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 2cel_1_B DATA FIRST_RESID 2 DATA SEQUENCE SAcTLQSETH PPLTWQKcSS GGTcTQQTGS VVIDANWRWT HATNSSTNcY DATA SEQUENCE DGNTWSSTLc PDNETcAKNc cLDGAAYAST YGVTTSGNSL SIDFVTQSAQ DATA SEQUENCE KNVGARLYLM ASDTTYQEFT LLGNEFSFDV DVSQLPcGLN GALYFVSMDA DATA SEQUENCE DGGVSKYPTN TAGAKYGTGY cDSQcPRDLK FINGQANVEG WEPSSNNANT DATA SEQUENCE GIGGHGSccS QMDIWEANSI 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 0.000 174.360 174.600 -0.399 0.000 1.055 2 S CA 0.000 58.033 58.200 -0.278 0.000 1.107 2 S CB 0.000 63.076 63.200 -0.207 0.000 0.593 3 A N -0.152 122.421 122.820 -0.413 0.000 2.350 3 A HA 0.828 5.157 4.320 0.015 0.000 0.324 3 A C -0.253 177.082 177.584 -0.414 0.000 1.118 3 A CA -0.677 50.974 52.037 -0.643 0.000 0.783 3 A CB 0.834 19.283 19.000 -0.919 0.000 1.236 3 A HN 1.111 nan 8.150 nan 0.000 0.457 4 c N 0.359 118.722 118.600 -0.396 0.000 2.486 4 c HA 0.795 5.373 4.570 0.015 0.000 0.348 4 c C 1.317 175.379 174.090 -0.048 0.000 1.203 4 c CA 0.288 56.502 56.329 -0.192 0.000 1.911 4 c CB 1.832 44.212 42.510 -0.218 0.000 2.340 4 c HN 0.932 nan 8.230 nan 0.000 0.511 5 T N -1.014 113.560 114.554 0.033 0.000 3.380 5 T HA 0.234 4.592 4.350 0.015 0.000 0.289 5 T C 0.869 175.640 174.700 0.118 0.000 1.012 5 T CA -0.134 62.023 62.100 0.097 0.000 0.944 5 T CB -0.411 68.505 68.868 0.080 0.000 1.172 5 T HN 0.531 nan 8.240 nan 0.000 0.502 6 L N 0.010 121.319 121.223 0.143 0.000 2.201 6 L HA 0.085 4.434 4.340 0.015 0.000 0.212 6 L C 0.896 177.888 176.870 0.203 0.000 1.105 6 L CA 1.113 56.053 54.840 0.166 0.000 0.775 6 L CB -0.278 41.897 42.059 0.193 0.000 0.913 6 L HN 0.433 nan 8.230 nan 0.000 0.440 7 Q N -0.285 119.656 119.800 0.235 0.000 2.304 7 Q HA 0.266 4.615 4.340 0.015 0.000 0.270 7 Q C -0.309 175.807 176.000 0.193 0.000 1.035 7 Q CA -0.419 55.515 55.803 0.219 0.000 0.781 7 Q CB 2.245 31.155 28.738 0.286 0.000 1.261 7 Q HN 0.138 nan 8.270 nan 0.000 0.444 8 S N 1.047 116.834 115.700 0.144 0.000 2.572 8 S HA 0.168 4.647 4.470 0.015 0.000 0.279 8 S C -0.039 174.629 174.600 0.113 0.000 1.341 8 S CA -0.557 57.712 58.200 0.115 0.000 1.043 8 S CB 1.072 64.318 63.200 0.077 0.000 0.887 8 S HN 0.599 nan 8.310 nan 0.000 0.516 9 E N 1.415 121.648 120.200 0.054 0.000 2.063 9 E HA 0.381 4.739 4.350 0.015 0.000 0.265 9 E C -1.221 175.264 176.600 -0.191 0.000 0.919 9 E CA -0.320 56.053 56.400 -0.045 0.000 0.756 9 E CB 0.687 30.252 29.700 -0.226 0.000 1.120 9 E HN 0.643 nan 8.360 nan 0.000 0.414 10 T N 4.896 119.402 114.554 -0.079 0.000 2.833 10 T HA 0.268 4.627 4.350 0.015 0.000 0.297 10 T C -0.799 173.785 174.700 -0.193 0.000 1.015 10 T CA -0.614 61.393 62.100 -0.156 0.000 0.963 10 T CB 0.112 68.963 68.868 -0.028 0.000 0.955 10 T HN 0.460 nan 8.240 nan 0.000 0.449 11 H N 3.299 122.286 119.070 -0.138 0.000 2.899 11 H HA 0.243 4.808 4.556 0.015 0.000 0.303 11 H C -2.249 172.894 175.328 -0.308 0.000 1.042 11 H CA -1.773 54.083 56.048 -0.320 0.000 1.479 11 H CB 0.219 29.873 29.762 -0.180 0.000 1.493 11 H HN 0.274 nan 8.280 nan 0.000 0.534 12 P HA -0.003 nan 4.420 nan 0.000 0.267 12 P C -2.400 174.851 177.300 -0.082 0.000 1.205 12 P CA -1.086 61.899 63.100 -0.192 0.000 0.765 12 P CB 0.371 31.927 31.700 -0.240 0.000 0.828 13 P HA 0.183 nan 4.420 nan 0.000 0.274 13 P C -1.091 176.233 177.300 0.040 0.000 1.231 13 P CA -0.002 63.110 63.100 0.020 0.000 0.790 13 P CB 0.695 32.410 31.700 0.025 0.000 0.951 14 L N 2.173 123.446 121.223 0.083 0.000 2.562 14 L HA 0.369 4.717 4.340 0.015 0.000 0.266 14 L C -0.309 176.688 176.870 0.213 0.000 0.949 14 L CA -0.075 54.840 54.840 0.125 0.000 0.879 14 L CB 1.666 43.792 42.059 0.111 0.000 1.278 14 L HN 0.525 nan 8.230 nan 0.000 0.404 15 T N 1.432 116.096 114.554 0.183 0.000 2.922 15 T HA 0.788 5.147 4.350 0.015 0.000 0.285 15 T C -0.522 174.367 174.700 0.315 0.000 1.005 15 T CA -0.469 61.738 62.100 0.179 0.000 1.061 15 T CB 1.178 70.085 68.868 0.065 0.000 1.007 15 T HN 0.700 nan 8.240 nan 0.000 0.502 16 W N -0.148 121.197 121.300 0.076 0.000 3.018 16 W HA 0.534 5.203 4.660 0.016 0.000 0.352 16 W C -1.470 175.107 176.519 0.096 0.000 1.230 16 W CA -1.099 56.302 57.345 0.094 0.000 1.162 16 W CB 0.906 30.453 29.460 0.144 0.000 1.483 16 W HN 0.493 nan 8.180 nan 0.000 0.584 17 Q N 1.891 121.861 119.800 0.284 0.000 2.312 17 Q HA 0.372 4.720 4.340 0.015 0.000 0.263 17 Q C -1.096 175.030 176.000 0.210 0.000 0.995 17 Q CA -0.736 55.115 55.803 0.080 0.000 0.853 17 Q CB 3.368 32.162 28.738 0.094 0.000 1.300 17 Q HN 0.499 nan 8.270 nan 0.000 0.448 18 K N 1.753 122.157 120.400 0.006 0.000 2.307 18 K HA 0.460 4.789 4.320 0.015 0.000 0.263 18 K C -1.147 175.506 176.600 0.089 0.000 0.973 18 K CA -0.302 56.087 56.287 0.170 0.000 0.846 18 K CB 0.733 33.266 32.500 0.056 0.000 1.100 18 K HN 0.646 nan 8.250 nan 0.000 0.438 19 c N 2.150 120.811 118.600 0.101 0.000 2.399 19 c HA 0.694 5.273 4.570 0.015 0.000 0.348 19 c C 0.028 174.125 174.090 0.012 0.000 1.183 19 c CA -0.683 55.669 56.329 0.037 0.000 2.023 19 c CB 1.115 43.642 42.510 0.028 0.000 2.361 19 c HN 0.950 nan 8.230 nan 0.000 0.521 20 S N -0.036 115.666 115.700 0.003 0.000 2.638 20 S HA 0.454 4.933 4.470 0.015 0.000 0.302 20 S C 0.627 175.223 174.600 -0.006 0.000 1.096 20 S CA 0.106 58.304 58.200 -0.002 0.000 0.953 20 S CB 1.379 64.581 63.200 0.003 0.000 1.107 20 S HN 0.953 nan 8.310 nan 0.000 0.503 21 S N 0.375 116.071 115.700 -0.007 0.000 2.442 21 S HA 0.014 4.492 4.470 0.015 0.000 0.236 21 S C 1.786 176.384 174.600 -0.002 0.000 1.007 21 S CA 0.867 59.064 58.200 -0.005 0.000 0.965 21 S CB -1.275 61.923 63.200 -0.003 0.000 0.773 21 S HN 1.172 nan 8.310 nan 0.000 0.504 22 G N 0.809 109.608 108.800 -0.001 0.000 2.679 22 G HA2 0.358 4.327 3.960 0.015 0.000 0.212 22 G HA3 0.358 4.327 3.960 0.015 0.000 0.212 22 G C 1.081 175.980 174.900 -0.001 0.000 1.137 22 G CA 0.155 45.255 45.100 -0.001 0.000 0.787 22 G HN 1.440 nan 8.290 nan 0.000 0.534 23 G N -1.058 107.742 108.800 -0.000 0.000 2.144 23 G HA2 -0.120 3.849 3.960 0.015 0.000 0.218 23 G HA3 -0.120 3.849 3.960 0.015 0.000 0.218 23 G C 0.323 175.224 174.900 0.001 0.000 0.988 23 G CA 0.698 45.799 45.100 0.001 0.000 0.659 23 G HN 1.358 nan 8.290 nan 0.000 0.522 24 T N -2.262 112.293 114.554 0.001 0.000 2.912 24 T HA 0.692 5.051 4.350 0.015 0.000 0.288 24 T C -0.170 174.531 174.700 0.002 0.000 1.030 24 T CA -0.397 61.703 62.100 -0.000 0.000 1.020 24 T CB 2.775 71.640 68.868 -0.004 0.000 1.056 24 T HN 0.689 nan 8.240 nan 0.000 0.480 25 c N 2.402 121.003 118.600 0.000 0.000 2.498 25 c HA 0.892 5.471 4.570 0.015 0.000 0.316 25 c C 0.469 174.548 174.090 -0.018 0.000 1.209 25 c CA -0.689 55.641 56.329 0.002 0.000 1.518 25 c CB 1.157 43.676 42.510 0.015 0.000 2.147 25 c HN 1.169 nan 8.230 nan 0.000 0.483 26 T N 0.170 114.700 114.554 -0.041 0.000 2.841 26 T HA 0.475 4.833 4.350 0.015 0.000 0.283 26 T C -0.817 173.804 174.700 -0.132 0.000 1.000 26 T CA -0.499 61.557 62.100 -0.073 0.000 0.977 26 T CB 1.412 70.234 68.868 -0.076 0.000 0.979 26 T HN 0.760 nan 8.240 nan 0.000 0.446 27 Q N 1.815 121.539 119.800 -0.126 0.000 2.313 27 Q HA 0.197 4.546 4.340 0.015 0.000 0.266 27 Q C -0.594 175.236 176.000 -0.284 0.000 0.989 27 Q CA -0.274 55.425 55.803 -0.173 0.000 0.890 27 Q CB 0.483 29.162 28.738 -0.098 0.000 1.200 27 Q HN 0.546 nan 8.270 nan 0.000 0.396 28 Q N 2.183 121.683 119.800 -0.499 0.000 2.345 28 Q HA 0.425 4.773 4.340 0.015 0.000 0.268 28 Q C -1.090 174.666 176.000 -0.406 0.000 1.054 28 Q CA -0.470 54.946 55.803 -0.645 0.000 0.835 28 Q CB 2.315 30.150 28.738 -1.506 0.000 1.339 28 Q HN 0.584 nan 8.270 nan 0.000 0.447 29 T N 1.073 115.520 114.554 -0.179 0.000 2.791 29 T HA 0.695 5.054 4.350 0.015 0.000 0.288 29 T C -0.044 174.721 174.700 0.109 0.000 0.999 29 T CA -0.520 61.572 62.100 -0.012 0.000 0.952 29 T CB 1.322 70.186 68.868 -0.007 0.000 0.938 29 T HN 0.682 nan 8.240 nan 0.000 0.444 30 G N 1.640 110.578 108.800 0.230 0.000 3.262 30 G HA2 0.863 4.831 3.960 0.015 0.000 0.229 30 G HA3 0.863 4.831 3.960 0.015 0.000 0.229 30 G C -0.805 174.181 174.900 0.143 0.000 1.280 30 G CA -0.642 44.607 45.100 0.248 0.000 0.951 30 G HN 0.966 nan 8.290 nan 0.000 0.589 31 S N -2.407 113.349 115.700 0.093 0.000 2.636 31 S HA 0.682 5.161 4.470 0.015 0.000 0.268 31 S C -1.038 173.538 174.600 -0.039 0.000 1.159 31 S CA -0.107 58.108 58.200 0.025 0.000 0.815 31 S CB 1.185 64.406 63.200 0.036 0.000 1.130 31 S HN 1.906 nan 8.310 nan 0.000 0.471 32 V N -1.324 118.528 119.914 -0.103 0.000 2.769 32 V HA 0.998 5.127 4.120 0.015 0.000 0.312 32 V C -0.490 175.488 176.094 -0.193 0.000 1.061 32 V CA -0.763 61.453 62.300 -0.139 0.000 0.931 32 V CB 1.248 32.994 31.823 -0.129 0.000 1.010 32 V HN 1.300 nan 8.190 nan 0.000 0.433 33 V N 4.993 124.839 119.914 -0.114 0.000 2.656 33 V HA 0.621 4.750 4.120 0.015 0.000 0.307 33 V C -0.408 175.714 176.094 0.046 0.000 1.051 33 V CA -0.762 61.552 62.300 0.023 0.000 0.893 33 V CB 1.780 33.552 31.823 -0.085 0.000 0.999 33 V HN 1.056 nan 8.190 nan 0.000 0.426 34 I N 4.187 124.837 120.570 0.134 0.000 2.519 34 I HA 0.333 4.512 4.170 0.015 0.000 0.287 34 I C 0.466 176.518 176.117 -0.109 0.000 1.047 34 I CA -0.159 61.023 61.300 -0.196 0.000 1.381 34 I CB 1.238 38.958 38.000 -0.467 0.000 1.417 34 I HN 0.924 nan 8.210 nan 0.000 0.540 35 D N 4.753 125.017 120.400 -0.228 0.000 2.449 35 D HA 0.063 4.711 4.640 0.015 0.000 0.236 35 D C 1.105 177.565 176.300 0.267 0.000 1.149 35 D CA 0.758 54.833 54.000 0.123 0.000 0.878 35 D CB 1.379 42.214 40.800 0.058 0.000 1.198 35 D HN 0.633 nan 8.370 nan 0.000 0.446 36 A N 3.555 126.561 122.820 0.309 0.000 1.986 36 A HA -0.272 4.057 4.320 0.015 0.000 0.220 36 A C 1.969 179.717 177.584 0.273 0.000 1.171 36 A CA 1.586 53.788 52.037 0.275 0.000 0.640 36 A CB -0.646 18.504 19.000 0.251 0.000 0.811 36 A HN 0.737 nan 8.150 nan 0.000 0.451 37 N N -1.105 117.771 118.700 0.293 0.000 2.272 37 N HA -0.135 4.614 4.740 0.015 0.000 0.185 37 N C 1.276 176.811 175.510 0.042 0.000 1.014 37 N CA 1.049 54.163 53.050 0.106 0.000 0.870 37 N CB -0.212 38.258 38.487 -0.029 0.000 0.975 37 N HN 0.745 nan 8.380 nan 0.000 0.433 38 W N 1.062 122.369 121.300 0.013 0.000 3.003 38 W HA 0.129 4.796 4.660 0.012 0.000 0.257 38 W C 0.257 176.864 176.519 0.147 0.000 1.308 38 W CA -0.298 57.078 57.345 0.052 0.000 1.529 38 W CB 0.178 29.570 29.460 -0.113 0.000 1.115 38 W HN -0.019 nan 8.180 nan 0.000 0.659 39 R N -0.203 120.491 120.500 0.323 0.000 2.577 39 R HA 0.065 4.414 4.340 0.015 0.000 0.269 39 R C -0.371 176.152 176.300 0.373 0.000 1.084 39 R CA -0.778 55.526 56.100 0.340 0.000 1.163 39 R CB 0.523 30.988 30.300 0.274 0.000 1.100 39 R HN -0.234 nan 8.270 nan 0.000 0.547 40 W N 2.308 123.730 121.300 0.204 0.000 2.356 40 W HA 0.106 4.775 4.660 0.015 0.000 0.311 40 W C -0.928 175.699 176.519 0.181 0.000 1.328 40 W CA -0.178 57.282 57.345 0.192 0.000 1.251 40 W CB 0.566 30.153 29.460 0.213 0.000 1.280 40 W HN 0.339 nan 8.180 nan 0.000 0.524 41 T N 7.646 122.333 114.554 0.222 0.000 2.772 41 T HA 0.384 4.743 4.350 0.015 0.000 0.288 41 T C -0.748 173.909 174.700 -0.073 0.000 0.994 41 T CA -0.238 61.859 62.100 -0.004 0.000 0.951 41 T CB 0.689 69.661 68.868 0.174 0.000 0.933 41 T HN 0.507 nan 8.240 nan 0.000 0.447 42 H N 0.729 119.590 119.070 -0.348 0.000 2.931 42 H HA 0.825 5.390 4.556 0.015 0.000 0.331 42 H C -0.360 174.863 175.328 -0.175 0.000 1.273 42 H CA -1.320 54.559 56.048 -0.281 0.000 1.171 42 H CB 0.529 29.939 29.762 -0.586 0.000 1.898 42 H HN 0.632 nan 8.280 nan 0.000 0.562 43 A N 0.361 123.226 122.820 0.075 0.000 2.462 43 A HA 0.214 4.543 4.320 0.015 0.000 0.243 43 A C 1.542 179.129 177.584 0.006 0.000 1.076 43 A CA 0.172 52.228 52.037 0.032 0.000 0.773 43 A CB -0.399 18.643 19.000 0.070 0.000 1.010 43 A HN 0.984 nan 8.150 nan 0.000 0.493 44 T N -0.260 114.254 114.554 -0.066 0.000 2.833 44 T HA -0.185 4.174 4.350 0.015 0.000 0.269 44 T C 0.972 175.667 174.700 -0.009 0.000 1.054 44 T CA 1.569 63.620 62.100 -0.082 0.000 1.135 44 T CB -0.442 68.374 68.868 -0.088 0.000 0.869 44 T HN 0.817 nan 8.240 nan 0.000 0.466 45 N N 1.482 120.189 118.700 0.012 0.000 2.280 45 N HA 0.148 4.897 4.740 0.015 0.000 0.192 45 N C 0.286 175.817 175.510 0.035 0.000 1.109 45 N CA 0.178 53.239 53.050 0.019 0.000 0.855 45 N CB 0.332 38.825 38.487 0.011 0.000 0.974 45 N HN 0.679 nan 8.380 nan 0.000 0.482 46 S N -1.707 114.029 115.700 0.060 0.000 2.727 46 S HA 0.400 4.879 4.470 0.015 0.000 0.278 46 S C 0.041 174.658 174.600 0.030 0.000 1.186 46 S CA -0.177 58.052 58.200 0.048 0.000 0.836 46 S CB 0.585 63.815 63.200 0.049 0.000 1.186 46 S HN 0.092 nan 8.310 nan 0.000 0.499 47 S N -0.376 115.331 115.700 0.012 0.000 2.605 47 S HA 0.224 4.703 4.470 0.015 0.000 0.217 47 S C 0.366 175.078 174.600 0.187 0.000 0.958 47 S CA -0.197 58.010 58.200 0.012 0.000 0.919 47 S CB -0.765 62.529 63.200 0.158 0.000 0.780 47 S HN 0.756 nan 8.310 nan 0.000 0.507 48 T N 4.542 119.183 114.554 0.145 0.000 2.817 48 T HA 0.170 4.529 4.350 0.015 0.000 0.295 48 T C -0.005 174.829 174.700 0.224 0.000 0.958 48 T CA -0.195 62.003 62.100 0.163 0.000 1.157 48 T CB -0.048 68.884 68.868 0.107 0.000 0.898 48 T HN 0.326 nan 8.240 nan 0.000 0.536 49 N N 1.684 120.544 118.700 0.266 0.000 2.483 49 N HA 0.091 4.839 4.740 0.015 0.000 0.264 49 N C 0.739 176.364 175.510 0.191 0.000 1.197 49 N CA -0.425 52.803 53.050 0.297 0.000 0.927 49 N CB 0.444 39.100 38.487 0.281 0.000 1.065 49 N HN 0.621 nan 8.380 nan 0.000 0.461 50 c N 1.115 119.835 118.600 0.200 0.000 2.533 50 c HA 0.115 4.694 4.570 0.015 0.000 0.272 50 c C 0.375 174.602 174.090 0.229 0.000 1.371 50 c CA 0.080 56.546 56.329 0.228 0.000 1.758 50 c CB -1.220 41.460 42.510 0.284 0.000 1.972 50 c HN 0.705 nan 8.230 nan 0.000 0.522 51 Y N 0.554 120.809 120.300 -0.076 0.000 2.421 51 Y HA 0.572 5.132 4.550 0.016 0.000 0.339 51 Y C -1.335 174.459 175.900 -0.176 0.000 0.996 51 Y CA -0.671 57.209 58.100 -0.367 0.000 1.046 51 Y CB 0.848 38.819 38.460 -0.816 0.000 1.226 51 Y HN 0.010 nan 8.280 nan 0.000 0.445 52 D N 3.598 123.618 120.400 -0.634 0.000 2.990 52 D HA 0.480 5.129 4.640 0.015 0.000 0.227 52 D C 0.443 176.427 176.300 -0.525 0.000 1.249 52 D CA 1.051 54.824 54.000 -0.377 0.000 0.891 52 D CB 2.082 42.778 40.800 -0.172 0.000 1.647 52 D HN 0.968 nan 8.370 nan 0.000 0.530 53 G N 4.145 112.745 108.800 -0.333 0.000 2.601 53 G HA2 -0.333 3.636 3.960 0.015 0.000 0.306 53 G HA3 -0.333 3.636 3.960 0.015 0.000 0.306 53 G C 0.422 175.124 174.900 -0.332 0.000 1.172 53 G CA 0.812 45.764 45.100 -0.246 0.000 0.966 53 G HN 0.713 nan 8.290 nan 0.000 0.542 54 N N 1.059 119.575 118.700 -0.307 0.000 2.377 54 N HA 0.370 5.119 4.740 0.015 0.000 0.259 54 N C 0.084 175.568 175.510 -0.043 0.000 1.332 54 N CA 1.079 54.074 53.050 -0.093 0.000 0.877 54 N CB 0.244 38.790 38.487 0.098 0.000 1.299 54 N HN 1.256 nan 8.380 nan 0.000 0.501 55 T N -3.890 110.357 114.554 -0.512 0.000 2.903 55 T HA 0.599 4.957 4.350 0.015 0.000 0.299 55 T C -0.995 173.380 174.700 -0.542 0.000 1.093 55 T CA -0.730 61.195 62.100 -0.293 0.000 1.002 55 T CB 1.214 70.041 68.868 -0.068 0.000 1.127 55 T HN 0.142 nan 8.240 nan 0.000 0.488 56 W N 0.962 122.083 121.300 -0.298 0.000 2.359 56 W HA 0.594 5.263 4.660 0.014 0.000 0.344 56 W C 0.973 177.417 176.519 -0.124 0.000 1.170 56 W CA -0.563 56.658 57.345 -0.206 0.000 1.296 56 W CB 1.157 30.476 29.460 -0.236 0.000 1.197 56 W HN 0.740 nan 8.180 nan 0.000 0.618 57 S N 1.182 117.005 115.700 0.205 0.000 2.465 57 S HA 0.026 4.505 4.470 0.015 0.000 0.280 57 S C 1.267 175.927 174.600 0.099 0.000 1.232 57 S CA 0.032 58.301 58.200 0.114 0.000 1.066 57 S CB 0.298 63.565 63.200 0.112 0.000 0.929 57 S HN 0.517 nan 8.310 nan 0.000 0.494 58 S N 3.447 119.186 115.700 0.065 0.000 2.474 58 S HA -0.119 4.360 4.470 0.015 0.000 0.235 58 S C 1.761 176.374 174.600 0.021 0.000 0.997 58 S CA 1.213 59.435 58.200 0.038 0.000 0.949 58 S CB -0.857 62.363 63.200 0.034 0.000 0.766 58 S HN 0.909 nan 8.310 nan 0.000 0.517 59 T N 0.466 115.037 114.554 0.028 0.000 2.901 59 T HA 0.262 4.620 4.350 0.015 0.000 0.252 59 T C 1.779 176.490 174.700 0.018 0.000 1.035 59 T CA 0.331 62.443 62.100 0.020 0.000 1.142 59 T CB -0.671 68.210 68.868 0.023 0.000 0.869 59 T HN 0.335 nan 8.240 nan 0.000 0.442 60 L N 0.221 121.465 121.223 0.035 0.000 2.240 60 L HA 0.225 4.573 4.340 0.015 0.000 0.211 60 L C 0.816 177.696 176.870 0.016 0.000 1.106 60 L CA 0.299 55.161 54.840 0.037 0.000 0.793 60 L CB 0.024 42.125 42.059 0.070 0.000 0.927 60 L HN 0.379 nan 8.230 nan 0.000 0.446 61 c N 0.364 118.966 118.600 0.004 0.000 3.273 61 c HA 0.258 4.837 4.570 0.015 0.000 0.227 61 c C -0.899 173.118 174.090 -0.122 0.000 1.409 61 c CA -0.920 55.355 56.329 -0.089 0.000 1.516 61 c CB 0.075 42.506 42.510 -0.131 0.000 1.853 61 c HN 0.219 nan 8.230 nan 0.000 0.472 62 P HA -0.048 nan 4.420 nan 0.000 0.225 62 P C -0.080 177.161 177.300 -0.099 0.000 1.156 62 P CA 1.502 64.560 63.100 -0.070 0.000 0.787 62 P CB 0.387 32.061 31.700 -0.042 0.000 0.802 63 D N -3.630 116.690 120.400 -0.134 0.000 2.615 63 D HA 0.167 4.816 4.640 0.015 0.000 0.267 63 D C 0.601 176.781 176.300 -0.200 0.000 1.236 63 D CA -0.822 53.093 54.000 -0.142 0.000 0.839 63 D CB -0.153 40.596 40.800 -0.086 0.000 1.380 63 D HN -0.433 nan 8.370 nan 0.000 0.433 64 N N 0.142 118.727 118.700 -0.192 0.000 2.104 64 N HA -0.144 4.605 4.740 0.015 0.000 0.190 64 N C 1.092 176.512 175.510 -0.150 0.000 1.024 64 N CA 1.362 54.281 53.050 -0.218 0.000 0.853 64 N CB -0.191 38.196 38.487 -0.166 0.000 1.008 64 N HN 0.558 nan 8.380 nan 0.000 0.424 65 E N -0.196 119.944 120.200 -0.100 0.000 2.046 65 E HA -0.053 4.306 4.350 0.015 0.000 0.190 65 E C 1.734 178.303 176.600 -0.051 0.000 0.982 65 E CA 1.309 57.672 56.400 -0.062 0.000 0.800 65 E CB -0.176 29.496 29.700 -0.048 0.000 0.756 65 E HN 0.322 nan 8.360 nan 0.000 0.449 66 T N 0.989 115.506 114.554 -0.061 0.000 2.746 66 T HA -0.214 4.145 4.350 0.015 0.000 0.267 66 T C 2.095 176.768 174.700 -0.045 0.000 1.039 66 T CA 1.105 63.176 62.100 -0.048 0.000 1.142 66 T CB -0.575 68.263 68.868 -0.050 0.000 0.866 66 T HN 0.294 nan 8.240 nan 0.000 0.444 67 c N 1.682 120.232 118.600 -0.084 0.000 2.432 67 c HA 0.064 4.643 4.570 0.015 0.000 0.277 67 c C 3.157 177.274 174.090 0.045 0.000 1.249 67 c CA 0.789 57.072 56.329 -0.076 0.000 1.725 67 c CB -1.470 40.869 42.510 -0.286 0.000 2.028 67 c HN 0.608 nan 8.230 nan 0.000 0.477 68 A N 0.154 123.012 122.820 0.063 0.000 1.933 68 A HA -0.166 4.162 4.320 0.015 0.000 0.218 68 A C 2.211 179.816 177.584 0.034 0.000 1.175 68 A CA 1.793 53.921 52.037 0.151 0.000 0.628 68 A CB -0.535 18.532 19.000 0.112 0.000 0.814 68 A HN 0.784 nan 8.150 nan 0.000 0.444 69 K N -0.532 119.870 120.400 0.003 0.000 2.155 69 K HA -0.032 4.297 4.320 0.015 0.000 0.203 69 K C 1.123 177.709 176.600 -0.025 0.000 1.052 69 K CA 1.126 57.401 56.287 -0.020 0.000 0.948 69 K CB -0.109 32.379 32.500 -0.021 0.000 0.728 69 K HN 0.343 nan 8.250 nan 0.000 0.448 70 N N -0.046 118.649 118.700 -0.008 0.000 2.424 70 N HA 0.004 4.753 4.740 0.015 0.000 0.178 70 N C 0.101 175.603 175.510 -0.015 0.000 1.060 70 N CA 0.377 53.422 53.050 -0.008 0.000 0.901 70 N CB 0.179 38.671 38.487 0.008 0.000 0.979 70 N HN 0.082 nan 8.380 nan 0.000 0.451 71 c N 0.662 119.264 118.600 0.004 0.000 2.454 71 c HA 0.750 5.329 4.570 0.015 0.000 0.336 71 c C 0.637 174.626 174.090 -0.168 0.000 1.189 71 c CA -1.443 54.873 56.329 -0.022 0.000 1.877 71 c CB 0.780 43.401 42.510 0.186 0.000 2.348 71 c HN 0.519 nan 8.230 nan 0.000 0.508 72 c N 1.168 119.572 118.600 -0.326 0.000 2.994 72 c HA 0.850 5.429 4.570 0.015 0.000 0.304 72 c C -0.891 172.882 174.090 -0.529 0.000 1.273 72 c CA -0.925 55.130 56.329 -0.457 0.000 1.537 72 c CB -0.255 41.968 42.510 -0.477 0.000 2.001 72 c HN 0.865 nan 8.230 nan 0.000 0.471 73 L N 2.010 122.938 121.223 -0.491 0.000 2.343 73 L HA 0.563 4.912 4.340 0.015 0.000 0.275 73 L C 0.167 176.838 176.870 -0.331 0.000 1.056 73 L CA 0.211 54.851 54.840 -0.333 0.000 0.804 73 L CB 0.975 42.895 42.059 -0.233 0.000 1.203 73 L HN 0.755 nan 8.230 nan 0.000 0.440 74 D N 0.148 120.515 120.400 -0.055 0.000 2.467 74 D HA 0.382 5.031 4.640 0.015 0.000 0.245 74 D C -0.225 176.307 176.300 0.388 0.000 1.038 74 D CA -0.307 53.770 54.000 0.129 0.000 1.038 74 D CB 2.344 43.272 40.800 0.212 0.000 1.278 74 D HN 0.575 nan 8.370 nan 0.000 0.564 75 G N -0.741 108.304 108.800 0.409 0.000 2.636 75 G HA2 0.468 4.437 3.960 0.015 0.000 0.246 75 G HA3 0.468 4.437 3.960 0.015 0.000 0.246 75 G C -0.799 174.267 174.900 0.278 0.000 1.216 75 G CA -0.024 45.280 45.100 0.341 0.000 0.854 75 G HN 0.419 nan 8.290 nan 0.000 0.572 76 A N -0.383 122.537 122.820 0.167 0.000 2.371 76 A HA 0.742 5.071 4.320 0.015 0.000 0.311 76 A C 0.173 177.799 177.584 0.070 0.000 1.068 76 A CA -0.114 51.989 52.037 0.111 0.000 0.744 76 A CB 1.642 20.495 19.000 -0.244 0.000 1.239 76 A HN 1.807 nan 8.150 nan 0.000 0.435 77 A N 2.120 125.026 122.820 0.144 0.000 2.798 77 A HA 0.509 4.838 4.320 0.015 0.000 0.316 77 A C 0.386 178.072 177.584 0.170 0.000 1.506 77 A CA -0.393 51.726 52.037 0.136 0.000 1.162 77 A CB -0.851 18.187 19.000 0.063 0.000 1.138 77 A HN 0.822 nan 8.150 nan 0.000 0.532 78 Y N 1.941 122.387 120.300 0.244 0.000 2.069 78 Y HA -0.359 4.199 4.550 0.014 0.000 0.278 78 Y C 2.615 178.632 175.900 0.195 0.000 1.175 78 Y CA 2.835 61.086 58.100 0.252 0.000 1.134 78 Y CB -0.442 38.099 38.460 0.135 0.000 0.965 78 Y HN 0.650 nan 8.280 nan 0.000 0.498 79 A N -0.392 122.588 122.820 0.267 0.000 1.840 79 A HA -0.166 4.163 4.320 0.015 0.000 0.214 79 A C 2.443 180.081 177.584 0.091 0.000 1.198 79 A CA 2.020 54.154 52.037 0.162 0.000 0.608 79 A CB -1.279 17.796 19.000 0.125 0.000 0.839 79 A HN 0.483 nan 8.150 nan 0.000 0.443 80 S N -1.097 114.636 115.700 0.056 0.000 2.383 80 S HA -0.114 4.364 4.470 0.015 0.000 0.227 80 S C 1.715 176.270 174.600 -0.075 0.000 1.026 80 S CA 1.981 60.179 58.200 -0.002 0.000 0.981 80 S CB -0.811 62.387 63.200 -0.005 0.000 0.818 80 S HN 0.469 nan 8.310 nan 0.000 0.472 81 T N 0.000 114.460 114.554 -0.158 0.000 3.033 81 T HA 0.236 4.595 4.350 0.015 0.000 0.248 81 T C 0.732 175.107 174.700 -0.541 0.000 1.040 81 T CA 0.603 62.449 62.100 -0.423 0.000 1.133 81 T CB -0.215 68.240 68.868 -0.688 0.000 0.895 81 T HN 0.554 nan 8.240 nan 0.000 0.465 82 Y N 0.433 120.746 120.300 0.022 0.000 2.467 82 Y HA 0.459 5.019 4.550 0.016 0.000 0.250 82 Y C 1.746 177.682 175.900 0.060 0.000 1.155 82 Y CA -0.615 57.507 58.100 0.037 0.000 1.249 82 Y CB 0.085 38.526 38.460 -0.032 0.000 1.146 82 Y HN 0.252 nan 8.280 nan 0.000 0.524 83 G N 1.119 110.013 108.800 0.157 0.000 2.249 83 G HA2 -0.257 3.712 3.960 0.015 0.000 0.273 83 G HA3 -0.257 3.712 3.960 0.015 0.000 0.273 83 G C -0.381 174.614 174.900 0.158 0.000 1.036 83 G CA 0.384 45.565 45.100 0.135 0.000 0.824 83 G HN 0.154 nan 8.290 nan 0.000 0.504 84 V N 1.228 121.264 119.914 0.203 0.000 2.370 84 V HA 0.816 4.945 4.120 0.015 0.000 0.283 84 V C 0.596 176.794 176.094 0.173 0.000 1.023 84 V CA 0.300 62.716 62.300 0.194 0.000 0.857 84 V CB 1.585 33.564 31.823 0.259 0.000 0.985 84 V HN 0.870 nan 8.190 nan 0.000 0.443 85 T N 0.768 115.392 114.554 0.118 0.000 2.896 85 T HA 0.835 5.194 4.350 0.015 0.000 0.297 85 T C -0.419 174.321 174.700 0.067 0.000 1.108 85 T CA -0.580 61.574 62.100 0.089 0.000 1.004 85 T CB 2.213 71.128 68.868 0.079 0.000 1.159 85 T HN 0.743 nan 8.240 nan 0.000 0.499 86 T N -1.925 112.659 114.554 0.050 0.000 2.906 86 T HA 0.786 5.145 4.350 0.015 0.000 0.295 86 T C -0.694 174.033 174.700 0.046 0.000 1.075 86 T CA -0.908 61.221 62.100 0.048 0.000 1.005 86 T CB 1.837 70.724 68.868 0.032 0.000 1.136 86 T HN 0.965 nan 8.240 nan 0.000 0.498 87 S N 0.560 116.291 115.700 0.052 0.000 2.536 87 S HA 0.584 5.062 4.470 0.015 0.000 0.246 87 S C 0.739 175.370 174.600 0.052 0.000 1.077 87 S CA 0.588 58.816 58.200 0.046 0.000 1.091 87 S CB -0.048 63.178 63.200 0.043 0.000 1.148 87 S HN 2.147 nan 8.310 nan 0.000 0.447 88 G N 5.375 114.204 108.800 0.049 0.000 2.574 88 G HA2 -0.375 3.593 3.960 0.015 0.000 0.301 88 G HA3 -0.375 3.593 3.960 0.015 0.000 0.301 88 G C 0.394 175.338 174.900 0.074 0.000 1.166 88 G CA 0.817 45.949 45.100 0.053 0.000 0.971 88 G HN 1.377 nan 8.290 nan 0.000 0.542 89 N N 0.719 119.469 118.700 0.082 0.000 2.268 89 N HA 0.420 5.169 4.740 0.015 0.000 0.204 89 N C 0.340 175.921 175.510 0.118 0.000 1.124 89 N CA 1.075 54.192 53.050 0.113 0.000 0.838 89 N CB 0.866 39.421 38.487 0.113 0.000 0.994 89 N HN 0.688 nan 8.380 nan 0.000 0.489 90 S N 0.256 116.015 115.700 0.099 0.000 2.472 90 S HA 0.656 5.134 4.470 0.015 0.000 0.303 90 S C -1.259 173.402 174.600 0.102 0.000 1.099 90 S CA -0.836 57.426 58.200 0.103 0.000 1.077 90 S CB 0.548 63.795 63.200 0.079 0.000 1.031 90 S HN 0.312 nan 8.310 nan 0.000 0.487 91 L N 4.015 125.315 121.223 0.128 0.000 2.381 91 L HA 0.729 5.078 4.340 0.015 0.000 0.274 91 L C -0.890 176.053 176.870 0.122 0.000 0.988 91 L CA 0.138 55.053 54.840 0.126 0.000 0.824 91 L CB 2.024 44.173 42.059 0.149 0.000 1.263 91 L HN 0.588 nan 8.230 nan 0.000 0.410 92 S N 5.540 121.295 115.700 0.091 0.000 2.513 92 S HA 0.749 5.228 4.470 0.015 0.000 0.299 92 S C -0.676 173.978 174.600 0.089 0.000 1.087 92 S CA -0.423 57.817 58.200 0.067 0.000 1.012 92 S CB 1.361 64.591 63.200 0.051 0.000 1.044 92 S HN 0.528 nan 8.310 nan 0.000 0.485 93 I N 2.419 123.041 120.570 0.086 0.000 2.447 93 I HA 0.336 4.514 4.170 0.015 0.000 0.287 93 I C -0.906 175.288 176.117 0.129 0.000 1.023 93 I CA -0.789 60.583 61.300 0.119 0.000 1.083 93 I CB 1.795 39.881 38.000 0.142 0.000 1.245 93 I HN 0.394 nan 8.210 nan 0.000 0.434 94 D N 4.090 124.577 120.400 0.146 0.000 2.304 94 D HA 0.102 4.750 4.640 0.015 0.000 0.247 94 D C 0.551 177.003 176.300 0.254 0.000 1.089 94 D CA -0.247 53.853 54.000 0.166 0.000 0.910 94 D CB 1.521 42.398 40.800 0.128 0.000 1.199 94 D HN 0.319 nan 8.370 nan 0.000 0.426 95 F N 1.882 121.881 119.950 0.082 0.000 2.039 95 F HA -0.034 4.501 4.527 0.014 0.000 0.294 95 F C 0.462 176.336 175.800 0.123 0.000 1.130 95 F CA 0.877 58.938 58.000 0.103 0.000 1.189 95 F CB 0.105 39.146 39.000 0.070 0.000 0.983 95 F HN 0.065 nan 8.300 nan 0.000 0.471 96 V N 1.040 120.912 119.914 -0.069 0.000 2.487 96 V HA 0.365 4.494 4.120 0.015 0.000 0.298 96 V C -0.577 175.497 176.094 -0.034 0.000 1.028 96 V CA -0.606 61.588 62.300 -0.176 0.000 0.860 96 V CB 1.464 33.124 31.823 -0.271 0.000 0.991 96 V HN 0.144 nan 8.190 nan 0.000 0.427 97 T N 4.690 119.231 114.554 -0.022 0.000 2.809 97 T HA 0.396 4.755 4.350 0.015 0.000 0.284 97 T C -0.626 174.049 174.700 -0.041 0.000 0.992 97 T CA -0.527 61.565 62.100 -0.013 0.000 0.957 97 T CB 1.396 70.266 68.868 0.003 0.000 0.942 97 T HN 0.499 nan 8.240 nan 0.000 0.439 98 Q N 2.617 122.394 119.800 -0.039 0.000 2.368 98 Q HA 0.499 4.847 4.340 0.015 0.000 0.256 98 Q C 0.250 176.217 176.000 -0.055 0.000 0.980 98 Q CA -0.254 55.520 55.803 -0.048 0.000 0.887 98 Q CB 1.735 30.451 28.738 -0.036 0.000 1.221 98 Q HN 0.917 nan 8.270 nan 0.000 0.458 99 S N 1.062 116.717 115.700 -0.075 0.000 4.413 99 S HA 0.511 4.990 4.470 0.015 0.000 0.213 99 S C 1.157 175.707 174.600 -0.083 0.000 1.104 99 S CA 0.169 58.319 58.200 -0.083 0.000 1.790 99 S CB -0.133 62.998 63.200 -0.115 0.000 0.973 99 S HN 0.426 nan 8.310 nan 0.000 0.757 100 A N 0.630 123.389 122.820 -0.102 0.000 2.015 100 A HA 0.232 4.561 4.320 0.015 0.000 0.219 100 A C 0.804 178.330 177.584 -0.097 0.000 1.163 100 A CA 1.386 53.362 52.037 -0.102 0.000 0.646 100 A CB -0.833 18.089 19.000 -0.130 0.000 0.806 100 A HN 0.777 nan 8.150 nan 0.000 0.448 101 Q N -1.723 118.016 119.800 -0.103 0.000 2.544 101 Q HA 0.612 4.961 4.340 0.015 0.000 0.291 101 Q C -0.692 175.262 176.000 -0.077 0.000 1.068 101 Q CA -0.936 54.815 55.803 -0.087 0.000 0.785 101 Q CB 1.038 29.721 28.738 -0.092 0.000 1.481 101 Q HN 0.159 nan 8.270 nan 0.000 0.430 102 K N 0.974 121.339 120.400 -0.058 0.000 2.227 102 K HA 0.397 4.726 4.320 0.015 0.000 0.280 102 K C -1.149 175.433 176.600 -0.031 0.000 1.041 102 K CA -0.307 55.951 56.287 -0.049 0.000 0.905 102 K CB 0.547 33.022 32.500 -0.043 0.000 1.068 102 K HN 0.703 nan 8.250 nan 0.000 0.470 103 N N 2.725 121.413 118.700 -0.020 0.000 2.362 103 N HA 0.297 5.045 4.740 0.015 0.000 0.298 103 N C -1.817 173.734 175.510 0.069 0.000 1.048 103 N CA -0.685 52.402 53.050 0.062 0.000 0.858 103 N CB 1.727 40.263 38.487 0.080 0.000 1.218 103 N HN 0.213 nan 8.380 nan 0.000 0.488 104 V N 3.120 123.122 119.914 0.146 0.000 2.376 104 V HA 0.747 4.876 4.120 0.015 0.000 0.287 104 V C 0.961 177.293 176.094 0.397 0.000 1.015 104 V CA 0.085 62.447 62.300 0.104 0.000 0.834 104 V CB 0.201 32.053 31.823 0.048 0.000 1.001 104 V HN 1.046 nan 8.190 nan 0.000 0.428 105 G N 4.220 113.255 108.800 0.391 0.000 2.641 105 G HA2 0.316 4.284 3.960 0.015 0.000 0.254 105 G HA3 0.316 4.284 3.960 0.015 0.000 0.254 105 G C -0.081 175.046 174.900 0.377 0.000 1.315 105 G CA 0.132 45.521 45.100 0.481 0.000 0.907 105 G HN 2.196 nan 8.290 nan 0.000 0.572 106 A N -1.161 121.703 122.820 0.074 0.000 2.583 106 A HA 0.853 5.182 4.320 0.015 0.000 0.292 106 A C -0.458 176.675 177.584 -0.752 0.000 1.045 106 A CA 0.699 52.295 52.037 -0.735 0.000 0.672 106 A CB 1.349 20.068 19.000 -0.469 0.000 1.283 106 A HN 1.718 nan 8.150 nan 0.000 0.419 107 R N 0.922 120.653 120.500 -1.283 0.000 2.502 107 R HA 0.735 5.084 4.340 0.015 0.000 0.300 107 R C -1.824 173.908 176.300 -0.948 0.000 0.984 107 R CA -0.443 55.127 56.100 -0.882 0.000 0.882 107 R CB 0.902 30.712 30.300 -0.816 0.000 1.180 107 R HN 0.695 nan 8.270 nan 0.000 0.444 108 L N 3.920 124.658 121.223 -0.809 0.000 2.341 108 L HA 0.609 4.958 4.340 0.015 0.000 0.267 108 L C -1.199 175.120 176.870 -0.919 0.000 1.009 108 L CA -1.122 53.261 54.840 -0.761 0.000 0.819 108 L CB 1.716 43.547 42.059 -0.380 0.000 1.323 108 L HN 0.519 nan 8.230 nan 0.000 0.425 109 Y N 0.980 121.136 120.300 -0.240 0.000 2.446 109 Y HA 0.531 5.091 4.550 0.017 0.000 0.345 109 Y C -0.369 175.421 175.900 -0.183 0.000 0.984 109 Y CA -1.001 56.928 58.100 -0.286 0.000 1.058 109 Y CB 1.789 40.023 38.460 -0.376 0.000 1.220 109 Y HN 0.281 nan 8.280 nan 0.000 0.455 110 L N 3.973 125.170 121.223 -0.043 0.000 2.319 110 L HA 0.468 4.817 4.340 0.015 0.000 0.280 110 L C -0.683 176.230 176.870 0.071 0.000 1.099 110 L CA -0.062 54.760 54.840 -0.030 0.000 0.828 110 L CB 0.172 42.174 42.059 -0.094 0.000 1.150 110 L HN 0.620 nan 8.230 nan 0.000 0.442 111 M N 4.134 123.769 119.600 0.058 0.000 2.478 111 M HA 0.430 4.918 4.480 0.015 0.000 0.327 111 M C 0.885 177.228 176.300 0.071 0.000 1.187 111 M CA -0.328 55.011 55.300 0.065 0.000 1.022 111 M CB 1.772 34.339 32.600 -0.055 0.000 1.629 111 M HN 0.777 nan 8.290 nan 0.000 0.461 112 A N 1.050 123.901 122.820 0.051 0.000 1.956 112 A HA 0.159 4.488 4.320 0.015 0.000 0.212 112 A C 0.914 178.525 177.584 0.045 0.000 1.188 112 A CA 1.135 53.209 52.037 0.061 0.000 0.675 112 A CB 0.072 19.086 19.000 0.023 0.000 0.845 112 A HN 0.840 nan 8.150 nan 0.000 0.455 113 S N -2.366 113.341 115.700 0.012 0.000 2.794 113 S HA 0.357 4.835 4.470 0.015 0.000 0.299 113 S C -0.125 174.481 174.600 0.009 0.000 1.179 113 S CA -0.126 58.082 58.200 0.013 0.000 0.838 113 S CB 0.660 63.860 63.200 -0.001 0.000 1.206 113 S HN 0.128 nan 8.310 nan 0.000 0.523 114 D N 0.771 121.199 120.400 0.046 0.000 2.310 114 D HA -0.012 4.637 4.640 0.015 0.000 0.212 114 D C 1.052 177.395 176.300 0.073 0.000 0.965 114 D CA 1.830 55.902 54.000 0.121 0.000 0.879 114 D CB 0.051 40.913 40.800 0.102 0.000 0.921 114 D HN 0.782 nan 8.370 nan 0.000 0.510 115 T N -2.967 111.577 114.554 -0.016 0.000 3.091 115 T HA 0.117 4.476 4.350 0.015 0.000 0.277 115 T C 0.550 175.151 174.700 -0.165 0.000 0.996 115 T CA -0.392 61.669 62.100 -0.065 0.000 0.897 115 T CB 0.717 69.567 68.868 -0.030 0.000 1.109 115 T HN -0.017 nan 8.240 nan 0.000 0.534 116 T N -0.476 113.969 114.554 -0.182 0.000 2.900 116 T HA 0.678 5.036 4.350 0.015 0.000 0.303 116 T C -1.391 173.192 174.700 -0.195 0.000 1.142 116 T CA -0.800 61.160 62.100 -0.233 0.000 1.007 116 T CB 1.408 70.210 68.868 -0.110 0.000 1.156 116 T HN 0.051 nan 8.240 nan 0.000 0.490 117 Y N 0.967 121.229 120.300 -0.063 0.000 2.301 117 Y HA 0.558 5.115 4.550 0.013 0.000 0.325 117 Y C 0.789 176.645 175.900 -0.073 0.000 1.203 117 Y CA -0.855 57.203 58.100 -0.071 0.000 1.255 117 Y CB 0.906 39.311 38.460 -0.092 0.000 1.232 117 Y HN 0.700 nan 8.280 nan 0.000 0.501 118 Q N 2.607 122.468 119.800 0.101 0.000 2.296 118 Q HA 0.176 4.525 4.340 0.015 0.000 0.262 118 Q C -1.089 174.843 176.000 -0.114 0.000 0.981 118 Q CA -0.054 55.704 55.803 -0.075 0.000 0.905 118 Q CB 0.501 29.144 28.738 -0.158 0.000 1.186 118 Q HN 0.478 nan 8.270 nan 0.000 0.399 119 E N 3.542 123.625 120.200 -0.194 0.000 2.191 119 E HA 0.362 4.721 4.350 0.015 0.000 0.274 119 E C -0.952 175.455 176.600 -0.321 0.000 0.948 119 E CA -0.410 55.918 56.400 -0.121 0.000 0.802 119 E CB 1.039 30.701 29.700 -0.064 0.000 1.137 119 E HN 0.505 nan 8.360 nan 0.000 0.397 120 F N 0.119 119.948 119.950 -0.201 0.000 2.520 120 F HA 0.256 4.791 4.527 0.012 0.000 0.322 120 F C 0.502 176.118 175.800 -0.307 0.000 1.103 120 F CA -0.656 57.113 58.000 -0.384 0.000 0.926 120 F CB 2.040 40.626 39.000 -0.689 0.000 1.154 120 F HN 0.032 nan 8.300 nan 0.000 0.453 121 T N 4.933 119.508 114.554 0.035 0.000 2.781 121 T HA 0.332 4.691 4.350 0.015 0.000 0.305 121 T C 1.331 176.091 174.700 0.099 0.000 1.001 121 T CA -0.347 61.766 62.100 0.022 0.000 0.950 121 T CB 0.497 69.405 68.868 0.065 0.000 0.955 121 T HN 0.497 nan 8.240 nan 0.000 0.471 122 L N 2.558 123.683 121.223 -0.163 0.000 2.131 122 L HA 0.152 4.501 4.340 0.015 0.000 0.206 122 L C 1.091 177.913 176.870 -0.081 0.000 1.087 122 L CA 0.281 54.965 54.840 -0.259 0.000 0.767 122 L CB -0.251 41.208 42.059 -1.000 0.000 0.917 122 L HN 0.444 nan 8.230 nan 0.000 0.441 123 L N 1.366 122.550 121.223 -0.064 0.000 2.628 123 L HA 0.128 4.477 4.340 0.015 0.000 0.274 123 L C 1.151 178.078 176.870 0.096 0.000 1.209 123 L CA 1.330 56.204 54.840 0.057 0.000 0.930 123 L CB 0.211 42.282 42.059 0.021 0.000 1.183 123 L HN 0.365 nan 8.230 nan 0.000 0.492 124 G N 2.406 111.289 108.800 0.138 0.000 2.179 124 G HA2 -0.276 3.692 3.960 0.015 0.000 0.260 124 G HA3 -0.276 3.692 3.960 0.015 0.000 0.260 124 G C 0.466 175.413 174.900 0.079 0.000 0.977 124 G CA 0.295 45.453 45.100 0.097 0.000 0.641 124 G HN 0.665 nan 8.290 nan 0.000 0.533 125 N N 0.371 119.140 118.700 0.116 0.000 2.619 125 N HA 0.618 5.367 4.740 0.015 0.000 0.294 125 N C -0.368 175.250 175.510 0.180 0.000 1.279 125 N CA -0.008 53.054 53.050 0.021 0.000 0.867 125 N CB 1.465 39.852 38.487 -0.167 0.000 1.329 125 N HN 0.708 nan 8.380 nan 0.000 0.557 126 E N -0.511 119.738 120.200 0.083 0.000 2.343 126 E HA 0.493 4.852 4.350 0.015 0.000 0.270 126 E C -1.667 175.138 176.600 0.342 0.000 0.895 126 E CA -0.722 55.815 56.400 0.228 0.000 0.767 126 E CB 2.103 31.857 29.700 0.089 0.000 1.248 126 E HN 0.337 nan 8.360 nan 0.000 0.440 127 F N 1.704 121.832 119.950 0.296 0.000 2.493 127 F HA 0.508 5.045 4.527 0.017 0.000 0.329 127 F C -0.868 175.071 175.800 0.231 0.000 1.126 127 F CA -0.433 57.779 58.000 0.353 0.000 0.937 127 F CB 2.121 41.375 39.000 0.425 0.000 1.146 127 F HN 0.512 nan 8.300 nan 0.000 0.442 128 S N 6.503 122.027 115.700 -0.294 0.000 2.526 128 S HA 0.878 5.357 4.470 0.015 0.000 0.293 128 S C -1.324 173.151 174.600 -0.208 0.000 1.092 128 S CA -0.360 57.718 58.200 -0.203 0.000 0.980 128 S CB 0.918 64.024 63.200 -0.157 0.000 1.048 128 S HN 0.665 nan 8.310 nan 0.000 0.483 129 F N 0.580 120.393 119.950 -0.228 0.000 2.678 129 F HA 0.684 5.220 4.527 0.015 0.000 0.308 129 F C -1.517 174.235 175.800 -0.080 0.000 1.118 129 F CA -1.063 56.853 58.000 -0.140 0.000 0.959 129 F CB 0.558 39.523 39.000 -0.058 0.000 1.305 129 F HN 0.307 nan 8.300 nan 0.000 0.443 130 D N 1.573 122.010 120.400 0.063 0.000 2.181 130 D HA 0.644 5.293 4.640 0.015 0.000 0.248 130 D C -1.113 175.271 176.300 0.140 0.000 1.020 130 D CA -0.323 53.663 54.000 -0.023 0.000 0.891 130 D CB 2.379 43.194 40.800 0.025 0.000 1.187 130 D HN 0.660 nan 8.370 nan 0.000 0.443 131 V N 1.083 121.008 119.914 0.019 0.000 3.012 131 V HA 0.362 4.491 4.120 0.015 0.000 0.307 131 V C -1.898 174.203 176.094 0.012 0.000 1.166 131 V CA -0.705 61.638 62.300 0.071 0.000 0.974 131 V CB 2.538 34.450 31.823 0.149 0.000 1.040 131 V HN 0.464 nan 8.190 nan 0.000 0.428 132 D N 3.732 124.117 120.400 -0.025 0.000 2.462 132 D HA 0.360 5.009 4.640 0.015 0.000 0.245 132 D C 0.331 176.615 176.300 -0.027 0.000 1.122 132 D CA 0.022 54.008 54.000 -0.023 0.000 0.864 132 D CB 1.823 42.602 40.800 -0.035 0.000 1.098 132 D HN 0.553 nan 8.370 nan 0.000 0.541 133 V N 1.805 121.735 119.914 0.026 0.000 3.376 133 V HA 0.118 4.247 4.120 0.015 0.000 0.313 133 V C 1.719 177.788 176.094 -0.043 0.000 1.393 133 V CA 0.611 62.930 62.300 0.031 0.000 1.125 133 V CB -0.372 31.553 31.823 0.169 0.000 1.037 133 V HN 0.443 nan 8.190 nan 0.000 0.440 134 S N 0.487 116.151 115.700 -0.060 0.000 2.419 134 S HA -0.204 4.274 4.470 0.015 0.000 0.235 134 S C 1.602 176.155 174.600 -0.078 0.000 1.019 134 S CA 1.375 59.526 58.200 -0.082 0.000 0.982 134 S CB -0.501 62.658 63.200 -0.068 0.000 0.789 134 S HN 0.620 nan 8.310 nan 0.000 0.490 135 Q N 0.665 120.424 119.800 -0.068 0.000 2.222 135 Q HA 0.427 4.775 4.340 0.015 0.000 0.206 135 Q C -0.468 175.475 176.000 -0.094 0.000 0.877 135 Q CA 0.104 55.868 55.803 -0.065 0.000 0.958 135 Q CB 0.135 28.849 28.738 -0.040 0.000 1.075 135 Q HN 0.592 nan 8.270 nan 0.000 0.483 136 L N 3.424 124.578 121.223 -0.115 0.000 2.301 136 L HA 0.365 4.714 4.340 0.015 0.000 0.278 136 L C -2.116 174.647 176.870 -0.178 0.000 1.022 136 L CA -1.575 53.167 54.840 -0.164 0.000 0.854 136 L CB 1.271 43.242 42.059 -0.146 0.000 1.226 136 L HN -0.105 nan 8.230 nan 0.000 0.429 137 P HA 0.152 nan 4.420 nan 0.000 0.302 137 P C -0.278 176.892 177.300 -0.217 0.000 1.307 137 P CA -0.722 62.270 63.100 -0.178 0.000 0.754 137 P CB 0.851 32.464 31.700 -0.144 0.000 1.298 138 c N -0.955 117.527 118.600 -0.197 0.000 2.634 138 c HA 0.373 4.952 4.570 0.015 0.000 0.417 138 c C 1.982 175.926 174.090 -0.243 0.000 1.334 138 c CA 2.002 58.197 56.329 -0.222 0.000 1.829 138 c CB -1.212 41.190 42.510 -0.180 0.000 2.665 138 c HN 0.973 nan 8.230 nan 0.000 0.614 139 G N 1.825 110.448 108.800 -0.296 0.000 2.241 139 G HA2 -0.196 3.773 3.960 0.015 0.000 0.244 139 G HA3 -0.196 3.773 3.960 0.015 0.000 0.244 139 G C -0.336 174.345 174.900 -0.365 0.000 0.998 139 G CA 0.051 44.973 45.100 -0.296 0.000 0.621 139 G HN 0.540 nan 8.290 nan 0.000 0.519 140 L N 0.469 121.443 121.223 -0.415 0.000 2.358 140 L HA 0.813 5.162 4.340 0.015 0.000 0.268 140 L C 0.027 176.593 176.870 -0.508 0.000 1.032 140 L CA -1.033 53.513 54.840 -0.490 0.000 0.805 140 L CB 1.780 43.516 42.059 -0.539 0.000 1.253 140 L HN 0.196 nan 8.230 nan 0.000 0.452 141 N N 0.260 118.629 118.700 -0.550 0.000 2.549 141 N HA 0.403 5.151 4.740 0.015 0.000 0.290 141 N C -0.850 174.550 175.510 -0.182 0.000 1.122 141 N CA -0.364 52.379 53.050 -0.511 0.000 0.885 141 N CB 1.795 39.707 38.487 -0.958 0.000 1.455 141 N HN 0.634 nan 8.380 nan 0.000 0.521 142 G N 1.744 110.559 108.800 0.024 0.000 2.475 142 G HA2 0.622 4.591 3.960 0.015 0.000 0.322 142 G HA3 0.622 4.591 3.960 0.015 0.000 0.322 142 G C -0.378 174.850 174.900 0.546 0.000 1.044 142 G CA -0.356 44.917 45.100 0.288 0.000 1.047 142 G HN 0.637 nan 8.290 nan 0.000 0.436 143 A N 2.688 125.870 122.820 0.602 0.000 2.312 143 A HA 0.828 5.156 4.320 0.015 0.000 0.328 143 A C -0.684 177.152 177.584 0.420 0.000 1.158 143 A CA -0.707 51.694 52.037 0.607 0.000 0.821 143 A CB 1.512 20.919 19.000 0.678 0.000 1.170 143 A HN 0.946 nan 8.150 nan 0.000 0.490 144 L N 2.826 124.226 121.223 0.295 0.000 2.406 144 L HA 0.771 5.120 4.340 0.015 0.000 0.272 144 L C -1.417 175.455 176.870 0.003 0.000 0.980 144 L CA -0.578 54.103 54.840 -0.266 0.000 0.831 144 L CB 1.336 42.909 42.059 -0.810 0.000 1.253 144 L HN 0.915 nan 8.230 nan 0.000 0.406 145 Y N 2.143 122.230 120.300 -0.354 0.000 2.744 145 Y HA 0.709 5.266 4.550 0.012 0.000 0.330 145 Y C -1.941 173.666 175.900 -0.488 0.000 1.263 145 Y CA -1.748 56.218 58.100 -0.224 0.000 1.065 145 Y CB 0.968 39.447 38.460 0.033 0.000 1.306 145 Y HN 0.281 nan 8.280 nan 0.000 0.459 146 F N 1.233 121.203 119.950 0.034 0.000 2.551 146 F HA 0.741 5.275 4.527 0.012 0.000 0.316 146 F C -0.371 175.469 175.800 0.066 0.000 1.089 146 F CA -0.999 56.937 58.000 -0.106 0.000 0.915 146 F CB 2.468 41.345 39.000 -0.206 0.000 1.186 146 F HN 0.560 nan 8.300 nan 0.000 0.456 147 V N -1.152 118.851 119.914 0.150 0.000 2.962 147 V HA 0.559 4.688 4.120 0.015 0.000 0.313 147 V C -0.369 175.727 176.094 0.002 0.000 1.099 147 V CA -0.998 61.353 62.300 0.085 0.000 0.971 147 V CB 1.641 33.469 31.823 0.008 0.000 1.028 147 V HN 0.632 nan 8.190 nan 0.000 0.430 148 S N 3.835 119.521 115.700 -0.024 0.000 4.183 148 S HA 0.440 4.919 4.470 0.015 0.000 0.195 148 S C -0.019 174.542 174.600 -0.066 0.000 1.421 148 S CA -0.187 57.984 58.200 -0.048 0.000 0.920 148 S CB -0.939 62.231 63.200 -0.050 0.000 1.525 148 S HN 0.654 nan 8.310 nan 0.000 0.447 149 M N 1.545 121.091 119.600 -0.090 0.000 2.359 149 M HA 0.282 4.771 4.480 0.015 0.000 0.322 149 M C -0.032 176.257 176.300 -0.019 0.000 1.166 149 M CA -0.658 54.587 55.300 -0.093 0.000 1.067 149 M CB 0.632 33.099 32.600 -0.221 0.000 1.523 149 M HN 0.158 nan 8.290 nan 0.000 0.467 150 D N 0.786 121.205 120.400 0.033 0.000 2.341 150 D HA 0.198 4.847 4.640 0.015 0.000 0.245 150 D C 0.553 176.933 176.300 0.133 0.000 1.106 150 D CA 0.047 54.079 54.000 0.053 0.000 0.905 150 D CB 1.315 42.139 40.800 0.041 0.000 1.202 150 D HN 0.704 nan 8.370 nan 0.000 0.426 151 A N 1.929 124.797 122.820 0.080 0.000 2.015 151 A HA -0.178 4.151 4.320 0.015 0.000 0.219 151 A C 1.286 178.842 177.584 -0.046 0.000 1.163 151 A CA 1.424 53.511 52.037 0.083 0.000 0.646 151 A CB -0.191 18.817 19.000 0.015 0.000 0.806 151 A HN 0.597 nan 8.150 nan 0.000 0.448 152 D N -2.444 117.922 120.400 -0.056 0.000 2.339 152 D HA 0.280 4.929 4.640 0.015 0.000 0.217 152 D C 1.122 177.350 176.300 -0.121 0.000 1.050 152 D CA 0.738 54.663 54.000 -0.125 0.000 0.856 152 D CB -0.599 40.157 40.800 -0.074 0.000 0.922 152 D HN 0.715 nan 8.370 nan 0.000 0.518 153 G N -0.256 108.535 108.800 -0.015 0.000 2.148 153 G HA2 -0.122 3.847 3.960 0.015 0.000 0.254 153 G HA3 -0.122 3.847 3.960 0.015 0.000 0.254 153 G C 1.149 176.126 174.900 0.129 0.000 0.981 153 G CA 0.388 45.557 45.100 0.116 0.000 0.670 153 G HN 1.392 nan 8.290 nan 0.000 0.528 154 G N -2.557 106.304 108.800 0.101 0.000 2.176 154 G HA2 -0.130 3.839 3.960 0.015 0.000 0.232 154 G HA3 -0.130 3.839 3.960 0.015 0.000 0.232 154 G C 1.296 176.250 174.900 0.090 0.000 0.986 154 G CA 1.026 46.218 45.100 0.153 0.000 0.643 154 G HN 1.421 nan 8.290 nan 0.000 0.522 155 V N 1.872 121.804 119.914 0.031 0.000 2.332 155 V HA -0.225 3.904 4.120 0.015 0.000 0.248 155 V C 3.069 179.133 176.094 -0.051 0.000 1.055 155 V CA 3.284 65.587 62.300 0.004 0.000 1.038 155 V CB -0.673 31.140 31.823 -0.016 0.000 0.651 155 V HN 1.058 nan 8.190 nan 0.000 0.450 156 S N -0.180 115.467 115.700 -0.089 0.000 2.402 156 S HA -0.187 4.292 4.470 0.015 0.000 0.229 156 S C 1.883 176.363 174.600 -0.199 0.000 1.021 156 S CA 1.290 59.420 58.200 -0.117 0.000 0.974 156 S CB -0.320 62.820 63.200 -0.100 0.000 0.800 156 S HN 0.647 nan 8.310 nan 0.000 0.484 157 K N -0.153 120.030 120.400 -0.362 0.000 2.211 157 K HA 0.126 4.454 4.320 0.015 0.000 0.201 157 K C -0.569 175.586 176.600 -0.743 0.000 1.052 157 K CA 0.587 56.471 56.287 -0.672 0.000 0.973 157 K CB 0.080 31.909 32.500 -1.118 0.000 0.766 157 K HN 0.480 nan 8.250 nan 0.000 0.466 158 Y N 0.807 121.095 120.300 -0.021 0.000 2.555 158 Y HA 0.213 4.764 4.550 0.002 0.000 0.326 158 Y C -1.966 173.918 175.900 -0.027 0.000 0.984 158 Y CA -3.012 55.075 58.100 -0.023 0.000 1.298 158 Y CB 0.928 39.378 38.460 -0.018 0.000 1.094 158 Y HN -0.047 nan 8.280 nan 0.000 0.500 159 P HA -0.202 nan 4.420 nan 0.000 0.217 159 P C 1.199 178.513 177.300 0.023 0.000 1.148 159 P CA 1.954 65.067 63.100 0.022 0.000 0.828 159 P CB 0.026 31.729 31.700 0.005 0.000 0.783 160 T N -4.311 110.268 114.554 0.041 0.000 3.113 160 T HA -0.047 4.312 4.350 0.015 0.000 0.263 160 T C 0.908 175.602 174.700 -0.009 0.000 1.143 160 T CA 0.108 62.215 62.100 0.011 0.000 1.090 160 T CB -0.893 67.983 68.868 0.013 0.000 0.922 160 T HN 0.015 nan 8.240 nan 0.000 0.521 161 N N 2.214 120.926 118.700 0.020 0.000 2.485 161 N HA 0.198 4.947 4.740 0.015 0.000 0.243 161 N C 0.628 176.124 175.510 -0.024 0.000 0.987 161 N CA -0.194 52.848 53.050 -0.013 0.000 0.940 161 N CB 1.503 40.023 38.487 0.054 0.000 1.122 161 N HN 0.311 nan 8.380 nan 0.000 0.509 162 T N -0.173 114.340 114.554 -0.069 0.000 3.044 162 T HA 0.334 4.693 4.350 0.015 0.000 0.260 162 T C 1.312 175.974 174.700 -0.064 0.000 1.019 162 T CA 0.251 62.315 62.100 -0.059 0.000 0.921 162 T CB 0.264 69.091 68.868 -0.068 0.000 1.053 162 T HN 0.284 nan 8.240 nan 0.000 0.533 163 A N 1.783 124.548 122.820 -0.092 0.000 1.874 163 A HA 0.592 4.921 4.320 0.015 0.000 0.214 163 A C 1.852 179.507 177.584 0.118 0.000 1.189 163 A CA 0.968 52.968 52.037 -0.062 0.000 0.615 163 A CB -1.290 17.603 19.000 -0.179 0.000 0.830 163 A HN 1.386 nan 8.150 nan 0.000 0.443 164 G N -1.790 107.042 108.800 0.053 0.000 2.645 164 G HA2 0.061 4.029 3.960 0.015 0.000 0.246 164 G HA3 0.061 4.029 3.960 0.015 0.000 0.246 164 G C 1.134 176.036 174.900 0.004 0.000 1.322 164 G CA 0.932 46.047 45.100 0.025 0.000 0.898 164 G HN 1.505 nan 8.290 nan 0.000 0.573 165 A N -0.480 122.216 122.820 -0.206 0.000 1.978 165 A HA -0.024 4.304 4.320 0.015 0.000 0.220 165 A C 2.265 179.697 177.584 -0.252 0.000 1.170 165 A CA 2.690 54.394 52.037 -0.555 0.000 0.636 165 A CB -0.463 17.816 19.000 -1.200 0.000 0.810 165 A HN 1.066 nan 8.150 nan 0.000 0.448 166 K N -1.777 118.562 120.400 -0.101 0.000 2.211 166 K HA -0.166 4.163 4.320 0.015 0.000 0.204 166 K C 0.387 176.903 176.600 -0.139 0.000 1.047 166 K CA 1.513 57.779 56.287 -0.036 0.000 0.935 166 K CB -0.213 32.298 32.500 0.017 0.000 0.728 166 K HN 0.593 nan 8.250 nan 0.000 0.452 167 Y N -0.361 120.007 120.300 0.114 0.000 2.681 167 Y HA 0.265 4.823 4.550 0.013 0.000 0.267 167 Y C 0.746 176.745 175.900 0.165 0.000 1.166 167 Y CA 0.015 58.196 58.100 0.134 0.000 1.209 167 Y CB 1.108 39.600 38.460 0.054 0.000 1.161 167 Y HN 0.211 nan 8.280 nan 0.000 0.534 168 G N 1.653 110.625 108.800 0.287 0.000 2.273 168 G HA2 -0.310 3.658 3.960 0.015 0.000 0.280 168 G HA3 -0.310 3.658 3.960 0.015 0.000 0.280 168 G C 0.305 175.436 174.900 0.385 0.000 1.047 168 G CA 0.553 45.912 45.100 0.432 0.000 0.869 168 G HN 0.452 nan 8.290 nan 0.000 0.502 169 T N -3.472 111.256 114.554 0.290 0.000 2.881 169 T HA 0.716 5.074 4.350 0.015 0.000 0.278 169 T C 1.546 176.380 174.700 0.222 0.000 0.982 169 T CA 0.563 62.797 62.100 0.224 0.000 0.989 169 T CB 1.973 70.922 68.868 0.136 0.000 1.058 169 T HN 2.062 nan 8.240 nan 0.000 0.529 170 G N -0.403 108.504 108.800 0.179 0.000 2.157 170 G HA2 -0.246 3.723 3.960 0.015 0.000 0.239 170 G HA3 -0.246 3.723 3.960 0.015 0.000 0.239 170 G C -0.152 174.794 174.900 0.076 0.000 0.982 170 G CA 0.076 45.258 45.100 0.137 0.000 0.650 170 G HN 1.097 nan 8.290 nan 0.000 0.527 171 Y N 1.366 121.653 120.300 -0.021 0.000 2.652 171 Y HA 0.346 4.909 4.550 0.023 0.000 0.344 171 Y C 1.028 176.925 175.900 -0.005 0.000 1.254 171 Y CA 0.262 58.339 58.100 -0.040 0.000 1.480 171 Y CB 0.440 38.961 38.460 0.102 0.000 1.345 171 Y HN 1.015 nan 8.280 nan 0.000 0.617 172 c N 3.665 121.715 118.600 -0.917 0.000 3.303 172 c HA 0.789 5.368 4.570 0.015 0.000 0.340 172 c C -1.500 172.096 174.090 -0.824 0.000 1.274 172 c CA -0.584 55.356 56.329 -0.648 0.000 1.234 172 c CB 1.080 43.421 42.510 -0.281 0.000 1.532 172 c HN 1.032 nan 8.230 nan 0.000 0.483 173 D N -0.395 119.736 120.400 -0.449 0.000 2.713 173 D HA 0.414 5.063 4.640 0.015 0.000 0.306 173 D C 0.610 176.823 176.300 -0.146 0.000 1.299 173 D CA 0.236 54.080 54.000 -0.261 0.000 0.823 173 D CB 0.660 41.343 40.800 -0.195 0.000 1.353 173 D HN 1.052 nan 8.370 nan 0.000 0.447 174 S N -1.154 114.464 115.700 -0.136 0.000 2.507 174 S HA -0.171 4.308 4.470 0.015 0.000 0.235 174 S C 1.067 175.611 174.600 -0.094 0.000 0.988 174 S CA 0.723 58.863 58.200 -0.101 0.000 0.944 174 S CB -0.414 62.704 63.200 -0.137 0.000 0.762 174 S HN 0.444 nan 8.310 nan 0.000 0.526 175 Q N 0.059 119.795 119.800 -0.106 0.000 2.425 175 Q HA 0.214 4.563 4.340 0.015 0.000 0.204 175 Q C 0.659 176.681 176.000 0.036 0.000 0.933 175 Q CA 0.209 55.996 55.803 -0.027 0.000 0.939 175 Q CB -0.851 27.915 28.738 0.046 0.000 1.044 175 Q HN 0.694 nan 8.270 nan 0.000 0.513 176 c N 2.421 121.004 118.600 -0.028 0.000 3.896 176 c HA -0.106 4.473 4.570 0.015 0.000 0.300 176 c C -2.092 171.936 174.090 -0.104 0.000 1.322 176 c CA -0.985 55.314 56.329 -0.050 0.000 2.130 176 c CB -2.104 40.394 42.510 -0.019 0.000 1.363 176 c HN 0.334 nan 8.230 nan 0.000 0.642 177 P HA 0.035 nan 4.420 nan 0.000 0.260 177 P C 0.541 177.523 177.300 -0.530 0.000 1.185 177 P CA 1.000 63.704 63.100 -0.659 0.000 0.763 177 P CB 0.403 31.894 31.700 -0.348 0.000 0.776 178 R N 2.166 122.225 120.500 -0.736 0.000 2.362 178 R HA 0.023 4.372 4.340 0.015 0.000 0.227 178 R C 1.250 177.414 176.300 -0.227 0.000 0.905 178 R CA 0.229 56.148 56.100 -0.301 0.000 1.067 178 R CB 0.107 30.313 30.300 -0.157 0.000 1.078 178 R HN 0.543 nan 8.270 nan 0.000 0.516 179 D N 0.378 120.555 120.400 -0.371 0.000 2.340 179 D HA -0.057 4.591 4.640 0.015 0.000 0.220 179 D C 0.387 176.726 176.300 0.066 0.000 1.039 179 D CA 0.090 54.022 54.000 -0.114 0.000 0.866 179 D CB 0.150 40.901 40.800 -0.082 0.000 0.913 179 D HN 0.130 nan 8.370 nan 0.000 0.523 180 L N 0.964 122.211 121.223 0.041 0.000 2.410 180 L HA 0.122 4.471 4.340 0.015 0.000 0.273 180 L C 1.667 178.636 176.870 0.165 0.000 1.152 180 L CA -0.250 54.654 54.840 0.107 0.000 0.855 180 L CB 0.916 43.044 42.059 0.114 0.000 1.129 180 L HN -0.235 nan 8.230 nan 0.000 0.463 181 K N 2.661 123.107 120.400 0.077 0.000 2.167 181 K HA 0.076 4.404 4.320 0.015 0.000 0.203 181 K C -0.357 176.104 176.600 -0.233 0.000 1.052 181 K CA 1.062 57.323 56.287 -0.043 0.000 0.956 181 K CB 0.151 32.458 32.500 -0.322 0.000 0.735 181 K HN 0.242 nan 8.250 nan 0.000 0.451 182 F N 0.521 120.539 119.950 0.112 0.000 2.518 182 F HA 0.463 4.997 4.527 0.012 0.000 0.323 182 F C -0.444 175.362 175.800 0.010 0.000 1.129 182 F CA -0.907 57.121 58.000 0.047 0.000 0.920 182 F CB 1.508 40.532 39.000 0.039 0.000 1.160 182 F HN -0.254 nan 8.300 nan 0.000 0.440 183 I N 3.026 123.655 120.570 0.098 0.000 2.607 183 I HA 0.281 4.460 4.170 0.015 0.000 0.290 183 I C -0.778 175.209 176.117 -0.217 0.000 1.129 183 I CA -1.037 60.240 61.300 -0.039 0.000 1.042 183 I CB 1.945 39.913 38.000 -0.053 0.000 1.242 183 I HN 0.557 nan 8.210 nan 0.000 0.421 184 N N 4.251 122.678 118.700 -0.455 0.000 2.727 184 N HA -0.187 4.562 4.740 0.015 0.000 0.249 184 N C 0.838 175.988 175.510 -0.600 0.000 1.048 184 N CA 1.492 53.860 53.050 -1.136 0.000 0.714 184 N CB -1.057 36.789 38.487 -1.069 0.000 0.959 184 N HN 1.187 nan 8.380 nan 0.000 0.544 185 G N -1.660 107.016 108.800 -0.207 0.000 2.166 185 G HA2 -0.348 3.621 3.960 0.015 0.000 0.260 185 G HA3 -0.348 3.621 3.960 0.015 0.000 0.260 185 G C -0.094 174.816 174.900 0.016 0.000 0.986 185 G CA 0.931 46.021 45.100 -0.017 0.000 0.683 185 G HN 0.615 nan 8.290 nan 0.000 0.527 186 Q N -0.949 118.860 119.800 0.016 0.000 2.484 186 Q HA 0.741 5.090 4.340 0.015 0.000 0.285 186 Q C 0.214 176.246 176.000 0.053 0.000 1.097 186 Q CA -0.455 55.362 55.803 0.023 0.000 0.802 186 Q CB 2.046 30.725 28.738 -0.099 0.000 1.444 186 Q HN 0.671 nan 8.270 nan 0.000 0.429 187 A N 0.913 123.649 122.820 -0.140 0.000 2.280 187 A HA 0.264 4.593 4.320 0.015 0.000 0.268 187 A C 0.180 177.492 177.584 -0.453 0.000 1.111 187 A CA -0.120 51.553 52.037 -0.606 0.000 0.814 187 A CB 0.178 18.599 19.000 -0.965 0.000 1.093 187 A HN 0.704 nan 8.150 nan 0.000 0.498 188 N N -0.032 118.375 118.700 -0.488 0.000 2.401 188 N HA 0.090 4.839 4.740 0.015 0.000 0.264 188 N C 0.673 176.078 175.510 -0.175 0.000 1.238 188 N CA 0.227 53.203 53.050 -0.123 0.000 0.889 188 N CB 0.415 38.997 38.487 0.158 0.000 1.196 188 N HN 0.330 nan 8.380 nan 0.000 0.511 189 V N -0.148 119.312 119.914 -0.757 0.000 2.515 189 V HA 0.029 4.158 4.120 0.015 0.000 0.250 189 V C 0.377 176.343 176.094 -0.213 0.000 1.058 189 V CA 1.204 62.961 62.300 -0.904 0.000 1.064 189 V CB -0.143 30.880 31.823 -1.334 0.000 0.675 189 V HN 0.309 nan 8.190 nan 0.000 0.461 190 E N 0.058 120.182 120.200 -0.126 0.000 2.324 190 E HA 0.395 4.754 4.350 0.015 0.000 0.271 190 E C 1.058 177.698 176.600 0.066 0.000 1.028 190 E CA 0.576 56.969 56.400 -0.012 0.000 0.890 190 E CB 0.478 30.175 29.700 -0.005 0.000 1.004 190 E HN 0.552 nan 8.360 nan 0.000 0.431 191 G N 3.598 112.444 108.800 0.077 0.000 2.162 191 G HA2 -0.276 3.693 3.960 0.015 0.000 0.260 191 G HA3 -0.276 3.693 3.960 0.015 0.000 0.260 191 G C -0.123 174.861 174.900 0.141 0.000 0.976 191 G CA -0.258 44.883 45.100 0.068 0.000 0.655 191 G HN 0.666 nan 8.290 nan 0.000 0.533 192 W N 1.555 122.874 121.300 0.033 0.000 2.295 192 W HA 0.437 5.104 4.660 0.011 0.000 0.335 192 W C -0.376 176.203 176.519 0.100 0.000 1.351 192 W CA 0.640 58.052 57.345 0.112 0.000 1.273 192 W CB 0.506 30.109 29.460 0.238 0.000 1.214 192 W HN 0.168 nan 8.180 nan 0.000 0.563 193 E N 6.792 126.743 120.200 -0.416 0.000 2.255 193 E HA 0.261 4.620 4.350 0.015 0.000 0.256 193 E C -2.303 174.026 176.600 -0.452 0.000 0.887 193 E CA -1.828 54.410 56.400 -0.271 0.000 0.782 193 E CB 1.974 31.564 29.700 -0.182 0.000 1.214 193 E HN 0.115 nan 8.360 nan 0.000 0.417 194 P HA 0.024 nan 4.420 nan 0.000 0.269 194 P C -0.388 176.851 177.300 -0.102 0.000 1.209 194 P CA 0.029 63.092 63.100 -0.062 0.000 0.776 194 P CB 0.620 32.373 31.700 0.088 0.000 0.876 195 S N 0.916 116.559 115.700 -0.094 0.000 2.549 195 S HA 0.058 4.537 4.470 0.015 0.000 0.279 195 S C 1.411 175.973 174.600 -0.063 0.000 1.321 195 S CA -0.108 58.033 58.200 -0.099 0.000 1.054 195 S CB 0.086 63.206 63.200 -0.133 0.000 0.899 195 S HN 0.543 nan 8.310 nan 0.000 0.497 196 S N 2.068 117.735 115.700 -0.056 0.000 2.522 196 S HA -0.071 4.408 4.470 0.015 0.000 0.227 196 S C 1.036 175.627 174.600 -0.015 0.000 0.986 196 S CA 0.495 58.678 58.200 -0.030 0.000 0.929 196 S CB -0.239 62.946 63.200 -0.025 0.000 0.769 196 S HN 0.825 nan 8.310 nan 0.000 0.529 197 N N 0.527 119.217 118.700 -0.017 0.000 2.159 197 N HA 0.144 4.893 4.740 0.015 0.000 0.217 197 N C -0.621 174.944 175.510 0.090 0.000 1.223 197 N CA -0.268 52.813 53.050 0.051 0.000 0.896 197 N CB -0.164 38.372 38.487 0.082 0.000 1.064 197 N HN 0.270 nan 8.380 nan 0.000 0.518 198 N N 0.535 119.198 118.700 -0.060 0.000 2.480 198 N HA 0.399 5.148 4.740 0.015 0.000 0.289 198 N C -0.324 175.117 175.510 -0.115 0.000 1.073 198 N CA -0.276 52.657 53.050 -0.195 0.000 0.885 198 N CB 2.025 40.150 38.487 -0.602 0.000 1.421 198 N HN 0.117 nan 8.380 nan 0.000 0.503 199 A N 2.974 125.754 122.820 -0.066 0.000 2.239 199 A HA 0.021 4.349 4.320 0.015 0.000 0.209 199 A C 0.865 178.421 177.584 -0.047 0.000 1.171 199 A CA 0.722 52.732 52.037 -0.044 0.000 0.768 199 A CB -0.081 18.902 19.000 -0.029 0.000 0.790 199 A HN 0.666 nan 8.150 nan 0.000 0.478 200 N N -0.671 117.993 118.700 -0.060 0.000 2.181 200 N HA 0.054 4.802 4.740 0.015 0.000 0.207 200 N C 0.317 175.871 175.510 0.073 0.000 1.182 200 N CA 1.015 54.058 53.050 -0.012 0.000 0.893 200 N CB 0.783 39.239 38.487 -0.052 0.000 1.032 200 N HN 0.596 nan 8.380 nan 0.000 0.513 201 T N -2.755 111.816 114.554 0.029 0.000 2.888 201 T HA 0.873 5.232 4.350 0.015 0.000 0.288 201 T C 0.223 174.990 174.700 0.112 0.000 1.063 201 T CA -0.795 61.361 62.100 0.094 0.000 1.010 201 T CB 2.625 71.456 68.868 -0.062 0.000 1.214 201 T HN 0.032 nan 8.240 nan 0.000 0.533 202 G N -0.331 108.465 108.800 -0.007 0.000 2.619 202 G HA2 0.580 4.548 3.960 0.015 0.000 0.305 202 G HA3 0.580 4.548 3.960 0.015 0.000 0.305 202 G C -2.041 172.340 174.900 -0.866 0.000 1.330 202 G CA -0.819 43.941 45.100 -0.566 0.000 0.789 202 G HN 0.746 nan 8.290 nan 0.000 0.487 203 I N 1.203 121.119 120.570 -1.089 0.000 2.466 203 I HA 0.532 4.711 4.170 0.015 0.000 0.289 203 I C 0.811 176.561 176.117 -0.611 0.000 1.026 203 I CA -0.478 60.456 61.300 -0.610 0.000 1.078 203 I CB 0.897 38.765 38.000 -0.220 0.000 1.249 203 I HN 0.714 nan 8.210 nan 0.000 0.429 204 G N 3.122 111.804 108.800 -0.197 0.000 2.531 204 G HA2 0.476 4.445 3.960 0.015 0.000 0.313 204 G HA3 0.476 4.445 3.960 0.015 0.000 0.313 204 G C 0.831 175.755 174.900 0.040 0.000 1.238 204 G CA -0.202 45.017 45.100 0.199 0.000 0.994 204 G HN 0.714 nan 8.290 nan 0.000 0.493 205 G N -1.877 106.939 108.800 0.027 0.000 2.679 205 G HA2 0.209 4.178 3.960 0.015 0.000 0.212 205 G HA3 0.209 4.178 3.960 0.015 0.000 0.212 205 G C 0.416 175.066 174.900 -0.417 0.000 1.137 205 G CA 0.442 45.430 45.100 -0.186 0.000 0.787 205 G HN 0.588 nan 8.290 nan 0.000 0.534 206 H N -2.210 116.865 119.070 0.008 0.000 2.865 206 H HA 0.615 5.176 4.556 0.008 0.000 0.372 206 H C 0.283 175.591 175.328 -0.033 0.000 1.173 206 H CA -0.052 55.986 56.048 -0.017 0.000 1.147 206 H CB 2.092 31.836 29.762 -0.029 0.000 1.805 206 H HN 0.178 nan 8.280 nan 0.000 0.553 207 G N -0.585 108.266 108.800 0.086 0.000 2.714 207 G HA2 0.463 4.432 3.960 0.015 0.000 0.292 207 G HA3 0.463 4.432 3.960 0.015 0.000 0.292 207 G C -1.205 173.690 174.900 -0.008 0.000 1.308 207 G CA -0.740 44.356 45.100 -0.007 0.000 0.964 207 G HN 0.481 nan 8.290 nan 0.000 0.484 208 S N -1.049 114.622 115.700 -0.048 0.000 2.707 208 S HA 0.507 4.985 4.470 0.015 0.000 0.312 208 S C -0.311 174.236 174.600 -0.088 0.000 1.116 208 S CA -0.655 57.511 58.200 -0.056 0.000 1.078 208 S CB -0.292 62.878 63.200 -0.051 0.000 0.997 208 S HN 0.738 nan 8.310 nan 0.000 0.477 209 c N 3.658 122.222 118.600 -0.061 0.000 2.358 209 c HA 0.974 5.553 4.570 0.015 0.000 0.354 209 c C 0.360 174.413 174.090 -0.063 0.000 1.183 209 c CA -0.697 55.596 56.329 -0.060 0.000 2.150 209 c CB -0.395 42.102 42.510 -0.021 0.000 2.361 209 c HN 1.103 nan 8.230 nan 0.000 0.535 210 c N -0.333 118.233 118.600 -0.056 0.000 2.969 210 c HA 0.501 5.080 4.570 0.015 0.000 0.338 210 c C -0.462 173.633 174.090 0.009 0.000 1.217 210 c CA -0.735 55.573 56.329 -0.035 0.000 1.146 210 c CB -0.197 42.273 42.510 -0.068 0.000 1.366 210 c HN 0.861 nan 8.230 nan 0.000 0.488 211 S N 1.403 117.133 115.700 0.050 0.000 2.563 211 S HA 0.394 4.873 4.470 0.015 0.000 0.284 211 S C -0.383 174.335 174.600 0.197 0.000 1.331 211 S CA 0.154 58.449 58.200 0.157 0.000 1.047 211 S CB 0.441 63.696 63.200 0.091 0.000 0.859 211 S HN 0.906 nan 8.310 nan 0.000 0.514 212 Q N 1.356 121.378 119.800 0.369 0.000 2.289 212 Q HA 0.540 4.889 4.340 0.015 0.000 0.270 212 Q C -1.659 174.661 176.000 0.533 0.000 1.038 212 Q CA -0.716 55.295 55.803 0.346 0.000 0.812 212 Q CB 1.267 30.080 28.738 0.124 0.000 1.300 212 Q HN 0.575 nan 8.270 nan 0.000 0.427 213 M N 4.190 124.117 119.600 0.545 0.000 2.060 213 M HA 0.328 4.817 4.480 0.015 0.000 0.342 213 M C -1.595 174.990 176.300 0.475 0.000 1.031 213 M CA -0.270 55.378 55.300 0.580 0.000 0.981 213 M CB 0.840 33.809 32.600 0.615 0.000 1.376 213 M HN 0.419 nan 8.290 nan 0.000 0.397 214 D N 5.797 126.429 120.400 0.387 0.000 2.470 214 D HA 0.149 4.798 4.640 0.015 0.000 0.226 214 D C 1.239 177.761 176.300 0.371 0.000 1.196 214 D CA 0.237 54.440 54.000 0.338 0.000 0.979 214 D CB 0.432 41.390 40.800 0.264 0.000 1.059 214 D HN 0.700 nan 8.370 nan 0.000 0.515 215 I N 0.493 121.320 120.570 0.428 0.000 2.315 215 I HA -0.081 4.098 4.170 0.015 0.000 0.248 215 I C 0.919 177.391 176.117 0.592 0.000 1.117 215 I CA 0.818 62.400 61.300 0.470 0.000 1.404 215 I CB 0.352 38.628 38.000 0.459 0.000 1.071 215 I HN 0.336 nan 8.210 nan 0.000 0.419 216 W N 2.189 123.668 121.300 0.297 0.000 3.036 216 W HA 0.366 5.034 4.660 0.013 0.000 0.337 216 W C -1.430 175.275 176.519 0.311 0.000 1.055 216 W CA -0.490 57.058 57.345 0.338 0.000 1.248 216 W CB 1.532 31.286 29.460 0.490 0.000 1.335 216 W HN -0.087 nan 8.180 nan 0.000 0.446 217 E N 4.200 124.340 120.200 -0.100 0.000 2.255 217 E HA 0.648 5.007 4.350 0.015 0.000 0.256 217 E C -0.666 175.647 176.600 -0.478 0.000 0.887 217 E CA -0.290 56.057 56.400 -0.087 0.000 0.782 217 E CB 1.916 31.709 29.700 0.155 0.000 1.214 217 E HN 0.434 nan 8.360 nan 0.000 0.417 218 A N 3.252 125.763 122.820 -0.515 0.000 2.586 218 A HA 0.675 5.003 4.320 0.015 0.000 0.290 218 A C -1.392 176.045 177.584 -0.246 0.000 1.086 218 A CA -0.909 50.802 52.037 -0.543 0.000 0.665 218 A CB 1.457 19.819 19.000 -1.064 0.000 1.279 218 A HN 0.648 nan 8.150 nan 0.000 0.423 219 N N -1.535 117.064 118.700 -0.169 0.000 3.387 219 N HA 0.451 5.200 4.740 0.015 0.000 0.322 219 N C 0.563 176.059 175.510 -0.022 0.000 1.588 219 N CA 0.106 53.088 53.050 -0.113 0.000 0.778 219 N CB 0.331 38.686 38.487 -0.221 0.000 1.883 219 N HN 0.745 nan 8.380 nan 0.000 0.628 220 S N -1.262 114.372 115.700 -0.110 0.000 2.515 220 S HA 0.074 4.553 4.470 0.015 0.000 0.231 220 S C 1.084 175.523 174.600 -0.268 0.000 0.987 220 S CA 0.273 58.356 58.200 -0.195 0.000 0.936 220 S CB -0.485 62.592 63.200 -0.204 0.000 0.766 220 S HN 0.480 nan 8.310 nan 0.000 0.528 221 I N 0.646 121.116 120.570 -0.167 0.000 2.729 221 I HA 0.267 4.445 4.170 0.015 0.000 0.256 221 I C 0.708 176.801 176.117 -0.039 0.000 1.115 221 I CA 0.433 61.623 61.300 -0.182 0.000 1.446 221 I CB -1.066 36.800 38.000 -0.224 0.000 1.176 221 I HN 0.228 nan 8.210 nan 0.000 0.446 222 S N 0.136 115.816 115.700 -0.034 0.000 2.627 222 S HA 0.587 5.066 4.470 0.015 0.000 0.283 222 S C -0.939 173.476 174.600 -0.308 0.000 1.127 222 S CA -0.657 57.475 58.200 -0.113 0.000 0.863 222 S CB 2.915 65.960 63.200 -0.257 0.000 1.121 222 S HN 0.325 nan 8.310 nan 0.000 0.479 223 E N -0.287 119.610 120.200 -0.504 0.000 2.366 223 E HA 0.827 5.186 4.350 0.015 0.000 0.278 223 E C -1.229 175.171 176.600 -0.333 0.000 0.923 223 E CA -1.111 54.870 56.400 -0.697 0.000 0.761 223 E CB 1.555 30.494 29.700 -1.268 0.000 1.231 223 E HN 0.701 nan 8.360 nan 0.000 0.443 224 A N 1.825 124.507 122.820 -0.230 0.000 2.539 224 A HA 0.741 5.070 4.320 0.015 0.000 0.296 224 A C -1.865 175.792 177.584 0.121 0.000 1.073 224 A CA -0.901 51.154 52.037 0.030 0.000 0.700 224 A CB 1.557 20.617 19.000 0.101 0.000 1.296 224 A HN 0.669 nan 8.150 nan 0.000 0.405 225 L N 1.230 122.575 121.223 0.203 0.000 2.325 225 L HA 0.845 5.193 4.340 0.015 0.000 0.281 225 L C -0.854 176.119 176.870 0.172 0.000 1.004 225 L CA 0.366 55.334 54.840 0.213 0.000 0.823 225 L CB 1.889 44.051 42.059 0.172 0.000 1.236 225 L HN 0.629 nan 8.230 nan 0.000 0.415 226 T N 6.188 120.835 114.554 0.154 0.000 3.170 226 T HA 0.456 4.815 4.350 0.015 0.000 0.315 226 T C -2.973 171.708 174.700 -0.032 0.000 0.967 226 T CA -0.730 61.385 62.100 0.026 0.000 1.024 226 T CB 1.757 70.637 68.868 0.019 0.000 1.018 226 T HN 0.419 nan 8.240 nan 0.000 0.449 227 P HA 0.343 nan 4.420 nan 0.000 0.290 227 P C -1.038 176.008 177.300 -0.422 0.000 1.276 227 P CA -0.514 62.286 63.100 -0.500 0.000 0.808 227 P CB 0.816 32.059 31.700 -0.761 0.000 0.966 228 H N 3.811 122.730 119.070 -0.252 0.000 2.887 228 H HA 0.299 4.863 4.556 0.012 0.000 0.300 228 H C -2.190 173.259 175.328 0.202 0.000 1.038 228 H CA -1.721 54.361 56.048 0.058 0.000 1.352 228 H CB 2.055 31.872 29.762 0.092 0.000 1.473 228 H HN 0.353 nan 8.280 nan 0.000 0.503 229 P HA 0.243 nan 4.420 nan 0.000 0.278 229 P C -0.354 177.057 177.300 0.186 0.000 1.258 229 P CA -0.382 62.914 63.100 0.327 0.000 0.811 229 P CB 1.528 33.297 31.700 0.115 0.000 1.063 230 c N 0.205 118.890 118.600 0.141 0.000 2.797 230 c HA 0.332 4.911 4.570 0.015 0.000 0.306 230 c C 2.088 176.205 174.090 0.046 0.000 1.207 230 c CA 0.016 56.394 56.329 0.082 0.000 1.507 230 c CB 1.318 43.871 42.510 0.072 0.000 2.028 230 c HN 0.725 nan 8.230 nan 0.000 0.475 231 T N -1.371 113.201 114.554 0.030 0.000 2.881 231 T HA -0.061 4.298 4.350 0.015 0.000 0.270 231 T C 0.637 175.344 174.700 0.012 0.000 1.068 231 T CA 1.428 63.538 62.100 0.015 0.000 1.131 231 T CB -0.324 68.552 68.868 0.013 0.000 0.871 231 T HN 0.678 nan 8.240 nan 0.000 0.479 232 T N 1.812 116.375 114.554 0.015 0.000 2.772 232 T HA 0.504 4.863 4.350 0.015 0.000 0.288 232 T C 1.246 175.949 174.700 0.006 0.000 0.994 232 T CA -0.626 61.478 62.100 0.008 0.000 0.951 232 T CB 1.835 70.708 68.868 0.009 0.000 0.933 232 T HN -0.028 nan 8.240 nan 0.000 0.447 233 V N 3.150 123.061 119.914 -0.006 0.000 2.255 233 V HA -0.015 4.114 4.120 0.015 0.000 0.247 233 V C 1.910 177.992 176.094 -0.020 0.000 1.051 233 V CA 1.985 64.274 62.300 -0.018 0.000 1.018 233 V CB -0.906 30.891 31.823 -0.043 0.000 0.641 233 V HN 0.926 nan 8.190 nan 0.000 0.445 234 G N -1.299 107.488 108.800 -0.021 0.000 2.543 234 G HA2 0.285 4.253 3.960 0.015 0.000 0.290 234 G HA3 0.285 4.253 3.960 0.015 0.000 0.290 234 G C -0.327 174.566 174.900 -0.012 0.000 1.310 234 G CA -0.294 44.793 45.100 -0.021 0.000 1.025 234 G HN 0.210 nan 8.290 nan 0.000 0.502 235 Q N 0.122 119.916 119.800 -0.011 0.000 2.286 235 Q HA 0.059 4.408 4.340 0.015 0.000 0.290 235 Q C -0.462 175.556 176.000 0.029 0.000 1.049 235 Q CA 0.856 56.657 55.803 -0.002 0.000 0.923 235 Q CB 0.462 29.209 28.738 0.015 0.000 1.183 235 Q HN 0.643 nan 8.270 nan 0.000 0.383 236 E N 4.377 124.585 120.200 0.014 0.000 2.321 236 E HA 0.302 4.661 4.350 0.015 0.000 0.281 236 E C -1.219 175.385 176.600 0.007 0.000 0.910 236 E CA -0.559 55.857 56.400 0.027 0.000 0.770 236 E CB 1.395 31.109 29.700 0.022 0.000 1.225 236 E HN 0.735 nan 8.360 nan 0.000 0.417 237 I N 3.977 124.549 120.570 0.003 0.000 2.696 237 I HA 0.234 4.413 4.170 0.015 0.000 0.284 237 I C -0.098 176.039 176.117 0.033 0.000 1.129 237 I CA -0.193 61.102 61.300 -0.009 0.000 1.410 237 I CB 0.205 38.163 38.000 -0.070 0.000 1.399 237 I HN 0.758 nan 8.210 nan 0.000 0.579 238 c N 4.380 123.019 118.600 0.065 0.000 2.848 238 c HA 0.700 5.278 4.570 0.015 0.000 0.317 238 c C -0.485 173.689 174.090 0.140 0.000 1.260 238 c CA -0.835 55.539 56.329 0.075 0.000 1.656 238 c CB 1.273 43.802 42.510 0.032 0.000 2.174 238 c HN 0.876 nan 8.230 nan 0.000 0.479 239 E N 0.502 120.746 120.200 0.073 0.000 2.224 239 E HA 0.512 4.871 4.350 0.015 0.000 0.265 239 E C 0.713 177.261 176.600 -0.087 0.000 0.878 239 E CA 0.549 56.931 56.400 -0.029 0.000 0.759 239 E CB 1.444 31.157 29.700 0.022 0.000 1.164 239 E HN 1.731 nan 8.360 nan 0.000 0.414 240 G N 4.610 113.315 108.800 -0.157 0.000 2.582 240 G HA2 -0.348 3.621 3.960 0.015 0.000 0.288 240 G HA3 -0.348 3.621 3.960 0.015 0.000 0.288 240 G C 0.477 175.345 174.900 -0.053 0.000 1.247 240 G CA 0.333 45.371 45.100 -0.103 0.000 0.972 240 G HN 0.735 nan 8.290 nan 0.000 0.557 241 D N 1.474 121.851 120.400 -0.038 0.000 2.371 241 D HA 0.056 4.704 4.640 0.015 0.000 0.221 241 D C 2.292 178.582 176.300 -0.016 0.000 0.986 241 D CA 1.287 55.273 54.000 -0.024 0.000 0.899 241 D CB -0.679 40.109 40.800 -0.020 0.000 0.902 241 D HN 0.668 nan 8.370 nan 0.000 0.530 242 G N -0.162 108.629 108.800 -0.014 0.000 2.744 242 G HA2 -0.152 3.817 3.960 0.015 0.000 0.211 242 G HA3 -0.152 3.817 3.960 0.015 0.000 0.211 242 G C 1.678 176.579 174.900 0.002 0.000 1.143 242 G CA 0.077 45.176 45.100 -0.001 0.000 0.788 242 G HN 0.298 nan 8.290 nan 0.000 0.534 243 c N -0.414 118.183 118.600 -0.005 0.000 2.467 243 c HA 0.444 5.022 4.570 0.015 0.000 0.279 243 c C 2.117 176.205 174.090 -0.004 0.000 1.347 243 c CA 0.423 56.751 56.329 -0.001 0.000 1.748 243 c CB -1.043 41.464 42.510 -0.005 0.000 1.977 243 c HN 0.833 nan 8.230 nan 0.000 0.501 244 G N -0.198 108.591 108.800 -0.018 0.000 2.601 244 G HA2 0.317 4.285 3.960 0.015 0.000 0.252 244 G HA3 0.317 4.285 3.960 0.015 0.000 0.252 244 G C 0.320 175.184 174.900 -0.061 0.000 1.294 244 G CA -0.254 44.818 45.100 -0.048 0.000 0.912 244 G HN 1.930 nan 8.290 nan 0.000 0.574 245 G N -3.505 105.225 108.800 -0.117 0.000 2.750 245 G HA2 0.147 4.116 3.960 0.015 0.000 0.228 245 G HA3 0.147 4.116 3.960 0.015 0.000 0.228 245 G C 1.017 175.795 174.900 -0.203 0.000 1.367 245 G CA 0.928 45.952 45.100 -0.126 0.000 0.871 245 G HN 2.043 nan 8.290 nan 0.000 0.560 246 T N 0.099 114.458 114.554 -0.325 0.000 2.746 246 T HA -0.121 4.238 4.350 0.015 0.000 0.267 246 T C 2.039 176.356 174.700 -0.640 0.000 1.039 246 T CA 2.757 64.508 62.100 -0.580 0.000 1.142 246 T CB -0.299 67.997 68.868 -0.954 0.000 0.866 246 T HN 0.487 nan 8.240 nan 0.000 0.444 247 Y N 1.675 121.773 120.300 -0.336 0.000 2.509 247 Y HA 0.177 4.735 4.550 0.013 0.000 0.293 247 Y C 1.756 177.584 175.900 -0.120 0.000 1.133 247 Y CA -0.168 57.788 58.100 -0.240 0.000 1.283 247 Y CB -0.338 38.003 38.460 -0.198 0.000 1.001 247 Y HN 0.075 nan 8.280 nan 0.000 0.555 248 S N -0.410 115.289 115.700 -0.002 0.000 2.745 248 S HA 0.131 4.610 4.470 0.015 0.000 0.292 248 S C 0.405 174.982 174.600 -0.039 0.000 1.127 248 S CA -0.705 57.486 58.200 -0.014 0.000 1.007 248 S CB 1.003 64.191 63.200 -0.020 0.000 1.165 248 S HN 0.100 nan 8.310 nan 0.000 0.544 249 D N 1.194 121.575 120.400 -0.031 0.000 2.255 249 D HA 0.024 4.673 4.640 0.015 0.000 0.224 249 D C 0.528 176.800 176.300 -0.046 0.000 0.997 249 D CA 0.880 54.863 54.000 -0.029 0.000 0.906 249 D CB -0.422 40.369 40.800 -0.015 0.000 1.047 249 D HN 0.359 nan 8.370 nan 0.000 0.458 250 N N 1.191 119.867 118.700 -0.040 0.000 2.401 250 N HA -0.010 4.739 4.740 0.015 0.000 0.255 250 N C 0.782 176.224 175.510 -0.112 0.000 1.110 250 N CA 0.057 53.080 53.050 -0.044 0.000 0.949 250 N CB 0.792 39.278 38.487 -0.002 0.000 1.110 250 N HN -0.043 nan 8.380 nan 0.000 0.490 251 R N 3.138 123.494 120.500 -0.239 0.000 2.120 251 R HA -0.117 4.232 4.340 0.015 0.000 0.234 251 R C 0.142 176.110 176.300 -0.553 0.000 1.123 251 R CA 1.519 57.331 56.100 -0.480 0.000 0.975 251 R CB 0.039 29.878 30.300 -0.769 0.000 0.866 251 R HN 0.636 nan 8.270 nan 0.000 0.446 252 Y N -1.695 118.611 120.300 0.011 0.000 2.607 252 Y HA 0.341 4.897 4.550 0.010 0.000 0.266 252 Y C 1.567 177.475 175.900 0.014 0.000 1.178 252 Y CA -0.056 58.053 58.100 0.016 0.000 1.226 252 Y CB 0.753 39.224 38.460 0.019 0.000 1.144 252 Y HN 0.095 nan 8.280 nan 0.000 0.528 253 G N -0.192 108.658 108.800 0.083 0.000 2.985 253 G HA2 0.240 4.209 3.960 0.015 0.000 0.209 253 G HA3 0.240 4.209 3.960 0.015 0.000 0.209 253 G C 0.868 175.796 174.900 0.046 0.000 1.165 253 G CA 0.418 45.555 45.100 0.062 0.000 0.776 253 G HN 0.443 nan 8.290 nan 0.000 0.541 254 G N -0.535 108.293 108.800 0.047 0.000 2.568 254 G HA2 0.387 4.356 3.960 0.015 0.000 0.293 254 G HA3 0.387 4.356 3.960 0.015 0.000 0.293 254 G C 1.129 176.057 174.900 0.048 0.000 1.347 254 G CA 0.591 45.713 45.100 0.037 0.000 1.039 254 G HN 0.187 nan 8.290 nan 0.000 0.523 255 T N -3.849 110.728 114.554 0.038 0.000 3.065 255 T HA 0.130 4.488 4.350 0.015 0.000 0.252 255 T C 0.717 175.446 174.700 0.048 0.000 1.099 255 T CA 0.026 62.149 62.100 0.038 0.000 1.063 255 T CB -0.415 68.469 68.868 0.028 0.000 0.948 255 T HN 0.294 nan 8.240 nan 0.000 0.506 256 c N 1.947 120.581 118.600 0.057 0.000 2.470 256 c HA 0.675 5.254 4.570 0.015 0.000 0.341 256 c C -0.102 174.058 174.090 0.117 0.000 1.190 256 c CA -1.013 55.363 56.329 0.078 0.000 1.904 256 c CB 1.383 43.927 42.510 0.057 0.000 2.354 256 c HN 0.544 nan 8.230 nan 0.000 0.509 257 D N 1.872 122.371 120.400 0.165 0.000 2.396 257 D HA 0.275 4.924 4.640 0.015 0.000 0.225 257 D C -1.261 175.222 176.300 0.305 0.000 1.121 257 D CA -1.837 52.303 54.000 0.234 0.000 0.853 257 D CB 1.025 41.964 40.800 0.232 0.000 1.043 257 D HN 0.250 nan 8.370 nan 0.000 0.500 258 P HA -0.022 nan 4.420 nan 0.000 0.229 258 P C 0.142 177.583 177.300 0.236 0.000 1.160 258 P CA 0.542 63.722 63.100 0.134 0.000 0.777 258 P CB 0.780 32.463 31.700 -0.029 0.000 0.814 259 D N -0.134 120.433 120.400 0.279 0.000 2.290 259 D HA 0.164 4.813 4.640 0.015 0.000 0.224 259 D C 1.387 177.681 176.300 -0.010 0.000 0.967 259 D CA 1.419 55.529 54.000 0.183 0.000 0.893 259 D CB -0.636 40.285 40.800 0.202 0.000 1.037 259 D HN 0.165 nan 8.370 nan 0.000 0.477 260 G N -0.055 108.691 108.800 -0.090 0.000 2.829 260 G HA2 -0.238 3.731 3.960 0.015 0.000 0.628 260 G HA3 -0.238 3.731 3.960 0.015 0.000 0.628 260 G C -0.186 174.475 174.900 -0.397 0.000 1.412 260 G CA -0.379 44.475 45.100 -0.410 0.000 0.864 260 G HN 0.506 nan 8.290 nan 0.000 0.544 261 c N 2.702 120.854 118.600 -0.748 0.000 2.146 261 c HA 0.581 5.160 4.570 0.015 0.000 0.338 261 c C 0.583 174.511 174.090 -0.270 0.000 1.074 261 c CA -0.438 55.421 56.329 -0.783 0.000 1.527 261 c CB -1.905 39.701 42.510 -1.507 0.000 1.915 261 c HN 0.831 nan 8.230 nan 0.000 0.453 262 D N 3.303 123.654 120.400 -0.082 0.000 2.313 262 D HA 0.132 4.780 4.640 0.015 0.000 0.247 262 D C -0.588 175.860 176.300 0.246 0.000 1.094 262 D CA -0.265 53.787 54.000 0.088 0.000 0.925 262 D CB 1.072 41.939 40.800 0.112 0.000 1.188 262 D HN 0.708 nan 8.370 nan 0.000 0.430 263 W N 2.810 124.142 121.300 0.054 0.000 2.543 263 W HA 0.252 4.919 4.660 0.013 0.000 0.318 263 W C -1.557 174.992 176.519 0.050 0.000 1.002 263 W CA -0.788 56.564 57.345 0.013 0.000 1.302 263 W CB 0.901 30.260 29.460 -0.169 0.000 1.299 263 W HN 0.390 nan 8.180 nan 0.000 0.424 264 N N 7.440 126.261 118.700 0.202 0.000 2.483 264 N HA 0.331 5.080 4.740 0.015 0.000 0.267 264 N C -1.967 173.656 175.510 0.189 0.000 0.998 264 N CA -2.031 51.140 53.050 0.200 0.000 0.918 264 N CB 2.490 41.052 38.487 0.125 0.000 1.215 264 N HN 0.001 nan 8.380 nan 0.000 0.500 265 P HA -0.162 nan 4.420 nan 0.000 0.216 265 P C 0.885 178.318 177.300 0.222 0.000 1.154 265 P CA 1.228 64.493 63.100 0.276 0.000 0.865 265 P CB 0.057 31.968 31.700 0.352 0.000 0.789 266 Y N 0.320 120.701 120.300 0.134 0.000 2.163 266 Y HA -0.152 4.407 4.550 0.014 0.000 0.288 266 Y C 2.681 178.619 175.900 0.063 0.000 1.136 266 Y CA 1.542 59.708 58.100 0.110 0.000 1.147 266 Y CB -0.524 37.992 38.460 0.092 0.000 0.987 266 Y HN -0.272 nan 8.280 nan 0.000 0.509 267 R N 0.045 120.723 120.500 0.297 0.000 2.152 267 R HA -0.129 4.220 4.340 0.015 0.000 0.232 267 R C 1.660 178.042 176.300 0.136 0.000 1.117 267 R CA 1.486 57.690 56.100 0.173 0.000 0.981 267 R CB -0.385 29.980 30.300 0.109 0.000 0.870 267 R HN 0.427 nan 8.270 nan 0.000 0.451 268 L N -0.924 120.357 121.223 0.097 0.000 2.591 268 L HA 0.181 4.530 4.340 0.015 0.000 0.228 268 L C 1.247 178.143 176.870 0.042 0.000 1.133 268 L CA 0.618 55.492 54.840 0.058 0.000 0.880 268 L CB 0.536 42.514 42.059 -0.135 0.000 1.033 268 L HN 0.615 nan 8.230 nan 0.000 0.450 269 G N -0.393 108.415 108.800 0.012 0.000 2.284 269 G HA2 -0.249 3.720 3.960 0.015 0.000 0.201 269 G HA3 -0.249 3.720 3.960 0.015 0.000 0.201 269 G C 0.241 175.095 174.900 -0.077 0.000 0.998 269 G CA -0.375 44.703 45.100 -0.035 0.000 0.651 269 G HN 0.263 nan 8.290 nan 0.000 0.489 270 N N 1.982 120.659 118.700 -0.039 0.000 2.602 270 N HA 0.351 5.099 4.740 0.015 0.000 0.238 270 N C 1.535 177.015 175.510 -0.050 0.000 1.084 270 N CA 0.729 53.773 53.050 -0.009 0.000 0.952 270 N CB 0.836 39.359 38.487 0.061 0.000 1.244 270 N HN 0.403 nan 8.380 nan 0.000 0.512 271 T N -1.289 113.139 114.554 -0.211 0.000 3.129 271 T HA 0.099 4.458 4.350 0.015 0.000 0.251 271 T C 0.892 175.621 174.700 0.049 0.000 1.117 271 T CA 0.155 62.039 62.100 -0.359 0.000 1.034 271 T CB 0.053 68.569 68.868 -0.587 0.000 0.968 271 T HN 0.182 nan 8.240 nan 0.000 0.526 272 S N -0.250 115.499 115.700 0.082 0.000 2.559 272 S HA 0.338 4.816 4.470 0.015 0.000 0.226 272 S C 0.647 175.400 174.600 0.256 0.000 1.000 272 S CA -0.717 57.500 58.200 0.029 0.000 0.948 272 S CB -0.213 62.930 63.200 -0.096 0.000 0.870 272 S HN 0.494 nan 8.310 nan 0.000 0.497 273 F N 1.679 121.747 119.950 0.197 0.000 2.149 273 F HA 0.268 4.804 4.527 0.014 0.000 0.294 273 F C 0.344 176.272 175.800 0.212 0.000 1.095 273 F CA 0.442 58.529 58.000 0.144 0.000 1.276 273 F CB 0.111 39.168 39.000 0.094 0.000 1.023 273 F HN 0.218 nan 8.300 nan 0.000 0.480 274 Y N 0.700 120.986 120.300 -0.023 0.000 2.338 274 Y HA 0.575 5.134 4.550 0.016 0.000 0.333 274 Y C -0.276 175.341 175.900 -0.473 0.000 0.968 274 Y CA -0.318 57.591 58.100 -0.318 0.000 1.123 274 Y CB 1.105 39.443 38.460 -0.203 0.000 1.165 274 Y HN 0.220 nan 8.280 nan 0.000 0.452 275 G N 5.462 113.528 108.800 -1.223 0.000 2.368 275 G HA2 0.287 4.256 3.960 0.015 0.000 0.293 275 G HA3 0.287 4.256 3.960 0.015 0.000 0.293 275 G C -3.535 170.541 174.900 -1.374 0.000 1.467 275 G CA -1.323 42.622 45.100 -1.924 0.000 0.804 275 G HN 0.296 nan 8.290 nan 0.000 0.535 276 P HA 0.506 nan 4.420 nan 0.000 0.281 276 P C 0.473 177.725 177.300 -0.080 0.000 1.286 276 P CA 0.972 63.847 63.100 -0.375 0.000 0.772 276 P CB 1.042 32.586 31.700 -0.260 0.000 0.862 277 G N 2.738 111.528 108.800 -0.016 0.000 2.440 277 G HA2 -0.073 3.895 3.960 0.015 0.000 0.684 277 G HA3 -0.073 3.895 3.960 0.015 0.000 0.684 277 G C 0.634 175.609 174.900 0.126 0.000 1.309 277 G CA -0.034 45.121 45.100 0.092 0.000 0.931 277 G HN 0.396 nan 8.290 nan 0.000 0.612 278 S N -1.103 114.635 115.700 0.064 0.000 2.555 278 S HA 0.038 4.516 4.470 0.015 0.000 0.230 278 S C 2.203 176.810 174.600 0.013 0.000 0.978 278 S CA 1.673 59.893 58.200 0.034 0.000 0.934 278 S CB -0.116 63.092 63.200 0.013 0.000 0.766 278 S HN 2.088 nan 8.310 nan 0.000 0.533 279 S N -0.075 115.622 115.700 -0.006 0.000 2.603 279 S HA 0.328 4.807 4.470 0.015 0.000 0.220 279 S C -0.059 174.344 174.600 -0.329 0.000 0.967 279 S CA -0.660 57.439 58.200 -0.168 0.000 0.920 279 S CB -0.621 62.430 63.200 -0.248 0.000 0.773 279 S HN 0.401 nan 8.310 nan 0.000 0.529 280 F N 1.030 120.923 119.950 -0.096 0.000 2.492 280 F HA 0.452 4.988 4.527 0.015 0.000 0.327 280 F C 1.764 177.440 175.800 -0.208 0.000 1.079 280 F CA -0.927 56.989 58.000 -0.140 0.000 0.967 280 F CB 1.278 40.168 39.000 -0.184 0.000 1.169 280 F HN -0.134 nan 8.300 nan 0.000 0.472 281 T N 1.429 115.928 114.554 -0.090 0.000 2.684 281 T HA -0.078 4.281 4.350 0.015 0.000 0.267 281 T C 0.708 175.086 174.700 -0.537 0.000 1.036 281 T CA 1.164 63.061 62.100 -0.338 0.000 1.148 281 T CB -0.167 68.473 68.868 -0.381 0.000 0.863 281 T HN 0.218 nan 8.240 nan 0.000 0.436 282 L N 2.294 123.150 121.223 -0.611 0.000 2.276 282 L HA 0.360 4.709 4.340 0.015 0.000 0.286 282 L C -0.520 176.125 176.870 -0.375 0.000 1.024 282 L CA -0.815 53.709 54.840 -0.526 0.000 0.826 282 L CB 1.210 42.855 42.059 -0.690 0.000 1.211 282 L HN 0.049 nan 8.230 nan 0.000 0.422 283 D N 2.127 122.386 120.400 -0.235 0.000 2.352 283 D HA 0.027 4.675 4.640 0.015 0.000 0.245 283 D C 1.318 177.459 176.300 -0.266 0.000 1.224 283 D CA -0.210 53.669 54.000 -0.202 0.000 0.879 283 D CB 1.387 42.134 40.800 -0.090 0.000 1.057 283 D HN 0.599 nan 8.370 nan 0.000 0.491 284 T N -0.425 113.878 114.554 -0.419 0.000 3.163 284 T HA -0.127 4.232 4.350 0.015 0.000 0.260 284 T C 1.515 176.081 174.700 -0.224 0.000 1.156 284 T CA 1.027 62.890 62.100 -0.396 0.000 1.072 284 T CB -0.419 68.077 68.868 -0.620 0.000 0.937 284 T HN 0.387 nan 8.240 nan 0.000 0.528 285 T N -1.774 112.676 114.554 -0.173 0.000 3.129 285 T HA 0.290 4.649 4.350 0.015 0.000 0.251 285 T C 0.456 175.111 174.700 -0.075 0.000 1.117 285 T CA -0.242 61.792 62.100 -0.109 0.000 1.034 285 T CB -0.110 68.707 68.868 -0.084 0.000 0.968 285 T HN 0.391 nan 8.240 nan 0.000 0.526 286 K N 0.693 121.047 120.400 -0.077 0.000 2.340 286 K HA 0.512 4.840 4.320 0.015 0.000 0.244 286 K C -0.619 175.959 176.600 -0.038 0.000 0.973 286 K CA -1.001 55.259 56.287 -0.045 0.000 0.828 286 K CB 2.185 34.665 32.500 -0.032 0.000 1.226 286 K HN 0.009 nan 8.250 nan 0.000 0.437 287 K N 2.253 122.642 120.400 -0.018 0.000 2.355 287 K HA 0.235 4.564 4.320 0.015 0.000 0.270 287 K C -0.751 175.847 176.600 -0.004 0.000 1.003 287 K CA -0.165 56.117 56.287 -0.009 0.000 0.957 287 K CB 0.290 32.790 32.500 -0.001 0.000 0.939 287 K HN 0.551 nan 8.250 nan 0.000 0.482 288 L N -0.823 120.393 121.223 -0.011 0.000 2.415 288 L HA 0.566 4.914 4.340 0.015 0.000 0.256 288 L C -1.016 175.802 176.870 -0.087 0.000 1.010 288 L CA -0.978 53.859 54.840 -0.004 0.000 0.826 288 L CB 2.239 44.322 42.059 0.039 0.000 1.405 288 L HN 0.397 nan 8.230 nan 0.000 0.410 289 T N 1.227 115.739 114.554 -0.069 0.000 2.794 289 T HA 0.662 5.021 4.350 0.015 0.000 0.280 289 T C -0.503 174.030 174.700 -0.279 0.000 0.987 289 T CA -0.424 61.559 62.100 -0.196 0.000 0.993 289 T CB 1.731 70.546 68.868 -0.088 0.000 0.939 289 T HN 0.453 nan 8.240 nan 0.000 0.449 290 V N 4.009 123.534 119.914 -0.648 0.000 2.407 290 V HA 0.485 4.614 4.120 0.015 0.000 0.291 290 V C -0.338 175.389 176.094 -0.612 0.000 1.018 290 V CA -0.779 61.098 62.300 -0.706 0.000 0.842 290 V CB 1.646 32.812 31.823 -1.095 0.000 0.996 290 V HN 0.703 nan 8.190 nan 0.000 0.426 291 V N 3.750 123.288 119.914 -0.627 0.000 2.495 291 V HA 0.633 4.762 4.120 0.015 0.000 0.298 291 V C 0.062 175.881 176.094 -0.459 0.000 1.031 291 V CA -0.275 61.674 62.300 -0.585 0.000 0.871 291 V CB 2.117 33.277 31.823 -1.105 0.000 0.988 291 V HN 0.923 nan 8.190 nan 0.000 0.432 292 T N 4.923 119.376 114.554 -0.169 0.000 2.840 292 T HA 0.505 4.864 4.350 0.015 0.000 0.287 292 T C -0.680 173.907 174.700 -0.188 0.000 0.991 292 T CA -0.592 61.401 62.100 -0.178 0.000 0.964 292 T CB 1.389 70.258 68.868 0.002 0.000 0.954 292 T HN 0.688 nan 8.240 nan 0.000 0.438 293 Q N 1.949 121.555 119.800 -0.325 0.000 2.316 293 Q HA 0.518 4.867 4.340 0.015 0.000 0.264 293 Q C -1.197 174.561 176.000 -0.403 0.000 0.987 293 Q CA -0.658 55.023 55.803 -0.205 0.000 0.852 293 Q CB 1.750 30.446 28.738 -0.070 0.000 1.287 293 Q HN 0.579 nan 8.270 nan 0.000 0.448 294 F N 2.173 122.163 119.950 0.065 0.000 2.291 294 F HA 0.176 4.713 4.527 0.016 0.000 0.368 294 F C 0.534 176.370 175.800 0.060 0.000 1.085 294 F CA -0.909 57.135 58.000 0.074 0.000 1.165 294 F CB 0.674 39.723 39.000 0.082 0.000 1.429 294 F HN 0.456 nan 8.300 nan 0.000 0.503 295 E N -0.833 119.450 120.200 0.138 0.000 2.373 295 E HA 0.144 4.502 4.350 0.015 0.000 0.263 295 E C 0.979 177.654 176.600 0.126 0.000 1.073 295 E CA -0.005 56.461 56.400 0.111 0.000 0.894 295 E CB 0.880 30.620 29.700 0.067 0.000 1.008 295 E HN 0.574 nan 8.360 nan 0.000 0.420 296 T N -0.947 113.665 114.554 0.096 0.000 2.946 296 T HA -0.226 4.133 4.350 0.015 0.000 0.271 296 T C 1.786 176.536 174.700 0.083 0.000 1.104 296 T CA 1.255 63.406 62.100 0.084 0.000 1.114 296 T CB -0.537 68.367 68.868 0.061 0.000 0.867 296 T HN 0.528 nan 8.240 nan 0.000 0.513 297 S N 0.743 116.495 115.700 0.086 0.000 2.453 297 S HA 0.330 4.809 4.470 0.015 0.000 0.231 297 S C 2.054 176.720 174.600 0.109 0.000 1.005 297 S CA 0.708 58.959 58.200 0.086 0.000 0.949 297 S CB -0.734 62.514 63.200 0.080 0.000 0.774 297 S HN 1.294 nan 8.310 nan 0.000 0.510 298 G N 0.402 109.284 108.800 0.137 0.000 2.201 298 G HA2 0.011 3.980 3.960 0.015 0.000 0.212 298 G HA3 0.011 3.980 3.960 0.015 0.000 0.212 298 G C 0.221 175.245 174.900 0.207 0.000 0.994 298 G CA -0.084 45.127 45.100 0.185 0.000 0.644 298 G HN 1.174 nan 8.290 nan 0.000 0.508 299 A N -0.096 122.813 122.820 0.150 0.000 2.287 299 A HA 0.809 5.138 4.320 0.015 0.000 0.273 299 A C 0.149 177.769 177.584 0.059 0.000 1.091 299 A CA 0.033 52.138 52.037 0.114 0.000 0.817 299 A CB 0.453 19.505 19.000 0.087 0.000 1.069 299 A HN 0.814 nan 8.150 nan 0.000 0.492 300 I N 1.552 122.108 120.570 -0.022 0.000 2.465 300 I HA 0.299 4.478 4.170 0.015 0.000 0.291 300 I C -0.527 175.449 176.117 -0.235 0.000 1.014 300 I CA -0.597 60.593 61.300 -0.182 0.000 1.093 300 I CB 1.882 39.759 38.000 -0.206 0.000 1.267 300 I HN 0.586 nan 8.210 nan 0.000 0.431 301 N N 4.664 123.206 118.700 -0.263 0.000 2.335 301 N HA 0.653 5.402 4.740 0.015 0.000 0.304 301 N C -0.990 174.358 175.510 -0.271 0.000 1.135 301 N CA -0.795 52.117 53.050 -0.230 0.000 0.817 301 N CB 2.646 41.063 38.487 -0.116 0.000 1.294 301 N HN 0.473 nan 8.380 nan 0.000 0.497 302 R N 0.945 121.290 120.500 -0.259 0.000 2.584 302 R HA 0.401 4.750 4.340 0.015 0.000 0.276 302 R C -1.940 174.231 176.300 -0.215 0.000 1.046 302 R CA -0.672 55.234 56.100 -0.322 0.000 0.906 302 R CB 0.519 30.580 30.300 -0.398 0.000 1.215 302 R HN 0.605 nan 8.270 nan 0.000 0.449 303 Y N 0.844 120.929 120.300 -0.359 0.000 2.615 303 Y HA 0.751 5.310 4.550 0.015 0.000 0.341 303 Y C -1.784 173.908 175.900 -0.346 0.000 1.089 303 Y CA -1.336 56.640 58.100 -0.207 0.000 1.049 303 Y CB 1.242 39.673 38.460 -0.049 0.000 1.296 303 Y HN 0.480 nan 8.280 nan 0.000 0.470 304 Y N 0.241 120.772 120.300 0.385 0.000 2.602 304 Y HA 0.783 5.342 4.550 0.015 0.000 0.342 304 Y C -0.975 175.139 175.900 0.355 0.000 1.029 304 Y CA -1.583 56.679 58.100 0.270 0.000 1.080 304 Y CB 2.348 41.013 38.460 0.341 0.000 1.284 304 Y HN 0.566 nan 8.280 nan 0.000 0.485 305 V N 1.635 121.777 119.914 0.380 0.000 2.686 305 V HA 0.506 4.635 4.120 0.015 0.000 0.306 305 V C -1.112 175.117 176.094 0.225 0.000 1.065 305 V CA -0.848 61.618 62.300 0.276 0.000 0.894 305 V CB 1.809 33.739 31.823 0.177 0.000 1.004 305 V HN 0.776 nan 8.190 nan 0.000 0.424 306 Q N 3.481 123.428 119.800 0.245 0.000 2.271 306 Q HA 0.419 4.767 4.340 0.015 0.000 0.268 306 Q C -0.374 175.714 176.000 0.146 0.000 1.021 306 Q CA -0.526 55.386 55.803 0.181 0.000 0.802 306 Q CB 1.353 30.205 28.738 0.189 0.000 1.282 306 Q HN 0.772 nan 8.270 nan 0.000 0.431 307 N N 2.633 121.385 118.700 0.086 0.000 2.735 307 N HA -0.235 4.513 4.740 0.015 0.000 0.248 307 N C 0.484 176.023 175.510 0.047 0.000 1.083 307 N CA 1.631 54.718 53.050 0.062 0.000 0.703 307 N CB -1.387 37.141 38.487 0.068 0.000 1.005 307 N HN 1.119 nan 8.380 nan 0.000 0.550 308 G N -2.797 106.027 108.800 0.040 0.000 2.184 308 G HA2 -0.332 3.637 3.960 0.015 0.000 0.264 308 G HA3 -0.332 3.637 3.960 0.015 0.000 0.264 308 G C 0.033 174.919 174.900 -0.024 0.000 0.975 308 G CA 0.471 45.579 45.100 0.013 0.000 0.642 308 G HN 0.529 nan 8.290 nan 0.000 0.536 309 V N 1.369 121.261 119.914 -0.037 0.000 2.427 309 V HA 0.635 4.764 4.120 0.015 0.000 0.286 309 V C 0.595 176.490 176.094 -0.331 0.000 1.034 309 V CA -0.125 62.051 62.300 -0.208 0.000 0.893 309 V CB 1.706 33.382 31.823 -0.245 0.000 0.982 309 V HN 0.257 nan 8.190 nan 0.000 0.452 310 T N 5.530 119.843 114.554 -0.401 0.000 2.837 310 T HA 0.676 5.035 4.350 0.015 0.000 0.285 310 T C -0.770 173.658 174.700 -0.454 0.000 0.984 310 T CA 0.068 62.012 62.100 -0.261 0.000 1.049 310 T CB 0.412 69.171 68.868 -0.182 0.000 0.947 310 T HN 0.352 nan 8.240 nan 0.000 0.472 311 F N 1.795 121.906 119.950 0.269 0.000 2.536 311 F HA 0.441 4.977 4.527 0.014 0.000 0.322 311 F C 0.312 176.347 175.800 0.392 0.000 1.144 311 F CA -1.228 56.968 58.000 0.326 0.000 0.924 311 F CB 1.831 41.109 39.000 0.463 0.000 1.181 311 F HN 0.356 nan 8.300 nan 0.000 0.438 312 Q N 1.549 121.574 119.800 0.374 0.000 2.443 312 Q HA 0.202 4.551 4.340 0.015 0.000 0.232 312 Q C -0.211 175.947 176.000 0.263 0.000 1.026 312 Q CA -0.383 55.579 55.803 0.264 0.000 0.924 312 Q CB 0.751 29.555 28.738 0.109 0.000 1.256 312 Q HN 0.575 nan 8.270 nan 0.000 0.519 313 Q N 2.564 122.443 119.800 0.132 0.000 2.283 313 Q HA 0.115 4.464 4.340 0.015 0.000 0.301 313 Q C -2.240 173.716 176.000 -0.073 0.000 1.063 313 Q CA -0.722 55.094 55.803 0.022 0.000 0.952 313 Q CB 0.410 28.977 28.738 -0.285 0.000 1.166 313 Q HN 0.374 nan 8.270 nan 0.000 0.381 314 P HA -0.022 nan 4.420 nan 0.000 0.267 314 P C -0.955 176.396 177.300 0.085 0.000 1.200 314 P CA -0.064 62.936 63.100 -0.166 0.000 0.772 314 P CB 0.561 32.027 31.700 -0.389 0.000 0.855 315 N N 0.384 119.134 118.700 0.083 0.000 2.492 315 N HA 0.384 5.133 4.740 0.015 0.000 0.260 315 N C -0.626 174.987 175.510 0.172 0.000 1.215 315 N CA 0.485 53.620 53.050 0.141 0.000 0.923 315 N CB 0.199 38.728 38.487 0.071 0.000 1.092 315 N HN 0.404 nan 8.380 nan 0.000 0.448 316 A N 1.795 124.754 122.820 0.232 0.000 2.475 316 A HA 0.519 4.847 4.320 0.015 0.000 0.301 316 A C -1.132 176.537 177.584 0.143 0.000 1.059 316 A CA -0.686 51.443 52.037 0.153 0.000 0.710 316 A CB 1.185 20.209 19.000 0.040 0.000 1.288 316 A HN 0.672 nan 8.150 nan 0.000 0.408 317 E N 0.760 121.012 120.200 0.086 0.000 2.185 317 E HA 0.474 4.833 4.350 0.015 0.000 0.261 317 E C -1.899 174.740 176.600 0.066 0.000 0.879 317 E CA -0.572 55.867 56.400 0.066 0.000 0.756 317 E CB 2.146 31.859 29.700 0.022 0.000 1.152 317 E HN 0.367 nan 8.360 nan 0.000 0.416 318 L N 3.328 124.613 121.223 0.103 0.000 2.471 318 L HA 0.460 4.809 4.340 0.015 0.000 0.263 318 L C 0.386 177.247 176.870 -0.014 0.000 0.985 318 L CA 0.487 55.318 54.840 -0.016 0.000 0.868 318 L CB 0.949 42.919 42.059 -0.148 0.000 1.203 318 L HN 0.749 nan 8.230 nan 0.000 0.429 319 G N 3.276 112.060 108.800 -0.028 0.000 2.565 319 G HA2 -0.390 3.579 3.960 0.015 0.000 0.295 319 G HA3 -0.390 3.579 3.960 0.015 0.000 0.295 319 G C 0.765 175.671 174.900 0.010 0.000 1.165 319 G CA 0.698 45.785 45.100 -0.022 0.000 0.977 319 G HN 1.294 nan 8.290 nan 0.000 0.546 320 S N -0.580 115.134 115.700 0.023 0.000 2.593 320 S HA 0.373 4.851 4.470 0.015 0.000 0.217 320 S C 0.681 175.319 174.600 0.063 0.000 0.966 320 S CA 0.987 59.206 58.200 0.032 0.000 0.914 320 S CB 0.104 63.321 63.200 0.027 0.000 0.776 320 S HN 1.138 nan 8.310 nan 0.000 0.523 321 Y N 2.132 122.421 120.300 -0.019 0.000 2.320 321 Y HA 0.600 5.159 4.550 0.016 0.000 0.324 321 Y C -0.184 175.739 175.900 0.037 0.000 1.190 321 Y CA -0.471 57.642 58.100 0.020 0.000 1.215 321 Y CB 1.398 39.876 38.460 0.030 0.000 1.221 321 Y HN 0.136 nan 8.280 nan 0.000 0.486 322 S N 3.688 118.827 115.700 -0.936 0.000 2.603 322 S HA 0.773 5.252 4.470 0.015 0.000 0.274 322 S C -0.719 173.417 174.600 -0.772 0.000 1.168 322 S CA 0.262 58.101 58.200 -0.601 0.000 0.963 322 S CB 0.595 63.645 63.200 -0.251 0.000 1.078 322 S HN 1.550 nan 8.310 nan 0.000 0.477 323 G N 3.351 111.923 108.800 -0.381 0.000 2.356 323 G HA2 0.193 4.162 3.960 0.015 0.000 0.288 323 G HA3 0.193 4.162 3.960 0.015 0.000 0.288 323 G C -0.967 174.108 174.900 0.291 0.000 1.302 323 G CA -0.016 45.035 45.100 -0.081 0.000 0.887 323 G HN 1.015 nan 8.290 nan 0.000 0.521 324 N N -0.747 118.085 118.700 0.220 0.000 2.194 324 N HA 0.200 4.948 4.740 0.015 0.000 0.231 324 N C -0.018 175.332 175.510 -0.266 0.000 1.247 324 N CA 0.253 53.356 53.050 0.088 0.000 0.884 324 N CB 1.210 39.696 38.487 -0.000 0.000 1.146 324 N HN 0.758 nan 8.380 nan 0.000 0.516 325 E N 0.987 121.180 120.200 -0.012 0.000 2.166 325 E HA 0.243 4.601 4.350 0.015 0.000 0.275 325 E C -1.073 175.495 176.600 -0.053 0.000 0.941 325 E CA -0.823 55.511 56.400 -0.110 0.000 0.784 325 E CB 1.236 30.957 29.700 0.035 0.000 1.115 325 E HN 0.228 nan 8.360 nan 0.000 0.399 326 L N 5.858 126.944 121.223 -0.228 0.000 2.385 326 L HA 0.208 4.556 4.340 0.015 0.000 0.285 326 L C -0.950 175.968 176.870 0.080 0.000 1.125 326 L CA -0.107 54.696 54.840 -0.062 0.000 0.890 326 L CB -0.465 41.524 42.059 -0.118 0.000 1.251 326 L HN 0.598 nan 8.230 nan 0.000 0.445 327 N N 0.872 119.673 118.700 0.170 0.000 3.038 327 N HA 0.285 5.034 4.740 0.015 0.000 0.307 327 N C 0.161 175.781 175.510 0.184 0.000 1.441 327 N CA -0.816 52.341 53.050 0.179 0.000 0.772 327 N CB 0.399 39.000 38.487 0.189 0.000 1.651 327 N HN 0.129 nan 8.380 nan 0.000 0.593 328 D N -0.411 120.093 120.400 0.173 0.000 2.133 328 D HA -0.143 4.506 4.640 0.015 0.000 0.195 328 D C 0.495 176.858 176.300 0.104 0.000 0.997 328 D CA 1.402 55.495 54.000 0.154 0.000 0.840 328 D CB -0.191 40.689 40.800 0.132 0.000 0.947 328 D HN 0.530 nan 8.370 nan 0.000 0.452 329 D N -0.478 120.002 120.400 0.133 0.000 2.117 329 D HA -0.155 4.493 4.640 0.015 0.000 0.197 329 D C 1.929 178.219 176.300 -0.016 0.000 0.987 329 D CA 0.572 54.656 54.000 0.140 0.000 0.829 329 D CB -0.462 40.521 40.800 0.306 0.000 0.961 329 D HN 0.313 nan 8.370 nan 0.000 0.460 330 Y N 1.292 121.385 120.300 -0.344 0.000 2.114 330 Y HA -0.241 4.317 4.550 0.014 0.000 0.284 330 Y C 2.353 177.998 175.900 -0.425 0.000 1.143 330 Y CA 1.247 58.856 58.100 -0.818 0.000 1.135 330 Y CB -0.583 37.369 38.460 -0.846 0.000 0.980 330 Y HN -0.015 nan 8.280 nan 0.000 0.499 331 c N -0.033 118.338 118.600 -0.381 0.000 2.422 331 c HA -0.157 4.422 4.570 0.015 0.000 0.279 331 c C 2.605 176.515 174.090 -0.300 0.000 1.305 331 c CA 1.696 57.777 56.329 -0.412 0.000 1.757 331 c CB -1.493 40.919 42.510 -0.164 0.000 1.962 331 c HN 0.663 nan 8.230 nan 0.000 0.499 332 T N 1.097 115.543 114.554 -0.179 0.000 2.812 332 T HA -0.037 4.322 4.350 0.015 0.000 0.264 332 T C 2.179 176.760 174.700 -0.198 0.000 1.042 332 T CA 1.504 63.535 62.100 -0.116 0.000 1.140 332 T CB -0.336 68.509 68.868 -0.038 0.000 0.870 332 T HN 0.627 nan 8.240 nan 0.000 0.445 333 A N 1.342 123.997 122.820 -0.274 0.000 1.930 333 A HA -0.100 4.228 4.320 0.015 0.000 0.217 333 A C 2.189 179.494 177.584 -0.465 0.000 1.175 333 A CA 1.761 53.622 52.037 -0.294 0.000 0.627 333 A CB -0.529 18.334 19.000 -0.228 0.000 0.815 333 A HN 0.607 nan 8.150 nan 0.000 0.443 334 E N -0.015 119.765 120.200 -0.699 0.000 2.047 334 E HA -0.215 4.144 4.350 0.015 0.000 0.191 334 E C 1.859 178.179 176.600 -0.465 0.000 0.987 334 E CA 1.302 57.210 56.400 -0.820 0.000 0.799 334 E CB -0.160 28.974 29.700 -0.944 0.000 0.752 334 E HN 0.728 nan 8.360 nan 0.000 0.449 335 E N -0.070 119.948 120.200 -0.302 0.000 2.153 335 E HA -0.178 4.180 4.350 0.015 0.000 0.194 335 E C 1.953 178.483 176.600 -0.117 0.000 0.988 335 E CA 0.778 57.089 56.400 -0.148 0.000 0.811 335 E CB -0.055 29.589 29.700 -0.093 0.000 0.746 335 E HN 0.343 nan 8.360 nan 0.000 0.466 336 A N 1.318 124.048 122.820 -0.151 0.000 1.897 336 A HA -0.155 4.173 4.320 0.015 0.000 0.215 336 A C 1.960 179.490 177.584 -0.091 0.000 1.181 336 A CA 1.054 53.029 52.037 -0.104 0.000 0.620 336 A CB -0.042 18.898 19.000 -0.101 0.000 0.821 336 A HN 0.036 nan 8.150 nan 0.000 0.443 337 E N -0.747 119.354 120.200 -0.165 0.000 2.075 337 E HA 0.015 4.374 4.350 0.015 0.000 0.190 337 E C 1.484 178.165 176.600 0.135 0.000 0.969 337 E CA 0.797 57.138 56.400 -0.099 0.000 0.815 337 E CB -0.367 29.170 29.700 -0.272 0.000 0.776 337 E HN 0.597 nan 8.360 nan 0.000 0.457 338 F N 0.313 120.213 119.950 -0.083 0.000 2.664 338 F HA 0.346 4.881 4.527 0.013 0.000 0.296 338 F C 1.435 177.205 175.800 -0.050 0.000 1.125 338 F CA 0.543 58.507 58.000 -0.061 0.000 1.444 338 F CB -0.378 38.580 39.000 -0.069 0.000 1.114 338 F HN -0.007 nan 8.300 nan 0.000 0.576 339 G N -0.519 108.347 108.800 0.109 0.000 2.661 339 G HA2 0.437 4.406 3.960 0.015 0.000 0.685 339 G HA3 0.437 4.406 3.960 0.015 0.000 0.685 339 G C -0.103 174.802 174.900 0.009 0.000 1.298 339 G CA -0.357 44.766 45.100 0.040 0.000 0.855 339 G HN 1.161 nan 8.290 nan 0.000 0.560 340 G N -1.991 106.787 108.800 -0.038 0.000 2.662 340 G HA2 0.488 4.456 3.960 0.015 0.000 0.686 340 G HA3 0.488 4.456 3.960 0.015 0.000 0.686 340 G C 0.570 175.411 174.900 -0.098 0.000 1.271 340 G CA 0.823 45.865 45.100 -0.095 0.000 0.816 340 G HN 2.633 nan 8.290 nan 0.000 0.608 341 S N -1.651 113.960 115.700 -0.149 0.000 2.904 341 S HA 0.419 4.898 4.470 0.015 0.000 0.260 341 S C 1.723 176.275 174.600 -0.080 0.000 1.000 341 S CA 1.252 59.398 58.200 -0.091 0.000 1.274 341 S CB 0.546 63.690 63.200 -0.093 0.000 1.196 341 S HN 1.836 nan 8.310 nan 0.000 0.678 342 S N 1.499 117.122 115.700 -0.127 0.000 2.353 342 S HA -0.101 4.378 4.470 0.015 0.000 0.222 342 S C 1.408 176.058 174.600 0.083 0.000 1.035 342 S CA 1.716 59.897 58.200 -0.031 0.000 1.025 342 S CB -0.651 62.571 63.200 0.036 0.000 0.902 342 S HN 0.568 nan 8.310 nan 0.000 0.440 343 F N 2.631 122.561 119.950 -0.033 0.000 2.069 343 F HA -0.140 4.400 4.527 0.021 0.000 0.298 343 F C 2.727 178.519 175.800 -0.014 0.000 1.113 343 F CA 2.193 60.178 58.000 -0.025 0.000 1.214 343 F CB -0.906 38.059 39.000 -0.058 0.000 0.978 343 F HN 0.400 nan 8.300 nan 0.000 0.474 344 S N -0.731 114.989 115.700 0.033 0.000 2.383 344 S HA -0.185 4.294 4.470 0.015 0.000 0.227 344 S C 1.757 176.305 174.600 -0.087 0.000 1.026 344 S CA 1.293 59.456 58.200 -0.060 0.000 0.981 344 S CB -0.743 62.469 63.200 0.020 0.000 0.818 344 S HN 0.418 nan 8.310 nan 0.000 0.472 345 D N 1.589 121.957 120.400 -0.053 0.000 2.218 345 D HA 0.025 4.673 4.640 0.015 0.000 0.204 345 D C 1.423 177.694 176.300 -0.048 0.000 0.976 345 D CA 0.978 54.953 54.000 -0.041 0.000 0.853 345 D CB -0.158 40.627 40.800 -0.026 0.000 0.939 345 D HN 0.293 nan 8.370 nan 0.000 0.481 346 K N -0.754 119.599 120.400 -0.078 0.000 2.458 346 K HA 0.236 4.564 4.320 0.015 0.000 0.194 346 K C 1.047 177.574 176.600 -0.122 0.000 1.024 346 K CA 0.376 56.619 56.287 -0.073 0.000 1.108 346 K CB 0.477 32.954 32.500 -0.039 0.000 0.846 346 K HN 0.138 nan 8.250 nan 0.000 0.518 347 G N -1.137 107.565 108.800 -0.163 0.000 2.195 347 G HA2 -0.170 3.799 3.960 0.015 0.000 0.224 347 G HA3 -0.170 3.799 3.960 0.015 0.000 0.224 347 G C 0.674 175.426 174.900 -0.246 0.000 0.990 347 G CA 0.023 45.033 45.100 -0.150 0.000 0.639 347 G HN 0.658 nan 8.290 nan 0.000 0.514 348 G N -0.174 108.283 108.800 -0.571 0.000 2.578 348 G HA2 -0.214 3.754 3.960 0.015 0.000 0.275 348 G HA3 -0.214 3.754 3.960 0.015 0.000 0.275 348 G C 1.080 175.727 174.900 -0.422 0.000 1.271 348 G CA 0.503 45.054 45.100 -0.916 0.000 0.941 348 G HN 1.193 nan 8.290 nan 0.000 0.564 349 L N 0.417 121.650 121.223 0.016 0.000 2.275 349 L HA -0.027 4.322 4.340 0.015 0.000 0.215 349 L C 3.248 180.233 176.870 0.192 0.000 1.119 349 L CA 1.890 56.884 54.840 0.257 0.000 0.790 349 L CB -0.739 41.512 42.059 0.319 0.000 0.919 349 L HN 0.703 nan 8.230 nan 0.000 0.443 350 T N -1.159 113.449 114.554 0.091 0.000 2.737 350 T HA -0.234 4.125 4.350 0.015 0.000 0.265 350 T C 1.833 176.565 174.700 0.053 0.000 1.038 350 T CA 1.392 63.533 62.100 0.068 0.000 1.144 350 T CB -0.070 68.819 68.868 0.035 0.000 0.866 350 T HN 0.202 nan 8.240 nan 0.000 0.434 351 Q N 0.394 120.211 119.800 0.029 0.000 2.119 351 Q HA 0.019 4.368 4.340 0.015 0.000 0.201 351 Q C 1.781 177.824 176.000 0.072 0.000 0.972 351 Q CA 1.304 57.122 55.803 0.024 0.000 0.847 351 Q CB -0.696 28.036 28.738 -0.011 0.000 0.903 351 Q HN 0.496 nan 8.270 nan 0.000 0.433 352 F N 0.736 120.677 119.950 -0.016 0.000 2.293 352 F HA -0.012 4.521 4.527 0.010 0.000 0.300 352 F C 1.871 177.702 175.800 0.052 0.000 1.086 352 F CA 1.260 59.284 58.000 0.040 0.000 1.375 352 F CB -0.005 39.061 39.000 0.110 0.000 1.045 352 F HN 0.064 nan 8.300 nan 0.000 0.516 353 K N 0.288 120.711 120.400 0.038 0.000 2.283 353 K HA -0.157 4.172 4.320 0.015 0.000 0.202 353 K C 1.932 178.466 176.600 -0.110 0.000 1.048 353 K CA 1.106 57.380 56.287 -0.022 0.000 0.948 353 K CB 0.019 32.552 32.500 0.055 0.000 0.742 353 K HN 0.208 nan 8.250 nan 0.000 0.458 354 K N -0.391 119.945 120.400 -0.106 0.000 2.148 354 K HA -0.079 4.249 4.320 0.015 0.000 0.204 354 K C 1.996 178.493 176.600 -0.171 0.000 1.050 354 K CA 1.081 57.306 56.287 -0.105 0.000 0.942 354 K CB 0.005 32.466 32.500 -0.065 0.000 0.724 354 K HN 0.141 nan 8.250 nan 0.000 0.446 355 A N 1.275 123.914 122.820 -0.300 0.000 1.872 355 A HA -0.128 4.200 4.320 0.015 0.000 0.214 355 A C 2.287 179.643 177.584 -0.380 0.000 1.187 355 A CA 1.951 53.768 52.037 -0.367 0.000 0.614 355 A CB -1.030 17.626 19.000 -0.573 0.000 0.826 355 A HN 0.423 nan 8.150 nan 0.000 0.442 356 T N -2.799 111.466 114.554 -0.482 0.000 3.007 356 T HA -0.042 4.317 4.350 0.015 0.000 0.270 356 T C 1.762 176.331 174.700 -0.218 0.000 1.107 356 T CA 1.611 63.482 62.100 -0.383 0.000 1.118 356 T CB -0.342 68.311 68.868 -0.359 0.000 0.889 356 T HN 0.222 nan 8.240 nan 0.000 0.506 357 S N 0.830 116.435 115.700 -0.159 0.000 2.461 357 S HA 0.320 4.799 4.470 0.015 0.000 0.228 357 S C 1.366 175.918 174.600 -0.082 0.000 1.005 357 S CA 0.324 58.472 58.200 -0.087 0.000 0.942 357 S CB -0.268 62.895 63.200 -0.062 0.000 0.776 357 S HN 0.855 nan 8.310 nan 0.000 0.514 358 G N 0.125 108.858 108.800 -0.112 0.000 2.642 358 G HA2 0.595 4.564 3.960 0.015 0.000 0.291 358 G HA3 0.595 4.564 3.960 0.015 0.000 0.291 358 G C -0.103 174.739 174.900 -0.096 0.000 1.345 358 G CA -0.483 44.564 45.100 -0.088 0.000 1.043 358 G HN 0.325 nan 8.290 nan 0.000 0.528 359 G N -1.025 107.733 108.800 -0.071 0.000 2.395 359 G HA2 0.520 4.489 3.960 0.015 0.000 0.283 359 G HA3 0.520 4.489 3.960 0.015 0.000 0.283 359 G C -0.479 174.386 174.900 -0.058 0.000 1.178 359 G CA -0.413 44.651 45.100 -0.061 0.000 0.837 359 G HN 0.428 nan 8.290 nan 0.000 0.518 360 M N 1.114 120.696 119.600 -0.029 0.000 2.501 360 M HA 0.312 4.801 4.480 0.015 0.000 0.293 360 M C -0.776 175.637 176.300 0.187 0.000 1.192 360 M CA -0.833 54.487 55.300 0.032 0.000 0.886 360 M CB 2.851 35.438 32.600 -0.022 0.000 1.710 360 M HN 0.190 nan 8.290 nan 0.000 0.457 361 V N 2.719 122.693 119.914 0.100 0.000 2.481 361 V HA 0.331 4.459 4.120 0.015 0.000 0.286 361 V C -0.464 175.539 176.094 -0.151 0.000 1.042 361 V CA -0.811 61.492 62.300 0.005 0.000 0.928 361 V CB 1.594 33.259 31.823 -0.263 0.000 0.986 361 V HN 0.630 nan 8.190 nan 0.000 0.462 362 L N 6.670 127.697 121.223 -0.328 0.000 2.319 362 L HA 0.491 4.839 4.340 0.015 0.000 0.280 362 L C -0.294 176.184 176.870 -0.655 0.000 1.099 362 L CA 0.636 54.905 54.840 -0.952 0.000 0.828 362 L CB 1.072 42.568 42.059 -0.938 0.000 1.150 362 L HN 0.453 nan 8.230 nan 0.000 0.442 363 V N 6.357 125.750 119.914 -0.868 0.000 2.604 363 V HA 0.563 4.692 4.120 0.015 0.000 0.305 363 V C -0.072 175.516 176.094 -0.843 0.000 1.043 363 V CA -0.608 61.215 62.300 -0.795 0.000 0.888 363 V CB 1.731 32.900 31.823 -1.089 0.000 0.995 363 V HN 0.791 nan 8.190 nan 0.000 0.429 364 M N 4.138 123.364 119.600 -0.624 0.000 2.263 364 M HA 0.672 5.161 4.480 0.015 0.000 0.295 364 M C -0.523 175.651 176.300 -0.209 0.000 1.028 364 M CA -0.155 54.860 55.300 -0.474 0.000 0.921 364 M CB 2.364 34.663 32.600 -0.502 0.000 1.601 364 M HN 0.881 nan 8.290 nan 0.000 0.440 365 S N 2.695 118.441 115.700 0.077 0.000 2.671 365 S HA 0.907 5.386 4.470 0.015 0.000 0.277 365 S C -1.791 173.061 174.600 0.419 0.000 1.165 365 S CA -0.926 57.386 58.200 0.188 0.000 0.822 365 S CB 2.329 65.635 63.200 0.177 0.000 1.150 365 S HN 0.648 nan 8.310 nan 0.000 0.479 366 L N 1.980 123.458 121.223 0.425 0.000 2.476 366 L HA 0.850 5.199 4.340 0.015 0.000 0.269 366 L C -1.758 175.475 176.870 0.606 0.000 0.965 366 L CA -0.110 54.984 54.840 0.423 0.000 0.845 366 L CB 1.620 43.861 42.059 0.302 0.000 1.259 366 L HN 0.985 nan 8.230 nan 0.000 0.403 367 W N 3.111 124.570 121.300 0.266 0.000 3.146 367 W HA 0.591 5.261 4.660 0.018 0.000 0.319 367 W C -1.672 175.010 176.519 0.271 0.000 1.258 367 W CA -0.854 56.701 57.345 0.350 0.000 1.189 367 W CB 0.783 30.458 29.460 0.358 0.000 1.412 367 W HN 0.638 nan 8.180 nan 0.000 0.567 368 D N 0.077 120.797 120.400 0.533 0.000 2.340 368 D HA 0.338 4.987 4.640 0.015 0.000 0.243 368 D C -1.184 175.388 176.300 0.454 0.000 0.988 368 D CA -0.504 53.644 54.000 0.246 0.000 0.959 368 D CB 1.767 42.732 40.800 0.275 0.000 1.226 368 D HN 0.157 nan 8.370 nan 0.000 0.509 369 D N -0.095 120.443 120.400 0.229 0.000 2.427 369 D HA 0.140 4.789 4.640 0.015 0.000 0.226 369 D C -0.352 176.100 176.300 0.254 0.000 1.076 369 D CA -0.557 53.698 54.000 0.424 0.000 0.849 369 D CB 0.165 41.164 40.800 0.330 0.000 1.052 369 D HN 0.296 nan 8.370 nan 0.000 0.515 370 Y N 2.233 122.693 120.300 0.267 0.000 2.583 370 Y HA -0.024 4.534 4.550 0.014 0.000 0.293 370 Y C 0.846 176.659 175.900 -0.145 0.000 1.157 370 Y CA 0.677 58.789 58.100 0.021 0.000 1.315 370 Y CB 0.020 38.422 38.460 -0.097 0.000 1.021 370 Y HN 0.532 nan 8.280 nan 0.000 0.536 371 Y N -2.239 118.189 120.300 0.213 0.000 2.396 371 Y HA 0.317 4.878 4.550 0.018 0.000 0.292 371 Y C 1.945 177.915 175.900 0.118 0.000 1.128 371 Y CA 0.632 58.803 58.100 0.117 0.000 1.194 371 Y CB 0.045 38.519 38.460 0.024 0.000 1.124 371 Y HN -0.078 nan 8.280 nan 0.000 0.543 372 A N -0.749 122.252 122.820 0.301 0.000 2.624 372 A HA 0.248 4.576 4.320 0.015 0.000 0.287 372 A C 0.332 177.995 177.584 0.132 0.000 1.087 372 A CA -0.025 52.153 52.037 0.235 0.000 0.964 372 A CB -0.782 18.360 19.000 0.235 0.000 1.231 372 A HN 0.497 nan 8.150 nan 0.000 0.551 373 N N -1.366 117.385 118.700 0.085 0.000 2.681 373 N HA -0.296 4.453 4.740 0.015 0.000 0.250 373 N C 0.472 175.896 175.510 -0.144 0.000 1.133 373 N CA 0.591 53.620 53.050 -0.034 0.000 0.732 373 N CB -0.848 37.612 38.487 -0.045 0.000 1.107 373 N HN 0.575 nan 8.380 nan 0.000 0.559 374 M N -1.601 117.899 119.600 -0.165 0.000 2.856 374 M HA -0.225 4.264 4.480 0.015 0.000 0.189 374 M C 0.662 176.515 176.300 -0.744 0.000 0.612 374 M CA 0.712 55.652 55.300 -0.601 0.000 0.673 374 M CB -1.207 31.038 32.600 -0.591 0.000 2.440 374 M HN 0.395 nan 8.290 nan 0.000 0.437 375 L N -0.771 120.189 121.223 -0.439 0.000 2.141 375 L HA -0.159 4.189 4.340 0.015 0.000 0.209 375 L C 2.259 178.874 176.870 -0.426 0.000 1.094 375 L CA 1.901 56.545 54.840 -0.326 0.000 0.763 375 L CB -0.817 41.209 42.059 -0.055 0.000 0.908 375 L HN 0.817 nan 8.230 nan 0.000 0.437 376 W N -0.142 120.785 121.300 -0.622 0.000 2.421 376 W HA -0.159 4.513 4.660 0.020 0.000 0.270 376 W C 1.806 178.185 176.519 -0.233 0.000 1.233 376 W CA 0.381 57.406 57.345 -0.534 0.000 1.226 376 W CB -0.585 28.517 29.460 -0.597 0.000 1.121 376 W HN 0.193 nan 8.180 nan 0.000 0.579 377 L N 2.311 122.912 121.223 -1.037 0.000 2.286 377 L HA 0.070 4.419 4.340 0.015 0.000 0.203 377 L C 1.249 177.799 176.870 -0.534 0.000 1.068 377 L CA 2.370 56.670 54.840 -0.899 0.000 0.811 377 L CB -0.558 40.615 42.059 -1.476 0.000 0.989 377 L HN -0.077 nan 8.230 nan 0.000 0.467 378 D N -2.174 117.911 120.400 -0.525 0.000 2.535 378 D HA 0.253 4.902 4.640 0.015 0.000 0.229 378 D C 0.509 176.612 176.300 -0.328 0.000 1.238 378 D CA 0.109 53.865 54.000 -0.406 0.000 0.824 378 D CB 0.309 40.872 40.800 -0.395 0.000 1.045 378 D HN 0.154 nan 8.370 nan 0.000 0.500 379 S N -1.303 114.244 115.700 -0.254 0.000 3.144 379 S HA 0.627 5.105 4.470 0.015 0.000 0.325 379 S C -1.066 173.496 174.600 -0.064 0.000 1.161 379 S CA -0.553 57.554 58.200 -0.155 0.000 0.920 379 S CB 0.754 63.883 63.200 -0.119 0.000 1.340 379 S HN 0.013 nan 8.310 nan 0.000 0.681 380 T N 1.796 116.350 114.554 -0.000 0.000 2.767 380 T HA 0.579 4.938 4.350 0.015 0.000 0.288 380 T C -1.695 173.092 174.700 0.145 0.000 0.963 380 T CA 0.126 62.254 62.100 0.046 0.000 1.019 380 T CB 0.463 69.345 68.868 0.024 0.000 0.923 380 T HN 0.433 nan 8.240 nan 0.000 0.468 381 Y N 4.022 124.309 120.300 -0.022 0.000 2.401 381 Y HA 0.416 4.974 4.550 0.013 0.000 0.330 381 Y C -2.814 173.089 175.900 0.005 0.000 1.071 381 Y CA -2.396 55.710 58.100 0.010 0.000 1.049 381 Y CB 1.672 40.165 38.460 0.055 0.000 1.239 381 Y HN 0.456 nan 8.280 nan 0.000 0.437 382 P HA 0.086 nan 4.420 nan 0.000 0.270 382 P C 0.675 177.882 177.300 -0.154 0.000 1.223 382 P CA 0.310 63.089 63.100 -0.534 0.000 0.785 382 P CB 0.768 32.223 31.700 -0.408 0.000 0.923 383 T N -2.330 112.183 114.554 -0.068 0.000 3.007 383 T HA -0.144 4.215 4.350 0.015 0.000 0.270 383 T C 1.172 175.859 174.700 -0.022 0.000 1.107 383 T CA 1.107 63.207 62.100 -0.001 0.000 1.118 383 T CB -0.876 68.010 68.868 0.030 0.000 0.889 383 T HN 0.444 nan 8.240 nan 0.000 0.506 384 N N 0.927 119.598 118.700 -0.047 0.000 2.446 384 N HA -0.027 4.722 4.740 0.015 0.000 0.179 384 N C 0.398 175.887 175.510 -0.035 0.000 1.054 384 N CA 0.285 53.312 53.050 -0.037 0.000 0.905 384 N CB -0.214 38.248 38.487 -0.043 0.000 0.973 384 N HN 0.365 nan 8.380 nan 0.000 0.448 385 E N 0.757 120.930 120.200 -0.045 0.000 2.391 385 E HA 0.162 4.521 4.350 0.015 0.000 0.255 385 E C 0.361 176.948 176.600 -0.022 0.000 1.187 385 E CA 0.077 56.454 56.400 -0.038 0.000 0.941 385 E CB 0.889 30.557 29.700 -0.053 0.000 1.010 385 E HN 0.439 nan 8.360 nan 0.000 0.458 386 T N -3.158 111.385 114.554 -0.018 0.000 2.905 386 T HA 0.253 4.611 4.350 0.015 0.000 0.283 386 T C 1.135 175.830 174.700 -0.007 0.000 1.031 386 T CA -0.257 61.838 62.100 -0.008 0.000 1.002 386 T CB 1.018 69.882 68.868 -0.006 0.000 1.200 386 T HN 0.298 nan 8.240 nan 0.000 0.560 387 S N 0.194 115.896 115.700 0.003 0.000 2.474 387 S HA -0.107 4.372 4.470 0.015 0.000 0.235 387 S C 2.039 176.640 174.600 0.002 0.000 0.997 387 S CA 0.909 59.114 58.200 0.008 0.000 0.949 387 S CB -1.022 62.190 63.200 0.020 0.000 0.766 387 S HN 0.944 nan 8.310 nan 0.000 0.517 388 S N 0.818 116.518 115.700 0.001 0.000 2.481 388 S HA 0.027 4.506 4.470 0.015 0.000 0.231 388 S C 0.690 175.290 174.600 0.001 0.000 0.996 388 S CA 0.177 58.378 58.200 0.003 0.000 0.942 388 S CB -0.904 62.297 63.200 0.003 0.000 0.768 388 S HN 0.420 nan 8.310 nan 0.000 0.520 389 T N 4.952 119.499 114.554 -0.011 0.000 2.761 389 T HA 0.374 4.733 4.350 0.015 0.000 0.296 389 T C -2.737 171.939 174.700 -0.040 0.000 0.934 389 T CA -1.108 60.980 62.100 -0.020 0.000 1.091 389 T CB 0.933 69.782 68.868 -0.033 0.000 0.896 389 T HN 0.164 nan 8.240 nan 0.000 0.515 390 P HA 0.179 nan 4.420 nan 0.000 0.260 390 P C 1.078 178.179 177.300 -0.330 0.000 1.185 390 P CA 0.816 63.924 63.100 0.012 0.000 0.763 390 P CB 0.143 31.964 31.700 0.201 0.000 0.776 391 G N 3.223 111.618 108.800 -0.675 0.000 2.184 391 G HA2 -0.346 3.622 3.960 0.015 0.000 0.264 391 G HA3 -0.346 3.622 3.960 0.015 0.000 0.264 391 G C 1.145 175.730 174.900 -0.525 0.000 0.975 391 G CA 0.396 44.730 45.100 -1.276 0.000 0.642 391 G HN 0.653 nan 8.290 nan 0.000 0.536 392 A N -0.620 122.042 122.820 -0.264 0.000 1.930 392 A HA 0.461 4.790 4.320 0.015 0.000 0.217 392 A C 1.416 178.974 177.584 -0.043 0.000 1.175 392 A CA 1.747 53.716 52.037 -0.112 0.000 0.627 392 A CB 0.018 18.976 19.000 -0.070 0.000 0.815 392 A HN 1.103 nan 8.150 nan 0.000 0.443 393 V N 0.697 120.594 119.914 -0.028 0.000 2.408 393 V HA 0.266 4.395 4.120 0.015 0.000 0.267 393 V C 0.820 176.963 176.094 0.081 0.000 1.047 393 V CA -0.073 62.256 62.300 0.047 0.000 0.937 393 V CB 0.715 32.608 31.823 0.118 0.000 0.999 393 V HN 0.527 nan 8.190 nan 0.000 0.472 394 R N 2.619 123.121 120.500 0.004 0.000 2.404 394 R HA 0.514 4.862 4.340 0.015 0.000 0.237 394 R C 0.736 176.865 176.300 -0.285 0.000 0.907 394 R CA 0.456 56.536 56.100 -0.032 0.000 1.063 394 R CB 1.112 31.376 30.300 -0.059 0.000 1.134 394 R HN 0.833 nan 8.270 nan 0.000 0.529 395 G N -1.121 107.364 108.800 -0.525 0.000 2.495 395 G HA2 0.201 4.170 3.960 0.015 0.000 0.294 395 G HA3 0.201 4.170 3.960 0.015 0.000 0.294 395 G C -0.356 174.145 174.900 -0.666 0.000 1.397 395 G CA -0.212 44.305 45.100 -0.972 0.000 0.790 395 G HN -0.049 nan 8.290 nan 0.000 0.486 396 S N -1.631 113.755 115.700 -0.524 0.000 2.575 396 S HA 0.154 4.632 4.470 0.015 0.000 0.215 396 S C 0.897 175.420 174.600 -0.128 0.000 0.966 396 S CA -0.030 58.065 58.200 -0.176 0.000 0.911 396 S CB -0.576 62.611 63.200 -0.022 0.000 0.780 396 S HN 0.696 nan 8.310 nan 0.000 0.514 397 c N 2.750 121.242 118.600 -0.180 0.000 2.676 397 c HA 0.539 5.117 4.570 0.015 0.000 0.416 397 c C 1.322 175.351 174.090 -0.101 0.000 1.299 397 c CA -0.524 55.720 56.329 -0.142 0.000 2.048 397 c CB 0.094 42.494 42.510 -0.183 0.000 2.713 397 c HN 0.638 nan 8.230 nan 0.000 0.624 398 S N 1.231 116.885 115.700 -0.076 0.000 2.568 398 S HA 0.060 4.539 4.470 0.015 0.000 0.282 398 S C 1.448 176.018 174.600 -0.051 0.000 1.338 398 S CA 0.240 58.409 58.200 -0.051 0.000 1.045 398 S CB 0.604 63.779 63.200 -0.042 0.000 0.873 398 S HN 0.941 nan 8.310 nan 0.000 0.516 399 T N 0.685 115.223 114.554 -0.028 0.000 3.163 399 T HA -0.032 4.326 4.350 0.015 0.000 0.260 399 T C 1.382 176.076 174.700 -0.012 0.000 1.156 399 T CA 0.874 62.968 62.100 -0.010 0.000 1.072 399 T CB -0.506 68.367 68.868 0.009 0.000 0.937 399 T HN 0.639 nan 8.240 nan 0.000 0.528 400 S N 0.608 116.293 115.700 -0.024 0.000 2.540 400 S HA 0.267 4.746 4.470 0.015 0.000 0.218 400 S C 0.937 175.512 174.600 -0.041 0.000 0.977 400 S CA -0.295 57.891 58.200 -0.025 0.000 0.918 400 S CB -0.258 62.929 63.200 -0.021 0.000 0.806 400 S HN 0.653 nan 8.310 nan 0.000 0.496 401 S N 0.348 116.013 115.700 -0.059 0.000 2.655 401 S HA 0.647 5.126 4.470 0.015 0.000 0.265 401 S C 1.281 175.824 174.600 -0.096 0.000 1.240 401 S CA 0.128 58.280 58.200 -0.081 0.000 0.986 401 S CB 0.395 63.533 63.200 -0.104 0.000 0.985 401 S HN 1.474 nan 8.310 nan 0.000 0.562 402 G N -0.898 107.835 108.800 -0.113 0.000 2.162 402 G HA2 -0.229 3.740 3.960 0.015 0.000 0.260 402 G HA3 -0.229 3.740 3.960 0.015 0.000 0.260 402 G C 0.046 174.878 174.900 -0.113 0.000 0.976 402 G CA -0.018 45.004 45.100 -0.130 0.000 0.655 402 G HN 1.190 nan 8.290 nan 0.000 0.533 403 V N 1.599 121.457 119.914 -0.092 0.000 2.458 403 V HA 0.101 4.230 4.120 0.015 0.000 0.287 403 V C 0.149 176.166 176.094 -0.129 0.000 1.009 403 V CA 0.025 62.262 62.300 -0.105 0.000 1.091 403 V CB 1.049 32.831 31.823 -0.068 0.000 0.960 403 V HN 0.142 nan 8.190 nan 0.000 0.476 404 P HA -0.259 nan 4.420 nan 0.000 0.214 404 P C 1.621 178.860 177.300 -0.102 0.000 1.169 404 P CA 2.167 65.091 63.100 -0.294 0.000 0.908 404 P CB 0.149 31.235 31.700 -1.023 0.000 0.791 405 A N -0.695 122.071 122.820 -0.090 0.000 1.940 405 A HA -0.300 4.029 4.320 0.015 0.000 0.219 405 A C 2.394 179.980 177.584 0.004 0.000 1.176 405 A CA 2.042 54.075 52.037 -0.007 0.000 0.631 405 A CB -1.415 17.588 19.000 0.005 0.000 0.814 405 A HN 0.250 nan 8.150 nan 0.000 0.446 406 Q N -0.105 119.689 119.800 -0.009 0.000 2.049 406 Q HA -0.108 4.241 4.340 0.015 0.000 0.198 406 Q C 2.042 178.061 176.000 0.031 0.000 0.971 406 Q CA 2.160 57.965 55.803 0.002 0.000 0.833 406 Q CB -0.279 28.451 28.738 -0.015 0.000 0.896 406 Q HN 0.652 nan 8.270 nan 0.000 0.434 407 V N -1.727 118.216 119.914 0.049 0.000 2.515 407 V HA -0.167 3.962 4.120 0.015 0.000 0.250 407 V C 1.597 177.849 176.094 0.264 0.000 1.058 407 V CA 1.931 64.301 62.300 0.117 0.000 1.064 407 V CB -0.684 31.187 31.823 0.080 0.000 0.675 407 V HN 0.286 nan 8.190 nan 0.000 0.461 408 E N 1.795 122.122 120.200 0.212 0.000 2.150 408 E HA -0.128 4.231 4.350 0.015 0.000 0.193 408 E C 2.405 179.027 176.600 0.037 0.000 0.985 408 E CA 1.640 58.087 56.400 0.078 0.000 0.814 408 E CB -0.172 29.498 29.700 -0.050 0.000 0.752 408 E HN 0.889 nan 8.360 nan 0.000 0.466 409 S N 0.125 115.851 115.700 0.043 0.000 2.439 409 S HA -0.037 4.442 4.470 0.015 0.000 0.224 409 S C 1.903 176.525 174.600 0.037 0.000 1.029 409 S CA 0.243 58.459 58.200 0.025 0.000 0.946 409 S CB 0.083 63.292 63.200 0.014 0.000 0.797 409 S HN 0.147 nan 8.310 nan 0.000 0.504 410 Q N 0.853 120.684 119.800 0.050 0.000 2.250 410 Q HA 0.250 4.598 4.340 0.015 0.000 0.200 410 Q C 0.306 176.340 176.000 0.058 0.000 0.941 410 Q CA 0.790 56.617 55.803 0.041 0.000 0.872 410 Q CB 0.231 28.983 28.738 0.025 0.000 0.965 410 Q HN 0.456 nan 8.270 nan 0.000 0.480 411 S N 1.175 116.940 115.700 0.108 0.000 2.272 411 S HA 0.165 4.644 4.470 0.015 0.000 0.207 411 S C -2.038 172.715 174.600 0.255 0.000 1.336 411 S CA -0.771 57.507 58.200 0.130 0.000 1.259 411 S CB 0.956 64.202 63.200 0.077 0.000 1.130 411 S HN 0.207 nan 8.310 nan 0.000 0.444 412 P HA -0.045 nan 4.420 nan 0.000 0.219 412 P C 0.556 177.960 177.300 0.173 0.000 1.150 412 P CA 0.999 64.186 63.100 0.146 0.000 0.814 412 P CB 0.103 31.829 31.700 0.044 0.000 0.787 413 N N 0.110 118.888 118.700 0.130 0.000 2.449 413 N HA 0.091 4.840 4.740 0.015 0.000 0.191 413 N C 0.852 176.429 175.510 0.111 0.000 1.161 413 N CA 0.106 53.218 53.050 0.103 0.000 0.863 413 N CB -0.395 38.128 38.487 0.060 0.000 0.980 413 N HN 0.163 nan 8.380 nan 0.000 0.458 414 A N 1.563 124.476 122.820 0.154 0.000 2.466 414 A HA 0.335 4.664 4.320 0.015 0.000 0.238 414 A C 0.649 178.292 177.584 0.098 0.000 1.074 414 A CA 0.190 52.268 52.037 0.069 0.000 0.774 414 A CB 0.188 19.162 19.000 -0.044 0.000 1.015 414 A HN 0.411 nan 8.150 nan 0.000 0.498 415 K N -0.848 119.566 120.400 0.023 0.000 2.642 415 K HA 0.660 4.989 4.320 0.015 0.000 0.290 415 K C -1.806 174.774 176.600 -0.034 0.000 1.006 415 K CA -0.849 55.458 56.287 0.033 0.000 0.869 415 K CB 1.493 34.023 32.500 0.049 0.000 1.499 415 K HN 0.900 nan 8.250 nan 0.000 0.403 416 V N 0.507 120.386 119.914 -0.058 0.000 2.876 416 V HA 0.669 4.798 4.120 0.015 0.000 0.312 416 V C -1.598 174.351 176.094 -0.241 0.000 1.085 416 V CA -0.144 62.043 62.300 -0.189 0.000 0.945 416 V CB 2.350 34.006 31.823 -0.279 0.000 1.017 416 V HN 0.905 nan 8.190 nan 0.000 0.428 417 T N 7.027 121.401 114.554 -0.301 0.000 2.847 417 T HA 0.596 4.954 4.350 0.015 0.000 0.291 417 T C -1.076 173.483 174.700 -0.235 0.000 0.998 417 T CA 0.051 62.038 62.100 -0.188 0.000 0.967 417 T CB 0.607 69.440 68.868 -0.058 0.000 0.954 417 T HN 0.402 nan 8.240 nan 0.000 0.441 418 F N 2.670 122.673 119.950 0.088 0.000 2.421 418 F HA 0.702 5.239 4.527 0.016 0.000 0.337 418 F C 0.974 176.829 175.800 0.092 0.000 1.105 418 F CA -0.537 57.525 58.000 0.103 0.000 1.049 418 F CB 1.676 40.695 39.000 0.033 0.000 1.139 418 F HN 0.603 nan 8.300 nan 0.000 0.479 419 S N 1.052 116.935 115.700 0.305 0.000 2.656 419 S HA 0.465 4.944 4.470 0.015 0.000 0.273 419 S C -0.584 174.124 174.600 0.179 0.000 1.168 419 S CA -1.125 57.193 58.200 0.197 0.000 0.817 419 S CB 1.424 64.702 63.200 0.130 0.000 1.146 419 S HN 0.636 nan 8.310 nan 0.000 0.475 420 N N 0.007 118.789 118.700 0.137 0.000 2.705 420 N HA -0.148 4.601 4.740 0.015 0.000 0.255 420 N C -0.863 174.709 175.510 0.104 0.000 1.008 420 N CA 0.582 53.699 53.050 0.111 0.000 0.742 420 N CB -1.588 36.943 38.487 0.074 0.000 0.906 420 N HN 0.695 nan 8.380 nan 0.000 0.541 421 I N 0.682 121.329 120.570 0.129 0.000 2.533 421 I HA 0.041 4.220 4.170 0.015 0.000 0.284 421 I C 0.699 176.876 176.117 0.100 0.000 1.109 421 I CA 0.386 61.705 61.300 0.031 0.000 1.412 421 I CB 0.518 38.554 38.000 0.060 0.000 1.396 421 I HN 0.092 nan 8.210 nan 0.000 0.543 422 K N 6.690 127.059 120.400 -0.052 0.000 2.468 422 K HA 0.573 4.902 4.320 0.015 0.000 0.252 422 K C -1.330 175.351 176.600 0.135 0.000 0.932 422 K CA -0.716 55.641 56.287 0.117 0.000 0.794 422 K CB 2.845 35.381 32.500 0.059 0.000 1.241 422 K HN 0.340 nan 8.250 nan 0.000 0.428 423 F N 0.583 120.661 119.950 0.214 0.000 2.591 423 F HA 0.733 5.269 4.527 0.015 0.000 0.309 423 F C -0.450 175.517 175.800 0.278 0.000 1.098 423 F CA -0.028 58.145 58.000 0.288 0.000 0.937 423 F CB 2.227 41.554 39.000 0.544 0.000 1.250 423 F HN 0.677 nan 8.300 nan 0.000 0.447 424 G N 3.768 112.179 108.800 -0.649 0.000 2.320 424 G HA2 0.388 4.356 3.960 0.015 0.000 0.296 424 G HA3 0.388 4.356 3.960 0.015 0.000 0.296 424 G C -3.453 171.211 174.900 -0.393 0.000 1.306 424 G CA -1.025 43.794 45.100 -0.468 0.000 0.836 424 G HN 0.418 nan 8.290 nan 0.000 0.517 425 P HA 0.257 nan 4.420 nan 0.000 0.268 425 P C 0.377 177.643 177.300 -0.057 0.000 1.208 425 P CA -0.174 62.862 63.100 -0.107 0.000 0.777 425 P CB 0.448 32.117 31.700 -0.052 0.000 0.875 426 I N 1.635 122.197 120.570 -0.014 0.000 2.826 426 I HA -0.042 4.137 4.170 0.015 0.000 0.295 426 I C 1.650 177.780 176.117 0.021 0.000 1.213 426 I CA 1.513 62.826 61.300 0.020 0.000 1.436 426 I CB -0.771 37.251 38.000 0.037 0.000 1.348 426 I HN 0.749 nan 8.210 nan 0.000 0.570 427 G N 3.878 112.703 108.800 0.041 0.000 2.176 427 G HA2 -0.313 3.656 3.960 0.015 0.000 0.253 427 G HA3 -0.313 3.656 3.960 0.015 0.000 0.253 427 G C 0.849 175.765 174.900 0.028 0.000 0.979 427 G CA 0.556 45.680 45.100 0.040 0.000 0.641 427 G HN 0.747 nan 8.290 nan 0.000 0.530 428 S N -0.654 115.056 115.700 0.016 0.000 2.497 428 S HA 0.079 4.558 4.470 0.015 0.000 0.221 428 S C 2.232 176.843 174.600 0.018 0.000 1.037 428 S CA 1.564 59.769 58.200 0.008 0.000 0.920 428 S CB -0.264 62.929 63.200 -0.012 0.000 0.800 428 S HN 1.291 nan 8.310 nan 0.000 0.505 429 T N -1.035 113.534 114.554 0.025 0.000 3.051 429 T HA 0.138 4.497 4.350 0.015 0.000 0.269 429 T C 1.735 176.458 174.700 0.039 0.000 1.127 429 T CA 1.034 63.152 62.100 0.029 0.000 1.107 429 T CB -0.739 68.138 68.868 0.015 0.000 0.898 429 T HN 0.448 nan 8.240 nan 0.000 0.517 430 G N 1.228 110.062 108.800 0.056 0.000 2.813 430 G HA2 0.082 4.051 3.960 0.015 0.000 0.209 430 G HA3 0.082 4.051 3.960 0.015 0.000 0.209 430 G C 0.578 175.498 174.900 0.033 0.000 1.150 430 G CA -0.502 44.633 45.100 0.058 0.000 0.785 430 G HN 0.412 nan 8.290 nan 0.000 0.535 431 N N 1.086 119.801 118.700 0.026 0.000 2.424 431 N HA 0.247 4.996 4.740 0.015 0.000 0.257 431 N C -2.682 172.838 175.510 0.016 0.000 1.250 431 N CA -1.434 51.626 53.050 0.016 0.000 0.946 431 N CB 0.498 38.992 38.487 0.012 0.000 1.175 431 N HN -0.121 nan 8.380 nan 0.000 0.477 432 P HA 0.012 nan 4.420 nan 0.000 0.261 432 P C -0.419 176.887 177.300 0.010 0.000 1.183 432 P CA 0.514 63.620 63.100 0.010 0.000 0.761 432 P CB 0.334 32.038 31.700 0.006 0.000 0.785 433 S N 1.719 117.427 115.700 0.013 0.000 2.585 433 S HA 0.492 4.971 4.470 0.015 0.000 0.273 433 S C 0.831 175.433 174.600 0.003 0.000 1.339 433 S CA 0.037 58.244 58.200 0.012 0.000 1.028 433 S CB 0.706 63.918 63.200 0.020 0.000 0.906 433 S HN 0.591 nan 8.310 nan 0.000 0.528 434 G N 0.000 108.796 108.800 -0.006 0.000 5.446 434 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 434 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 434 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 434 G HN 0.000 nan 8.290 nan 0.000 0.925