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 1cel_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAcTLQSETH PPLTWQKcSS GGTcTQQTGS VVIDANWRWT HATNSSTNcY DATA SEQUENCE DGNTWSSTLc PDNETcAKNc cLDGAAYAST YGVTTSGNSL SIGFVTQSAQ DATA SEQUENCE KNVGARLYLM ASDTTYQEFT LLGNEFSFDV DVSQLPcGLN GALYFVSMDA DATA SEQUENCE DGGVSKYPTN TAGAKYGTGY cDSQcPRDLK FINGQANVEG WEPSSNNANT DATA SEQUENCE GIGGHGSccS EMDIWEANSI SEALTPHPcT TVGQEIcEGD GcGGTYSDNR DATA SEQUENCE YGGTcDPDGc DWNPYRLGNT SFYGPGSSFT LDTTKKLTVV TQFETSGAIN DATA SEQUENCE RYYVQNGVTF QQPNAELGSY SGNELNDDYc TAEEAEFGGS SFSDKGGLTQ DATA SEQUENCE FKKATSGGMV LVMSLWDDYY ANMLWLDSTY PTNETSSTPG AVRGScSTSS DATA SEQUENCE GVPAQVESQS PNAKVTFSNI KFGPIGSTGN PSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.367 174.600 -0.389 0.000 1.055 2 S CA 0.000 58.039 58.200 -0.269 0.000 1.107 2 S CB 0.000 63.077 63.200 -0.205 0.000 0.593 3 A N -0.186 122.394 122.820 -0.400 0.000 2.340 3 A HA 0.850 5.170 4.320 0.000 0.000 0.331 3 A C -0.239 177.095 177.584 -0.416 0.000 1.140 3 A CA -0.681 50.983 52.037 -0.622 0.000 0.801 3 A CB 0.906 19.406 19.000 -0.834 0.000 1.234 3 A HN 1.143 nan 8.150 nan 0.000 0.469 4 c N 0.057 118.407 118.600 -0.416 0.000 2.630 4 c HA 0.801 5.371 4.570 0.000 0.000 0.346 4 c C 1.327 175.373 174.090 -0.074 0.000 1.245 4 c CA 0.330 56.526 56.329 -0.222 0.000 1.804 4 c CB 1.917 44.258 42.510 -0.282 0.000 2.279 4 c HN 0.949 nan 8.230 nan 0.000 0.498 5 T N -1.262 113.301 114.554 0.016 0.000 3.339 5 T HA 0.220 4.570 4.350 0.000 0.000 0.292 5 T C 0.950 175.715 174.700 0.107 0.000 1.012 5 T CA -0.115 62.035 62.100 0.084 0.000 0.937 5 T CB -0.374 68.536 68.868 0.070 0.000 1.164 5 T HN 0.528 nan 8.240 nan 0.000 0.509 6 L N -0.019 121.280 121.223 0.127 0.000 2.191 6 L HA 0.054 4.394 4.340 0.000 0.000 0.212 6 L C 1.190 178.172 176.870 0.187 0.000 1.103 6 L CA 1.113 56.041 54.840 0.147 0.000 0.769 6 L CB -0.241 41.907 42.059 0.149 0.000 0.908 6 L HN 0.396 nan 8.230 nan 0.000 0.438 7 Q N 0.491 120.424 119.800 0.222 0.000 2.321 7 Q HA 0.268 4.608 4.340 0.000 0.000 0.270 7 Q C -0.414 175.699 176.000 0.187 0.000 1.032 7 Q CA -0.732 55.197 55.803 0.210 0.000 0.784 7 Q CB 1.758 30.661 28.738 0.275 0.000 1.264 7 Q HN 0.185 nan 8.270 nan 0.000 0.448 8 S N 2.451 118.236 115.700 0.141 0.000 2.579 8 S HA 0.351 4.821 4.470 0.000 0.000 0.275 8 S C -0.041 174.628 174.600 0.115 0.000 1.345 8 S CA -0.596 57.673 58.200 0.116 0.000 1.031 8 S CB 0.883 64.130 63.200 0.078 0.000 0.892 8 S HN 0.673 nan 8.310 nan 0.000 0.529 9 E N 0.835 121.068 120.200 0.054 0.000 2.102 9 E HA 0.399 4.749 4.350 0.000 0.000 0.263 9 E C -1.320 175.169 176.600 -0.185 0.000 0.894 9 E CA -0.351 56.021 56.400 -0.046 0.000 0.746 9 E CB 0.806 30.379 29.700 -0.213 0.000 1.129 9 E HN 0.639 nan 8.360 nan 0.000 0.416 10 T N 4.714 119.220 114.554 -0.080 0.000 2.864 10 T HA 0.262 4.612 4.350 0.000 0.000 0.310 10 T C -0.770 173.816 174.700 -0.191 0.000 1.040 10 T CA -0.613 61.400 62.100 -0.146 0.000 0.977 10 T CB 0.083 68.936 68.868 -0.025 0.000 0.976 10 T HN 0.460 nan 8.240 nan 0.000 0.459 11 H N 3.434 122.420 119.070 -0.140 0.000 2.975 11 H HA 0.219 4.775 4.556 0.000 0.000 0.303 11 H C -2.214 172.929 175.328 -0.307 0.000 1.023 11 H CA -1.657 54.200 56.048 -0.320 0.000 1.473 11 H CB 0.246 29.906 29.762 -0.170 0.000 1.498 11 H HN 0.277 nan 8.280 nan 0.000 0.549 12 P HA 0.014 nan 4.420 nan 0.000 0.271 12 P C -2.450 174.804 177.300 -0.077 0.000 1.220 12 P CA -1.209 61.782 63.100 -0.181 0.000 0.768 12 P CB 0.411 31.980 31.700 -0.218 0.000 0.848 13 P HA 0.191 nan 4.420 nan 0.000 0.275 13 P C -1.085 176.240 177.300 0.042 0.000 1.228 13 P CA -0.035 63.077 63.100 0.021 0.000 0.786 13 P CB 0.702 32.417 31.700 0.026 0.000 0.927 14 L N 2.532 123.804 121.223 0.082 0.000 2.516 14 L HA 0.412 4.752 4.340 0.000 0.000 0.267 14 L C -0.304 176.688 176.870 0.204 0.000 0.957 14 L CA -0.121 54.792 54.840 0.122 0.000 0.860 14 L CB 1.854 43.979 42.059 0.110 0.000 1.265 14 L HN 0.504 nan 8.230 nan 0.000 0.403 15 T N 1.580 116.239 114.554 0.176 0.000 2.922 15 T HA 0.755 5.105 4.350 0.000 0.000 0.285 15 T C -0.515 174.368 174.700 0.305 0.000 1.005 15 T CA -0.490 61.713 62.100 0.171 0.000 1.061 15 T CB 1.091 69.998 68.868 0.066 0.000 1.007 15 T HN 0.706 nan 8.240 nan 0.000 0.502 16 W N 0.133 121.476 121.300 0.072 0.000 3.038 16 W HA 0.561 5.221 4.660 0.000 0.000 0.347 16 W C -1.447 175.127 176.519 0.091 0.000 1.219 16 W CA -1.132 56.267 57.345 0.091 0.000 1.142 16 W CB 0.966 30.511 29.460 0.142 0.000 1.484 16 W HN 0.481 nan 8.180 nan 0.000 0.586 17 Q N 1.957 121.935 119.800 0.297 0.000 2.337 17 Q HA 0.342 4.682 4.340 0.000 0.000 0.266 17 Q C -1.078 175.053 176.000 0.219 0.000 1.023 17 Q CA -0.707 55.148 55.803 0.088 0.000 0.829 17 Q CB 3.367 32.165 28.738 0.099 0.000 1.306 17 Q HN 0.497 nan 8.270 nan 0.000 0.449 18 K N 2.042 122.450 120.400 0.013 0.000 2.339 18 K HA 0.437 4.757 4.320 0.000 0.000 0.264 18 K C -1.051 175.606 176.600 0.094 0.000 0.986 18 K CA -0.310 56.084 56.287 0.179 0.000 0.866 18 K CB 0.666 33.204 32.500 0.063 0.000 1.103 18 K HN 0.650 nan 8.250 nan 0.000 0.441 19 c N 2.218 120.882 118.600 0.106 0.000 2.358 19 c HA 0.645 5.215 4.570 0.000 0.000 0.354 19 c C 0.192 174.292 174.090 0.017 0.000 1.183 19 c CA -0.674 55.679 56.329 0.041 0.000 2.150 19 c CB 1.004 43.532 42.510 0.031 0.000 2.361 19 c HN 0.938 nan 8.230 nan 0.000 0.535 20 S N 0.047 115.751 115.700 0.007 0.000 2.638 20 S HA 0.447 4.917 4.470 0.000 0.000 0.302 20 S C 0.648 175.246 174.600 -0.004 0.000 1.096 20 S CA 0.091 58.291 58.200 0.001 0.000 0.953 20 S CB 1.402 64.605 63.200 0.005 0.000 1.107 20 S HN 0.945 nan 8.310 nan 0.000 0.503 21 S N 0.468 116.165 115.700 -0.005 0.000 2.419 21 S HA 0.010 4.480 4.470 0.000 0.000 0.233 21 S C 1.756 176.356 174.600 -0.001 0.000 1.016 21 S CA 0.871 59.069 58.200 -0.004 0.000 0.974 21 S CB -1.285 61.914 63.200 -0.002 0.000 0.786 21 S HN 1.184 nan 8.310 nan 0.000 0.492 22 G N 0.632 109.432 108.800 -0.000 0.000 2.776 22 G HA2 0.373 4.333 3.960 0.000 0.000 0.209 22 G HA3 0.373 4.333 3.960 0.000 0.000 0.209 22 G C 1.069 175.969 174.900 -0.000 0.000 1.145 22 G CA 0.091 45.191 45.100 -0.000 0.000 0.791 22 G HN 1.425 nan 8.290 nan 0.000 0.530 23 G N -0.952 107.848 108.800 0.000 0.000 2.157 23 G HA2 -0.147 3.813 3.960 0.000 0.000 0.239 23 G HA3 -0.147 3.813 3.960 0.000 0.000 0.239 23 G C 0.349 175.250 174.900 0.002 0.000 0.982 23 G CA 0.731 45.832 45.100 0.001 0.000 0.650 23 G HN 1.371 nan 8.290 nan 0.000 0.527 24 T N -2.230 112.325 114.554 0.002 0.000 2.908 24 T HA 0.704 5.054 4.350 0.000 0.000 0.290 24 T C -0.085 174.617 174.700 0.003 0.000 1.034 24 T CA -0.332 61.768 62.100 0.001 0.000 1.010 24 T CB 2.766 71.632 68.868 -0.003 0.000 1.068 24 T HN 0.685 nan 8.240 nan 0.000 0.481 25 c N 2.133 120.734 118.600 0.002 0.000 2.561 25 c HA 0.935 5.505 4.570 0.000 0.000 0.319 25 c C 0.389 174.469 174.090 -0.016 0.000 1.198 25 c CA -0.691 55.641 56.329 0.004 0.000 1.665 25 c CB 1.417 43.937 42.510 0.018 0.000 2.258 25 c HN 1.182 nan 8.230 nan 0.000 0.493 26 T N -0.295 114.237 114.554 -0.038 0.000 2.886 26 T HA 0.477 4.827 4.350 0.000 0.000 0.292 26 T C -0.932 173.689 174.700 -0.131 0.000 1.012 26 T CA -0.506 61.550 62.100 -0.072 0.000 0.982 26 T CB 1.364 70.187 68.868 -0.076 0.000 1.018 26 T HN 0.751 nan 8.240 nan 0.000 0.451 27 Q N 1.672 121.398 119.800 -0.124 0.000 2.337 27 Q HA 0.227 4.567 4.340 0.000 0.000 0.270 27 Q C -0.599 175.231 176.000 -0.283 0.000 1.002 27 Q CA -0.095 55.605 55.803 -0.171 0.000 0.888 27 Q CB 0.466 29.144 28.738 -0.099 0.000 1.222 27 Q HN 0.527 nan 8.270 nan 0.000 0.400 28 Q N 2.152 121.665 119.800 -0.479 0.000 2.377 28 Q HA 0.430 4.770 4.340 0.000 0.000 0.271 28 Q C -1.189 174.567 176.000 -0.407 0.000 1.077 28 Q CA -0.513 54.908 55.803 -0.637 0.000 0.820 28 Q CB 2.372 30.202 28.738 -1.514 0.000 1.347 28 Q HN 0.611 nan 8.270 nan 0.000 0.444 29 T N 0.867 115.310 114.554 -0.185 0.000 2.770 29 T HA 0.741 5.091 4.350 0.000 0.000 0.283 29 T C -0.002 174.757 174.700 0.099 0.000 0.988 29 T CA -0.541 61.548 62.100 -0.018 0.000 0.957 29 T CB 1.482 70.344 68.868 -0.009 0.000 0.930 29 T HN 0.682 nan 8.240 nan 0.000 0.443 30 G N 1.490 110.419 108.800 0.216 0.000 3.262 30 G HA2 0.858 4.818 3.960 0.000 0.000 0.229 30 G HA3 0.858 4.818 3.960 0.000 0.000 0.229 30 G C -0.876 174.104 174.900 0.134 0.000 1.280 30 G CA -0.663 44.578 45.100 0.236 0.000 0.951 30 G HN 1.007 nan 8.290 nan 0.000 0.589 31 S N -2.332 113.419 115.700 0.085 0.000 2.611 31 S HA 0.683 5.153 4.470 0.000 0.000 0.268 31 S C -1.003 173.572 174.600 -0.042 0.000 1.156 31 S CA -0.144 58.068 58.200 0.020 0.000 0.817 31 S CB 1.170 64.387 63.200 0.028 0.000 1.122 31 S HN 1.846 nan 8.310 nan 0.000 0.466 32 V N -1.276 118.579 119.914 -0.099 0.000 2.815 32 V HA 0.996 5.116 4.120 0.000 0.000 0.314 32 V C -0.399 175.594 176.094 -0.168 0.000 1.064 32 V CA -0.801 61.422 62.300 -0.128 0.000 0.952 32 V CB 1.275 33.028 31.823 -0.116 0.000 1.020 32 V HN 1.233 nan 8.190 nan 0.000 0.439 33 V N 4.706 124.571 119.914 -0.082 0.000 2.656 33 V HA 0.610 4.730 4.120 0.000 0.000 0.307 33 V C -0.436 175.716 176.094 0.097 0.000 1.051 33 V CA -0.756 61.587 62.300 0.072 0.000 0.893 33 V CB 1.785 33.580 31.823 -0.047 0.000 0.999 33 V HN 1.027 nan 8.190 nan 0.000 0.426 34 I N 4.321 125.000 120.570 0.180 0.000 2.519 34 I HA 0.319 4.489 4.170 0.000 0.000 0.287 34 I C 0.477 176.563 176.117 -0.053 0.000 1.047 34 I CA -0.130 61.080 61.300 -0.151 0.000 1.381 34 I CB 1.186 38.919 38.000 -0.445 0.000 1.417 34 I HN 0.914 nan 8.210 nan 0.000 0.540 35 D N 4.877 125.182 120.400 -0.158 0.000 2.472 35 D HA 0.058 4.698 4.640 0.000 0.000 0.237 35 D C 1.146 177.619 176.300 0.288 0.000 1.141 35 D CA 0.768 54.871 54.000 0.172 0.000 0.875 35 D CB 1.361 42.215 40.800 0.090 0.000 1.192 35 D HN 0.642 nan 8.370 nan 0.000 0.450 36 A N 3.676 126.686 122.820 0.317 0.000 1.948 36 A HA -0.293 4.027 4.320 0.000 0.000 0.220 36 A C 1.988 179.736 177.584 0.274 0.000 1.177 36 A CA 1.718 53.922 52.037 0.279 0.000 0.636 36 A CB -0.680 18.474 19.000 0.256 0.000 0.815 36 A HN 0.751 nan 8.150 nan 0.000 0.449 37 N N -1.165 117.711 118.700 0.294 0.000 2.272 37 N HA -0.136 4.604 4.740 0.000 0.000 0.185 37 N C 1.289 176.813 175.510 0.023 0.000 1.014 37 N CA 1.083 54.192 53.050 0.098 0.000 0.870 37 N CB -0.210 38.255 38.487 -0.036 0.000 0.975 37 N HN 0.745 nan 8.380 nan 0.000 0.433 38 W N 1.057 122.360 121.300 0.004 0.000 3.139 38 W HA 0.130 4.790 4.660 0.000 0.000 0.260 38 W C 0.253 176.846 176.519 0.124 0.000 1.312 38 W CA -0.293 57.071 57.345 0.032 0.000 1.606 38 W CB 0.165 29.541 29.460 -0.140 0.000 1.118 38 W HN -0.019 nan 8.180 nan 0.000 0.675 39 R N -0.181 120.504 120.500 0.309 0.000 2.560 39 R HA 0.058 4.398 4.340 0.000 0.000 0.270 39 R C -0.370 176.150 176.300 0.367 0.000 1.074 39 R CA -0.779 55.517 56.100 0.327 0.000 1.140 39 R CB 0.542 31.000 30.300 0.263 0.000 1.073 39 R HN -0.232 nan 8.270 nan 0.000 0.527 40 W N 2.421 123.837 121.300 0.194 0.000 2.356 40 W HA 0.097 4.757 4.660 0.000 0.000 0.311 40 W C -0.899 175.729 176.519 0.181 0.000 1.328 40 W CA -0.193 57.263 57.345 0.185 0.000 1.251 40 W CB 0.497 30.078 29.460 0.200 0.000 1.280 40 W HN 0.338 nan 8.180 nan 0.000 0.524 41 T N 7.670 122.373 114.554 0.249 0.000 2.772 41 T HA 0.374 4.724 4.350 0.000 0.000 0.288 41 T C -0.727 173.963 174.700 -0.017 0.000 0.994 41 T CA -0.195 61.925 62.100 0.034 0.000 0.951 41 T CB 0.584 69.566 68.868 0.191 0.000 0.933 41 T HN 0.495 nan 8.240 nan 0.000 0.447 42 H N 0.625 119.503 119.070 -0.320 0.000 2.941 42 H HA 0.818 5.374 4.556 0.000 0.000 0.344 42 H C -0.343 174.884 175.328 -0.168 0.000 1.235 42 H CA -1.359 54.532 56.048 -0.262 0.000 1.149 42 H CB 0.596 30.023 29.762 -0.560 0.000 1.885 42 H HN 0.622 nan 8.280 nan 0.000 0.558 43 A N 0.462 123.320 122.820 0.064 0.000 2.498 43 A HA 0.187 4.507 4.320 0.000 0.000 0.239 43 A C 1.548 179.115 177.584 -0.029 0.000 1.068 43 A CA 0.176 52.223 52.037 0.015 0.000 0.766 43 A CB -0.413 18.623 19.000 0.059 0.000 1.003 43 A HN 0.981 nan 8.150 nan 0.000 0.497 44 T N 0.008 114.510 114.554 -0.087 0.000 2.849 44 T HA -0.177 4.173 4.350 0.000 0.000 0.270 44 T C 0.969 175.652 174.700 -0.029 0.000 1.066 44 T CA 2.124 64.161 62.100 -0.104 0.000 1.130 44 T CB -0.451 68.358 68.868 -0.097 0.000 0.864 44 T HN 0.709 nan 8.240 nan 0.000 0.481 45 N N 0.839 119.541 118.700 0.003 0.000 2.205 45 N HA 0.243 4.983 4.740 0.000 0.000 0.201 45 N C 0.018 175.548 175.510 0.033 0.000 1.128 45 N CA 0.092 53.151 53.050 0.015 0.000 0.867 45 N CB 0.701 39.192 38.487 0.006 0.000 0.996 45 N HN 0.585 nan 8.380 nan 0.000 0.503 46 S N -1.700 114.035 115.700 0.059 0.000 2.688 46 S HA 0.278 4.748 4.470 0.000 0.000 0.275 46 S C 0.277 174.902 174.600 0.041 0.000 1.175 46 S CA -0.683 57.547 58.200 0.050 0.000 0.818 46 S CB 1.008 64.238 63.200 0.049 0.000 1.157 46 S HN 0.001 nan 8.310 nan 0.000 0.482 47 S N -0.441 115.266 115.700 0.010 0.000 2.605 47 S HA 0.212 4.682 4.470 0.000 0.000 0.217 47 S C 0.329 175.028 174.600 0.164 0.000 0.958 47 S CA -0.249 57.942 58.200 -0.015 0.000 0.919 47 S CB -0.769 62.513 63.200 0.136 0.000 0.780 47 S HN 0.729 nan 8.310 nan 0.000 0.507 48 T N 4.450 119.086 114.554 0.136 0.000 2.784 48 T HA 0.186 4.536 4.350 0.000 0.000 0.291 48 T C 0.060 174.889 174.700 0.216 0.000 0.942 48 T CA -0.195 61.999 62.100 0.157 0.000 1.161 48 T CB -0.097 68.832 68.868 0.103 0.000 0.885 48 T HN 0.342 nan 8.240 nan 0.000 0.534 49 N N 1.655 120.518 118.700 0.272 0.000 2.458 49 N HA 0.060 4.800 4.740 0.000 0.000 0.258 49 N C 0.783 176.415 175.510 0.204 0.000 1.219 49 N CA -0.275 52.961 53.050 0.311 0.000 0.902 49 N CB 0.389 39.052 38.487 0.293 0.000 1.076 49 N HN 0.621 nan 8.380 nan 0.000 0.455 50 c N 1.072 119.803 118.600 0.219 0.000 2.563 50 c HA 0.152 4.722 4.570 0.000 0.000 0.268 50 c C 0.214 174.468 174.090 0.273 0.000 1.365 50 c CA -0.034 56.448 56.329 0.255 0.000 1.754 50 c CB -1.394 41.306 42.510 0.317 0.000 1.932 50 c HN 0.699 nan 8.230 nan 0.000 0.536 51 Y N 0.523 120.797 120.300 -0.044 0.000 2.433 51 Y HA 0.578 5.128 4.550 0.000 0.000 0.337 51 Y C -1.539 174.264 175.900 -0.163 0.000 1.026 51 Y CA -0.685 57.215 58.100 -0.332 0.000 1.037 51 Y CB 0.994 38.978 38.460 -0.793 0.000 1.245 51 Y HN 0.058 nan 8.280 nan 0.000 0.443 52 D N 3.326 123.374 120.400 -0.586 0.000 2.947 52 D HA 0.545 5.185 4.640 0.000 0.000 0.224 52 D C 0.425 176.406 176.300 -0.532 0.000 1.230 52 D CA 1.011 54.791 54.000 -0.365 0.000 0.871 52 D CB 1.958 42.666 40.800 -0.154 0.000 1.671 52 D HN 0.992 nan 8.370 nan 0.000 0.507 53 G N 3.633 112.231 108.800 -0.338 0.000 2.601 53 G HA2 -0.319 3.641 3.960 0.000 0.000 0.306 53 G HA3 -0.319 3.641 3.960 0.000 0.000 0.306 53 G C 0.385 175.064 174.900 -0.368 0.000 1.172 53 G CA 0.805 45.748 45.100 -0.262 0.000 0.966 53 G HN 0.977 nan 8.290 nan 0.000 0.542 54 N N 0.701 119.197 118.700 -0.340 0.000 2.377 54 N HA 0.387 5.127 4.740 0.000 0.000 0.259 54 N C -0.141 175.314 175.510 -0.092 0.000 1.332 54 N CA 0.860 53.822 53.050 -0.146 0.000 0.877 54 N CB 0.439 38.969 38.487 0.072 0.000 1.299 54 N HN 0.855 nan 8.380 nan 0.000 0.501 55 T N -1.600 112.631 114.554 -0.537 0.000 2.900 55 T HA 0.476 4.826 4.350 0.000 0.000 0.295 55 T C -0.886 173.514 174.700 -0.499 0.000 1.044 55 T CA -0.626 61.296 62.100 -0.297 0.000 0.995 55 T CB 1.273 70.078 68.868 -0.105 0.000 1.072 55 T HN 0.137 nan 8.240 nan 0.000 0.473 56 W N 1.133 122.258 121.300 -0.291 0.000 2.375 56 W HA 0.560 5.220 4.660 0.000 0.000 0.336 56 W C 0.982 177.428 176.519 -0.122 0.000 1.160 56 W CA -0.538 56.688 57.345 -0.199 0.000 1.266 56 W CB 0.993 30.309 29.460 -0.240 0.000 1.195 56 W HN 0.640 nan 8.180 nan 0.000 0.599 57 S N 1.424 117.254 115.700 0.218 0.000 2.481 57 S HA -0.007 4.463 4.470 0.000 0.000 0.282 57 S C 1.324 175.980 174.600 0.093 0.000 1.243 57 S CA 0.187 58.458 58.200 0.118 0.000 1.078 57 S CB 0.288 63.559 63.200 0.119 0.000 0.916 57 S HN 0.532 nan 8.310 nan 0.000 0.495 58 S N 3.538 119.273 115.700 0.057 0.000 2.447 58 S HA -0.130 4.340 4.470 0.000 0.000 0.233 58 S C 1.870 176.478 174.600 0.012 0.000 1.006 58 S CA 1.277 59.494 58.200 0.028 0.000 0.957 58 S CB -0.974 62.241 63.200 0.025 0.000 0.773 58 S HN 0.918 nan 8.310 nan 0.000 0.507 59 T N 0.836 115.403 114.554 0.021 0.000 2.852 59 T HA 0.218 4.569 4.350 0.000 0.000 0.256 59 T C 1.821 176.528 174.700 0.012 0.000 1.038 59 T CA 0.586 62.694 62.100 0.014 0.000 1.141 59 T CB -0.718 68.161 68.868 0.019 0.000 0.869 59 T HN 0.352 nan 8.240 nan 0.000 0.439 60 L N 0.150 121.390 121.223 0.029 0.000 2.240 60 L HA 0.215 4.555 4.340 0.000 0.000 0.211 60 L C 0.884 177.757 176.870 0.005 0.000 1.106 60 L CA 0.287 55.145 54.840 0.030 0.000 0.793 60 L CB -0.025 42.074 42.059 0.066 0.000 0.927 60 L HN 0.377 nan 8.230 nan 0.000 0.446 61 c N 0.438 119.031 118.600 -0.011 0.000 3.273 61 c HA 0.264 4.834 4.570 0.000 0.000 0.227 61 c C -0.938 173.068 174.090 -0.140 0.000 1.409 61 c CA -0.909 55.354 56.329 -0.110 0.000 1.516 61 c CB 0.115 42.523 42.510 -0.169 0.000 1.853 61 c HN 0.215 nan 8.230 nan 0.000 0.472 62 P HA -0.039 nan 4.420 nan 0.000 0.222 62 P C -0.071 177.162 177.300 -0.112 0.000 1.153 62 P CA 1.456 64.507 63.100 -0.082 0.000 0.798 62 P CB 0.387 32.056 31.700 -0.050 0.000 0.796 63 D N -3.500 116.815 120.400 -0.143 0.000 2.615 63 D HA 0.177 4.817 4.640 0.000 0.000 0.267 63 D C 0.671 176.846 176.300 -0.208 0.000 1.236 63 D CA -0.831 53.078 54.000 -0.152 0.000 0.839 63 D CB -0.063 40.681 40.800 -0.094 0.000 1.380 63 D HN -0.428 nan 8.370 nan 0.000 0.433 64 N N 0.226 118.804 118.700 -0.203 0.000 2.104 64 N HA -0.159 4.581 4.740 0.000 0.000 0.190 64 N C 1.125 176.540 175.510 -0.158 0.000 1.024 64 N CA 1.325 54.237 53.050 -0.229 0.000 0.853 64 N CB -0.201 38.175 38.487 -0.185 0.000 1.008 64 N HN 0.558 nan 8.380 nan 0.000 0.424 65 E N -0.017 120.117 120.200 -0.109 0.000 2.028 65 E HA -0.078 4.272 4.350 0.000 0.000 0.191 65 E C 1.791 178.356 176.600 -0.059 0.000 0.988 65 E CA 1.410 57.768 56.400 -0.069 0.000 0.799 65 E CB -0.169 29.498 29.700 -0.054 0.000 0.755 65 E HN 0.322 nan 8.360 nan 0.000 0.447 66 T N 0.947 115.460 114.554 -0.068 0.000 2.720 66 T HA -0.232 4.118 4.350 0.000 0.000 0.268 66 T C 2.077 176.745 174.700 -0.052 0.000 1.037 66 T CA 1.182 63.249 62.100 -0.055 0.000 1.144 66 T CB -0.608 68.225 68.868 -0.057 0.000 0.864 66 T HN 0.301 nan 8.240 nan 0.000 0.444 67 c N 1.642 120.187 118.600 -0.092 0.000 2.413 67 c HA 0.021 4.591 4.570 0.000 0.000 0.276 67 c C 3.161 177.271 174.090 0.033 0.000 1.236 67 c CA 0.849 57.127 56.329 -0.085 0.000 1.735 67 c CB -1.476 40.859 42.510 -0.292 0.000 2.031 67 c HN 0.615 nan 8.230 nan 0.000 0.474 68 A N 0.503 123.353 122.820 0.051 0.000 1.933 68 A HA -0.135 4.185 4.320 0.000 0.000 0.218 68 A C 2.183 179.776 177.584 0.016 0.000 1.175 68 A CA 1.746 53.856 52.037 0.121 0.000 0.628 68 A CB -0.405 18.654 19.000 0.099 0.000 0.814 68 A HN 0.683 nan 8.150 nan 0.000 0.444 69 K N 0.164 120.559 120.400 -0.009 0.000 2.103 69 K HA -0.049 4.271 4.320 0.000 0.000 0.204 69 K C 1.227 177.807 176.600 -0.034 0.000 1.052 69 K CA 1.207 57.477 56.287 -0.028 0.000 0.945 69 K CB -0.535 31.948 32.500 -0.027 0.000 0.722 69 K HN 0.433 nan 8.250 nan 0.000 0.443 70 N N 0.110 118.799 118.700 -0.019 0.000 2.416 70 N HA -0.037 4.703 4.740 0.000 0.000 0.177 70 N C 0.321 175.814 175.510 -0.028 0.000 1.036 70 N CA 0.340 53.380 53.050 -0.017 0.000 0.901 70 N CB 0.007 38.495 38.487 0.001 0.000 0.976 70 N HN 0.090 nan 8.380 nan 0.000 0.444 71 c N 0.712 119.304 118.600 -0.013 0.000 2.435 71 c HA 0.730 5.300 4.570 0.000 0.000 0.333 71 c C 0.679 174.659 174.090 -0.184 0.000 1.202 71 c CA -1.535 54.769 56.329 -0.041 0.000 1.830 71 c CB 0.611 43.216 42.510 0.159 0.000 2.326 71 c HN 0.522 nan 8.230 nan 0.000 0.507 72 c N 1.503 119.901 118.600 -0.337 0.000 2.889 72 c HA 0.868 5.438 4.570 0.000 0.000 0.307 72 c C -0.789 172.987 174.090 -0.523 0.000 1.251 72 c CA -0.923 55.127 56.329 -0.464 0.000 1.593 72 c CB -0.235 41.975 42.510 -0.499 0.000 2.104 72 c HN 0.865 nan 8.230 nan 0.000 0.476 73 L N 1.849 122.775 121.223 -0.495 0.000 2.334 73 L HA 0.584 4.924 4.340 0.000 0.000 0.275 73 L C 0.142 176.795 176.870 -0.361 0.000 1.036 73 L CA 0.177 54.811 54.840 -0.343 0.000 0.807 73 L CB 1.072 42.976 42.059 -0.258 0.000 1.231 73 L HN 0.766 nan 8.230 nan 0.000 0.438 74 D N -0.051 120.298 120.400 -0.083 0.000 2.553 74 D HA 0.378 5.018 4.640 0.000 0.000 0.249 74 D C -0.311 176.199 176.300 0.351 0.000 1.062 74 D CA -0.331 53.717 54.000 0.080 0.000 1.085 74 D CB 2.389 43.282 40.800 0.155 0.000 1.350 74 D HN 0.577 nan 8.370 nan 0.000 0.575 75 G N -0.718 108.315 108.800 0.389 0.000 2.636 75 G HA2 0.463 4.423 3.960 0.000 0.000 0.246 75 G HA3 0.463 4.423 3.960 0.000 0.000 0.246 75 G C -0.745 174.322 174.900 0.277 0.000 1.216 75 G CA -0.024 45.279 45.100 0.339 0.000 0.854 75 G HN 0.405 nan 8.290 nan 0.000 0.572 76 A N -0.130 122.792 122.820 0.170 0.000 2.343 76 A HA 0.735 5.055 4.320 0.000 0.000 0.316 76 A C 0.244 177.873 177.584 0.076 0.000 1.104 76 A CA -0.118 51.981 52.037 0.104 0.000 0.768 76 A CB 1.560 20.368 19.000 -0.319 0.000 1.213 76 A HN 1.781 nan 8.150 nan 0.000 0.456 77 A N 2.322 125.234 122.820 0.152 0.000 2.798 77 A HA 0.507 4.827 4.320 0.000 0.000 0.316 77 A C 0.408 178.099 177.584 0.177 0.000 1.506 77 A CA -0.408 51.713 52.037 0.140 0.000 1.162 77 A CB -0.840 18.197 19.000 0.062 0.000 1.138 77 A HN 0.827 nan 8.150 nan 0.000 0.532 78 Y N 1.900 122.349 120.300 0.248 0.000 2.030 78 Y HA -0.366 4.184 4.550 0.000 0.000 0.272 78 Y C 2.621 178.638 175.900 0.196 0.000 1.185 78 Y CA 2.904 61.157 58.100 0.254 0.000 1.120 78 Y CB -0.406 38.139 38.460 0.142 0.000 0.955 78 Y HN 0.645 nan 8.280 nan 0.000 0.495 79 A N -0.577 122.404 122.820 0.269 0.000 1.855 79 A HA -0.146 4.174 4.320 0.000 0.000 0.213 79 A C 2.423 180.061 177.584 0.090 0.000 1.195 79 A CA 1.808 53.943 52.037 0.164 0.000 0.610 79 A CB -1.204 17.872 19.000 0.127 0.000 0.837 79 A HN 0.484 nan 8.150 nan 0.000 0.444 80 S N -1.210 114.523 115.700 0.056 0.000 2.383 80 S HA -0.102 4.368 4.470 0.000 0.000 0.227 80 S C 1.693 176.247 174.600 -0.078 0.000 1.026 80 S CA 1.969 60.167 58.200 -0.003 0.000 0.981 80 S CB -0.701 62.496 63.200 -0.004 0.000 0.818 80 S HN 0.440 nan 8.310 nan 0.000 0.472 81 T N -0.112 114.343 114.554 -0.164 0.000 3.042 81 T HA 0.263 4.613 4.350 0.000 0.000 0.245 81 T C 0.695 175.066 174.700 -0.549 0.000 1.029 81 T CA 0.489 62.332 62.100 -0.428 0.000 1.120 81 T CB -0.180 68.294 68.868 -0.657 0.000 0.917 81 T HN 0.530 nan 8.240 nan 0.000 0.467 82 Y N 0.507 120.822 120.300 0.025 0.000 2.444 82 Y HA 0.449 4.999 4.550 0.000 0.000 0.249 82 Y C 1.787 177.723 175.900 0.061 0.000 1.134 82 Y CA -0.576 57.546 58.100 0.037 0.000 1.261 82 Y CB 0.067 38.506 38.460 -0.034 0.000 1.143 82 Y HN 0.257 nan 8.280 nan 0.000 0.523 83 G N 0.999 109.895 108.800 0.160 0.000 2.225 83 G HA2 -0.260 3.700 3.960 0.000 0.000 0.267 83 G HA3 -0.260 3.700 3.960 0.000 0.000 0.267 83 G C -0.349 174.647 174.900 0.160 0.000 1.024 83 G CA 0.385 45.569 45.100 0.139 0.000 0.784 83 G HN 0.150 nan 8.290 nan 0.000 0.507 84 V N 1.452 121.489 119.914 0.204 0.000 2.370 84 V HA 0.774 4.894 4.120 0.000 0.000 0.283 84 V C 0.619 176.817 176.094 0.173 0.000 1.023 84 V CA 0.318 62.735 62.300 0.195 0.000 0.857 84 V CB 1.494 33.473 31.823 0.260 0.000 0.985 84 V HN 0.821 nan 8.190 nan 0.000 0.443 85 T N 0.875 115.501 114.554 0.120 0.000 2.906 85 T HA 0.827 5.177 4.350 0.000 0.000 0.295 85 T C -0.386 174.357 174.700 0.071 0.000 1.061 85 T CA -0.623 61.532 62.100 0.092 0.000 1.000 85 T CB 2.156 71.073 68.868 0.081 0.000 1.103 85 T HN 0.715 nan 8.240 nan 0.000 0.486 86 T N -1.759 112.827 114.554 0.053 0.000 2.906 86 T HA 0.774 5.124 4.350 0.000 0.000 0.295 86 T C -0.692 174.037 174.700 0.049 0.000 1.061 86 T CA -0.901 61.230 62.100 0.051 0.000 1.000 86 T CB 1.848 70.737 68.868 0.035 0.000 1.103 86 T HN 0.876 nan 8.240 nan 0.000 0.486 87 S N 0.788 116.520 115.700 0.054 0.000 2.680 87 S HA 0.600 5.070 4.470 0.000 0.000 0.262 87 S C 0.798 175.430 174.600 0.053 0.000 1.138 87 S CA 0.546 58.775 58.200 0.048 0.000 1.072 87 S CB 0.033 63.260 63.200 0.046 0.000 1.097 87 S HN 2.067 nan 8.310 nan 0.000 0.468 88 G N 5.381 114.211 108.800 0.050 0.000 2.602 88 G HA2 -0.381 3.579 3.960 0.000 0.000 0.310 88 G HA3 -0.381 3.579 3.960 0.000 0.000 0.310 88 G C 0.409 175.354 174.900 0.075 0.000 1.183 88 G CA 0.840 45.973 45.100 0.054 0.000 0.979 88 G HN 1.325 nan 8.290 nan 0.000 0.545 89 N N 0.721 119.471 118.700 0.083 0.000 2.268 89 N HA 0.415 5.156 4.740 0.000 0.000 0.204 89 N C 0.330 175.911 175.510 0.119 0.000 1.124 89 N CA 1.062 54.180 53.050 0.112 0.000 0.838 89 N CB 0.858 39.412 38.487 0.112 0.000 0.994 89 N HN 0.657 nan 8.380 nan 0.000 0.489 90 S N 0.279 116.040 115.700 0.101 0.000 2.472 90 S HA 0.654 5.124 4.470 0.000 0.000 0.303 90 S C -1.313 173.351 174.600 0.107 0.000 1.099 90 S CA -0.838 57.426 58.200 0.107 0.000 1.077 90 S CB 0.545 63.794 63.200 0.083 0.000 1.031 90 S HN 0.319 nan 8.310 nan 0.000 0.487 91 L N 4.103 125.408 121.223 0.136 0.000 2.376 91 L HA 0.708 5.048 4.340 0.000 0.000 0.275 91 L C -0.899 176.054 176.870 0.139 0.000 0.987 91 L CA 0.115 55.036 54.840 0.135 0.000 0.828 91 L CB 1.930 44.083 42.059 0.157 0.000 1.249 91 L HN 0.559 nan 8.230 nan 0.000 0.409 92 S N 5.745 121.507 115.700 0.104 0.000 2.472 92 S HA 0.731 5.201 4.470 0.000 0.000 0.303 92 S C -0.524 174.138 174.600 0.104 0.000 1.099 92 S CA -0.397 57.853 58.200 0.083 0.000 1.077 92 S CB 1.240 64.478 63.200 0.063 0.000 1.031 92 S HN 0.539 nan 8.310 nan 0.000 0.487 93 I N 2.404 123.036 120.570 0.104 0.000 2.410 93 I HA 0.412 4.582 4.170 0.000 0.000 0.286 93 I C 0.768 176.968 176.117 0.138 0.000 1.009 93 I CA -0.648 60.730 61.300 0.131 0.000 1.111 93 I CB 1.565 39.659 38.000 0.158 0.000 1.262 93 I HN 0.694 nan 8.210 nan 0.000 0.443 94 G N 3.376 112.266 108.800 0.150 0.000 2.503 94 G HA2 0.183 4.143 3.960 0.000 0.000 0.257 94 G HA3 0.183 4.143 3.960 0.000 0.000 0.257 94 G C 0.097 175.151 174.900 0.256 0.000 1.214 94 G CA -0.172 45.029 45.100 0.168 0.000 0.839 94 G HN 0.537 nan 8.290 nan 0.000 0.559 95 F N 1.623 121.624 119.950 0.085 0.000 2.059 95 F HA 0.186 4.714 4.527 0.000 0.000 0.289 95 F C 1.064 176.938 175.800 0.124 0.000 1.128 95 F CA 0.586 58.649 58.000 0.106 0.000 1.181 95 F CB -0.082 38.964 39.000 0.075 0.000 1.012 95 F HN 0.167 nan 8.300 nan 0.000 0.473 96 V N 1.344 121.207 119.914 -0.085 0.000 2.417 96 V HA 0.370 4.490 4.120 0.000 0.000 0.291 96 V C -0.622 175.450 176.094 -0.037 0.000 1.024 96 V CA -0.532 61.654 62.300 -0.191 0.000 0.861 96 V CB 1.321 32.976 31.823 -0.280 0.000 0.985 96 V HN 0.222 nan 8.190 nan 0.000 0.436 97 T N 4.719 119.258 114.554 -0.024 0.000 2.809 97 T HA 0.390 4.740 4.350 0.000 0.000 0.284 97 T C -0.620 174.055 174.700 -0.042 0.000 0.992 97 T CA -0.520 61.573 62.100 -0.013 0.000 0.957 97 T CB 1.472 70.342 68.868 0.003 0.000 0.942 97 T HN 0.471 nan 8.240 nan 0.000 0.439 98 Q N 2.564 122.341 119.800 -0.039 0.000 2.400 98 Q HA 0.461 4.801 4.340 0.000 0.000 0.255 98 Q C 0.335 176.303 176.000 -0.054 0.000 1.008 98 Q CA -0.216 55.559 55.803 -0.047 0.000 0.841 98 Q CB 1.657 30.374 28.738 -0.035 0.000 1.220 98 Q HN 0.924 nan 8.270 nan 0.000 0.474 99 S N 1.425 117.080 115.700 -0.076 0.000 3.853 99 S HA 0.443 4.913 4.470 0.000 0.000 0.186 99 S C 1.123 175.675 174.600 -0.080 0.000 0.956 99 S CA 0.290 58.441 58.200 -0.081 0.000 1.468 99 S CB -0.230 62.902 63.200 -0.113 0.000 0.854 99 S HN 0.416 nan 8.310 nan 0.000 0.807 100 A N -0.012 122.748 122.820 -0.100 0.000 2.178 100 A HA 0.452 4.773 4.320 0.000 0.000 0.211 100 A C 0.926 178.452 177.584 -0.097 0.000 1.157 100 A CA 0.587 52.565 52.037 -0.098 0.000 0.780 100 A CB -0.343 18.585 19.000 -0.120 0.000 0.828 100 A HN 0.595 nan 8.150 nan 0.000 0.476 101 Q N -1.047 118.691 119.800 -0.103 0.000 2.544 101 Q HA 0.521 4.861 4.340 0.000 0.000 0.291 101 Q C -0.924 175.029 176.000 -0.078 0.000 1.068 101 Q CA -0.657 55.092 55.803 -0.091 0.000 0.785 101 Q CB 1.459 30.134 28.738 -0.104 0.000 1.481 101 Q HN 0.217 nan 8.270 nan 0.000 0.430 102 K N 1.588 121.952 120.400 -0.060 0.000 2.213 102 K HA 0.455 4.775 4.320 0.000 0.000 0.270 102 K C -1.225 175.355 176.600 -0.033 0.000 1.002 102 K CA -0.401 55.856 56.287 -0.050 0.000 0.868 102 K CB 0.729 33.204 32.500 -0.043 0.000 1.093 102 K HN 0.601 nan 8.250 nan 0.000 0.454 103 N N 2.671 121.358 118.700 -0.022 0.000 2.342 103 N HA 0.295 5.035 4.740 0.000 0.000 0.293 103 N C -1.835 173.714 175.510 0.064 0.000 1.026 103 N CA -0.646 52.440 53.050 0.058 0.000 0.857 103 N CB 1.733 40.268 38.487 0.080 0.000 1.256 103 N HN 0.191 nan 8.380 nan 0.000 0.484 104 V N 3.244 123.237 119.914 0.131 0.000 2.350 104 V HA 0.771 4.891 4.120 0.000 0.000 0.285 104 V C 0.963 177.280 176.094 0.371 0.000 1.014 104 V CA 0.175 62.528 62.300 0.087 0.000 0.831 104 V CB 0.195 32.032 31.823 0.025 0.000 1.000 104 V HN 1.044 nan 8.190 nan 0.000 0.433 105 G N 4.273 113.296 108.800 0.370 0.000 2.697 105 G HA2 0.331 4.291 3.960 0.000 0.000 0.240 105 G HA3 0.331 4.291 3.960 0.000 0.000 0.240 105 G C -0.126 174.989 174.900 0.357 0.000 1.346 105 G CA 0.080 45.460 45.100 0.467 0.000 0.887 105 G HN 2.191 nan 8.290 nan 0.000 0.569 106 A N -1.005 121.851 122.820 0.060 0.000 2.590 106 A HA 0.828 5.148 4.320 0.000 0.000 0.296 106 A C -0.463 176.678 177.584 -0.739 0.000 1.050 106 A CA 0.700 52.317 52.037 -0.699 0.000 0.697 106 A CB 1.413 20.170 19.000 -0.404 0.000 1.277 106 A HN 1.692 nan 8.150 nan 0.000 0.411 107 R N 1.488 121.208 120.500 -1.300 0.000 2.439 107 R HA 0.753 5.093 4.340 0.000 0.000 0.310 107 R C -1.760 173.987 176.300 -0.922 0.000 0.955 107 R CA -0.452 55.129 56.100 -0.865 0.000 0.853 107 R CB 0.822 30.659 30.300 -0.772 0.000 1.171 107 R HN 0.692 nan 8.270 nan 0.000 0.449 108 L N 4.060 124.806 121.223 -0.795 0.000 2.341 108 L HA 0.596 4.936 4.340 0.000 0.000 0.267 108 L C -1.196 175.108 176.870 -0.943 0.000 1.009 108 L CA -1.098 53.286 54.840 -0.759 0.000 0.819 108 L CB 1.748 43.580 42.059 -0.378 0.000 1.323 108 L HN 0.533 nan 8.230 nan 0.000 0.425 109 Y N 0.983 121.144 120.300 -0.231 0.000 2.485 109 Y HA 0.546 5.096 4.550 0.000 0.000 0.345 109 Y C -0.384 175.406 175.900 -0.183 0.000 0.998 109 Y CA -0.977 56.955 58.100 -0.280 0.000 1.059 109 Y CB 1.749 39.996 38.460 -0.355 0.000 1.234 109 Y HN 0.276 nan 8.280 nan 0.000 0.461 110 L N 3.762 124.958 121.223 -0.044 0.000 2.290 110 L HA 0.468 4.808 4.340 0.000 0.000 0.284 110 L C -0.699 176.214 176.870 0.072 0.000 1.078 110 L CA -0.114 54.709 54.840 -0.029 0.000 0.815 110 L CB 0.225 42.229 42.059 -0.093 0.000 1.162 110 L HN 0.608 nan 8.230 nan 0.000 0.435 111 M N 4.222 123.856 119.600 0.057 0.000 2.423 111 M HA 0.395 4.875 4.480 0.000 0.000 0.335 111 M C 0.917 177.256 176.300 0.066 0.000 1.177 111 M CA -0.350 54.986 55.300 0.059 0.000 1.038 111 M CB 1.789 34.346 32.600 -0.072 0.000 1.641 111 M HN 0.799 nan 8.290 nan 0.000 0.455 112 A N 1.522 124.372 122.820 0.049 0.000 1.911 112 A HA 0.123 4.444 4.320 0.000 0.000 0.212 112 A C 0.930 178.538 177.584 0.040 0.000 1.189 112 A CA 1.254 53.327 52.037 0.059 0.000 0.639 112 A CB 0.054 19.069 19.000 0.025 0.000 0.839 112 A HN 0.845 nan 8.150 nan 0.000 0.449 113 S N -2.524 113.179 115.700 0.004 0.000 2.794 113 S HA 0.354 4.824 4.470 0.000 0.000 0.299 113 S C -0.084 174.514 174.600 -0.003 0.000 1.179 113 S CA -0.124 58.080 58.200 0.006 0.000 0.838 113 S CB 0.612 63.809 63.200 -0.004 0.000 1.206 113 S HN 0.134 nan 8.310 nan 0.000 0.523 114 D N 0.911 121.333 120.400 0.038 0.000 2.309 114 D HA -0.038 4.603 4.640 0.000 0.000 0.212 114 D C 1.157 177.494 176.300 0.062 0.000 0.968 114 D CA 1.931 55.998 54.000 0.111 0.000 0.882 114 D CB 0.016 40.875 40.800 0.097 0.000 0.918 114 D HN 0.787 nan 8.370 nan 0.000 0.503 115 T N -3.017 111.523 114.554 -0.023 0.000 3.043 115 T HA 0.119 4.469 4.350 0.000 0.000 0.272 115 T C 0.565 175.164 174.700 -0.169 0.000 0.990 115 T CA -0.366 61.692 62.100 -0.070 0.000 0.897 115 T CB 0.722 69.569 68.868 -0.035 0.000 1.111 115 T HN -0.009 nan 8.240 nan 0.000 0.529 116 T N -0.475 113.966 114.554 -0.189 0.000 2.900 116 T HA 0.675 5.025 4.350 0.000 0.000 0.303 116 T C -1.418 173.158 174.700 -0.206 0.000 1.142 116 T CA -0.817 61.138 62.100 -0.242 0.000 1.007 116 T CB 1.388 70.188 68.868 -0.114 0.000 1.156 116 T HN 0.059 nan 8.240 nan 0.000 0.490 117 Y N 0.863 121.123 120.300 -0.067 0.000 2.301 117 Y HA 0.576 5.126 4.550 0.000 0.000 0.325 117 Y C 0.774 176.631 175.900 -0.071 0.000 1.203 117 Y CA -0.891 57.165 58.100 -0.074 0.000 1.255 117 Y CB 0.896 39.298 38.460 -0.096 0.000 1.232 117 Y HN 0.678 nan 8.280 nan 0.000 0.501 118 Q N 2.598 122.461 119.800 0.106 0.000 2.296 118 Q HA 0.171 4.511 4.340 0.000 0.000 0.262 118 Q C -1.100 174.849 176.000 -0.086 0.000 0.981 118 Q CA -0.027 55.740 55.803 -0.060 0.000 0.905 118 Q CB 0.468 29.116 28.738 -0.149 0.000 1.186 118 Q HN 0.474 nan 8.270 nan 0.000 0.399 119 E N 3.605 123.710 120.200 -0.158 0.000 2.179 119 E HA 0.354 4.704 4.350 0.000 0.000 0.275 119 E C -0.949 175.495 176.600 -0.259 0.000 0.945 119 E CA -0.410 55.938 56.400 -0.087 0.000 0.792 119 E CB 1.013 30.686 29.700 -0.045 0.000 1.125 119 E HN 0.490 nan 8.360 nan 0.000 0.397 120 F N 0.203 120.042 119.950 -0.184 0.000 2.520 120 F HA 0.261 4.788 4.527 0.000 0.000 0.322 120 F C 0.549 176.183 175.800 -0.276 0.000 1.103 120 F CA -0.653 57.132 58.000 -0.359 0.000 0.926 120 F CB 1.987 40.580 39.000 -0.678 0.000 1.154 120 F HN 0.025 nan 8.300 nan 0.000 0.453 121 T N 4.912 119.501 114.554 0.059 0.000 2.753 121 T HA 0.339 4.690 4.350 0.000 0.000 0.297 121 T C 1.327 176.089 174.700 0.103 0.000 0.981 121 T CA -0.360 61.758 62.100 0.030 0.000 0.956 121 T CB 0.595 69.499 68.868 0.061 0.000 0.936 121 T HN 0.503 nan 8.240 nan 0.000 0.463 122 L N 2.619 123.753 121.223 -0.149 0.000 2.131 122 L HA 0.168 4.508 4.340 0.000 0.000 0.206 122 L C 1.068 177.887 176.870 -0.086 0.000 1.087 122 L CA 0.248 54.938 54.840 -0.249 0.000 0.767 122 L CB -0.226 41.264 42.059 -0.948 0.000 0.917 122 L HN 0.446 nan 8.230 nan 0.000 0.441 123 L N 1.312 122.496 121.223 -0.065 0.000 2.601 123 L HA 0.127 4.467 4.340 0.000 0.000 0.277 123 L C 1.150 178.073 176.870 0.088 0.000 1.219 123 L CA 1.338 56.209 54.840 0.052 0.000 0.915 123 L CB 0.244 42.315 42.059 0.019 0.000 1.160 123 L HN 0.368 nan 8.230 nan 0.000 0.494 124 G N 2.374 111.252 108.800 0.129 0.000 2.179 124 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 124 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 124 G C 0.450 175.394 174.900 0.074 0.000 0.977 124 G CA 0.300 45.455 45.100 0.091 0.000 0.641 124 G HN 0.670 nan 8.290 nan 0.000 0.533 125 N N 0.307 119.074 118.700 0.112 0.000 2.653 125 N HA 0.627 5.367 4.740 0.000 0.000 0.294 125 N C -0.404 175.214 175.510 0.179 0.000 1.305 125 N CA -0.012 53.049 53.050 0.019 0.000 0.827 125 N CB 1.516 39.905 38.487 -0.162 0.000 1.415 125 N HN 0.704 nan 8.380 nan 0.000 0.546 126 E N -0.495 119.752 120.200 0.079 0.000 2.367 126 E HA 0.498 4.848 4.350 0.000 0.000 0.273 126 E C -1.690 175.108 176.600 0.330 0.000 0.903 126 E CA -0.709 55.828 56.400 0.229 0.000 0.764 126 E CB 2.119 31.878 29.700 0.097 0.000 1.252 126 E HN 0.344 nan 8.360 nan 0.000 0.446 127 F N 1.637 121.761 119.950 0.291 0.000 2.493 127 F HA 0.522 5.049 4.527 0.000 0.000 0.329 127 F C -0.923 175.013 175.800 0.227 0.000 1.126 127 F CA -0.434 57.776 58.000 0.351 0.000 0.937 127 F CB 2.191 41.440 39.000 0.414 0.000 1.146 127 F HN 0.511 nan 8.300 nan 0.000 0.442 128 S N 6.360 121.916 115.700 -0.241 0.000 2.526 128 S HA 0.873 5.344 4.470 0.000 0.000 0.293 128 S C -1.336 173.162 174.600 -0.170 0.000 1.092 128 S CA -0.366 57.733 58.200 -0.168 0.000 0.980 128 S CB 0.919 64.031 63.200 -0.147 0.000 1.048 128 S HN 0.656 nan 8.310 nan 0.000 0.483 129 F N 0.620 120.450 119.950 -0.200 0.000 2.693 129 F HA 0.717 5.244 4.527 0.000 0.000 0.309 129 F C -1.461 174.295 175.800 -0.074 0.000 1.129 129 F CA -1.070 56.857 58.000 -0.121 0.000 0.948 129 F CB 0.589 39.572 39.000 -0.028 0.000 1.315 129 F HN 0.304 nan 8.300 nan 0.000 0.447 130 D N 1.370 121.813 120.400 0.070 0.000 2.181 130 D HA 0.657 5.297 4.640 0.000 0.000 0.248 130 D C -1.153 175.229 176.300 0.137 0.000 1.020 130 D CA -0.372 53.613 54.000 -0.025 0.000 0.891 130 D CB 2.412 43.226 40.800 0.023 0.000 1.187 130 D HN 0.658 nan 8.370 nan 0.000 0.443 131 V N 0.935 120.860 119.914 0.019 0.000 2.932 131 V HA 0.345 4.465 4.120 0.000 0.000 0.307 131 V C -1.919 174.188 176.094 0.022 0.000 1.147 131 V CA -0.708 61.636 62.300 0.073 0.000 0.951 131 V CB 2.520 34.433 31.823 0.150 0.000 1.031 131 V HN 0.469 nan 8.190 nan 0.000 0.426 132 D N 3.834 124.225 120.400 -0.014 0.000 2.453 132 D HA 0.358 4.998 4.640 0.000 0.000 0.238 132 D C 0.382 176.670 176.300 -0.021 0.000 1.088 132 D CA 0.015 54.006 54.000 -0.014 0.000 0.854 132 D CB 1.789 42.573 40.800 -0.026 0.000 1.076 132 D HN 0.546 nan 8.370 nan 0.000 0.533 133 V N 1.834 121.767 119.914 0.032 0.000 3.444 133 V HA 0.113 4.233 4.120 0.000 0.000 0.308 133 V C 1.728 177.796 176.094 -0.043 0.000 1.371 133 V CA 0.597 62.916 62.300 0.032 0.000 1.141 133 V CB -0.430 31.492 31.823 0.164 0.000 1.037 133 V HN 0.444 nan 8.190 nan 0.000 0.433 134 S N 0.565 116.231 115.700 -0.057 0.000 2.419 134 S HA -0.201 4.269 4.470 0.000 0.000 0.235 134 S C 1.597 176.151 174.600 -0.077 0.000 1.019 134 S CA 1.328 59.481 58.200 -0.078 0.000 0.982 134 S CB -0.491 62.670 63.200 -0.064 0.000 0.789 134 S HN 0.623 nan 8.310 nan 0.000 0.490 135 Q N 0.723 120.484 119.800 -0.065 0.000 2.222 135 Q HA 0.427 4.767 4.340 0.000 0.000 0.206 135 Q C -0.473 175.472 176.000 -0.092 0.000 0.877 135 Q CA 0.095 55.861 55.803 -0.063 0.000 0.958 135 Q CB 0.107 28.823 28.738 -0.037 0.000 1.075 135 Q HN 0.588 nan 8.270 nan 0.000 0.483 136 L N 3.545 124.700 121.223 -0.113 0.000 2.301 136 L HA 0.364 4.704 4.340 0.000 0.000 0.278 136 L C -2.112 174.651 176.870 -0.177 0.000 1.022 136 L CA -1.576 53.167 54.840 -0.161 0.000 0.854 136 L CB 1.238 43.211 42.059 -0.145 0.000 1.226 136 L HN -0.108 nan 8.230 nan 0.000 0.429 137 P HA 0.141 nan 4.420 nan 0.000 0.293 137 P C -0.263 176.908 177.300 -0.215 0.000 1.304 137 P CA -0.719 62.275 63.100 -0.177 0.000 0.767 137 P CB 0.853 32.466 31.700 -0.144 0.000 1.247 138 c N -0.843 117.639 118.600 -0.197 0.000 2.597 138 c HA 0.358 4.928 4.570 0.000 0.000 0.412 138 c C 1.966 175.913 174.090 -0.240 0.000 1.348 138 c CA 2.013 58.209 56.329 -0.222 0.000 1.769 138 c CB -1.275 41.126 42.510 -0.181 0.000 2.641 138 c HN 0.975 nan 8.230 nan 0.000 0.612 139 G N 2.182 110.807 108.800 -0.291 0.000 2.213 139 G HA2 -0.187 3.774 3.960 0.000 0.000 0.236 139 G HA3 -0.187 3.774 3.960 0.000 0.000 0.236 139 G C -0.095 174.595 174.900 -0.349 0.000 0.991 139 G CA 0.068 44.995 45.100 -0.287 0.000 0.629 139 G HN 0.635 nan 8.290 nan 0.000 0.517 140 L N 0.047 121.032 121.223 -0.398 0.000 2.334 140 L HA 0.719 5.060 4.340 0.000 0.000 0.270 140 L C -0.235 176.348 176.870 -0.478 0.000 1.018 140 L CA -1.164 53.400 54.840 -0.460 0.000 0.811 140 L CB 1.862 43.623 42.059 -0.497 0.000 1.271 140 L HN 0.128 nan 8.230 nan 0.000 0.443 141 N N 0.565 118.958 118.700 -0.512 0.000 2.558 141 N HA 0.310 5.050 4.740 0.000 0.000 0.285 141 N C -0.796 174.626 175.510 -0.147 0.000 1.112 141 N CA -0.316 52.453 53.050 -0.469 0.000 0.857 141 N CB 1.978 39.926 38.487 -0.897 0.000 1.376 141 N HN 0.704 nan 8.380 nan 0.000 0.526 142 G N 1.735 110.554 108.800 0.032 0.000 2.393 142 G HA2 0.628 4.588 3.960 0.000 0.000 0.311 142 G HA3 0.628 4.588 3.960 0.000 0.000 0.311 142 G C -0.471 174.743 174.900 0.523 0.000 1.067 142 G CA -0.359 44.910 45.100 0.281 0.000 1.000 142 G HN 0.641 nan 8.290 nan 0.000 0.422 143 A N 2.732 125.911 122.820 0.599 0.000 2.325 143 A HA 0.822 5.142 4.320 0.000 0.000 0.333 143 A C -0.758 177.088 177.584 0.437 0.000 1.155 143 A CA -0.718 51.671 52.037 0.586 0.000 0.814 143 A CB 1.615 20.962 19.000 0.579 0.000 1.206 143 A HN 0.952 nan 8.150 nan 0.000 0.482 144 L N 2.924 124.338 121.223 0.318 0.000 2.404 144 L HA 0.780 5.120 4.340 0.000 0.000 0.272 144 L C -1.430 175.476 176.870 0.059 0.000 0.980 144 L CA -0.566 54.148 54.840 -0.211 0.000 0.836 144 L CB 1.322 42.916 42.059 -0.775 0.000 1.238 144 L HN 0.901 nan 8.230 nan 0.000 0.408 145 Y N 2.217 122.317 120.300 -0.333 0.000 2.744 145 Y HA 0.711 5.261 4.550 0.000 0.000 0.330 145 Y C -1.960 173.673 175.900 -0.445 0.000 1.263 145 Y CA -1.863 56.123 58.100 -0.191 0.000 1.065 145 Y CB 0.961 39.446 38.460 0.042 0.000 1.306 145 Y HN 0.287 nan 8.280 nan 0.000 0.459 146 F N 1.292 121.242 119.950 0.000 0.000 2.532 146 F HA 0.739 5.266 4.527 0.000 0.000 0.321 146 F C -0.361 175.452 175.800 0.021 0.000 1.089 146 F CA -0.996 56.921 58.000 -0.139 0.000 0.926 146 F CB 2.464 41.335 39.000 -0.214 0.000 1.168 146 F HN 0.569 nan 8.300 nan 0.000 0.459 147 V N -1.080 118.897 119.914 0.104 0.000 2.962 147 V HA 0.564 4.684 4.120 0.000 0.000 0.313 147 V C -0.381 175.710 176.094 -0.005 0.000 1.099 147 V CA -0.983 61.352 62.300 0.059 0.000 0.971 147 V CB 1.648 33.458 31.823 -0.022 0.000 1.028 147 V HN 0.633 nan 8.190 nan 0.000 0.430 148 S N 4.005 119.692 115.700 -0.023 0.000 4.183 148 S HA 0.446 4.916 4.470 0.000 0.000 0.195 148 S C -0.040 174.525 174.600 -0.058 0.000 1.421 148 S CA -0.197 57.979 58.200 -0.041 0.000 0.920 148 S CB -0.906 62.270 63.200 -0.040 0.000 1.525 148 S HN 0.666 nan 8.310 nan 0.000 0.447 149 M N 1.623 121.174 119.600 -0.081 0.000 2.359 149 M HA 0.279 4.759 4.480 0.000 0.000 0.322 149 M C -0.075 176.217 176.300 -0.012 0.000 1.166 149 M CA -0.669 54.583 55.300 -0.081 0.000 1.067 149 M CB 0.671 33.150 32.600 -0.201 0.000 1.523 149 M HN 0.169 nan 8.290 nan 0.000 0.467 150 D N 0.893 121.316 120.400 0.037 0.000 2.341 150 D HA 0.182 4.822 4.640 0.000 0.000 0.245 150 D C 0.564 176.945 176.300 0.135 0.000 1.106 150 D CA 0.064 54.098 54.000 0.057 0.000 0.905 150 D CB 1.295 42.123 40.800 0.046 0.000 1.202 150 D HN 0.709 nan 8.370 nan 0.000 0.426 151 A N 1.967 124.838 122.820 0.085 0.000 2.019 151 A HA -0.179 4.142 4.320 0.000 0.000 0.219 151 A C 1.259 178.814 177.584 -0.048 0.000 1.164 151 A CA 1.424 53.513 52.037 0.087 0.000 0.644 151 A CB -0.183 18.828 19.000 0.019 0.000 0.805 151 A HN 0.594 nan 8.150 nan 0.000 0.449 152 D N -2.481 117.886 120.400 -0.055 0.000 2.340 152 D HA 0.290 4.930 4.640 0.000 0.000 0.217 152 D C 1.109 177.339 176.300 -0.115 0.000 1.081 152 D CA 0.681 54.606 54.000 -0.125 0.000 0.842 152 D CB -0.612 40.145 40.800 -0.073 0.000 0.934 152 D HN 0.684 nan 8.370 nan 0.000 0.511 153 G N -0.244 108.547 108.800 -0.015 0.000 2.162 153 G HA2 -0.149 3.811 3.960 0.000 0.000 0.260 153 G HA3 -0.149 3.811 3.960 0.000 0.000 0.260 153 G C 1.164 176.140 174.900 0.126 0.000 0.976 153 G CA 0.431 45.597 45.100 0.110 0.000 0.655 153 G HN 1.421 nan 8.290 nan 0.000 0.533 154 G N -2.580 106.281 108.800 0.101 0.000 2.179 154 G HA2 -0.123 3.837 3.960 0.000 0.000 0.220 154 G HA3 -0.123 3.837 3.960 0.000 0.000 0.220 154 G C 1.298 176.253 174.900 0.091 0.000 0.990 154 G CA 1.021 46.216 45.100 0.158 0.000 0.646 154 G HN 1.412 nan 8.290 nan 0.000 0.517 155 V N 2.004 121.939 119.914 0.034 0.000 2.324 155 V HA -0.231 3.889 4.120 0.000 0.000 0.250 155 V C 3.069 179.134 176.094 -0.049 0.000 1.060 155 V CA 3.306 65.609 62.300 0.005 0.000 1.042 155 V CB -0.742 31.073 31.823 -0.013 0.000 0.650 155 V HN 1.100 nan 8.190 nan 0.000 0.450 156 S N -0.313 115.336 115.700 -0.085 0.000 2.447 156 S HA -0.156 4.314 4.470 0.000 0.000 0.233 156 S C 1.817 176.301 174.600 -0.193 0.000 1.006 156 S CA 1.221 59.353 58.200 -0.113 0.000 0.957 156 S CB -0.283 62.859 63.200 -0.096 0.000 0.773 156 S HN 0.673 nan 8.310 nan 0.000 0.507 157 K N -0.419 119.771 120.400 -0.350 0.000 2.308 157 K HA 0.175 4.495 4.320 0.000 0.000 0.197 157 K C -0.682 175.482 176.600 -0.727 0.000 1.049 157 K CA 0.406 56.300 56.287 -0.656 0.000 0.991 157 K CB 0.224 32.057 32.500 -1.112 0.000 0.836 157 K HN 0.430 nan 8.250 nan 0.000 0.500 158 Y N 1.091 121.383 120.300 -0.015 0.000 2.646 158 Y HA 0.211 4.761 4.550 0.000 0.000 0.334 158 Y C -1.979 173.909 175.900 -0.021 0.000 1.004 158 Y CA -3.098 54.992 58.100 -0.016 0.000 1.301 158 Y CB 0.916 39.371 38.460 -0.009 0.000 1.093 158 Y HN -0.051 nan 8.280 nan 0.000 0.530 159 P HA -0.196 nan 4.420 nan 0.000 0.217 159 P C 1.157 178.471 177.300 0.023 0.000 1.148 159 P CA 1.920 65.035 63.100 0.024 0.000 0.828 159 P CB 0.049 31.753 31.700 0.006 0.000 0.783 160 T N -4.281 110.296 114.554 0.039 0.000 3.113 160 T HA -0.039 4.311 4.350 0.000 0.000 0.263 160 T C 0.960 175.657 174.700 -0.006 0.000 1.143 160 T CA 0.086 62.193 62.100 0.010 0.000 1.090 160 T CB -0.887 67.989 68.868 0.012 0.000 0.922 160 T HN 0.013 nan 8.240 nan 0.000 0.521 161 N N 2.485 121.201 118.700 0.026 0.000 2.500 161 N HA 0.161 4.901 4.740 0.000 0.000 0.236 161 N C 0.712 176.213 175.510 -0.016 0.000 1.022 161 N CA -0.107 52.943 53.050 -0.001 0.000 0.935 161 N CB 1.277 39.804 38.487 0.067 0.000 1.147 161 N HN 0.351 nan 8.380 nan 0.000 0.512 162 T N -0.247 114.271 114.554 -0.059 0.000 3.044 162 T HA 0.317 4.667 4.350 0.000 0.000 0.260 162 T C 1.364 176.033 174.700 -0.052 0.000 1.019 162 T CA 0.247 62.317 62.100 -0.050 0.000 0.921 162 T CB 0.257 69.089 68.868 -0.060 0.000 1.053 162 T HN 0.271 nan 8.240 nan 0.000 0.533 163 A N 1.761 124.533 122.820 -0.079 0.000 1.898 163 A HA 0.578 4.898 4.320 0.000 0.000 0.214 163 A C 1.855 179.518 177.584 0.133 0.000 1.183 163 A CA 0.955 52.970 52.037 -0.036 0.000 0.622 163 A CB -1.310 17.592 19.000 -0.164 0.000 0.824 163 A HN 1.367 nan 8.150 nan 0.000 0.444 164 G N -1.795 107.042 108.800 0.062 0.000 2.641 164 G HA2 0.055 4.015 3.960 0.000 0.000 0.254 164 G HA3 0.055 4.015 3.960 0.000 0.000 0.254 164 G C 1.142 176.047 174.900 0.008 0.000 1.315 164 G CA 0.942 46.060 45.100 0.029 0.000 0.907 164 G HN 1.500 nan 8.290 nan 0.000 0.572 165 A N -0.478 122.225 122.820 -0.194 0.000 1.978 165 A HA -0.054 4.266 4.320 0.000 0.000 0.220 165 A C 2.283 179.729 177.584 -0.230 0.000 1.170 165 A CA 2.759 54.490 52.037 -0.511 0.000 0.636 165 A CB -0.492 17.835 19.000 -1.122 0.000 0.810 165 A HN 1.100 nan 8.150 nan 0.000 0.448 166 K N -1.770 118.569 120.400 -0.102 0.000 2.152 166 K HA -0.175 4.145 4.320 0.000 0.000 0.206 166 K C 0.532 177.041 176.600 -0.152 0.000 1.048 166 K CA 1.629 57.889 56.287 -0.044 0.000 0.933 166 K CB -0.229 32.250 32.500 -0.035 0.000 0.721 166 K HN 0.608 nan 8.250 nan 0.000 0.447 167 Y N -0.419 119.956 120.300 0.125 0.000 2.607 167 Y HA 0.259 4.809 4.550 0.000 0.000 0.266 167 Y C 0.769 176.770 175.900 0.167 0.000 1.178 167 Y CA 0.058 58.241 58.100 0.139 0.000 1.226 167 Y CB 1.152 39.645 38.460 0.055 0.000 1.144 167 Y HN 0.219 nan 8.280 nan 0.000 0.528 168 G N 1.756 110.726 108.800 0.283 0.000 2.295 168 G HA2 -0.299 3.661 3.960 0.000 0.000 0.287 168 G HA3 -0.299 3.661 3.960 0.000 0.000 0.287 168 G C 0.245 175.355 174.900 0.351 0.000 1.055 168 G CA 0.502 45.843 45.100 0.401 0.000 0.922 168 G HN 0.437 nan 8.290 nan 0.000 0.503 169 T N -3.365 111.348 114.554 0.266 0.000 2.881 169 T HA 0.740 5.090 4.350 0.000 0.000 0.278 169 T C 1.511 176.337 174.700 0.209 0.000 0.982 169 T CA 0.521 62.750 62.100 0.215 0.000 0.989 169 T CB 2.029 70.981 68.868 0.140 0.000 1.058 169 T HN 2.063 nan 8.240 nan 0.000 0.529 170 G N -0.362 108.549 108.800 0.184 0.000 2.157 170 G HA2 -0.244 3.716 3.960 0.000 0.000 0.239 170 G HA3 -0.244 3.716 3.960 0.000 0.000 0.239 170 G C -0.160 174.800 174.900 0.099 0.000 0.982 170 G CA 0.036 45.224 45.100 0.148 0.000 0.650 170 G HN 1.097 nan 8.290 nan 0.000 0.527 171 Y N 1.508 121.811 120.300 0.005 0.000 2.683 171 Y HA 0.345 4.895 4.550 0.000 0.000 0.340 171 Y C 1.033 176.953 175.900 0.033 0.000 1.245 171 Y CA 0.249 58.348 58.100 -0.003 0.000 1.485 171 Y CB 0.389 38.928 38.460 0.131 0.000 1.328 171 Y HN 0.966 nan 8.280 nan 0.000 0.603 172 c N 4.044 122.138 118.600 -0.844 0.000 3.285 172 c HA 0.827 5.397 4.570 0.000 0.000 0.325 172 c C -1.414 172.203 174.090 -0.788 0.000 1.304 172 c CA -0.613 55.357 56.329 -0.598 0.000 1.319 172 c CB 1.143 43.503 42.510 -0.250 0.000 1.640 172 c HN 0.988 nan 8.230 nan 0.000 0.477 173 D N -0.356 119.787 120.400 -0.428 0.000 2.692 173 D HA 0.431 5.071 4.640 0.000 0.000 0.303 173 D C 0.579 176.790 176.300 -0.149 0.000 1.278 173 D CA 0.233 54.083 54.000 -0.251 0.000 0.852 173 D CB 0.741 41.438 40.800 -0.170 0.000 1.375 173 D HN 0.929 nan 8.370 nan 0.000 0.453 174 S N -1.207 114.402 115.700 -0.153 0.000 2.515 174 S HA -0.142 4.328 4.470 0.000 0.000 0.231 174 S C 1.078 175.597 174.600 -0.135 0.000 0.987 174 S CA 0.576 58.700 58.200 -0.126 0.000 0.936 174 S CB -0.367 62.738 63.200 -0.158 0.000 0.766 174 S HN 0.422 nan 8.310 nan 0.000 0.528 175 Q N 0.174 119.873 119.800 -0.168 0.000 2.432 175 Q HA 0.206 4.546 4.340 0.000 0.000 0.205 175 Q C 0.665 176.608 176.000 -0.095 0.000 0.945 175 Q CA 0.179 55.892 55.803 -0.149 0.000 0.924 175 Q CB -0.946 27.691 28.738 -0.168 0.000 1.016 175 Q HN 0.696 nan 8.270 nan 0.000 0.503 176 c N 2.343 120.899 118.600 -0.074 0.000 3.896 176 c HA -0.106 4.464 4.570 0.000 0.000 0.300 176 c C -2.081 171.999 174.090 -0.016 0.000 1.322 176 c CA -0.974 55.330 56.329 -0.042 0.000 2.130 176 c CB -2.063 40.428 42.510 -0.032 0.000 1.363 176 c HN 0.334 nan 8.230 nan 0.000 0.642 177 P HA 0.057 nan 4.420 nan 0.000 0.260 177 P C 0.527 177.867 177.300 0.066 0.000 1.185 177 P CA 0.934 64.066 63.100 0.053 0.000 0.763 177 P CB 0.421 32.196 31.700 0.126 0.000 0.776 178 R N 2.126 122.653 120.500 0.045 0.000 2.334 178 R HA 0.021 4.361 4.340 0.000 0.000 0.216 178 R C 1.284 177.593 176.300 0.016 0.000 0.905 178 R CA 0.267 56.385 56.100 0.031 0.000 1.064 178 R CB 0.074 30.364 30.300 -0.016 0.000 1.046 178 R HN 0.549 nan 8.270 nan 0.000 0.508 179 D N 0.443 120.851 120.400 0.013 0.000 2.349 179 D HA -0.063 4.577 4.640 0.000 0.000 0.224 179 D C 0.396 176.783 176.300 0.146 0.000 1.029 179 D CA 0.106 54.103 54.000 -0.005 0.000 0.879 179 D CB 0.138 40.901 40.800 -0.062 0.000 0.906 179 D HN 0.133 nan 8.370 nan 0.000 0.528 180 L N 0.923 122.247 121.223 0.167 0.000 2.455 180 L HA 0.107 4.447 4.340 0.000 0.000 0.272 180 L C 1.677 178.666 176.870 0.200 0.000 1.174 180 L CA -0.202 54.746 54.840 0.180 0.000 0.869 180 L CB 0.869 43.047 42.059 0.197 0.000 1.130 180 L HN -0.230 nan 8.230 nan 0.000 0.474 181 K N 2.640 123.096 120.400 0.093 0.000 2.167 181 K HA 0.089 4.409 4.320 0.000 0.000 0.203 181 K C -0.402 176.025 176.600 -0.288 0.000 1.052 181 K CA 1.034 57.284 56.287 -0.062 0.000 0.956 181 K CB 0.185 32.502 32.500 -0.305 0.000 0.735 181 K HN 0.247 nan 8.250 nan 0.000 0.451 182 F N 0.503 120.529 119.950 0.126 0.000 2.539 182 F HA 0.450 4.977 4.527 0.000 0.000 0.318 182 F C -0.536 175.285 175.800 0.036 0.000 1.135 182 F CA -0.871 57.166 58.000 0.063 0.000 0.915 182 F CB 1.474 40.505 39.000 0.052 0.000 1.176 182 F HN -0.259 nan 8.300 nan 0.000 0.440 183 I N 3.281 123.919 120.570 0.114 0.000 2.534 183 I HA 0.299 4.469 4.170 0.000 0.000 0.288 183 I C -0.704 175.308 176.117 -0.174 0.000 1.077 183 I CA -0.954 60.343 61.300 -0.005 0.000 1.051 183 I CB 1.880 39.871 38.000 -0.014 0.000 1.234 183 I HN 0.575 nan 8.210 nan 0.000 0.425 184 N N 4.334 122.813 118.700 -0.369 0.000 2.740 184 N HA -0.183 4.557 4.740 0.000 0.000 0.248 184 N C 0.810 176.033 175.510 -0.478 0.000 1.062 184 N CA 1.488 53.965 53.050 -0.955 0.000 0.704 184 N CB -1.087 36.780 38.487 -1.033 0.000 0.968 184 N HN 1.188 nan 8.380 nan 0.000 0.547 185 G N -1.749 106.973 108.800 -0.131 0.000 2.168 185 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 185 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 185 G C -0.094 174.827 174.900 0.035 0.000 0.977 185 G CA 0.860 45.968 45.100 0.013 0.000 0.659 185 G HN 0.597 nan 8.290 nan 0.000 0.533 186 Q N -0.765 119.051 119.800 0.028 0.000 2.451 186 Q HA 0.748 5.088 4.340 0.000 0.000 0.281 186 Q C 0.308 176.335 176.000 0.046 0.000 1.099 186 Q CA -0.428 55.389 55.803 0.024 0.000 0.806 186 Q CB 2.048 30.725 28.738 -0.102 0.000 1.419 186 Q HN 0.680 nan 8.270 nan 0.000 0.427 187 A N 0.950 123.687 122.820 -0.138 0.000 2.280 187 A HA 0.229 4.549 4.320 0.000 0.000 0.268 187 A C 0.195 177.511 177.584 -0.446 0.000 1.111 187 A CA -0.055 51.618 52.037 -0.605 0.000 0.814 187 A CB 0.146 18.563 19.000 -0.972 0.000 1.093 187 A HN 0.716 nan 8.150 nan 0.000 0.498 188 N N -0.292 118.129 118.700 -0.465 0.000 2.401 188 N HA 0.101 4.841 4.740 0.000 0.000 0.264 188 N C 0.591 176.014 175.510 -0.145 0.000 1.238 188 N CA 0.250 53.233 53.050 -0.113 0.000 0.889 188 N CB 0.438 39.014 38.487 0.148 0.000 1.196 188 N HN 0.320 nan 8.380 nan 0.000 0.511 189 V N -0.150 119.348 119.914 -0.694 0.000 2.548 189 V HA 0.050 4.170 4.120 0.000 0.000 0.249 189 V C 0.394 176.362 176.094 -0.210 0.000 1.055 189 V CA 1.193 62.982 62.300 -0.851 0.000 1.065 189 V CB -0.162 30.829 31.823 -1.388 0.000 0.681 189 V HN 0.318 nan 8.190 nan 0.000 0.462 190 E N 0.083 120.206 120.200 -0.128 0.000 2.351 190 E HA 0.383 4.733 4.350 0.000 0.000 0.266 190 E C 1.059 177.705 176.600 0.076 0.000 1.031 190 E CA 0.605 56.999 56.400 -0.010 0.000 0.911 190 E CB 0.416 30.117 29.700 0.001 0.000 0.986 190 E HN 0.571 nan 8.360 nan 0.000 0.446 191 G N 3.676 112.524 108.800 0.080 0.000 2.159 191 G HA2 -0.275 3.685 3.960 0.000 0.000 0.256 191 G HA3 -0.275 3.685 3.960 0.000 0.000 0.256 191 G C -0.147 174.835 174.900 0.136 0.000 0.977 191 G CA -0.284 44.859 45.100 0.071 0.000 0.652 191 G HN 0.667 nan 8.290 nan 0.000 0.531 192 W N 1.810 123.118 121.300 0.014 0.000 2.322 192 W HA 0.426 5.086 4.660 0.000 0.000 0.328 192 W C -0.428 176.119 176.519 0.048 0.000 1.395 192 W CA 0.569 57.958 57.345 0.073 0.000 1.267 192 W CB 0.505 30.090 29.460 0.208 0.000 1.259 192 W HN 0.177 nan 8.180 nan 0.000 0.560 193 E N 7.004 126.939 120.200 -0.441 0.000 2.182 193 E HA 0.283 4.633 4.350 0.000 0.000 0.258 193 E C -2.317 173.951 176.600 -0.553 0.000 0.879 193 E CA -1.916 54.282 56.400 -0.336 0.000 0.754 193 E CB 1.804 31.332 29.700 -0.287 0.000 1.162 193 E HN 0.132 nan 8.360 nan 0.000 0.419 194 P HA 0.045 nan 4.420 nan 0.000 0.271 194 P C -0.422 176.762 177.300 -0.195 0.000 1.218 194 P CA -0.000 63.008 63.100 -0.153 0.000 0.780 194 P CB 0.651 32.370 31.700 0.031 0.000 0.901 195 S N 1.156 116.741 115.700 -0.192 0.000 2.549 195 S HA 0.058 4.528 4.470 0.000 0.000 0.279 195 S C 1.353 175.910 174.600 -0.072 0.000 1.321 195 S CA -0.124 57.976 58.200 -0.166 0.000 1.054 195 S CB 0.189 63.281 63.200 -0.180 0.000 0.899 195 S HN 0.344 nan 8.310 nan 0.000 0.497 196 S N 2.367 118.046 115.700 -0.036 0.000 2.453 196 S HA -0.084 4.386 4.470 0.000 0.000 0.231 196 S C 1.694 176.319 174.600 0.042 0.000 1.005 196 S CA 0.827 59.031 58.200 0.007 0.000 0.949 196 S CB -0.175 63.038 63.200 0.022 0.000 0.774 196 S HN 0.872 nan 8.310 nan 0.000 0.510 197 N N 0.261 119.007 118.700 0.075 0.000 2.171 197 N HA 0.080 4.820 4.740 0.000 0.000 0.212 197 N C -0.568 175.043 175.510 0.169 0.000 1.184 197 N CA -0.055 53.088 53.050 0.155 0.000 0.888 197 N CB -0.025 38.608 38.487 0.242 0.000 1.038 197 N HN 0.097 nan 8.380 nan 0.000 0.517 198 N N 0.575 119.269 118.700 -0.010 0.000 2.519 198 N HA 0.384 5.124 4.740 0.000 0.000 0.286 198 N C 0.012 175.453 175.510 -0.115 0.000 1.079 198 N CA -0.255 52.688 53.050 -0.179 0.000 0.878 198 N CB 1.971 40.118 38.487 -0.567 0.000 1.375 198 N HN 0.109 nan 8.380 nan 0.000 0.514 199 A N 3.080 125.861 122.820 -0.065 0.000 2.178 199 A HA -0.072 4.248 4.320 0.000 0.000 0.218 199 A C 1.054 178.603 177.584 -0.060 0.000 1.157 199 A CA 1.076 53.084 52.037 -0.049 0.000 0.689 199 A CB -0.051 18.931 19.000 -0.031 0.000 0.787 199 A HN 0.682 nan 8.150 nan 0.000 0.465 200 N N -0.782 117.873 118.700 -0.076 0.000 2.184 200 N HA 0.058 4.798 4.740 0.000 0.000 0.206 200 N C 0.235 175.771 175.510 0.043 0.000 1.151 200 N CA 0.997 54.029 53.050 -0.030 0.000 0.878 200 N CB 0.747 39.195 38.487 -0.065 0.000 1.014 200 N HN 0.627 nan 8.380 nan 0.000 0.512 201 T N -2.945 111.599 114.554 -0.016 0.000 2.887 201 T HA 0.862 5.212 4.350 0.000 0.000 0.292 201 T C 0.150 174.830 174.700 -0.034 0.000 1.087 201 T CA -0.809 61.295 62.100 0.007 0.000 1.009 201 T CB 2.650 71.414 68.868 -0.174 0.000 1.203 201 T HN 0.020 nan 8.240 nan 0.000 0.518 202 G N -0.198 108.469 108.800 -0.221 0.000 2.619 202 G HA2 0.593 4.553 3.960 0.000 0.000 0.305 202 G HA3 0.593 4.553 3.960 0.000 0.000 0.305 202 G C -2.016 172.217 174.900 -1.111 0.000 1.330 202 G CA -0.816 43.785 45.100 -0.830 0.000 0.789 202 G HN 0.742 nan 8.290 nan 0.000 0.487 203 I N 1.193 121.010 120.570 -1.256 0.000 2.466 203 I HA 0.540 4.710 4.170 0.000 0.000 0.289 203 I C 0.862 176.571 176.117 -0.680 0.000 1.026 203 I CA -0.486 60.341 61.300 -0.789 0.000 1.078 203 I CB 0.903 38.552 38.000 -0.585 0.000 1.249 203 I HN 0.705 nan 8.210 nan 0.000 0.429 204 G N 3.210 111.870 108.800 -0.233 0.000 2.557 204 G HA2 0.481 4.441 3.960 0.000 0.000 0.302 204 G HA3 0.481 4.441 3.960 0.000 0.000 0.302 204 G C 0.796 175.717 174.900 0.035 0.000 1.311 204 G CA -0.158 45.039 45.100 0.162 0.000 1.030 204 G HN 0.702 nan 8.290 nan 0.000 0.509 205 G N -1.990 106.844 108.800 0.057 0.000 2.813 205 G HA2 0.253 4.213 3.960 0.000 0.000 0.209 205 G HA3 0.253 4.213 3.960 0.000 0.000 0.209 205 G C 0.363 175.063 174.900 -0.334 0.000 1.150 205 G CA 0.323 45.350 45.100 -0.122 0.000 0.785 205 G HN 0.553 nan 8.290 nan 0.000 0.535 206 H N -2.025 117.057 119.070 0.020 0.000 2.747 206 H HA 0.613 5.169 4.556 0.000 0.000 0.371 206 H C 0.251 175.588 175.328 0.015 0.000 1.161 206 H CA 0.056 56.107 56.048 0.005 0.000 1.167 206 H CB 2.139 31.895 29.762 -0.010 0.000 1.732 206 H HN 0.184 nan 8.280 nan 0.000 0.544 207 G N -0.496 108.378 108.800 0.124 0.000 2.714 207 G HA2 0.457 4.417 3.960 0.000 0.000 0.292 207 G HA3 0.457 4.417 3.960 0.000 0.000 0.292 207 G C -1.208 173.727 174.900 0.058 0.000 1.308 207 G CA -0.734 44.410 45.100 0.074 0.000 0.964 207 G HN 0.484 nan 8.290 nan 0.000 0.484 208 S N -0.980 114.740 115.700 0.033 0.000 2.733 208 S HA 0.499 4.969 4.470 0.000 0.000 0.307 208 S C -0.307 174.268 174.600 -0.042 0.000 1.127 208 S CA -0.653 57.547 58.200 0.001 0.000 1.097 208 S CB -0.328 62.877 63.200 0.009 0.000 1.003 208 S HN 0.731 nan 8.310 nan 0.000 0.477 209 c N 3.976 122.557 118.600 -0.032 0.000 2.364 209 c HA 0.958 5.529 4.570 0.000 0.000 0.356 209 c C 0.420 174.481 174.090 -0.050 0.000 1.201 209 c CA -0.746 55.556 56.329 -0.044 0.000 2.227 209 c CB -0.634 41.867 42.510 -0.015 0.000 2.387 209 c HN 1.076 nan 8.230 nan 0.000 0.546 210 c N -0.116 118.452 118.600 -0.054 0.000 3.197 210 c HA 0.576 5.146 4.570 0.000 0.000 0.343 210 c C -0.403 173.691 174.090 0.007 0.000 1.291 210 c CA -0.711 55.600 56.329 -0.031 0.000 1.191 210 c CB 0.027 42.502 42.510 -0.057 0.000 1.444 210 c HN 0.829 nan 8.230 nan 0.000 0.468 211 S N 1.103 116.833 115.700 0.049 0.000 2.568 211 S HA 0.427 4.897 4.470 0.000 0.000 0.282 211 S C -0.255 174.457 174.600 0.186 0.000 1.338 211 S CA 0.213 58.503 58.200 0.149 0.000 1.045 211 S CB 0.321 63.584 63.200 0.106 0.000 0.873 211 S HN 0.872 nan 8.310 nan 0.000 0.516 212 E N 1.037 121.445 120.200 0.346 0.000 2.290 212 E HA 0.427 4.778 4.350 0.000 0.000 0.274 212 E C -1.618 175.304 176.600 0.538 0.000 0.889 212 E CA -0.693 55.914 56.400 0.345 0.000 0.760 212 E CB 1.074 30.852 29.700 0.130 0.000 1.206 212 E HN 0.433 nan 8.360 nan 0.000 0.419 213 M N 4.526 124.448 119.600 0.538 0.000 2.023 213 M HA 0.321 4.801 4.480 0.000 0.000 0.325 213 M C -1.698 174.889 176.300 0.478 0.000 0.963 213 M CA -0.539 55.097 55.300 0.561 0.000 0.928 213 M CB 0.918 33.878 32.600 0.601 0.000 1.429 213 M HN 0.253 nan 8.290 nan 0.000 0.404 214 D N 6.147 126.786 120.400 0.399 0.000 2.453 214 D HA 0.191 4.831 4.640 0.000 0.000 0.223 214 D C 1.254 177.776 176.300 0.371 0.000 1.183 214 D CA 0.151 54.364 54.000 0.355 0.000 0.933 214 D CB 0.631 41.592 40.800 0.269 0.000 1.038 214 D HN 0.691 nan 8.370 nan 0.000 0.513 215 I N 0.425 121.251 120.570 0.427 0.000 2.315 215 I HA -0.074 4.096 4.170 0.000 0.000 0.248 215 I C 0.840 177.322 176.117 0.608 0.000 1.117 215 I CA 0.851 62.434 61.300 0.471 0.000 1.404 215 I CB 0.372 38.646 38.000 0.457 0.000 1.071 215 I HN 0.336 nan 8.210 nan 0.000 0.419 216 W N 2.085 123.563 121.300 0.296 0.000 3.036 216 W HA 0.359 5.019 4.660 0.000 0.000 0.337 216 W C -1.444 175.254 176.519 0.299 0.000 1.055 216 W CA -0.501 57.045 57.345 0.335 0.000 1.248 216 W CB 1.511 31.269 29.460 0.495 0.000 1.335 216 W HN -0.105 nan 8.180 nan 0.000 0.446 217 E N 4.065 124.217 120.200 -0.080 0.000 2.255 217 E HA 0.661 5.011 4.350 0.000 0.000 0.256 217 E C -0.649 175.687 176.600 -0.441 0.000 0.887 217 E CA -0.289 56.071 56.400 -0.067 0.000 0.782 217 E CB 1.994 31.795 29.700 0.168 0.000 1.214 217 E HN 0.432 nan 8.360 nan 0.000 0.417 218 A N 3.303 125.834 122.820 -0.481 0.000 2.586 218 A HA 0.702 5.022 4.320 0.000 0.000 0.290 218 A C -1.411 176.021 177.584 -0.253 0.000 1.086 218 A CA -0.893 50.823 52.037 -0.534 0.000 0.665 218 A CB 1.506 19.861 19.000 -1.076 0.000 1.279 218 A HN 0.659 nan 8.150 nan 0.000 0.423 219 N N -1.688 116.908 118.700 -0.173 0.000 3.418 219 N HA 0.413 5.153 4.740 0.000 0.000 0.316 219 N C 0.468 175.954 175.510 -0.041 0.000 1.601 219 N CA 0.100 53.078 53.050 -0.120 0.000 0.805 219 N CB 0.314 38.669 38.487 -0.221 0.000 1.873 219 N HN 0.763 nan 8.380 nan 0.000 0.615 220 S N -1.272 114.354 115.700 -0.124 0.000 2.555 220 S HA 0.080 4.551 4.470 0.000 0.000 0.230 220 S C 1.038 175.458 174.600 -0.300 0.000 0.978 220 S CA 0.262 58.334 58.200 -0.214 0.000 0.934 220 S CB -0.482 62.591 63.200 -0.211 0.000 0.766 220 S HN 0.483 nan 8.310 nan 0.000 0.533 221 I N 0.586 121.040 120.570 -0.194 0.000 2.947 221 I HA 0.269 4.439 4.170 0.000 0.000 0.263 221 I C 0.652 176.732 176.117 -0.062 0.000 1.130 221 I CA 0.450 61.625 61.300 -0.208 0.000 1.448 221 I CB -0.893 36.966 38.000 -0.234 0.000 1.222 221 I HN 0.232 nan 8.210 nan 0.000 0.453 222 S N 0.168 115.851 115.700 -0.029 0.000 2.618 222 S HA 0.580 5.050 4.470 0.000 0.000 0.277 222 S C -0.978 173.471 174.600 -0.252 0.000 1.138 222 S CA -0.673 57.482 58.200 -0.075 0.000 0.844 222 S CB 2.920 65.977 63.200 -0.239 0.000 1.127 222 S HN 0.308 nan 8.310 nan 0.000 0.474 223 E N -0.283 119.646 120.200 -0.452 0.000 2.366 223 E HA 0.829 5.179 4.350 0.000 0.000 0.278 223 E C -1.239 175.178 176.600 -0.304 0.000 0.923 223 E CA -1.112 54.901 56.400 -0.645 0.000 0.761 223 E CB 1.572 30.534 29.700 -1.230 0.000 1.231 223 E HN 0.704 nan 8.360 nan 0.000 0.443 224 A N 1.859 124.553 122.820 -0.209 0.000 2.475 224 A HA 0.737 5.058 4.320 0.000 0.000 0.301 224 A C -1.817 175.842 177.584 0.124 0.000 1.059 224 A CA -0.902 51.157 52.037 0.037 0.000 0.710 224 A CB 1.488 20.553 19.000 0.109 0.000 1.288 224 A HN 0.668 nan 8.150 nan 0.000 0.408 225 L N 1.339 122.682 121.223 0.199 0.000 2.325 225 L HA 0.849 5.190 4.340 0.000 0.000 0.281 225 L C -0.840 176.128 176.870 0.164 0.000 1.004 225 L CA 0.381 55.346 54.840 0.209 0.000 0.823 225 L CB 1.946 44.106 42.059 0.168 0.000 1.236 225 L HN 0.623 nan 8.230 nan 0.000 0.415 226 T N 5.803 120.443 114.554 0.142 0.000 3.170 226 T HA 0.464 4.814 4.350 0.000 0.000 0.315 226 T C -2.902 171.755 174.700 -0.072 0.000 0.967 226 T CA -0.800 61.305 62.100 0.008 0.000 1.024 226 T CB 1.679 70.544 68.868 -0.004 0.000 1.018 226 T HN 0.341 nan 8.240 nan 0.000 0.449 227 P HA 0.400 nan 4.420 nan 0.000 0.288 227 P C -0.867 176.192 177.300 -0.401 0.000 1.267 227 P CA -0.556 62.242 63.100 -0.503 0.000 0.815 227 P CB 0.612 31.828 31.700 -0.807 0.000 0.989 228 H N 2.805 121.773 119.070 -0.170 0.000 2.991 228 H HA 0.296 4.852 4.556 0.000 0.000 0.304 228 H C -2.392 173.066 175.328 0.216 0.000 1.040 228 H CA -1.823 54.287 56.048 0.104 0.000 1.410 228 H CB 1.634 31.465 29.762 0.116 0.000 1.529 228 H HN 0.283 nan 8.280 nan 0.000 0.509 229 P HA 0.225 nan 4.420 nan 0.000 0.276 229 P C -0.280 177.116 177.300 0.159 0.000 1.252 229 P CA -0.373 62.884 63.100 0.261 0.000 0.802 229 P CB 1.215 32.932 31.700 0.029 0.000 1.035 230 c N -0.134 118.537 118.600 0.118 0.000 2.888 230 c HA 0.321 4.891 4.570 0.000 0.000 0.308 230 c C 1.944 176.057 174.090 0.038 0.000 1.213 230 c CA -0.040 56.331 56.329 0.069 0.000 1.461 230 c CB 1.298 43.845 42.510 0.062 0.000 1.934 230 c HN 0.717 nan 8.230 nan 0.000 0.474 231 T N -1.566 113.003 114.554 0.024 0.000 2.962 231 T HA -0.044 4.306 4.350 0.000 0.000 0.270 231 T C 0.622 175.327 174.700 0.010 0.000 1.088 231 T CA 1.332 63.439 62.100 0.012 0.000 1.127 231 T CB -0.298 68.576 68.868 0.010 0.000 0.883 231 T HN 0.678 nan 8.240 nan 0.000 0.493 232 T N 1.650 116.212 114.554 0.013 0.000 2.791 232 T HA 0.496 4.846 4.350 0.000 0.000 0.288 232 T C 1.200 175.905 174.700 0.008 0.000 0.999 232 T CA -0.631 61.475 62.100 0.009 0.000 0.952 232 T CB 1.876 70.752 68.868 0.012 0.000 0.938 232 T HN -0.051 nan 8.240 nan 0.000 0.444 233 V N 3.050 122.962 119.914 -0.003 0.000 2.261 233 V HA 0.009 4.129 4.120 0.000 0.000 0.246 233 V C 1.887 177.972 176.094 -0.015 0.000 1.047 233 V CA 1.946 64.237 62.300 -0.013 0.000 1.015 233 V CB -0.849 30.952 31.823 -0.037 0.000 0.642 233 V HN 0.916 nan 8.190 nan 0.000 0.446 234 G N -1.328 107.464 108.800 -0.014 0.000 2.543 234 G HA2 0.293 4.253 3.960 0.000 0.000 0.290 234 G HA3 0.293 4.253 3.960 0.000 0.000 0.290 234 G C -0.364 174.534 174.900 -0.003 0.000 1.310 234 G CA -0.295 44.798 45.100 -0.013 0.000 1.025 234 G HN 0.181 nan 8.290 nan 0.000 0.502 235 Q N 0.197 119.997 119.800 0.001 0.000 2.263 235 Q HA 0.082 4.422 4.340 0.000 0.000 0.289 235 Q C -0.521 175.506 176.000 0.044 0.000 1.061 235 Q CA 0.797 56.607 55.803 0.012 0.000 0.927 235 Q CB 0.483 29.238 28.738 0.028 0.000 1.154 235 Q HN 0.637 nan 8.270 nan 0.000 0.378 236 E N 4.418 124.636 120.200 0.030 0.000 2.321 236 E HA 0.290 4.640 4.350 0.000 0.000 0.281 236 E C -1.153 175.462 176.600 0.025 0.000 0.910 236 E CA -0.549 55.877 56.400 0.042 0.000 0.770 236 E CB 1.416 31.136 29.700 0.034 0.000 1.225 236 E HN 0.740 nan 8.360 nan 0.000 0.417 237 I N 4.037 124.620 120.570 0.022 0.000 2.696 237 I HA 0.188 4.358 4.170 0.000 0.000 0.284 237 I C -0.053 176.099 176.117 0.059 0.000 1.129 237 I CA -0.161 61.152 61.300 0.021 0.000 1.410 237 I CB 0.174 38.155 38.000 -0.031 0.000 1.399 237 I HN 0.738 nan 8.210 nan 0.000 0.579 238 c N 4.584 123.235 118.600 0.084 0.000 2.848 238 c HA 0.686 5.256 4.570 0.000 0.000 0.317 238 c C -0.460 173.688 174.090 0.096 0.000 1.260 238 c CA -0.840 55.532 56.329 0.071 0.000 1.656 238 c CB 1.311 43.838 42.510 0.028 0.000 2.174 238 c HN 0.871 nan 8.230 nan 0.000 0.479 239 E N 0.485 120.694 120.200 0.015 0.000 2.218 239 E HA 0.502 4.852 4.350 0.000 0.000 0.263 239 E C 0.783 177.300 176.600 -0.138 0.000 0.879 239 E CA 0.550 56.872 56.400 -0.131 0.000 0.762 239 E CB 1.462 31.113 29.700 -0.083 0.000 1.166 239 E HN 1.623 nan 8.360 nan 0.000 0.415 240 G N 4.950 113.634 108.800 -0.194 0.000 2.611 240 G HA2 -0.373 3.587 3.960 0.000 0.000 0.301 240 G HA3 -0.373 3.587 3.960 0.000 0.000 0.301 240 G C 0.543 175.398 174.900 -0.074 0.000 1.233 240 G CA 0.491 45.515 45.100 -0.126 0.000 0.993 240 G HN 0.728 nan 8.290 nan 0.000 0.553 241 D N 1.503 121.869 120.400 -0.057 0.000 2.348 241 D HA 0.061 4.701 4.640 0.000 0.000 0.216 241 D C 2.338 178.617 176.300 -0.035 0.000 0.970 241 D CA 1.359 55.334 54.000 -0.042 0.000 0.889 241 D CB -0.730 40.051 40.800 -0.032 0.000 0.912 241 D HN 0.655 nan 8.370 nan 0.000 0.524 242 G N -0.047 108.734 108.800 -0.032 0.000 2.679 242 G HA2 -0.158 3.802 3.960 0.000 0.000 0.212 242 G HA3 -0.158 3.802 3.960 0.000 0.000 0.212 242 G C 1.685 176.575 174.900 -0.016 0.000 1.137 242 G CA 0.121 45.210 45.100 -0.018 0.000 0.787 242 G HN 0.291 nan 8.290 nan 0.000 0.534 243 c N -0.389 118.195 118.600 -0.027 0.000 2.450 243 c HA 0.437 5.007 4.570 0.000 0.000 0.279 243 c C 2.076 176.144 174.090 -0.036 0.000 1.335 243 c CA 0.504 56.819 56.329 -0.024 0.000 1.749 243 c CB -1.083 41.410 42.510 -0.028 0.000 1.963 243 c HN 0.857 nan 8.230 nan 0.000 0.501 244 G N -0.432 108.336 108.800 -0.052 0.000 2.645 244 G HA2 0.347 4.308 3.960 0.000 0.000 0.239 244 G HA3 0.347 4.308 3.960 0.000 0.000 0.239 244 G C 0.264 175.089 174.900 -0.124 0.000 1.331 244 G CA -0.296 44.753 45.100 -0.084 0.000 0.890 244 G HN 1.942 nan 8.290 nan 0.000 0.572 245 G N -3.355 105.338 108.800 -0.180 0.000 2.681 245 G HA2 0.158 4.118 3.960 0.000 0.000 0.220 245 G HA3 0.158 4.118 3.960 0.000 0.000 0.220 245 G C 0.994 175.705 174.900 -0.315 0.000 1.353 245 G CA 0.933 45.900 45.100 -0.221 0.000 0.872 245 G HN 2.007 nan 8.290 nan 0.000 0.557 246 T N -0.205 114.089 114.554 -0.432 0.000 2.746 246 T HA -0.064 4.286 4.350 0.000 0.000 0.267 246 T C 1.492 175.709 174.700 -0.804 0.000 1.039 246 T CA 2.526 64.159 62.100 -0.779 0.000 1.142 246 T CB -0.212 68.005 68.868 -1.085 0.000 0.866 246 T HN 0.401 nan 8.240 nan 0.000 0.444 247 Y N 1.534 121.657 120.300 -0.295 0.000 2.746 247 Y HA 0.477 5.028 4.550 0.000 0.000 0.312 247 Y C 0.494 176.306 175.900 -0.147 0.000 1.117 247 Y CA -0.705 57.270 58.100 -0.207 0.000 1.324 247 Y CB 0.032 38.382 38.460 -0.183 0.000 1.173 247 Y HN -0.002 nan 8.280 nan 0.000 0.529 248 S N -0.661 115.007 115.700 -0.053 0.000 2.568 248 S HA 0.184 4.654 4.470 0.000 0.000 0.293 248 S C 0.169 174.734 174.600 -0.058 0.000 1.089 248 S CA -0.812 57.359 58.200 -0.049 0.000 0.945 248 S CB 1.643 64.803 63.200 -0.067 0.000 1.077 248 S HN 0.189 nan 8.310 nan 0.000 0.485 249 D N 1.569 121.948 120.400 -0.035 0.000 2.144 249 D HA -0.063 4.578 4.640 0.000 0.000 0.199 249 D C 0.474 176.753 176.300 -0.035 0.000 0.984 249 D CA 1.401 55.386 54.000 -0.025 0.000 0.834 249 D CB -0.008 40.785 40.800 -0.011 0.000 0.955 249 D HN 0.361 nan 8.370 nan 0.000 0.465 250 N N -0.005 118.668 118.700 -0.046 0.000 2.564 250 N HA 0.102 4.843 4.740 0.000 0.000 0.248 250 N C 0.523 175.965 175.510 -0.113 0.000 0.986 250 N CA -0.339 52.684 53.050 -0.045 0.000 0.921 250 N CB 0.912 39.399 38.487 -0.000 0.000 1.136 250 N HN -0.167 nan 8.380 nan 0.000 0.509 251 R N 2.615 122.972 120.500 -0.238 0.000 2.127 251 R HA -0.130 4.210 4.340 0.000 0.000 0.238 251 R C 0.039 176.031 176.300 -0.514 0.000 1.134 251 R CA 1.733 57.555 56.100 -0.464 0.000 0.975 251 R CB 0.048 29.904 30.300 -0.739 0.000 0.865 251 R HN 0.566 nan 8.270 nan 0.000 0.447 252 Y N -1.464 118.836 120.300 -0.001 0.000 2.571 252 Y HA 0.337 4.887 4.550 0.000 0.000 0.275 252 Y C 1.666 177.569 175.900 0.004 0.000 1.179 252 Y CA -0.005 58.099 58.100 0.007 0.000 1.242 252 Y CB 0.646 39.115 38.460 0.015 0.000 1.126 252 Y HN 0.133 nan 8.280 nan 0.000 0.524 253 G N -0.307 108.535 108.800 0.069 0.000 2.683 253 G HA2 0.134 4.094 3.960 0.000 0.000 0.213 253 G HA3 0.134 4.094 3.960 0.000 0.000 0.213 253 G C 1.107 176.027 174.900 0.034 0.000 1.142 253 G CA 0.474 45.604 45.100 0.049 0.000 0.793 253 G HN 0.463 nan 8.290 nan 0.000 0.534 254 G N -0.220 108.595 108.800 0.024 0.000 2.508 254 G HA2 0.342 4.302 3.960 0.000 0.000 0.278 254 G HA3 0.342 4.302 3.960 0.000 0.000 0.278 254 G C 1.249 176.169 174.900 0.033 0.000 1.389 254 G CA 0.752 45.863 45.100 0.018 0.000 1.050 254 G HN 0.231 nan 8.290 nan 0.000 0.522 255 T N -3.946 110.623 114.554 0.026 0.000 3.081 255 T HA 0.128 4.478 4.350 0.000 0.000 0.255 255 T C 0.748 175.472 174.700 0.039 0.000 1.113 255 T CA 0.011 62.129 62.100 0.029 0.000 1.082 255 T CB -0.418 68.464 68.868 0.022 0.000 0.939 255 T HN 0.293 nan 8.240 nan 0.000 0.506 256 c N 1.912 120.538 118.600 0.044 0.000 2.486 256 c HA 0.689 5.259 4.570 0.000 0.000 0.348 256 c C -0.098 174.054 174.090 0.103 0.000 1.203 256 c CA -1.021 55.347 56.329 0.065 0.000 1.911 256 c CB 1.387 43.922 42.510 0.042 0.000 2.340 256 c HN 0.575 nan 8.230 nan 0.000 0.511 257 D N 1.583 122.074 120.400 0.151 0.000 2.359 257 D HA 0.301 4.941 4.640 0.000 0.000 0.230 257 D C -1.392 175.080 176.300 0.288 0.000 1.118 257 D CA -1.742 52.390 54.000 0.220 0.000 0.844 257 D CB 1.098 42.028 40.800 0.216 0.000 1.059 257 D HN 0.244 nan 8.370 nan 0.000 0.493 258 P HA 0.030 nan 4.420 nan 0.000 0.240 258 P C 0.064 177.497 177.300 0.222 0.000 1.190 258 P CA 0.393 63.569 63.100 0.126 0.000 0.781 258 P CB 0.809 32.490 31.700 -0.032 0.000 0.931 259 D N 0.028 120.595 120.400 0.278 0.000 2.202 259 D HA 0.188 4.828 4.640 0.000 0.000 0.214 259 D C 1.335 177.667 176.300 0.053 0.000 0.967 259 D CA 1.539 55.654 54.000 0.193 0.000 0.871 259 D CB -0.664 40.262 40.800 0.211 0.000 1.020 259 D HN 0.163 nan 8.370 nan 0.000 0.474 260 G N -0.289 108.495 108.800 -0.026 0.000 2.795 260 G HA2 -0.231 3.729 3.960 0.000 0.000 0.664 260 G HA3 -0.231 3.729 3.960 0.000 0.000 0.664 260 G C -0.197 174.510 174.900 -0.323 0.000 1.381 260 G CA -0.437 44.461 45.100 -0.337 0.000 0.853 260 G HN 0.524 nan 8.290 nan 0.000 0.545 261 c N 2.725 120.918 118.600 -0.679 0.000 2.135 261 c HA 0.596 5.166 4.570 0.000 0.000 0.345 261 c C 0.520 174.445 174.090 -0.275 0.000 1.067 261 c CA -0.416 55.447 56.329 -0.777 0.000 1.517 261 c CB -1.817 39.757 42.510 -1.561 0.000 1.923 261 c HN 0.834 nan 8.230 nan 0.000 0.466 262 D N 3.613 123.966 120.400 -0.078 0.000 2.264 262 D HA 0.157 4.797 4.640 0.000 0.000 0.249 262 D C -0.653 175.790 176.300 0.237 0.000 1.070 262 D CA -0.326 53.725 54.000 0.085 0.000 0.912 262 D CB 1.144 42.009 40.800 0.107 0.000 1.193 262 D HN 0.714 nan 8.370 nan 0.000 0.427 263 W N 2.887 124.213 121.300 0.043 0.000 2.463 263 W HA 0.256 4.916 4.660 0.000 0.000 0.316 263 W C -1.459 175.083 176.519 0.038 0.000 1.004 263 W CA -0.777 56.566 57.345 -0.004 0.000 1.309 263 W CB 0.920 30.272 29.460 -0.179 0.000 1.288 263 W HN 0.389 nan 8.180 nan 0.000 0.423 264 N N 7.214 126.028 118.700 0.191 0.000 2.483 264 N HA 0.334 5.074 4.740 0.000 0.000 0.267 264 N C -2.011 173.606 175.510 0.179 0.000 0.998 264 N CA -2.034 51.132 53.050 0.193 0.000 0.918 264 N CB 2.557 41.118 38.487 0.123 0.000 1.215 264 N HN 0.004 nan 8.380 nan 0.000 0.500 265 P HA -0.137 nan 4.420 nan 0.000 0.216 265 P C 0.860 178.287 177.300 0.211 0.000 1.150 265 P CA 1.140 64.394 63.100 0.257 0.000 0.843 265 P CB 0.064 31.956 31.700 0.320 0.000 0.787 266 Y N 0.337 120.713 120.300 0.127 0.000 2.163 266 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 266 Y C 2.638 178.576 175.900 0.063 0.000 1.136 266 Y CA 1.495 59.659 58.100 0.106 0.000 1.147 266 Y CB -0.469 38.046 38.460 0.091 0.000 0.987 266 Y HN -0.274 nan 8.280 nan 0.000 0.509 267 R N 0.027 120.706 120.500 0.297 0.000 2.152 267 R HA -0.118 4.222 4.340 0.000 0.000 0.232 267 R C 1.631 178.024 176.300 0.155 0.000 1.117 267 R CA 1.436 57.648 56.100 0.187 0.000 0.981 267 R CB -0.360 30.020 30.300 0.133 0.000 0.870 267 R HN 0.424 nan 8.270 nan 0.000 0.451 268 L N -0.962 120.319 121.223 0.097 0.000 2.591 268 L HA 0.189 4.529 4.340 0.000 0.000 0.228 268 L C 1.237 178.126 176.870 0.031 0.000 1.133 268 L CA 0.609 55.476 54.840 0.046 0.000 0.880 268 L CB 0.579 42.537 42.059 -0.168 0.000 1.033 268 L HN 0.603 nan 8.230 nan 0.000 0.450 269 G N -0.390 108.414 108.800 0.006 0.000 2.284 269 G HA2 -0.247 3.713 3.960 0.000 0.000 0.201 269 G HA3 -0.247 3.713 3.960 0.000 0.000 0.201 269 G C 0.230 175.083 174.900 -0.079 0.000 0.998 269 G CA -0.385 44.691 45.100 -0.040 0.000 0.651 269 G HN 0.257 nan 8.290 nan 0.000 0.489 270 N N 1.997 120.671 118.700 -0.044 0.000 2.602 270 N HA 0.354 5.094 4.740 0.000 0.000 0.238 270 N C 1.531 177.013 175.510 -0.047 0.000 1.084 270 N CA 0.714 53.755 53.050 -0.014 0.000 0.952 270 N CB 0.840 39.356 38.487 0.049 0.000 1.244 270 N HN 0.395 nan 8.380 nan 0.000 0.512 271 T N -1.310 113.126 114.554 -0.198 0.000 3.148 271 T HA 0.096 4.446 4.350 0.000 0.000 0.253 271 T C 0.961 175.703 174.700 0.069 0.000 1.134 271 T CA 0.168 62.072 62.100 -0.328 0.000 1.051 271 T CB 0.065 68.608 68.868 -0.541 0.000 0.959 271 T HN 0.177 nan 8.240 nan 0.000 0.525 272 S N -0.263 115.489 115.700 0.087 0.000 2.559 272 S HA 0.340 4.810 4.470 0.000 0.000 0.226 272 S C 0.684 175.442 174.600 0.262 0.000 1.000 272 S CA -0.708 57.513 58.200 0.035 0.000 0.948 272 S CB -0.220 62.928 63.200 -0.087 0.000 0.870 272 S HN 0.510 nan 8.310 nan 0.000 0.497 273 F N 1.592 121.659 119.950 0.196 0.000 2.149 273 F HA 0.260 4.787 4.527 0.000 0.000 0.294 273 F C 0.340 176.263 175.800 0.205 0.000 1.095 273 F CA 0.483 58.565 58.000 0.137 0.000 1.276 273 F CB 0.128 39.178 39.000 0.082 0.000 1.023 273 F HN 0.212 nan 8.300 nan 0.000 0.480 274 Y N 0.693 120.986 120.300 -0.011 0.000 2.338 274 Y HA 0.576 5.126 4.550 0.000 0.000 0.333 274 Y C -0.261 175.343 175.900 -0.493 0.000 0.968 274 Y CA -0.280 57.635 58.100 -0.308 0.000 1.123 274 Y CB 1.126 39.471 38.460 -0.191 0.000 1.165 274 Y HN 0.227 nan 8.280 nan 0.000 0.452 275 G N 4.911 113.003 108.800 -1.179 0.000 2.356 275 G HA2 0.308 4.268 3.960 0.000 0.000 0.294 275 G HA3 0.308 4.268 3.960 0.000 0.000 0.294 275 G C -3.548 170.607 174.900 -1.242 0.000 1.423 275 G CA -1.355 42.675 45.100 -1.784 0.000 0.806 275 G HN 0.282 nan 8.290 nan 0.000 0.527 276 P HA 0.511 nan 4.420 nan 0.000 0.275 276 P C 0.509 177.776 177.300 -0.056 0.000 1.276 276 P CA 1.234 64.130 63.100 -0.339 0.000 0.782 276 P CB 0.987 32.547 31.700 -0.233 0.000 0.851 277 G N 2.519 111.309 108.800 -0.016 0.000 2.497 277 G HA2 -0.070 3.890 3.960 0.000 0.000 0.686 277 G HA3 -0.070 3.890 3.960 0.000 0.000 0.686 277 G C 0.836 175.808 174.900 0.120 0.000 1.288 277 G CA -0.055 45.093 45.100 0.081 0.000 0.899 277 G HN 0.385 nan 8.290 nan 0.000 0.608 278 S N -1.060 114.677 115.700 0.061 0.000 2.469 278 S HA -0.040 4.430 4.470 0.000 0.000 0.238 278 S C 2.303 176.910 174.600 0.012 0.000 0.998 278 S CA 1.959 60.178 58.200 0.032 0.000 0.957 278 S CB -0.272 62.935 63.200 0.012 0.000 0.764 278 S HN 2.184 nan 8.310 nan 0.000 0.514 279 S N -0.052 115.642 115.700 -0.010 0.000 2.660 279 S HA 0.315 4.785 4.470 0.000 0.000 0.223 279 S C -0.069 174.324 174.600 -0.345 0.000 0.963 279 S CA -0.623 57.474 58.200 -0.172 0.000 0.932 279 S CB -0.707 62.346 63.200 -0.245 0.000 0.775 279 S HN 0.421 nan 8.310 nan 0.000 0.531 280 F N 0.620 120.514 119.950 -0.094 0.000 2.538 280 F HA 0.450 4.977 4.527 0.000 0.000 0.325 280 F C 1.739 177.416 175.800 -0.204 0.000 1.066 280 F CA -0.977 56.942 58.000 -0.135 0.000 0.946 280 F CB 1.289 40.186 39.000 -0.172 0.000 1.199 280 F HN -0.146 nan 8.300 nan 0.000 0.473 281 T N 1.370 115.864 114.554 -0.099 0.000 2.652 281 T HA -0.056 4.294 4.350 0.000 0.000 0.267 281 T C 0.662 175.041 174.700 -0.535 0.000 1.039 281 T CA 1.160 63.043 62.100 -0.362 0.000 1.153 281 T CB -0.162 68.459 68.868 -0.411 0.000 0.863 281 T HN 0.204 nan 8.240 nan 0.000 0.428 282 L N 2.197 123.062 121.223 -0.597 0.000 2.280 282 L HA 0.387 4.727 4.340 0.000 0.000 0.287 282 L C -0.587 176.078 176.870 -0.342 0.000 1.023 282 L CA -0.848 53.702 54.840 -0.483 0.000 0.819 282 L CB 1.288 42.976 42.059 -0.619 0.000 1.212 282 L HN 0.045 nan 8.230 nan 0.000 0.420 283 D N 1.995 122.265 120.400 -0.217 0.000 2.380 283 D HA 0.047 4.687 4.640 0.000 0.000 0.230 283 D C 1.291 177.443 176.300 -0.246 0.000 1.154 283 D CA -0.300 53.587 54.000 -0.189 0.000 0.859 283 D CB 1.421 42.173 40.800 -0.080 0.000 1.045 283 D HN 0.605 nan 8.370 nan 0.000 0.495 284 T N -0.340 113.975 114.554 -0.398 0.000 3.155 284 T HA -0.136 4.214 4.350 0.000 0.000 0.264 284 T C 1.505 176.078 174.700 -0.211 0.000 1.160 284 T CA 1.105 62.980 62.100 -0.375 0.000 1.075 284 T CB -0.467 68.042 68.868 -0.598 0.000 0.921 284 T HN 0.390 nan 8.240 nan 0.000 0.533 285 T N -1.723 112.734 114.554 -0.162 0.000 3.100 285 T HA 0.277 4.627 4.350 0.000 0.000 0.253 285 T C 0.491 175.150 174.700 -0.069 0.000 1.118 285 T CA -0.258 61.780 62.100 -0.103 0.000 1.058 285 T CB -0.103 68.717 68.868 -0.080 0.000 0.953 285 T HN 0.412 nan 8.240 nan 0.000 0.515 286 K N 0.660 121.019 120.400 -0.069 0.000 2.340 286 K HA 0.509 4.829 4.320 0.000 0.000 0.244 286 K C -0.653 175.930 176.600 -0.029 0.000 0.973 286 K CA -1.013 55.251 56.287 -0.038 0.000 0.828 286 K CB 2.213 34.698 32.500 -0.026 0.000 1.226 286 K HN -0.006 nan 8.250 nan 0.000 0.437 287 K N 2.068 122.462 120.400 -0.011 0.000 2.319 287 K HA 0.232 4.552 4.320 0.000 0.000 0.265 287 K C -0.747 175.855 176.600 0.003 0.000 1.000 287 K CA -0.166 56.119 56.287 -0.002 0.000 0.943 287 K CB 0.294 32.797 32.500 0.004 0.000 0.950 287 K HN 0.541 nan 8.250 nan 0.000 0.485 288 L N -0.804 120.416 121.223 -0.004 0.000 2.424 288 L HA 0.539 4.879 4.340 0.000 0.000 0.258 288 L C -0.946 175.871 176.870 -0.089 0.000 0.995 288 L CA -1.002 53.838 54.840 -0.000 0.000 0.821 288 L CB 2.181 44.270 42.059 0.050 0.000 1.383 288 L HN 0.382 nan 8.230 nan 0.000 0.410 289 T N 1.303 115.810 114.554 -0.077 0.000 2.829 289 T HA 0.655 5.005 4.350 0.000 0.000 0.282 289 T C -0.408 174.120 174.700 -0.287 0.000 0.990 289 T CA -0.431 61.547 62.100 -0.203 0.000 1.028 289 T CB 1.753 70.562 68.868 -0.099 0.000 0.951 289 T HN 0.445 nan 8.240 nan 0.000 0.460 290 V N 3.977 123.509 119.914 -0.636 0.000 2.444 290 V HA 0.479 4.599 4.120 0.000 0.000 0.294 290 V C -0.396 175.334 176.094 -0.605 0.000 1.022 290 V CA -0.764 61.116 62.300 -0.700 0.000 0.850 290 V CB 1.728 32.880 31.823 -1.119 0.000 0.992 290 V HN 0.718 nan 8.190 nan 0.000 0.426 291 V N 3.709 123.254 119.914 -0.614 0.000 2.448 291 V HA 0.629 4.749 4.120 0.000 0.000 0.295 291 V C 0.018 175.855 176.094 -0.428 0.000 1.025 291 V CA -0.313 61.650 62.300 -0.561 0.000 0.859 291 V CB 2.088 33.268 31.823 -1.073 0.000 0.988 291 V HN 0.910 nan 8.190 nan 0.000 0.431 292 T N 4.929 119.392 114.554 -0.150 0.000 2.840 292 T HA 0.490 4.841 4.350 0.000 0.000 0.287 292 T C -0.651 173.936 174.700 -0.188 0.000 0.991 292 T CA -0.583 61.412 62.100 -0.175 0.000 0.964 292 T CB 1.343 70.202 68.868 -0.015 0.000 0.954 292 T HN 0.686 nan 8.240 nan 0.000 0.438 293 Q N 2.076 121.681 119.800 -0.325 0.000 2.293 293 Q HA 0.497 4.837 4.340 0.000 0.000 0.261 293 Q C -1.184 174.584 176.000 -0.387 0.000 0.960 293 Q CA -0.626 55.058 55.803 -0.198 0.000 0.882 293 Q CB 1.677 30.374 28.738 -0.068 0.000 1.275 293 Q HN 0.581 nan 8.270 nan 0.000 0.445 294 F N 2.237 122.225 119.950 0.063 0.000 2.307 294 F HA 0.174 4.701 4.527 0.000 0.000 0.369 294 F C 0.560 176.396 175.800 0.059 0.000 1.076 294 F CA -0.912 57.132 58.000 0.073 0.000 1.149 294 F CB 0.705 39.753 39.000 0.080 0.000 1.410 294 F HN 0.456 nan 8.300 nan 0.000 0.481 295 E N -0.836 119.449 120.200 0.142 0.000 2.374 295 E HA 0.150 4.500 4.350 0.000 0.000 0.260 295 E C 0.954 177.628 176.600 0.124 0.000 1.101 295 E CA -0.038 56.428 56.400 0.111 0.000 0.907 295 E CB 0.863 30.603 29.700 0.067 0.000 1.014 295 E HN 0.571 nan 8.360 nan 0.000 0.427 296 T N -1.061 113.549 114.554 0.093 0.000 2.946 296 T HA -0.213 4.137 4.350 0.000 0.000 0.271 296 T C 1.746 176.495 174.700 0.081 0.000 1.104 296 T CA 1.192 63.341 62.100 0.081 0.000 1.114 296 T CB -0.521 68.383 68.868 0.059 0.000 0.867 296 T HN 0.520 nan 8.240 nan 0.000 0.513 297 S N 0.596 116.346 115.700 0.085 0.000 2.481 297 S HA 0.358 4.828 4.470 0.000 0.000 0.231 297 S C 2.033 176.698 174.600 0.109 0.000 0.996 297 S CA 0.602 58.852 58.200 0.085 0.000 0.942 297 S CB -0.658 62.590 63.200 0.079 0.000 0.768 297 S HN 1.235 nan 8.310 nan 0.000 0.520 298 G N 0.464 109.346 108.800 0.137 0.000 2.201 298 G HA2 -0.011 3.949 3.960 0.000 0.000 0.212 298 G HA3 -0.011 3.949 3.960 0.000 0.000 0.212 298 G C 0.241 175.268 174.900 0.211 0.000 0.994 298 G CA -0.103 45.108 45.100 0.186 0.000 0.644 298 G HN 1.176 nan 8.290 nan 0.000 0.508 299 A N -0.086 122.825 122.820 0.153 0.000 2.332 299 A HA 0.786 5.106 4.320 0.000 0.000 0.258 299 A C 0.144 177.767 177.584 0.064 0.000 1.087 299 A CA 0.146 52.253 52.037 0.116 0.000 0.802 299 A CB 0.405 19.457 19.000 0.087 0.000 1.042 299 A HN 0.834 nan 8.150 nan 0.000 0.489 300 I N 1.677 122.236 120.570 -0.017 0.000 2.465 300 I HA 0.293 4.463 4.170 0.000 0.000 0.291 300 I C -0.443 175.535 176.117 -0.232 0.000 1.014 300 I CA -0.538 60.656 61.300 -0.176 0.000 1.093 300 I CB 1.855 39.735 38.000 -0.200 0.000 1.267 300 I HN 0.590 nan 8.210 nan 0.000 0.431 301 N N 4.626 123.171 118.700 -0.259 0.000 2.404 301 N HA 0.649 5.389 4.740 0.000 0.000 0.297 301 N C -0.969 174.382 175.510 -0.265 0.000 1.163 301 N CA -0.816 52.099 53.050 -0.225 0.000 0.864 301 N CB 2.544 40.963 38.487 -0.114 0.000 1.247 301 N HN 0.439 nan 8.380 nan 0.000 0.510 302 R N 1.020 121.370 120.500 -0.250 0.000 2.584 302 R HA 0.379 4.719 4.340 0.000 0.000 0.276 302 R C -1.962 174.215 176.300 -0.205 0.000 1.046 302 R CA -0.675 55.237 56.100 -0.314 0.000 0.906 302 R CB 0.402 30.462 30.300 -0.400 0.000 1.215 302 R HN 0.611 nan 8.270 nan 0.000 0.449 303 Y N 1.047 121.136 120.300 -0.351 0.000 2.588 303 Y HA 0.753 5.303 4.550 0.000 0.000 0.343 303 Y C -1.790 173.917 175.900 -0.321 0.000 1.065 303 Y CA -1.301 56.678 58.100 -0.202 0.000 1.038 303 Y CB 1.316 39.746 38.460 -0.050 0.000 1.297 303 Y HN 0.474 nan 8.280 nan 0.000 0.467 304 Y N 0.604 121.102 120.300 0.329 0.000 2.570 304 Y HA 0.771 5.321 4.550 0.000 0.000 0.345 304 Y C -0.955 175.131 175.900 0.310 0.000 1.014 304 Y CA -1.551 56.685 58.100 0.227 0.000 1.063 304 Y CB 2.388 41.041 38.460 0.322 0.000 1.272 304 Y HN 0.570 nan 8.280 nan 0.000 0.477 305 V N 1.841 121.958 119.914 0.339 0.000 2.623 305 V HA 0.503 4.623 4.120 0.000 0.000 0.304 305 V C -1.058 175.160 176.094 0.206 0.000 1.054 305 V CA -0.851 61.598 62.300 0.248 0.000 0.882 305 V CB 1.772 33.689 31.823 0.155 0.000 1.002 305 V HN 0.781 nan 8.190 nan 0.000 0.424 306 Q N 3.084 123.020 119.800 0.226 0.000 2.271 306 Q HA 0.439 4.779 4.340 0.000 0.000 0.268 306 Q C -0.157 175.926 176.000 0.138 0.000 1.021 306 Q CA -0.489 55.417 55.803 0.173 0.000 0.802 306 Q CB 1.337 30.188 28.738 0.189 0.000 1.282 306 Q HN 0.864 nan 8.270 nan 0.000 0.431 307 N N 2.834 121.583 118.700 0.082 0.000 2.735 307 N HA -0.283 4.457 4.740 0.000 0.000 0.248 307 N C 0.494 176.028 175.510 0.041 0.000 1.083 307 N CA 0.644 53.728 53.050 0.058 0.000 0.703 307 N CB -1.019 37.507 38.487 0.064 0.000 1.005 307 N HN 1.064 nan 8.380 nan 0.000 0.550 308 G N -2.442 106.378 108.800 0.034 0.000 2.184 308 G HA2 -0.342 3.618 3.960 0.000 0.000 0.264 308 G HA3 -0.342 3.618 3.960 0.000 0.000 0.264 308 G C 0.145 175.027 174.900 -0.030 0.000 0.975 308 G CA 0.421 45.526 45.100 0.008 0.000 0.642 308 G HN 0.461 nan 8.290 nan 0.000 0.536 309 V N 1.535 121.419 119.914 -0.049 0.000 2.439 309 V HA 0.607 4.728 4.120 0.000 0.000 0.282 309 V C 0.642 176.525 176.094 -0.352 0.000 1.039 309 V CA -0.063 62.103 62.300 -0.223 0.000 0.913 309 V CB 1.634 33.300 31.823 -0.263 0.000 0.983 309 V HN 0.255 nan 8.190 nan 0.000 0.460 310 T N 5.677 119.993 114.554 -0.398 0.000 2.837 310 T HA 0.665 5.015 4.350 0.000 0.000 0.285 310 T C -0.762 173.675 174.700 -0.439 0.000 0.984 310 T CA 0.086 62.040 62.100 -0.243 0.000 1.049 310 T CB 0.403 69.183 68.868 -0.148 0.000 0.947 310 T HN 0.353 nan 8.240 nan 0.000 0.472 311 F N 1.871 121.984 119.950 0.270 0.000 2.539 311 F HA 0.418 4.946 4.527 0.000 0.000 0.328 311 F C 0.296 176.328 175.800 0.388 0.000 1.148 311 F CA -1.218 56.974 58.000 0.321 0.000 0.940 311 F CB 1.800 41.067 39.000 0.444 0.000 1.194 311 F HN 0.351 nan 8.300 nan 0.000 0.438 312 Q N 1.660 121.684 119.800 0.373 0.000 2.454 312 Q HA 0.165 4.505 4.340 0.000 0.000 0.247 312 Q C -0.149 176.014 176.000 0.273 0.000 1.028 312 Q CA -0.247 55.714 55.803 0.263 0.000 0.910 312 Q CB 0.706 29.510 28.738 0.111 0.000 1.276 312 Q HN 0.575 nan 8.270 nan 0.000 0.489 313 Q N 3.543 123.431 119.800 0.145 0.000 2.283 313 Q HA 0.085 4.425 4.340 0.000 0.000 0.301 313 Q C -2.171 173.781 176.000 -0.079 0.000 1.063 313 Q CA -0.685 55.138 55.803 0.033 0.000 0.952 313 Q CB 0.436 29.016 28.738 -0.263 0.000 1.166 313 Q HN 0.391 nan 8.270 nan 0.000 0.381 314 P HA -0.002 nan 4.420 nan 0.000 0.271 314 P C -0.957 176.385 177.300 0.070 0.000 1.218 314 P CA -0.069 62.932 63.100 -0.165 0.000 0.780 314 P CB 0.581 32.033 31.700 -0.412 0.000 0.901 315 N N 0.028 118.773 118.700 0.074 0.000 2.454 315 N HA 0.330 5.070 4.740 0.000 0.000 0.254 315 N C -0.211 175.395 175.510 0.160 0.000 1.228 315 N CA 0.482 53.612 53.050 0.133 0.000 0.900 315 N CB 0.210 38.735 38.487 0.063 0.000 1.089 315 N HN 0.476 nan 8.380 nan 0.000 0.449 316 A N 1.633 124.587 122.820 0.223 0.000 2.435 316 A HA 0.521 4.841 4.320 0.000 0.000 0.304 316 A C -1.002 176.664 177.584 0.137 0.000 1.064 316 A CA -0.658 51.466 52.037 0.146 0.000 0.727 316 A CB 1.209 20.231 19.000 0.037 0.000 1.284 316 A HN 0.665 nan 8.150 nan 0.000 0.415 317 E N 0.558 120.806 120.200 0.081 0.000 2.185 317 E HA 0.491 4.842 4.350 0.000 0.000 0.261 317 E C -1.908 174.730 176.600 0.063 0.000 0.879 317 E CA -0.516 55.922 56.400 0.063 0.000 0.756 317 E CB 2.152 31.865 29.700 0.020 0.000 1.152 317 E HN 0.386 nan 8.360 nan 0.000 0.416 318 L N 3.506 124.788 121.223 0.098 0.000 2.529 318 L HA 0.469 4.810 4.340 0.000 0.000 0.260 318 L C 0.305 177.169 176.870 -0.009 0.000 0.997 318 L CA 0.464 55.297 54.840 -0.012 0.000 0.885 318 L CB 0.947 42.933 42.059 -0.121 0.000 1.185 318 L HN 0.730 nan 8.230 nan 0.000 0.442 319 G N 3.173 111.961 108.800 -0.020 0.000 2.565 319 G HA2 -0.389 3.571 3.960 0.000 0.000 0.295 319 G HA3 -0.389 3.571 3.960 0.000 0.000 0.295 319 G C 0.765 175.674 174.900 0.015 0.000 1.165 319 G CA 0.681 45.772 45.100 -0.014 0.000 0.977 319 G HN 1.355 nan 8.290 nan 0.000 0.546 320 S N -0.545 115.170 115.700 0.026 0.000 2.603 320 S HA 0.348 4.818 4.470 0.000 0.000 0.220 320 S C 0.621 175.265 174.600 0.073 0.000 0.967 320 S CA 1.071 59.292 58.200 0.036 0.000 0.920 320 S CB 0.069 63.287 63.200 0.030 0.000 0.773 320 S HN 1.179 nan 8.310 nan 0.000 0.529 321 Y N 1.969 122.259 120.300 -0.016 0.000 2.323 321 Y HA 0.611 5.161 4.550 0.000 0.000 0.331 321 Y C -0.266 175.656 175.900 0.037 0.000 1.092 321 Y CA -0.632 57.481 58.100 0.022 0.000 1.150 321 Y CB 1.505 39.988 38.460 0.037 0.000 1.200 321 Y HN 0.120 nan 8.280 nan 0.000 0.472 322 S N 4.005 119.240 115.700 -0.775 0.000 2.619 322 S HA 0.844 5.314 4.470 0.000 0.000 0.280 322 S C -0.656 173.480 174.600 -0.773 0.000 1.150 322 S CA 0.291 58.165 58.200 -0.544 0.000 0.978 322 S CB 0.767 63.829 63.200 -0.229 0.000 1.041 322 S HN 1.520 nan 8.310 nan 0.000 0.485 323 G N 3.278 111.828 108.800 -0.417 0.000 2.359 323 G HA2 0.175 4.135 3.960 0.000 0.000 0.293 323 G HA3 0.175 4.135 3.960 0.000 0.000 0.293 323 G C -1.016 174.037 174.900 0.255 0.000 1.300 323 G CA -0.071 44.948 45.100 -0.135 0.000 0.888 323 G HN 0.977 nan 8.290 nan 0.000 0.541 324 N N -0.836 117.977 118.700 0.188 0.000 2.241 324 N HA 0.217 4.957 4.740 0.000 0.000 0.238 324 N C -0.076 175.269 175.510 -0.275 0.000 1.244 324 N CA 0.195 53.277 53.050 0.053 0.000 0.880 324 N CB 1.262 39.739 38.487 -0.017 0.000 1.179 324 N HN 0.745 nan 8.380 nan 0.000 0.513 325 E N 1.016 121.197 120.200 -0.031 0.000 2.166 325 E HA 0.240 4.590 4.350 0.000 0.000 0.275 325 E C -1.070 175.487 176.600 -0.072 0.000 0.941 325 E CA -0.833 55.497 56.400 -0.117 0.000 0.784 325 E CB 1.213 30.933 29.700 0.034 0.000 1.115 325 E HN 0.240 nan 8.360 nan 0.000 0.399 326 L N 5.898 126.974 121.223 -0.245 0.000 2.454 326 L HA 0.192 4.532 4.340 0.000 0.000 0.284 326 L C -0.896 176.024 176.870 0.083 0.000 1.139 326 L CA -0.094 54.708 54.840 -0.064 0.000 0.911 326 L CB -0.496 41.493 42.059 -0.116 0.000 1.262 326 L HN 0.589 nan 8.230 nan 0.000 0.453 327 N N 0.834 119.641 118.700 0.178 0.000 3.038 327 N HA 0.283 5.023 4.740 0.000 0.000 0.307 327 N C 0.194 175.812 175.510 0.180 0.000 1.441 327 N CA -0.819 52.339 53.050 0.180 0.000 0.772 327 N CB 0.442 39.043 38.487 0.190 0.000 1.651 327 N HN 0.134 nan 8.380 nan 0.000 0.593 328 D N -0.399 120.101 120.400 0.168 0.000 2.133 328 D HA -0.149 4.491 4.640 0.000 0.000 0.195 328 D C 0.483 176.840 176.300 0.095 0.000 0.997 328 D CA 1.467 55.555 54.000 0.146 0.000 0.840 328 D CB -0.203 40.675 40.800 0.128 0.000 0.947 328 D HN 0.548 nan 8.370 nan 0.000 0.452 329 D N -0.512 119.964 120.400 0.126 0.000 2.144 329 D HA -0.150 4.490 4.640 0.000 0.000 0.200 329 D C 1.913 178.198 176.300 -0.026 0.000 0.978 329 D CA 0.527 54.603 54.000 0.127 0.000 0.833 329 D CB -0.472 40.495 40.800 0.278 0.000 0.961 329 D HN 0.306 nan 8.370 nan 0.000 0.470 330 Y N 1.265 121.377 120.300 -0.314 0.000 2.145 330 Y HA -0.244 4.306 4.550 0.000 0.000 0.286 330 Y C 2.292 177.941 175.900 -0.420 0.000 1.145 330 Y CA 1.167 58.800 58.100 -0.778 0.000 1.148 330 Y CB -0.582 37.410 38.460 -0.781 0.000 0.981 330 Y HN -0.011 nan 8.280 nan 0.000 0.507 331 c N -0.157 118.184 118.600 -0.432 0.000 2.422 331 c HA -0.149 4.422 4.570 0.000 0.000 0.279 331 c C 2.617 176.505 174.090 -0.337 0.000 1.305 331 c CA 1.690 57.739 56.329 -0.467 0.000 1.757 331 c CB -1.484 40.889 42.510 -0.229 0.000 1.962 331 c HN 0.653 nan 8.230 nan 0.000 0.499 332 T N 0.975 115.404 114.554 -0.208 0.000 2.851 332 T HA -0.012 4.338 4.350 0.000 0.000 0.262 332 T C 2.173 176.751 174.700 -0.204 0.000 1.043 332 T CA 1.439 63.459 62.100 -0.132 0.000 1.140 332 T CB -0.301 68.540 68.868 -0.046 0.000 0.872 332 T HN 0.617 nan 8.240 nan 0.000 0.446 333 A N 1.351 124.005 122.820 -0.276 0.000 1.930 333 A HA -0.100 4.220 4.320 0.000 0.000 0.217 333 A C 2.174 179.491 177.584 -0.445 0.000 1.175 333 A CA 1.755 53.621 52.037 -0.285 0.000 0.627 333 A CB -0.544 18.320 19.000 -0.226 0.000 0.815 333 A HN 0.591 nan 8.150 nan 0.000 0.443 334 E N -0.050 119.738 120.200 -0.687 0.000 2.051 334 E HA -0.233 4.117 4.350 0.000 0.000 0.192 334 E C 1.908 178.237 176.600 -0.451 0.000 0.991 334 E CA 1.449 57.367 56.400 -0.804 0.000 0.799 334 E CB -0.150 28.982 29.700 -0.947 0.000 0.748 334 E HN 0.739 nan 8.360 nan 0.000 0.449 335 E N -0.108 119.914 120.200 -0.298 0.000 2.110 335 E HA -0.184 4.166 4.350 0.000 0.000 0.193 335 E C 2.005 178.541 176.600 -0.107 0.000 0.988 335 E CA 0.794 57.108 56.400 -0.144 0.000 0.804 335 E CB -0.093 29.549 29.700 -0.097 0.000 0.745 335 E HN 0.334 nan 8.360 nan 0.000 0.458 336 A N 1.127 123.865 122.820 -0.135 0.000 1.898 336 A HA -0.193 4.127 4.320 0.000 0.000 0.216 336 A C 1.927 179.468 177.584 -0.071 0.000 1.181 336 A CA 1.434 53.417 52.037 -0.090 0.000 0.620 336 A CB -0.168 18.777 19.000 -0.090 0.000 0.819 336 A HN 0.033 nan 8.150 nan 0.000 0.442 337 E N -1.361 118.762 120.200 -0.129 0.000 2.140 337 E HA 0.106 4.456 4.350 0.000 0.000 0.191 337 E C 1.278 177.979 176.600 0.169 0.000 0.973 337 E CA 0.742 57.109 56.400 -0.054 0.000 0.829 337 E CB -0.121 29.467 29.700 -0.186 0.000 0.781 337 E HN 0.555 nan 8.360 nan 0.000 0.466 338 F N -0.526 119.378 119.950 -0.077 0.000 2.714 338 F HA 0.452 4.979 4.527 0.000 0.000 0.294 338 F C 1.173 176.947 175.800 -0.043 0.000 1.120 338 F CA 0.670 58.637 58.000 -0.055 0.000 1.398 338 F CB -0.054 38.908 39.000 -0.063 0.000 1.120 338 F HN -0.005 nan 8.300 nan 0.000 0.589 339 G N -0.396 108.474 108.800 0.117 0.000 2.663 339 G HA2 0.450 4.410 3.960 0.000 0.000 0.686 339 G HA3 0.450 4.410 3.960 0.000 0.000 0.686 339 G C -0.138 174.770 174.900 0.014 0.000 1.288 339 G CA -0.335 44.794 45.100 0.048 0.000 0.836 339 G HN 1.130 nan 8.290 nan 0.000 0.584 340 G N -1.675 107.104 108.800 -0.034 0.000 2.662 340 G HA2 0.491 4.451 3.960 0.000 0.000 0.686 340 G HA3 0.491 4.451 3.960 0.000 0.000 0.686 340 G C 0.563 175.400 174.900 -0.105 0.000 1.271 340 G CA 0.797 45.837 45.100 -0.101 0.000 0.816 340 G HN 2.609 nan 8.290 nan 0.000 0.608 341 S N -1.602 113.999 115.700 -0.164 0.000 2.904 341 S HA 0.430 4.900 4.470 0.000 0.000 0.260 341 S C 1.741 176.283 174.600 -0.096 0.000 1.000 341 S CA 1.246 59.385 58.200 -0.102 0.000 1.274 341 S CB 0.599 63.743 63.200 -0.093 0.000 1.196 341 S HN 1.849 nan 8.310 nan 0.000 0.678 342 S N 1.527 117.130 115.700 -0.161 0.000 2.353 342 S HA -0.105 4.365 4.470 0.000 0.000 0.222 342 S C 1.415 176.053 174.600 0.063 0.000 1.035 342 S CA 1.681 59.839 58.200 -0.069 0.000 1.025 342 S CB -0.655 62.519 63.200 -0.044 0.000 0.902 342 S HN 0.570 nan 8.310 nan 0.000 0.440 343 F N 2.618 122.543 119.950 -0.042 0.000 2.069 343 F HA -0.135 4.392 4.527 0.000 0.000 0.298 343 F C 2.730 178.520 175.800 -0.018 0.000 1.113 343 F CA 2.198 60.181 58.000 -0.028 0.000 1.214 343 F CB -0.898 38.065 39.000 -0.061 0.000 0.978 343 F HN 0.408 nan 8.300 nan 0.000 0.474 344 S N -0.610 115.124 115.700 0.057 0.000 2.383 344 S HA -0.191 4.279 4.470 0.000 0.000 0.227 344 S C 1.752 176.306 174.600 -0.076 0.000 1.026 344 S CA 1.343 59.523 58.200 -0.035 0.000 0.981 344 S CB -0.779 62.439 63.200 0.030 0.000 0.818 344 S HN 0.421 nan 8.310 nan 0.000 0.472 345 D N 1.600 121.970 120.400 -0.050 0.000 2.218 345 D HA 0.023 4.663 4.640 0.000 0.000 0.204 345 D C 1.539 177.810 176.300 -0.048 0.000 0.976 345 D CA 0.999 54.975 54.000 -0.041 0.000 0.853 345 D CB -0.203 40.580 40.800 -0.028 0.000 0.939 345 D HN 0.326 nan 8.370 nan 0.000 0.481 346 K N -0.790 119.564 120.400 -0.077 0.000 2.444 346 K HA 0.224 4.544 4.320 0.000 0.000 0.193 346 K C 1.064 177.592 176.600 -0.121 0.000 1.024 346 K CA 0.451 56.692 56.287 -0.076 0.000 1.077 346 K CB 0.476 32.947 32.500 -0.049 0.000 0.833 346 K HN 0.150 nan 8.250 nan 0.000 0.517 347 G N -1.277 107.428 108.800 -0.159 0.000 2.184 347 G HA2 -0.155 3.805 3.960 0.000 0.000 0.206 347 G HA3 -0.155 3.805 3.960 0.000 0.000 0.206 347 G C 0.664 175.429 174.900 -0.224 0.000 0.995 347 G CA -0.037 44.978 45.100 -0.142 0.000 0.651 347 G HN 0.646 nan 8.290 nan 0.000 0.511 348 G N -0.151 108.336 108.800 -0.520 0.000 2.574 348 G HA2 -0.228 3.732 3.960 0.000 0.000 0.282 348 G HA3 -0.228 3.732 3.960 0.000 0.000 0.282 348 G C 1.089 175.749 174.900 -0.401 0.000 1.257 348 G CA 0.540 45.159 45.100 -0.801 0.000 0.956 348 G HN 1.184 nan 8.290 nan 0.000 0.560 349 L N 0.592 121.840 121.223 0.041 0.000 2.291 349 L HA -0.010 4.330 4.340 0.000 0.000 0.214 349 L C 3.242 180.227 176.870 0.190 0.000 1.120 349 L CA 1.845 56.839 54.840 0.258 0.000 0.799 349 L CB -0.708 41.544 42.059 0.321 0.000 0.925 349 L HN 0.698 nan 8.230 nan 0.000 0.446 350 T N -1.179 113.430 114.554 0.092 0.000 2.737 350 T HA -0.234 4.116 4.350 0.000 0.000 0.265 350 T C 1.827 176.556 174.700 0.049 0.000 1.038 350 T CA 1.352 63.491 62.100 0.066 0.000 1.144 350 T CB -0.082 68.808 68.868 0.036 0.000 0.866 350 T HN 0.184 nan 8.240 nan 0.000 0.434 351 Q N 0.378 120.193 119.800 0.024 0.000 2.119 351 Q HA 0.019 4.359 4.340 0.000 0.000 0.201 351 Q C 1.785 177.821 176.000 0.060 0.000 0.972 351 Q CA 1.259 57.072 55.803 0.017 0.000 0.847 351 Q CB -0.695 28.033 28.738 -0.017 0.000 0.903 351 Q HN 0.494 nan 8.270 nan 0.000 0.433 352 F N 0.736 120.672 119.950 -0.023 0.000 2.293 352 F HA -0.025 4.502 4.527 0.000 0.000 0.300 352 F C 1.872 177.701 175.800 0.048 0.000 1.086 352 F CA 1.291 59.312 58.000 0.035 0.000 1.375 352 F CB -0.033 39.029 39.000 0.103 0.000 1.045 352 F HN 0.055 nan 8.300 nan 0.000 0.516 353 K N 0.285 120.695 120.400 0.017 0.000 2.209 353 K HA -0.184 4.136 4.320 0.000 0.000 0.204 353 K C 1.971 178.496 176.600 -0.125 0.000 1.048 353 K CA 1.284 57.546 56.287 -0.042 0.000 0.940 353 K CB -0.007 32.520 32.500 0.046 0.000 0.729 353 K HN 0.228 nan 8.250 nan 0.000 0.451 354 K N -0.362 119.972 120.400 -0.111 0.000 2.147 354 K HA -0.110 4.210 4.320 0.000 0.000 0.205 354 K C 1.991 178.491 176.600 -0.166 0.000 1.049 354 K CA 1.135 57.359 56.287 -0.105 0.000 0.936 354 K CB -0.011 32.450 32.500 -0.065 0.000 0.722 354 K HN 0.138 nan 8.250 nan 0.000 0.446 355 A N 1.260 123.907 122.820 -0.289 0.000 1.874 355 A HA -0.121 4.199 4.320 0.000 0.000 0.214 355 A C 2.294 179.654 177.584 -0.373 0.000 1.189 355 A CA 1.873 53.702 52.037 -0.348 0.000 0.615 355 A CB -0.979 17.716 19.000 -0.510 0.000 0.830 355 A HN 0.417 nan 8.150 nan 0.000 0.443 356 T N -2.759 111.501 114.554 -0.489 0.000 2.962 356 T HA -0.042 4.308 4.350 0.000 0.000 0.270 356 T C 1.780 176.348 174.700 -0.219 0.000 1.088 356 T CA 1.595 63.463 62.100 -0.387 0.000 1.127 356 T CB -0.335 68.309 68.868 -0.372 0.000 0.883 356 T HN 0.219 nan 8.240 nan 0.000 0.493 357 S N 0.880 116.484 115.700 -0.161 0.000 2.489 357 S HA 0.313 4.783 4.470 0.000 0.000 0.228 357 S C 1.365 175.917 174.600 -0.079 0.000 0.995 357 S CA 0.339 58.487 58.200 -0.087 0.000 0.934 357 S CB -0.288 62.874 63.200 -0.063 0.000 0.771 357 S HN 0.852 nan 8.310 nan 0.000 0.522 358 G N 0.113 108.849 108.800 -0.107 0.000 2.642 358 G HA2 0.591 4.551 3.960 0.000 0.000 0.291 358 G HA3 0.591 4.551 3.960 0.000 0.000 0.291 358 G C -0.094 174.755 174.900 -0.086 0.000 1.345 358 G CA -0.493 44.558 45.100 -0.081 0.000 1.043 358 G HN 0.321 nan 8.290 nan 0.000 0.528 359 G N -0.997 107.767 108.800 -0.060 0.000 2.415 359 G HA2 0.514 4.474 3.960 0.000 0.000 0.269 359 G HA3 0.514 4.474 3.960 0.000 0.000 0.269 359 G C -0.455 174.419 174.900 -0.044 0.000 1.209 359 G CA -0.379 44.693 45.100 -0.047 0.000 0.835 359 G HN 0.427 nan 8.290 nan 0.000 0.534 360 M N 1.163 120.755 119.600 -0.014 0.000 2.501 360 M HA 0.317 4.797 4.480 0.000 0.000 0.293 360 M C -0.789 175.620 176.300 0.181 0.000 1.192 360 M CA -0.836 54.490 55.300 0.043 0.000 0.886 360 M CB 2.866 35.467 32.600 0.000 0.000 1.710 360 M HN 0.191 nan 8.290 nan 0.000 0.457 361 V N 2.691 122.657 119.914 0.087 0.000 2.481 361 V HA 0.341 4.461 4.120 0.000 0.000 0.286 361 V C -0.511 175.459 176.094 -0.206 0.000 1.042 361 V CA -0.821 61.468 62.300 -0.019 0.000 0.928 361 V CB 1.632 33.295 31.823 -0.267 0.000 0.986 361 V HN 0.632 nan 8.190 nan 0.000 0.462 362 L N 6.840 127.831 121.223 -0.386 0.000 2.319 362 L HA 0.490 4.830 4.340 0.000 0.000 0.280 362 L C -0.304 176.159 176.870 -0.678 0.000 1.099 362 L CA 0.612 54.853 54.840 -0.997 0.000 0.828 362 L CB 1.040 42.529 42.059 -0.951 0.000 1.150 362 L HN 0.451 nan 8.230 nan 0.000 0.442 363 V N 6.342 125.729 119.914 -0.877 0.000 2.555 363 V HA 0.551 4.671 4.120 0.000 0.000 0.302 363 V C -0.026 175.587 176.094 -0.802 0.000 1.038 363 V CA -0.607 61.208 62.300 -0.809 0.000 0.887 363 V CB 1.656 32.800 31.823 -1.132 0.000 0.991 363 V HN 0.790 nan 8.190 nan 0.000 0.434 364 M N 4.226 123.471 119.600 -0.592 0.000 2.259 364 M HA 0.666 5.146 4.480 0.000 0.000 0.304 364 M C -0.433 175.761 176.300 -0.176 0.000 1.019 364 M CA -0.153 54.885 55.300 -0.436 0.000 0.922 364 M CB 2.317 34.620 32.600 -0.496 0.000 1.600 364 M HN 0.870 nan 8.290 nan 0.000 0.433 365 S N 2.823 118.589 115.700 0.110 0.000 2.651 365 S HA 0.907 5.377 4.470 0.000 0.000 0.279 365 S C -1.696 173.151 174.600 0.412 0.000 1.148 365 S CA -0.917 57.407 58.200 0.207 0.000 0.837 365 S CB 2.333 65.676 63.200 0.237 0.000 1.138 365 S HN 0.648 nan 8.310 nan 0.000 0.478 366 L N 2.278 123.744 121.223 0.406 0.000 2.476 366 L HA 0.826 5.166 4.340 0.000 0.000 0.269 366 L C -1.687 175.534 176.870 0.585 0.000 0.965 366 L CA -0.141 54.950 54.840 0.417 0.000 0.845 366 L CB 1.561 43.803 42.059 0.305 0.000 1.259 366 L HN 0.969 nan 8.230 nan 0.000 0.403 367 W N 3.210 124.665 121.300 0.258 0.000 3.118 367 W HA 0.639 5.299 4.660 0.000 0.000 0.328 367 W C -1.593 175.081 176.519 0.257 0.000 1.239 367 W CA -0.894 56.648 57.345 0.329 0.000 1.176 367 W CB 0.853 30.507 29.460 0.324 0.000 1.433 367 W HN 0.631 nan 8.180 nan 0.000 0.562 368 D N 0.021 120.740 120.400 0.531 0.000 2.340 368 D HA 0.371 5.011 4.640 0.000 0.000 0.243 368 D C -1.280 175.300 176.300 0.468 0.000 0.988 368 D CA -0.505 53.651 54.000 0.261 0.000 0.959 368 D CB 1.811 42.782 40.800 0.286 0.000 1.226 368 D HN 0.161 nan 8.370 nan 0.000 0.509 369 D N -0.268 120.282 120.400 0.251 0.000 2.460 369 D HA 0.158 4.799 4.640 0.000 0.000 0.232 369 D C -0.391 176.079 176.300 0.283 0.000 1.079 369 D CA -0.602 53.657 54.000 0.432 0.000 0.864 369 D CB 0.204 41.203 40.800 0.331 0.000 1.048 369 D HN 0.298 nan 8.370 nan 0.000 0.523 370 Y N 2.321 122.824 120.300 0.339 0.000 2.571 370 Y HA -0.051 4.499 4.550 0.000 0.000 0.294 370 Y C 1.286 177.367 175.900 0.303 0.000 1.141 370 Y CA 0.617 58.879 58.100 0.270 0.000 1.308 370 Y CB -0.146 38.460 38.460 0.243 0.000 1.002 370 Y HN 0.561 nan 8.280 nan 0.000 0.551 371 Y N -0.682 119.817 120.300 0.331 0.000 2.266 371 Y HA 0.323 4.873 4.550 0.000 0.000 0.294 371 Y C 1.878 177.875 175.900 0.161 0.000 1.127 371 Y CA 0.957 59.187 58.100 0.216 0.000 1.140 371 Y CB -0.115 38.387 38.460 0.070 0.000 1.071 371 Y HN -0.156 nan 8.280 nan 0.000 0.525 372 A N -0.330 122.538 122.820 0.080 0.000 2.609 372 A HA 0.262 4.582 4.320 0.000 0.000 0.286 372 A C 0.347 177.962 177.584 0.052 0.000 1.138 372 A CA 0.169 52.204 52.037 -0.004 0.000 0.960 372 A CB -0.862 18.168 19.000 0.049 0.000 1.208 372 A HN 0.605 nan 8.150 nan 0.000 0.541 373 N N -1.400 117.326 118.700 0.043 0.000 2.681 373 N HA -0.294 4.446 4.740 0.000 0.000 0.250 373 N C 0.459 175.886 175.510 -0.139 0.000 1.133 373 N CA 0.589 53.614 53.050 -0.042 0.000 0.732 373 N CB -0.772 37.678 38.487 -0.061 0.000 1.107 373 N HN 0.543 nan 8.380 nan 0.000 0.559 374 M N -1.733 117.775 119.600 -0.153 0.000 2.899 374 M HA -0.229 4.251 4.480 0.000 0.000 0.195 374 M C 0.715 176.577 176.300 -0.731 0.000 0.603 374 M CA 0.717 55.680 55.300 -0.562 0.000 0.712 374 M CB -1.230 31.032 32.600 -0.564 0.000 2.569 374 M HN 0.386 nan 8.290 nan 0.000 0.406 375 L N -0.769 120.207 121.223 -0.411 0.000 2.131 375 L HA -0.172 4.168 4.340 0.000 0.000 0.210 375 L C 2.283 178.945 176.870 -0.346 0.000 1.092 375 L CA 1.995 56.669 54.840 -0.277 0.000 0.759 375 L CB -0.866 41.197 42.059 0.007 0.000 0.903 375 L HN 0.813 nan 8.230 nan 0.000 0.435 376 W N -0.066 120.962 121.300 -0.453 0.000 2.421 376 W HA -0.176 4.484 4.660 0.000 0.000 0.270 376 W C 1.837 178.242 176.519 -0.190 0.000 1.233 376 W CA 0.426 57.523 57.345 -0.412 0.000 1.226 376 W CB -0.659 28.476 29.460 -0.541 0.000 1.121 376 W HN 0.196 nan 8.180 nan 0.000 0.579 377 L N 2.343 122.889 121.223 -1.128 0.000 2.200 377 L HA 0.054 4.394 4.340 0.000 0.000 0.200 377 L C 1.249 177.792 176.870 -0.545 0.000 1.072 377 L CA 2.452 56.721 54.840 -0.951 0.000 0.787 377 L CB -0.608 40.574 42.059 -1.462 0.000 0.957 377 L HN -0.064 nan 8.230 nan 0.000 0.459 378 D N -2.223 117.860 120.400 -0.530 0.000 2.535 378 D HA 0.259 4.899 4.640 0.000 0.000 0.229 378 D C 0.474 176.576 176.300 -0.331 0.000 1.238 378 D CA 0.086 53.841 54.000 -0.409 0.000 0.824 378 D CB 0.319 40.881 40.800 -0.396 0.000 1.045 378 D HN 0.150 nan 8.370 nan 0.000 0.500 379 S N -1.303 114.244 115.700 -0.255 0.000 2.998 379 S HA 0.617 5.087 4.470 0.000 0.000 0.321 379 S C -1.112 173.445 174.600 -0.071 0.000 1.171 379 S CA -0.586 57.519 58.200 -0.158 0.000 0.882 379 S CB 0.762 63.887 63.200 -0.125 0.000 1.301 379 S HN 0.010 nan 8.310 nan 0.000 0.629 380 T N 1.928 116.473 114.554 -0.015 0.000 2.771 380 T HA 0.542 4.892 4.350 0.000 0.000 0.291 380 T C -1.607 173.153 174.700 0.100 0.000 0.954 380 T CA 0.161 62.275 62.100 0.023 0.000 1.045 380 T CB 0.320 69.189 68.868 0.002 0.000 0.917 380 T HN 0.435 nan 8.240 nan 0.000 0.484 381 Y N 4.242 124.521 120.300 -0.035 0.000 2.396 381 Y HA 0.428 4.978 4.550 0.000 0.000 0.332 381 Y C -2.841 173.057 175.900 -0.003 0.000 1.034 381 Y CA -2.437 55.660 58.100 -0.004 0.000 1.057 381 Y CB 1.733 40.220 38.460 0.046 0.000 1.220 381 Y HN 0.455 nan 8.280 nan 0.000 0.440 382 P HA 0.090 nan 4.420 nan 0.000 0.271 382 P C 0.626 177.778 177.300 -0.246 0.000 1.233 382 P CA 0.298 62.996 63.100 -0.670 0.000 0.789 382 P CB 0.794 32.196 31.700 -0.496 0.000 0.951 383 T N -2.572 111.882 114.554 -0.167 0.000 3.007 383 T HA -0.130 4.220 4.350 0.000 0.000 0.270 383 T C 1.153 175.814 174.700 -0.065 0.000 1.107 383 T CA 1.012 63.072 62.100 -0.066 0.000 1.118 383 T CB -0.862 67.987 68.868 -0.032 0.000 0.889 383 T HN 0.436 nan 8.240 nan 0.000 0.506 384 N N 1.017 119.666 118.700 -0.086 0.000 2.463 384 N HA -0.029 4.711 4.740 0.000 0.000 0.181 384 N C 0.252 175.727 175.510 -0.058 0.000 1.078 384 N CA 0.192 53.203 53.050 -0.064 0.000 0.902 384 N CB -0.160 38.289 38.487 -0.064 0.000 0.970 384 N HN 0.388 nan 8.380 nan 0.000 0.451 385 E N 0.914 121.072 120.200 -0.070 0.000 2.371 385 E HA 0.172 4.522 4.350 0.000 0.000 0.257 385 E C 0.255 176.831 176.600 -0.039 0.000 1.134 385 E CA 0.021 56.386 56.400 -0.058 0.000 0.919 385 E CB 0.937 30.593 29.700 -0.072 0.000 1.025 385 E HN 0.364 nan 8.360 nan 0.000 0.438 386 T N -2.594 111.941 114.554 -0.032 0.000 2.938 386 T HA 0.230 4.580 4.350 0.000 0.000 0.285 386 T C 1.192 175.881 174.700 -0.018 0.000 1.028 386 T CA -0.451 61.636 62.100 -0.021 0.000 1.005 386 T CB 1.080 69.938 68.868 -0.016 0.000 1.157 386 T HN 0.332 nan 8.240 nan 0.000 0.550 387 S N 0.231 115.927 115.700 -0.007 0.000 2.474 387 S HA -0.119 4.352 4.470 0.000 0.000 0.235 387 S C 2.004 176.600 174.600 -0.006 0.000 0.997 387 S CA 0.810 59.010 58.200 -0.000 0.000 0.949 387 S CB -0.971 62.236 63.200 0.012 0.000 0.766 387 S HN 0.889 nan 8.310 nan 0.000 0.517 388 S N 0.724 116.420 115.700 -0.008 0.000 2.489 388 S HA 0.034 4.504 4.470 0.000 0.000 0.228 388 S C 0.674 175.269 174.600 -0.008 0.000 0.995 388 S CA 0.132 58.329 58.200 -0.005 0.000 0.934 388 S CB -0.823 62.375 63.200 -0.004 0.000 0.771 388 S HN 0.414 nan 8.310 nan 0.000 0.522 389 T N 4.858 119.398 114.554 -0.022 0.000 2.749 389 T HA 0.388 4.738 4.350 0.000 0.000 0.295 389 T C -2.770 171.895 174.700 -0.058 0.000 0.936 389 T CA -1.190 60.890 62.100 -0.033 0.000 1.060 389 T CB 1.030 69.870 68.868 -0.047 0.000 0.904 389 T HN 0.126 nan 8.240 nan 0.000 0.500 390 P HA 0.194 nan 4.420 nan 0.000 0.261 390 P C 1.023 178.079 177.300 -0.407 0.000 1.203 390 P CA 0.780 63.869 63.100 -0.019 0.000 0.767 390 P CB 0.142 31.952 31.700 0.184 0.000 0.785 391 G N 3.309 111.685 108.800 -0.706 0.000 2.162 391 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 391 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 391 G C 1.108 175.686 174.900 -0.536 0.000 0.976 391 G CA 0.325 44.654 45.100 -1.285 0.000 0.655 391 G HN 0.638 nan 8.290 nan 0.000 0.533 392 A N -0.764 121.891 122.820 -0.275 0.000 1.929 392 A HA 0.471 4.791 4.320 0.000 0.000 0.216 392 A C 1.408 178.960 177.584 -0.053 0.000 1.176 392 A CA 1.715 53.676 52.037 -0.126 0.000 0.628 392 A CB 0.069 19.018 19.000 -0.084 0.000 0.816 392 A HN 1.103 nan 8.150 nan 0.000 0.444 393 V N 0.664 120.561 119.914 -0.029 0.000 2.385 393 V HA 0.270 4.390 4.120 0.000 0.000 0.269 393 V C 0.838 176.987 176.094 0.093 0.000 1.043 393 V CA -0.094 62.236 62.300 0.050 0.000 0.906 393 V CB 0.764 32.657 31.823 0.117 0.000 0.995 393 V HN 0.527 nan 8.190 nan 0.000 0.467 394 R N 2.628 123.132 120.500 0.007 0.000 2.373 394 R HA 0.514 4.854 4.340 0.000 0.000 0.221 394 R C 0.753 176.869 176.300 -0.306 0.000 0.893 394 R CA 0.485 56.566 56.100 -0.032 0.000 1.049 394 R CB 1.074 31.337 30.300 -0.062 0.000 1.119 394 R HN 0.844 nan 8.270 nan 0.000 0.535 395 G N -1.115 107.336 108.800 -0.582 0.000 2.495 395 G HA2 0.186 4.146 3.960 0.000 0.000 0.294 395 G HA3 0.186 4.146 3.960 0.000 0.000 0.294 395 G C -0.393 174.088 174.900 -0.697 0.000 1.397 395 G CA -0.184 44.272 45.100 -1.073 0.000 0.790 395 G HN -0.049 nan 8.290 nan 0.000 0.486 396 S N -1.622 113.769 115.700 -0.515 0.000 2.575 396 S HA 0.172 4.642 4.470 0.000 0.000 0.215 396 S C 0.888 175.411 174.600 -0.128 0.000 0.966 396 S CA -0.027 58.073 58.200 -0.167 0.000 0.911 396 S CB -0.602 62.590 63.200 -0.013 0.000 0.780 396 S HN 0.701 nan 8.310 nan 0.000 0.514 397 c N 2.597 121.090 118.600 -0.179 0.000 2.676 397 c HA 0.550 5.120 4.570 0.000 0.000 0.416 397 c C 1.314 175.341 174.090 -0.105 0.000 1.299 397 c CA -0.520 55.723 56.329 -0.144 0.000 2.048 397 c CB 0.211 42.610 42.510 -0.184 0.000 2.713 397 c HN 0.629 nan 8.230 nan 0.000 0.624 398 S N 1.000 116.651 115.700 -0.082 0.000 2.572 398 S HA 0.081 4.551 4.470 0.000 0.000 0.279 398 S C 1.440 176.003 174.600 -0.060 0.000 1.341 398 S CA 0.202 58.367 58.200 -0.058 0.000 1.043 398 S CB 0.624 63.795 63.200 -0.048 0.000 0.887 398 S HN 0.942 nan 8.310 nan 0.000 0.516 399 T N 0.698 115.227 114.554 -0.041 0.000 3.155 399 T HA -0.043 4.307 4.350 0.000 0.000 0.264 399 T C 1.444 176.126 174.700 -0.031 0.000 1.160 399 T CA 0.909 62.991 62.100 -0.030 0.000 1.075 399 T CB -0.512 68.347 68.868 -0.016 0.000 0.921 399 T HN 0.631 nan 8.240 nan 0.000 0.533 400 S N 0.759 116.436 115.700 -0.038 0.000 2.556 400 S HA 0.236 4.706 4.470 0.000 0.000 0.216 400 S C 0.957 175.528 174.600 -0.049 0.000 0.970 400 S CA -0.277 57.901 58.200 -0.037 0.000 0.912 400 S CB -0.336 62.846 63.200 -0.030 0.000 0.790 400 S HN 0.667 nan 8.310 nan 0.000 0.504 401 S N 0.182 115.843 115.700 -0.065 0.000 2.669 401 S HA 0.650 5.120 4.470 0.000 0.000 0.270 401 S C 1.238 175.779 174.600 -0.098 0.000 1.225 401 S CA 0.109 58.258 58.200 -0.084 0.000 0.991 401 S CB 0.538 63.675 63.200 -0.105 0.000 0.987 401 S HN 1.456 nan 8.310 nan 0.000 0.552 402 G N -0.684 108.051 108.800 -0.109 0.000 2.159 402 G HA2 -0.229 3.731 3.960 0.000 0.000 0.256 402 G HA3 -0.229 3.731 3.960 0.000 0.000 0.256 402 G C 0.033 174.871 174.900 -0.105 0.000 0.977 402 G CA -0.074 44.951 45.100 -0.124 0.000 0.652 402 G HN 1.224 nan 8.290 nan 0.000 0.531 403 V N 1.530 121.394 119.914 -0.084 0.000 2.458 403 V HA 0.106 4.226 4.120 0.000 0.000 0.287 403 V C 0.118 176.148 176.094 -0.107 0.000 1.009 403 V CA 0.053 62.298 62.300 -0.091 0.000 1.091 403 V CB 1.026 32.815 31.823 -0.057 0.000 0.960 403 V HN 0.147 nan 8.190 nan 0.000 0.476 404 P HA -0.232 nan 4.420 nan 0.000 0.215 404 P C 1.590 178.853 177.300 -0.061 0.000 1.163 404 P CA 2.071 65.023 63.100 -0.247 0.000 0.894 404 P CB 0.169 31.299 31.700 -0.952 0.000 0.791 405 A N -0.609 122.182 122.820 -0.048 0.000 1.933 405 A HA -0.283 4.037 4.320 0.000 0.000 0.218 405 A C 2.407 180.007 177.584 0.026 0.000 1.175 405 A CA 1.952 54.003 52.037 0.024 0.000 0.628 405 A CB -1.432 17.588 19.000 0.034 0.000 0.814 405 A HN 0.230 nan 8.150 nan 0.000 0.444 406 Q N 0.027 119.833 119.800 0.010 0.000 2.046 406 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 406 Q C 2.012 178.036 176.000 0.040 0.000 0.975 406 Q CA 2.402 58.214 55.803 0.015 0.000 0.836 406 Q CB -0.323 28.412 28.738 -0.005 0.000 0.896 406 Q HN 0.650 nan 8.270 nan 0.000 0.428 407 V N -1.935 118.015 119.914 0.059 0.000 2.548 407 V HA -0.151 3.969 4.120 0.000 0.000 0.249 407 V C 1.653 177.911 176.094 0.273 0.000 1.055 407 V CA 1.886 64.257 62.300 0.119 0.000 1.065 407 V CB -0.669 31.193 31.823 0.065 0.000 0.681 407 V HN 0.292 nan 8.190 nan 0.000 0.462 408 E N 1.859 122.203 120.200 0.241 0.000 2.110 408 E HA -0.151 4.199 4.350 0.000 0.000 0.193 408 E C 2.433 179.073 176.600 0.067 0.000 0.988 408 E CA 1.832 58.304 56.400 0.121 0.000 0.804 408 E CB -0.206 29.484 29.700 -0.016 0.000 0.745 408 E HN 0.889 nan 8.360 nan 0.000 0.458 409 S N 0.232 115.968 115.700 0.060 0.000 2.425 409 S HA -0.076 4.394 4.470 0.000 0.000 0.225 409 S C 1.911 176.540 174.600 0.048 0.000 1.024 409 S CA 0.395 58.618 58.200 0.039 0.000 0.951 409 S CB 0.001 63.216 63.200 0.026 0.000 0.796 409 S HN 0.172 nan 8.310 nan 0.000 0.498 410 Q N 0.906 120.742 119.800 0.060 0.000 2.163 410 Q HA 0.227 4.567 4.340 0.000 0.000 0.198 410 Q C 0.397 176.434 176.000 0.062 0.000 0.954 410 Q CA 0.889 56.720 55.803 0.047 0.000 0.851 410 Q CB 0.141 28.896 28.738 0.028 0.000 0.928 410 Q HN 0.455 nan 8.270 nan 0.000 0.459 411 S N 1.164 116.931 115.700 0.111 0.000 2.272 411 S HA 0.163 4.633 4.470 0.000 0.000 0.207 411 S C -2.021 172.732 174.600 0.254 0.000 1.336 411 S CA -0.778 57.499 58.200 0.128 0.000 1.259 411 S CB 0.945 64.185 63.200 0.067 0.000 1.130 411 S HN 0.205 nan 8.310 nan 0.000 0.444 412 P HA -0.036 nan 4.420 nan 0.000 0.220 412 P C 0.479 177.890 177.300 0.185 0.000 1.148 412 P CA 1.069 64.267 63.100 0.164 0.000 0.803 412 P CB 0.083 31.816 31.700 0.056 0.000 0.782 413 N N 0.012 118.794 118.700 0.138 0.000 2.449 413 N HA 0.132 4.872 4.740 0.000 0.000 0.191 413 N C 0.692 176.272 175.510 0.115 0.000 1.161 413 N CA 0.023 53.139 53.050 0.109 0.000 0.863 413 N CB -0.615 37.911 38.487 0.064 0.000 0.980 413 N HN 0.171 nan 8.380 nan 0.000 0.458 414 A N 1.364 124.278 122.820 0.157 0.000 2.483 414 A HA 0.362 4.682 4.320 0.000 0.000 0.238 414 A C 0.646 178.289 177.584 0.098 0.000 1.070 414 A CA 0.131 52.210 52.037 0.069 0.000 0.770 414 A CB 0.187 19.157 19.000 -0.051 0.000 1.008 414 A HN 0.396 nan 8.150 nan 0.000 0.497 415 K N -0.406 120.011 120.400 0.028 0.000 2.607 415 K HA 0.684 5.004 4.320 0.000 0.000 0.287 415 K C -1.861 174.723 176.600 -0.026 0.000 0.996 415 K CA -0.849 55.461 56.287 0.037 0.000 0.876 415 K CB 1.676 34.208 32.500 0.053 0.000 1.496 415 K HN 0.758 nan 8.250 nan 0.000 0.415 416 V N 0.718 120.603 119.914 -0.048 0.000 2.735 416 V HA 0.616 4.736 4.120 0.000 0.000 0.310 416 V C -1.532 174.430 176.094 -0.221 0.000 1.061 416 V CA -0.145 62.049 62.300 -0.178 0.000 0.913 416 V CB 2.241 33.901 31.823 -0.272 0.000 1.005 416 V HN 0.913 nan 8.190 nan 0.000 0.428 417 T N 7.299 121.692 114.554 -0.269 0.000 2.815 417 T HA 0.587 4.937 4.350 0.000 0.000 0.289 417 T C -0.998 173.584 174.700 -0.196 0.000 1.000 417 T CA 0.058 62.065 62.100 -0.155 0.000 0.958 417 T CB 0.565 69.409 68.868 -0.041 0.000 0.944 417 T HN 0.398 nan 8.240 nan 0.000 0.442 418 F N 2.693 122.700 119.950 0.096 0.000 2.420 418 F HA 0.673 5.200 4.527 0.000 0.000 0.342 418 F C 0.990 176.850 175.800 0.099 0.000 1.113 418 F CA -0.545 57.522 58.000 0.112 0.000 1.059 418 F CB 1.606 40.631 39.000 0.042 0.000 1.128 418 F HN 0.596 nan 8.300 nan 0.000 0.475 419 S N 1.048 116.932 115.700 0.306 0.000 2.671 419 S HA 0.474 4.944 4.470 0.000 0.000 0.277 419 S C -0.523 174.186 174.600 0.181 0.000 1.165 419 S CA -1.135 57.185 58.200 0.200 0.000 0.822 419 S CB 1.454 64.734 63.200 0.133 0.000 1.150 419 S HN 0.632 nan 8.310 nan 0.000 0.479 420 N N -0.032 118.751 118.700 0.139 0.000 2.705 420 N HA -0.152 4.588 4.740 0.000 0.000 0.255 420 N C -0.901 174.670 175.510 0.102 0.000 1.008 420 N CA 0.521 53.639 53.050 0.112 0.000 0.742 420 N CB -1.585 36.947 38.487 0.076 0.000 0.906 420 N HN 0.694 nan 8.380 nan 0.000 0.541 421 I N 0.707 121.352 120.570 0.124 0.000 2.533 421 I HA 0.023 4.194 4.170 0.000 0.000 0.284 421 I C 0.690 176.861 176.117 0.090 0.000 1.109 421 I CA 0.430 61.743 61.300 0.021 0.000 1.412 421 I CB 0.466 38.501 38.000 0.059 0.000 1.396 421 I HN 0.101 nan 8.210 nan 0.000 0.543 422 K N 6.805 127.169 120.400 -0.060 0.000 2.427 422 K HA 0.589 4.909 4.320 0.000 0.000 0.252 422 K C -1.304 175.366 176.600 0.116 0.000 0.931 422 K CA -0.724 55.627 56.287 0.105 0.000 0.793 422 K CB 2.827 35.359 32.500 0.053 0.000 1.211 422 K HN 0.342 nan 8.250 nan 0.000 0.426 423 F N 0.632 120.699 119.950 0.195 0.000 2.581 423 F HA 0.711 5.238 4.527 0.000 0.000 0.311 423 F C -0.508 175.456 175.800 0.274 0.000 1.113 423 F CA -0.032 58.132 58.000 0.273 0.000 0.935 423 F CB 2.149 41.468 39.000 0.532 0.000 1.232 423 F HN 0.671 nan 8.300 nan 0.000 0.445 424 G N 3.972 112.424 108.800 -0.580 0.000 2.340 424 G HA2 0.423 4.383 3.960 0.000 0.000 0.299 424 G HA3 0.423 4.383 3.960 0.000 0.000 0.299 424 G C -3.450 171.224 174.900 -0.377 0.000 1.291 424 G CA -1.079 43.764 45.100 -0.428 0.000 0.841 424 G HN 0.401 nan 8.290 nan 0.000 0.500 425 P HA 0.257 nan 4.420 nan 0.000 0.268 425 P C 0.321 177.588 177.300 -0.054 0.000 1.208 425 P CA -0.188 62.851 63.100 -0.101 0.000 0.777 425 P CB 0.481 32.152 31.700 -0.049 0.000 0.875 426 I N 1.530 122.093 120.570 -0.012 0.000 2.826 426 I HA -0.027 4.143 4.170 0.000 0.000 0.295 426 I C 1.640 177.770 176.117 0.021 0.000 1.213 426 I CA 1.490 62.803 61.300 0.021 0.000 1.436 426 I CB -0.734 37.288 38.000 0.037 0.000 1.348 426 I HN 0.743 nan 8.210 nan 0.000 0.570 427 G N 3.870 112.695 108.800 0.042 0.000 2.176 427 G HA2 -0.313 3.647 3.960 0.000 0.000 0.253 427 G HA3 -0.313 3.647 3.960 0.000 0.000 0.253 427 G C 0.856 175.773 174.900 0.028 0.000 0.979 427 G CA 0.560 45.683 45.100 0.037 0.000 0.641 427 G HN 0.744 nan 8.290 nan 0.000 0.530 428 S N -0.622 115.089 115.700 0.019 0.000 2.497 428 S HA 0.076 4.546 4.470 0.000 0.000 0.221 428 S C 2.246 176.858 174.600 0.020 0.000 1.037 428 S CA 1.583 59.789 58.200 0.010 0.000 0.920 428 S CB -0.278 62.916 63.200 -0.009 0.000 0.800 428 S HN 1.287 nan 8.310 nan 0.000 0.505 429 T N -1.066 113.504 114.554 0.027 0.000 3.007 429 T HA 0.143 4.493 4.350 0.000 0.000 0.270 429 T C 1.758 176.481 174.700 0.039 0.000 1.107 429 T CA 1.022 63.140 62.100 0.030 0.000 1.118 429 T CB -0.763 68.114 68.868 0.016 0.000 0.889 429 T HN 0.445 nan 8.240 nan 0.000 0.506 430 G N 1.274 110.108 108.800 0.057 0.000 2.813 430 G HA2 0.071 4.032 3.960 0.000 0.000 0.209 430 G HA3 0.071 4.032 3.960 0.000 0.000 0.209 430 G C 0.569 175.489 174.900 0.034 0.000 1.150 430 G CA -0.482 44.653 45.100 0.059 0.000 0.785 430 G HN 0.408 nan 8.290 nan 0.000 0.535 431 N N 1.008 119.723 118.700 0.026 0.000 2.424 431 N HA 0.263 5.004 4.740 0.000 0.000 0.257 431 N C -2.667 172.852 175.510 0.017 0.000 1.250 431 N CA -1.514 51.546 53.050 0.017 0.000 0.946 431 N CB 0.466 38.961 38.487 0.013 0.000 1.175 431 N HN -0.121 nan 8.380 nan 0.000 0.477 432 P HA 0.037 nan 4.420 nan 0.000 0.261 432 P C -0.412 176.895 177.300 0.011 0.000 1.183 432 P CA 0.450 63.556 63.100 0.011 0.000 0.761 432 P CB 0.386 32.090 31.700 0.006 0.000 0.785 433 S N 1.642 117.350 115.700 0.014 0.000 2.579 433 S HA 0.444 4.914 4.470 0.000 0.000 0.275 433 S C 0.888 175.490 174.600 0.004 0.000 1.345 433 S CA -0.014 58.194 58.200 0.013 0.000 1.031 433 S CB 0.586 63.798 63.200 0.020 0.000 0.892 433 S HN 0.583 nan 8.310 nan 0.000 0.529 434 G N 0.000 108.797 108.800 -0.005 0.000 5.446 434 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 434 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 434 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 434 G HN 0.000 nan 8.290 nan 0.000 0.925