1.733 359 M HN 1.135 nan 8.290 nan 0.000 0.462 360 V N 1.060 120.743 119.914 -0.386 0.000 2.932 360 V HA 0.699 4.817 4.120 -0.003 0.000 0.307 360 V C -2.199 173.671 176.094 -0.372 0.000 1.147 360 V CA -0.177 61.812 62.300 -0.517 0.000 0.951 360 V CB 2.326 33.564 31.823 -0.975 0.000 1.031 360 V HN 1.017 nan 8.190 nan 0.000 0.426 361 D N 4.385 124.575 120.400 -0.350 0.000 2.473 361 D HA 0.455 5.093 4.640 -0.003 0.000 0.253 361 D C -1.267 174.800 176.300 -0.388 0.000 1.233 361 D CA -0.057 53.749 54.000 -0.324 0.000 0.908 361 D CB 1.882 42.563 40.800 -0.199 0.000 1.170 361 D HN 0.317 nan 8.370 nan 0.000 0.558 362 V N 5.390 124.961 119.914 -0.572 0.000 2.370 362 V HA 0.512 4.629 4.120 -0.003 0.000 0.283 362 V C 0.372 176.280 176.094 -0.310 0.000 1.023 362 V CA -0.605 61.389 62.300 -0.509 0.000 0.857 362 V CB 1.118 32.374 31.823 -0.944 0.000 0.985 362 V HN 0.701 nan 8.190 nan 0.000 0.443 363 N N 3.613 122.261 118.700 -0.087 0.000 3.387 363 N HA 0.334 5.072 4.740 -0.003 0.000 0.322 363 N C 0.301 175.920 175.510 0.181 0.000 1.588 363 N CA -0.782 52.255 53.050 -0.022 0.000 0.778 363 N CB 0.983 39.444 38.487 -0.044 0.000 1.883 363 N HN 0.238 nan 8.380 nan 0.000 0.628 364 E N -0.313 119.982 120.200 0.159 0.000 2.371 364 E HA 0.094 4.442 4.350 -0.003 0.000 0.194 364 E C -0.467 176.372 176.600 0.400 0.000 1.012 364 E CA 0.375 56.950 56.400 0.292 0.000 0.860 364 E CB -0.226 29.582 29.700 0.181 0.000 0.811 364 E HN 0.597 nan 8.360 nan 0.000 0.502 365 E N 0.966 121.322 120.200 0.261 0.000 2.480 365 E HA 0.263 4.611 4.350 -0.003 0.000 0.258 365 E C 0.229 176.960 176.600 0.220 0.000 0.984 365 E CA 0.326 56.825 56.400 0.165 0.000 0.930 365 E CB 0.508 30.235 29.700 0.044 0.000 0.936 365 E HN 0.266 nan 8.360 nan 0.000 0.466 379 G N 2.287 111.097 108.800 0.017 0.000 2.143 379 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.249 379 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.249 379 G C 0.000 174.900 174.900 -0.001 0.000 0.981 379 G CA -0.450 44.655 45.100 0.008 0.000 0.665 379 G HN 0.669 nan 8.290 nan 0.000 0.528 380 R N 0.542 121.045 120.500 0.004 0.000 2.265 380 R HA 0.565 4.903 4.340 -0.003 0.000 0.314 380 R C 1.276 177.552 176.300 -0.040 0.000 1.053 380 R CA 0.570 56.661 56.100 -0.016 0.000 0.931 380 R CB 0.975 31.275 30.300 0.000 0.000 1.024 380 R HN 0.570 nan 8.270 nan 0.000 0.457 381 T N -2.302 112.187 114.554 -0.109 0.000 3.041 381 T HA 0.163 4.511 4.350 -0.003 0.000 0.276 381 T C 0.920 175.379 174.700 -0.401 0.000 0.948 381 T CA -0.040 61.948 62.100 -0.187 0.000 0.885 381 T CB 0.622 69.443 68.868 -0.079 0.000 1.175 381 T HN 0.497 nan 8.240 nan 0.000 0.529 382 G N 0.627 109.237 108.800 -0.317 0.000 2.527 382 G HA2 0.443 4.401 3.960 -0.003 0.000 0.248 382 G HA3 0.443 4.401 3.960 -0.003 0.000 0.248 382 G C -0.378 174.207 174.900 -0.524 0.000 1.231 382 G CA -0.376 44.545 45.100 -0.298 0.000 0.838 382 G HN 0.551 nan 8.290 nan 0.000 0.570 383 H N 1.453 120.553 119.070 0.050 0.000 2.779 383 H HA 0.228 4.782 4.556 -0.004 0.000 0.230 383 H C 1.457 176.815 175.328 0.050 0.000 1.365 383 H CA 0.019 56.106 56.048 0.065 0.000 1.086 383 H CB 0.607 30.414 29.762 0.076 0.000 2.038 383 H HN 0.646 nan 8.280 nan 0.000 0.558 384 G N -0.055 108.803 108.800 0.097 0.000 2.494 384 G HA2 0.023 3.981 3.960 -0.003 0.000 0.216 384 G HA3 0.023 3.981 3.960 -0.003 0.000 0.216 384 G C 1.033 175.974 174.900 0.067 0.000 1.140 384 G CA 0.589 45.729 45.100 0.067 0.000 0.801 384 G HN 0.431 nan 8.290 nan 0.000 0.536 385 G N 0.330 109.176 108.800 0.077 0.000 2.641 385 G HA2 0.564 4.522 3.960 -0.003 0.000 0.239 385 G HA3 0.564 4.522 3.960 -0.003 0.000 0.239 385 G C -2.409 172.542 174.900 0.085 0.000 1.402 385 G CA -0.768 44.372 45.100 0.067 0.000 1.046 385 G HN 0.140 nan 8.290 nan 0.000 0.565 386 P HA 0.304 nan 4.420 nan 0.000 0.279 386 P C -1.162 176.214 177.300 0.126 0.000 1.239 386 P CA -0.151 63.005 63.100 0.093 0.000 0.789 386 P CB 1.486 33.235 31.700 0.082 0.000 0.933 387 Q N 1.554 121.441 119.800 0.146 0.000 2.377 387 Q HA 0.490 4.828 4.340 -0.003 0.000 0.271 387 Q C -1.449 174.692 176.000 0.234 0.000 1.077 387 Q CA -0.465 55.453 55.803 0.193 0.000 0.820 387 Q CB 2.600 31.432 28.738 0.156 0.000 1.347 387 Q HN 0.534 nan 8.270 nan 0.000 0.444 388 F N 1.705 121.707 119.950 0.086 0.000 2.771 388 F HA 0.358 4.884 4.527 -0.002 0.000 0.365 388 F C -1.236 174.607 175.800 0.073 0.000 1.169 388 F CA -0.618 57.405 58.000 0.039 0.000 1.093 388 F CB 0.922 39.907 39.000 -0.026 0.000 1.363 388 F HN 0.196 nan 8.300 nan 0.000 0.496 389 V N 5.790 125.637 119.914 -0.112 0.000 2.275 389 V HA 0.452 4.570 4.120 -0.003 0.000 0.272 389 V C 0.430 176.401 176.094 -0.204 0.000 1.028 389 V CA -0.492 61.785 62.300 -0.038 0.000 0.810 389 V CB 1.048 32.837 31.823 -0.056 0.000 1.043 389 V HN 0.829 nan 8.190 nan 0.000 0.453 390 A N 3.514 126.231 122.820 -0.171 0.000 3.126 390 A HA 0.364 4.682 4.320 -0.003 0.000 0.268 390 A C 0.803 178.442 177.584 0.092 0.000 1.605 390 A CA -0.311 51.599 52.037 -0.212 0.000 1.305 390 A CB -0.443 18.343 19.000 -0.357 0.000 1.160 390 A HN 0.850 nan 8.150 nan 0.000 0.609 391 D N 0.117 120.505 120.400 -0.019 0.000 2.427 391 D HA 0.059 4.697 4.640 -0.003 0.000 0.224 391 D C 0.284 176.214 176.300 -0.618 0.000 1.157 391 D CA -0.002 53.969 54.000 -0.049 0.000 0.828 391 D CB -0.295 40.530 40.800 0.040 0.000 0.974 391 D HN 0.655 nan 8.370 nan 0.000 0.498 392 H N -3.155 115.462 119.070 -0.756 0.000 3.017 392 H HA 0.492 5.046 4.556 -0.004 0.000 0.346 392 H C -3.385 171.812 175.328 -0.218 0.000 1.286 392 H CA -1.999 53.544 56.048 -0.842 0.000 1.120 392 H CB 0.172 29.699 29.762 -0.392 0.000 1.860 392 H HN -0.316 nan 8.280 nan 0.000 0.542 393 P HA 0.089 nan 4.420 nan 0.000 0.267 393 P C -0.796 176.609 177.300 0.176 0.000 1.200 393 P CA 0.446 63.648 63.100 0.171 0.000 0.772 393 P CB 0.071 31.836 31.700 0.108 0.000 0.855 394 F N -0.052 120.009 119.950 0.186 0.000 2.645 394 F HA 0.613 5.138 4.527 -0.002 0.000 0.310 394 F C -1.717 174.228 175.800 0.241 0.000 1.102 394 F CA -1.507 56.587 58.000 0.155 0.000 0.952 394 F CB 0.697 39.770 39.000 0.122 0.000 1.326 394 F HN -0.030 nan 8.300 nan 0.000 0.456 395 L N 2.705 124.146 121.223 0.364 0.000 2.379 395 L HA 0.682 5.020 4.340 -0.003 0.000 0.269 395 L C -0.760 176.334 176.870 0.374 0.000 1.084 395 L CA -0.873 54.062 54.840 0.157 0.000 0.802 395 L CB 1.472 43.461 42.059 -0.116 0.000 1.175 395 L HN 0.836 nan 8.230 nan 0.000 0.448 396 F N 1.598 121.523 119.950 -0.043 0.000 2.631 396 F HA 0.797 5.321 4.527 -0.005 0.000 0.308 396 F C -1.428 174.289 175.800 -0.138 0.000 1.097 396 F CA -1.310 56.745 58.000 0.092 0.000 0.952 396 F CB 1.358 40.607 39.000 0.415 0.000 1.307 396 F HN 0.231 nan 8.300 nan 0.000 0.450 397 L N 0.841 122.129 121.223 0.109 0.000 2.465 397 L HA 0.779 5.117 4.340 -0.003 0.000 0.257 397 L C -1.621 175.486 176.870 0.395 0.000 0.988 397 L CA -1.134 53.773 54.840 0.112 0.000 0.827 397 L CB 2.176 44.255 42.059 0.033 0.000 1.397 397 L HN 0.730 nan 8.230 nan 0.000 0.410 398 I N 3.045 123.853 120.570 0.397 0.000 2.355 398 I HA 0.491 4.659 4.170 -0.003 0.000 0.288 398 I C -0.611 175.653 176.117 0.246 0.000 0.999 398 I CA -0.410 61.105 61.300 0.360 0.000 1.163 398 I CB 1.617 39.822 38.000 0.340 0.000 1.316 398 I HN 0.493 nan 8.210 nan 0.000 0.454 399 M N 5.387 125.142 119.600 0.258 0.000 2.336 399 M HA 0.294 4.772 4.480 -0.003 0.000 0.342 399 M C -0.232 176.135 176.300 0.112 0.000 1.128 399 M CA -0.488 54.938 55.300 0.211 0.000 1.016 399 M CB 1.219 34.023 32.600 0.339 0.000 1.665 399 M HN 0.455 nan 8.290 nan 0.000 0.445 400 H N 4.672 123.720 119.070 -0.037 0.000 2.761 400 H HA 0.207 4.762 4.556 -0.001 0.000 0.284 400 H C 0.332 175.660 175.328 0.000 0.000 1.105 400 H CA 0.089 56.089 56.048 -0.080 0.000 1.352 400 H CB 0.911 30.569 29.762 -0.172 0.000 1.423 400 H HN 0.576 nan 8.280 nan 0.000 0.464 401 K N 4.351 124.625 120.400 -0.210 0.000 2.097 401 K HA -0.081 4.237 4.320 -0.003 0.000 0.205 401 K C 1.821 178.373 176.600 -0.079 0.000 1.050 401 K CA 0.414 56.663 56.287 -0.064 0.000 0.938 401 K CB 0.519 33.015 32.500 -0.007 0.000 0.718 401 K HN 0.515 nan 8.250 nan 0.000 0.442 402 I N 1.851 122.295 120.570 -0.210 0.000 2.179 402 I HA -0.202 3.966 4.170 -0.003 0.000 0.242 402 I C 2.542 178.696 176.117 0.061 0.000 1.088 402 I CA 1.895 63.164 61.300 -0.051 0.000 1.357 402 I CB -1.613 36.368 38.000 -0.031 0.000 1.051 402 I HN 0.276 nan 8.210 nan 0.000 0.409 403 T N -2.369 112.292 114.554 0.178 0.000 3.067 403 T HA 0.002 4.350 4.350 -0.003 0.000 0.257 403 T C 1.167 175.916 174.700 0.082 0.000 1.105 403 T CA 0.565 62.742 62.100 0.129 0.000 1.104 403 T CB -0.282 68.641 68.868 0.092 0.000 0.925 403 T HN 0.218 nan 8.240 nan 0.000 0.498 404 N N -0.107 118.646 118.700 0.087 0.000 2.714 404 N HA -0.150 4.588 4.740 -0.003 0.000 0.250 404 N C -0.799 174.762 175.510 0.085 0.000 1.117 404 N CA 0.406 53.501 53.050 0.075 0.000 0.719 404 N CB -2.310 36.218 38.487 0.069 0.000 1.081 404 N HN 0.660 nan 8.380 nan 0.000 0.557 405 c N 0.653 119.296 118.600 0.072 0.000 2.527 405 c HA 0.443 5.011 4.570 -0.003 0.000 0.396 405 c C 1.349 175.482 174.090 0.072 0.000 1.289 405 c CA -0.884 55.478 56.329 0.055 0.000 2.047 405 c CB -0.225 42.239 42.510 -0.078 0.000 2.568 405 c HN 0.293 nan 8.230 nan 0.000 0.573 406 I N 4.631 125.270 120.570 0.115 0.000 2.363 406 I HA 0.044 4.212 4.170 -0.003 0.000 0.292 406 I C 1.044 177.210 176.117 0.081 0.000 1.075 406 I CA 0.183 61.560 61.300 0.129 0.000 1.333 406 I CB 0.440 38.543 38.000 0.172 0.000 1.415 406 I HN 0.705 nan 8.210 nan 0.000 0.502 407 L N 6.293 127.511 121.223 -0.008 0.000 2.095 407 L HA 0.110 4.448 4.340 -0.003 0.000 0.204 407 L C -0.024 176.541 176.870 -0.508 0.000 1.080 407 L CA 1.226 55.913 54.840 -0.256 0.000 0.759 407 L CB -0.086 41.785 42.059 -0.313 0.000 0.914 407 L HN 0.396 nan 8.230 nan 0.000 0.439 408 F N -2.293 117.718 119.950 0.102 0.000 2.613 408 F HA 0.485 5.010 4.527 -0.004 0.000 0.310 408 F C -0.723 175.105 175.800 0.047 0.000 1.085 408 F CA -0.824 57.186 58.000 0.017 0.000 0.945 408 F CB 2.143 41.214 39.000 0.118 0.000 1.298 408 F HN -0.357 nan 8.300 nan 0.000 0.455 409 F N 0.477 120.356 119.950 -0.119 0.000 2.596 409 F HA 0.791 5.316 4.527 -0.004 0.000 0.311 409 F C -0.543 175.063 175.800 -0.322 0.000 1.116 409 F CA -0.377 57.491 58.000 -0.220 0.000 0.957 409 F CB 2.136 41.020 39.000 -0.193 0.000 1.250 409 F HN 0.624 nan 8.300 nan 0.000 0.444 410 G N 3.858 112.245 108.800 -0.689 0.000 2.660 410 G HA2 0.528 4.486 3.960 -0.003 0.000 0.290 410 G HA3 0.528 4.486 3.960 -0.003 0.000 0.290 410 G C -2.357 172.374 174.900 -0.283 0.000 1.432 410 G CA -1.068 43.822 45.100 -0.349 0.000 0.807 410 G HN 0.738 nan 8.290 nan 0.000 0.485 411 R N 0.118 120.746 120.500 0.213 0.000 2.439 411 R HA 0.544 4.882 4.340 -0.003 0.000 0.310 411 R C -1.838 174.598 176.300 0.227 0.000 0.955 411 R CA -0.783 55.456 56.100 0.232 0.000 0.853 411 R CB 1.337 31.820 30.300 0.305 0.000 1.171 411 R HN 0.363 nan 8.270 nan 0.000 0.449 412 F N 4.160 123.995 119.950 -0.192 0.000 2.361 412 F HA 0.239 4.764 4.527 -0.003 0.000 0.364 412 F C 0.338 175.864 175.800 -0.456 0.000 1.117 412 F CA -0.095 57.563 58.000 -0.570 0.000 1.071 412 F CB 1.577 39.746 39.000 -1.386 0.000 1.188 412 F HN 0.642 nan 8.300 nan 0.000 0.464 413 S N 1.372 116.577 115.700 -0.825 0.000 2.651 413 S HA 0.283 4.751 4.470 -0.003 0.000 0.259 413 S C -0.231 174.088 174.600 -0.468 0.000 1.073 413 S CA -0.056 57.907 58.200 -0.396 0.000 1.090 413 S CB 0.119 63.229 63.200 -0.150 0.000 1.042 413 S HN 0.344 nan 8.310 nan 0.000 0.581 414 S N 3.402 118.566 115.700 -0.894 0.000 2.620 414 S HA 0.570 5.038 4.470 -0.003 0.000 0.244 414 S C -2.880 171.347 174.600 -0.621 0.000 1.192 414 S CA -0.808 57.069 58.200 -0.539 0.000 1.148 414 S CB 1.549 64.593 63.200 -0.260 0.000 1.106 414 S HN 0.216 nan 8.310 nan 0.000 0.474 415 P HA 0.000 nan 4.420 nan 0.000 0.216 415 P CA 0.000 63.019 63.100 -0.135 0.000 0.800 415 P CB 0.000 31.651 31.700 -0.081 0.000 0.726