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 4eca_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GXIAGGGDSA TKSNYTVGKV GVENLVNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGVD TMEETAYFLD DATA SEQUENCE LTVKcDKPVV MVGAMRPSTS MSADGPFNLY NAVVTAADKA SANRGVLVVM DATA SEQUENCE NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG YIHNGKIDYQ RTPARKHTSD DATA SEQUENCE TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV SAGVGNGNLY DATA SEQUENCE KSVFDTLATA AKTGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ DATA SEQUENCE KARVLLQLAL TQTKDPQQIQ QIFNQY 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.853 176.870 -0.028 0.000 1.165 1 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 1 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 2 P HA 0.096 nan 4.420 nan 0.000 0.274 2 P C -1.208 176.055 177.300 -0.062 0.000 1.231 2 P CA -0.331 62.739 63.100 -0.048 0.000 0.790 2 P CB 0.868 32.538 31.700 -0.051 0.000 0.951 3 N N 2.194 120.849 118.700 -0.076 0.000 2.422 3 N HA 0.172 4.911 4.740 -0.001 0.000 0.264 3 N C -0.896 174.530 175.510 -0.139 0.000 1.063 3 N CA -0.369 52.624 53.050 -0.095 0.000 0.959 3 N CB 0.345 38.776 38.487 -0.093 0.000 1.087 3 N HN 0.196 nan 8.380 nan 0.000 0.483 4 I N 2.726 123.216 120.570 -0.133 0.000 2.433 4 I HA 0.201 4.371 4.170 -0.001 0.000 0.292 4 I C 0.290 176.305 176.117 -0.169 0.000 1.001 4 I CA -0.521 60.681 61.300 -0.164 0.000 1.119 4 I CB 1.383 39.319 38.000 -0.107 0.000 1.289 4 I HN 0.341 nan 8.210 nan 0.000 0.438 5 T N 7.079 121.473 114.554 -0.267 0.000 2.767 5 T HA 0.566 4.916 4.350 -0.001 0.000 0.288 5 T C 0.317 175.011 174.700 -0.010 0.000 0.963 5 T CA -0.216 61.786 62.100 -0.163 0.000 1.019 5 T CB 0.927 69.637 68.868 -0.264 0.000 0.923 5 T HN 0.267 nan 8.240 nan 0.000 0.468 6 I N 4.562 125.147 120.570 0.025 0.000 2.307 6 I HA 0.288 4.457 4.170 -0.001 0.000 0.289 6 I C -0.296 175.872 176.117 0.085 0.000 1.021 6 I CA -0.571 60.765 61.300 0.059 0.000 1.224 6 I CB 0.872 38.890 38.000 0.031 0.000 1.376 6 I HN 0.380 nan 8.210 nan 0.000 0.470 7 L N 7.006 128.303 121.223 0.124 0.000 2.288 7 L HA 0.492 4.831 4.340 -0.001 0.000 0.283 7 L C 0.621 177.544 176.870 0.090 0.000 1.072 7 L CA -0.421 54.487 54.840 0.115 0.000 0.862 7 L CB 0.789 42.933 42.059 0.142 0.000 1.245 7 L HN 0.610 nan 8.230 nan 0.000 0.432 8 A N 1.842 124.702 122.820 0.068 0.000 2.409 8 A HA 0.464 4.784 4.320 -0.001 0.000 0.262 8 A C 1.010 178.623 177.584 0.047 0.000 1.113 8 A CA -0.016 52.054 52.037 0.055 0.000 0.790 8 A CB 0.324 19.348 19.000 0.040 0.000 1.046 8 A HN 0.799 nan 8.150 nan 0.000 0.496 9 T N -0.675 113.901 114.554 0.038 0.000 3.004 9 T HA 0.538 4.888 4.350 -0.001 0.000 0.266 9 T C 0.990 175.664 174.700 -0.042 0.000 0.986 9 T CA 1.000 63.102 62.100 0.003 0.000 0.902 9 T CB -0.054 68.814 68.868 -0.001 0.000 1.118 9 T HN 2.391 nan 8.240 nan 0.000 0.522 10 G N 0.587 109.373 108.800 -0.022 0.000 2.348 10 G HA2 0.413 4.373 3.960 -0.001 0.000 0.199 10 G HA3 0.413 4.373 3.960 -0.001 0.000 0.199 10 G C 0.306 175.199 174.900 -0.012 0.000 1.235 10 G CA 0.068 45.155 45.100 -0.021 0.000 1.264 10 G HN 1.848 nan 8.290 nan 0.000 0.543 14 A N 1.539 124.362 122.820 0.005 0.000 2.965 14 A HA 0.799 5.118 4.320 -0.001 0.000 0.304 14 A C 0.340 177.936 177.584 0.020 0.000 1.214 14 A CA 0.294 52.339 52.037 0.013 0.000 0.977 14 A CB -0.550 18.461 19.000 0.019 0.000 1.127 14 A HN 0.380 nan 8.150 nan 0.000 0.572 15 G N -1.360 107.444 108.800 0.007 0.000 2.574 15 G HA2 0.646 4.605 3.960 -0.001 0.000 0.299 15 G HA3 0.646 4.605 3.960 -0.001 0.000 0.299 15 G C -0.317 174.596 174.900 0.022 0.000 1.298 15 G CA -0.157 44.969 45.100 0.043 0.000 0.952 15 G HN 0.796 nan 8.290 nan 0.000 0.477 16 G N -1.654 107.195 108.800 0.083 0.000 2.733 16 G HA2 0.853 4.812 3.960 -0.001 0.000 0.288 16 G HA3 0.853 4.812 3.960 -0.001 0.000 0.288 16 G C -0.618 174.361 174.900 0.131 0.000 1.373 16 G CA -0.134 45.008 45.100 0.072 0.000 0.895 16 G HN 1.256 nan 8.290 nan 0.000 0.479 17 G N -1.454 107.405 108.800 0.097 0.000 2.672 17 G HA2 0.483 4.443 3.960 -0.001 0.000 0.292 17 G HA3 0.483 4.443 3.960 -0.001 0.000 0.292 17 G C -0.307 174.629 174.900 0.060 0.000 1.375 17 G CA -0.351 44.811 45.100 0.104 0.000 0.890 17 G HN 0.452 nan 8.290 nan 0.000 0.476 18 D N -0.615 119.815 120.400 0.049 0.000 2.378 18 D HA 0.204 4.843 4.640 -0.001 0.000 0.222 18 D C 0.897 177.214 176.300 0.029 0.000 0.980 18 D CA 1.006 55.025 54.000 0.032 0.000 0.907 18 D CB 0.463 41.278 40.800 0.025 0.000 0.899 18 D HN 0.284 nan 8.370 nan 0.000 0.527 19 S N -1.723 113.999 115.700 0.036 0.000 2.550 19 S HA 0.606 5.075 4.470 -0.001 0.000 0.270 19 S C 0.075 174.694 174.600 0.031 0.000 1.145 19 S CA -0.399 57.818 58.200 0.029 0.000 0.852 19 S CB 1.462 64.678 63.200 0.027 0.000 1.119 19 S HN -0.003 nan 8.310 nan 0.000 0.465 20 A N 1.411 124.244 122.820 0.021 0.000 2.021 20 A HA 0.148 4.468 4.320 -0.001 0.000 0.216 20 A C 1.576 179.172 177.584 0.019 0.000 1.163 20 A CA 1.522 53.569 52.037 0.017 0.000 0.676 20 A CB -0.634 18.372 19.000 0.010 0.000 0.818 20 A HN 1.081 nan 8.150 nan 0.000 0.453 21 T N -2.864 111.702 114.554 0.020 0.000 3.134 21 T HA 0.365 4.714 4.350 -0.001 0.000 0.260 21 T C 0.320 175.036 174.700 0.026 0.000 1.027 21 T CA -0.266 61.846 62.100 0.020 0.000 0.913 21 T CB -0.028 68.849 68.868 0.014 0.000 1.046 21 T HN 0.238 nan 8.240 nan 0.000 0.553 22 K N 1.259 121.680 120.400 0.035 0.000 2.259 22 K HA 0.462 4.782 4.320 -0.001 0.000 0.249 22 K C 0.846 177.486 176.600 0.065 0.000 0.942 22 K CA -0.363 55.949 56.287 0.041 0.000 0.816 22 K CB 1.841 34.362 32.500 0.036 0.000 1.155 22 K HN 0.123 nan 8.250 nan 0.000 0.428 23 S N 0.731 116.474 115.700 0.071 0.000 2.461 23 S HA -0.066 4.404 4.470 -0.001 0.000 0.228 23 S C 0.446 175.147 174.600 0.169 0.000 1.005 23 S CA 0.209 58.477 58.200 0.114 0.000 0.942 23 S CB -0.365 62.885 63.200 0.083 0.000 0.776 23 S HN 0.552 nan 8.310 nan 0.000 0.514 24 N N 2.119 120.877 118.700 0.097 0.000 2.441 24 N HA 0.433 5.172 4.740 -0.001 0.000 0.251 24 N C -0.513 175.100 175.510 0.171 0.000 1.242 24 N CA 0.162 53.245 53.050 0.053 0.000 0.898 24 N CB 0.042 38.538 38.487 0.017 0.000 1.100 24 N HN 0.670 nan 8.380 nan 0.000 0.443 25 Y N -3.126 117.178 120.300 0.007 0.000 2.732 25 Y HA 0.572 5.121 4.550 -0.001 0.000 0.342 25 Y C -1.666 174.237 175.900 0.006 0.000 1.203 25 Y CA -1.298 56.807 58.100 0.008 0.000 1.092 25 Y CB 0.558 39.026 38.460 0.013 0.000 1.345 25 Y HN 0.419 nan 8.280 nan 0.000 0.458 26 T N 1.823 116.505 114.554 0.213 0.000 2.848 26 T HA 0.614 4.963 4.350 -0.001 0.000 0.285 26 T C -0.229 174.604 174.700 0.223 0.000 0.995 26 T CA -0.586 61.580 62.100 0.110 0.000 0.970 26 T CB 1.393 70.290 68.868 0.050 0.000 0.976 26 T HN 1.177 nan 8.240 nan 0.000 0.441 27 V N -0.213 119.812 119.914 0.184 0.000 3.214 27 V HA 0.807 4.926 4.120 -0.001 0.000 0.306 27 V C 1.312 177.452 176.094 0.077 0.000 1.078 27 V CA 0.029 62.425 62.300 0.160 0.000 1.077 27 V CB -0.009 31.902 31.823 0.146 0.000 1.121 27 V HN 1.494 nan 8.190 nan 0.000 0.468 28 G N 1.112 109.945 108.800 0.054 0.000 2.225 28 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.267 28 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.267 28 G C 0.494 175.412 174.900 0.029 0.000 1.024 28 G CA 0.835 45.953 45.100 0.030 0.000 0.784 28 G HN 0.925 nan 8.290 nan 0.000 0.507 29 K N -1.188 119.235 120.400 0.037 0.000 2.379 29 K HA 0.318 4.638 4.320 -0.001 0.000 0.194 29 K C 0.808 177.423 176.600 0.024 0.000 1.031 29 K CA 0.393 56.699 56.287 0.031 0.000 1.037 29 K CB 0.854 33.378 32.500 0.041 0.000 0.824 29 K HN 0.333 nan 8.250 nan 0.000 0.516 30 V N 0.587 120.515 119.914 0.023 0.000 2.667 30 V HA 0.446 4.565 4.120 -0.001 0.000 0.308 30 V C 0.373 176.478 176.094 0.018 0.000 1.048 30 V CA -1.145 61.166 62.300 0.019 0.000 0.928 30 V CB 1.723 33.557 31.823 0.017 0.000 1.004 30 V HN 0.193 nan 8.190 nan 0.000 0.444 31 G N 0.614 109.425 108.800 0.017 0.000 2.412 31 G HA2 0.445 4.405 3.960 -0.001 0.000 0.318 31 G HA3 0.445 4.405 3.960 -0.001 0.000 0.318 31 G C 0.819 175.731 174.900 0.020 0.000 1.146 31 G CA -0.063 45.047 45.100 0.017 0.000 0.882 31 G HN 0.622 nan 8.290 nan 0.000 0.501 32 V N 0.992 120.918 119.914 0.022 0.000 2.324 32 V HA -0.186 3.933 4.120 -0.001 0.000 0.250 32 V C 2.744 178.851 176.094 0.022 0.000 1.060 32 V CA 2.892 65.207 62.300 0.024 0.000 1.042 32 V CB -0.328 31.511 31.823 0.027 0.000 0.650 32 V HN 0.856 nan 8.190 nan 0.000 0.450 33 E N 0.000 120.212 120.200 0.019 0.000 2.153 33 E HA -0.273 4.076 4.350 -0.001 0.000 0.194 33 E C 1.746 178.357 176.600 0.018 0.000 0.988 33 E CA 2.079 58.489 56.400 0.017 0.000 0.811 33 E CB -0.939 28.770 29.700 0.015 0.000 0.746 33 E HN 0.809 nan 8.360 nan 0.000 0.466 34 N N 0.725 119.436 118.700 0.018 0.000 2.250 34 N HA 0.045 4.784 4.740 -0.001 0.000 0.181 34 N C 2.084 177.607 175.510 0.022 0.000 1.017 34 N CA 0.555 53.616 53.050 0.018 0.000 0.866 34 N CB -0.037 38.459 38.487 0.016 0.000 0.985 34 N HN 0.043 nan 8.380 nan 0.000 0.429 35 L N 0.319 121.556 121.223 0.024 0.000 2.056 35 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 35 L C 1.910 178.800 176.870 0.034 0.000 1.078 35 L CA 0.920 55.776 54.840 0.028 0.000 0.749 35 L CB -0.370 41.706 42.059 0.028 0.000 0.901 35 L HN 0.105 nan 8.230 nan 0.000 0.433 36 V N -0.554 119.379 119.914 0.030 0.000 2.548 36 V HA -0.166 3.954 4.120 -0.001 0.000 0.249 36 V C 2.000 178.114 176.094 0.034 0.000 1.055 36 V CA 1.304 63.623 62.300 0.033 0.000 1.065 36 V CB -0.613 31.225 31.823 0.025 0.000 0.681 36 V HN 0.452 nan 8.190 nan 0.000 0.462 37 N N 0.504 119.220 118.700 0.027 0.000 2.459 37 N HA 0.007 4.746 4.740 -0.001 0.000 0.181 37 N C 1.737 177.263 175.510 0.026 0.000 1.046 37 N CA 1.266 54.330 53.050 0.024 0.000 0.904 37 N CB 0.019 38.517 38.487 0.018 0.000 0.964 37 N HN 0.505 nan 8.380 nan 0.000 0.444 38 A N -0.111 122.727 122.820 0.030 0.000 2.072 38 A HA 0.074 4.393 4.320 -0.001 0.000 0.216 38 A C 1.029 178.637 177.584 0.040 0.000 1.156 38 A CA 0.519 52.573 52.037 0.029 0.000 0.701 38 A CB 0.318 19.335 19.000 0.028 0.000 0.816 38 A HN 0.034 nan 8.150 nan 0.000 0.458 39 V N 1.710 121.659 119.914 0.058 0.000 2.412 39 V HA 0.154 4.273 4.120 -0.001 0.000 0.270 39 V C -1.663 174.486 176.094 0.092 0.000 1.169 39 V CA -0.751 61.601 62.300 0.087 0.000 1.319 39 V CB 0.562 32.464 31.823 0.132 0.000 1.467 39 V HN 0.350 nan 8.190 nan 0.000 0.535 40 P HA -0.199 nan 4.420 nan 0.000 0.222 40 P C 1.086 178.434 177.300 0.079 0.000 1.142 40 P CA 1.088 64.221 63.100 0.056 0.000 0.788 40 P CB 0.527 32.246 31.700 0.032 0.000 0.767 41 Q N -0.894 118.972 119.800 0.111 0.000 2.291 41 Q HA -0.057 4.282 4.340 -0.001 0.000 0.205 41 Q C 2.047 178.209 176.000 0.270 0.000 0.970 41 Q CA 0.660 56.564 55.803 0.168 0.000 0.876 41 Q CB -0.885 27.914 28.738 0.102 0.000 0.935 41 Q HN 0.141 nan 8.270 nan 0.000 0.455 42 L N 0.857 122.212 121.223 0.220 0.000 2.043 42 L HA -0.240 4.099 4.340 -0.001 0.000 0.212 42 L C 1.618 178.527 176.870 0.065 0.000 1.075 42 L CA 1.858 56.770 54.840 0.119 0.000 0.752 42 L CB -0.566 41.537 42.059 0.074 0.000 0.891 42 L HN 0.178 nan 8.230 nan 0.000 0.432 43 K N -0.711 119.728 120.400 0.065 0.000 2.360 43 K HA -0.145 4.175 4.320 -0.001 0.000 0.201 43 K C 1.139 177.765 176.600 0.042 0.000 1.046 43 K CA 1.063 57.374 56.287 0.040 0.000 0.945 43 K CB -0.143 32.378 32.500 0.035 0.000 0.750 43 K HN 0.418 nan 8.250 nan 0.000 0.464 44 D N 0.448 120.893 120.400 0.074 0.000 2.340 44 D HA 0.022 4.661 4.640 -0.001 0.000 0.220 44 D C 1.485 177.821 176.300 0.060 0.000 1.039 44 D CA 0.736 54.780 54.000 0.073 0.000 0.866 44 D CB 0.442 41.304 40.800 0.102 0.000 0.913 44 D HN 0.415 nan 8.370 nan 0.000 0.523 45 I N -4.291 116.297 120.570 0.030 0.000 4.864 45 I HA 0.468 4.637 4.170 -0.001 0.000 0.337 45 I C 0.222 176.310 176.117 -0.048 0.000 1.283 45 I CA -0.369 60.917 61.300 -0.022 0.000 1.350 45 I CB 0.896 38.836 38.000 -0.100 0.000 1.412 45 I HN -0.211 nan 8.210 nan 0.000 0.487 46 A N 1.771 124.568 122.820 -0.038 0.000 2.612 46 A HA 0.630 4.950 4.320 -0.001 0.000 0.293 46 A C -1.706 175.859 177.584 -0.032 0.000 1.075 46 A CA -0.520 51.489 52.037 -0.047 0.000 0.680 46 A CB 1.272 20.229 19.000 -0.072 0.000 1.279 46 A HN 0.223 nan 8.150 nan 0.000 0.411 47 N N 0.949 119.627 118.700 -0.038 0.000 2.527 47 N HA 0.447 5.186 4.740 -0.001 0.000 0.236 47 N C -1.262 174.223 175.510 -0.042 0.000 0.999 47 N CA -0.102 52.929 53.050 -0.031 0.000 0.935 47 N CB 0.961 39.429 38.487 -0.032 0.000 1.132 47 N HN 0.378 nan 8.380 nan 0.000 0.511 48 V N 3.836 123.732 119.914 -0.031 0.000 2.465 48 V HA 0.296 4.416 4.120 -0.001 0.000 0.279 48 V C 0.404 176.481 176.094 -0.028 0.000 1.045 48 V CA -0.580 61.700 62.300 -0.034 0.000 0.938 48 V CB 1.068 32.880 31.823 -0.019 0.000 0.986 48 V HN 0.602 nan 8.190 nan 0.000 0.467 49 K N 4.145 124.523 120.400 -0.037 0.000 2.521 49 K HA 0.558 4.878 4.320 -0.001 0.000 0.248 49 K C 0.041 176.635 176.600 -0.010 0.000 0.978 49 K CA -0.395 55.877 56.287 -0.025 0.000 0.947 49 K CB 1.138 33.616 32.500 -0.037 0.000 1.165 49 K HN 0.841 nan 8.250 nan 0.000 0.445 50 G N 3.250 112.052 108.800 0.004 0.000 2.395 50 G HA2 0.308 4.267 3.960 -0.001 0.000 0.283 50 G HA3 0.308 4.267 3.960 -0.001 0.000 0.283 50 G C -0.980 173.935 174.900 0.025 0.000 1.178 50 G CA -0.379 44.731 45.100 0.018 0.000 0.837 50 G HN 0.686 nan 8.290 nan 0.000 0.518 51 E N 0.634 120.857 120.200 0.038 0.000 2.278 51 E HA 0.162 4.511 4.350 -0.001 0.000 0.272 51 E C -1.191 175.436 176.600 0.045 0.000 0.890 51 E CA -0.778 55.647 56.400 0.041 0.000 0.770 51 E CB 2.441 32.172 29.700 0.053 0.000 1.212 51 E HN 0.419 nan 8.360 nan 0.000 0.415 52 Q N 2.714 122.535 119.800 0.036 0.000 2.389 52 Q HA 0.150 4.489 4.340 -0.001 0.000 0.244 52 Q C 0.099 176.119 176.000 0.034 0.000 1.056 52 Q CA 0.037 55.860 55.803 0.033 0.000 0.908 52 Q CB 0.934 29.687 28.738 0.024 0.000 1.273 52 Q HN 0.513 nan 8.270 nan 0.000 0.471 53 V N 3.834 123.774 119.914 0.042 0.000 2.307 53 V HA -0.059 4.060 4.120 -0.001 0.000 0.245 53 V C 0.825 176.936 176.094 0.027 0.000 1.045 53 V CA 1.591 63.916 62.300 0.042 0.000 1.024 53 V CB -0.327 31.529 31.823 0.056 0.000 0.651 53 V HN 0.722 nan 8.190 nan 0.000 0.449 54 V N -3.632 116.294 119.914 0.021 0.000 3.203 54 V HA 0.659 4.778 4.120 -0.001 0.000 0.305 54 V C -1.341 174.752 176.094 -0.001 0.000 1.361 54 V CA -1.016 61.287 62.300 0.005 0.000 1.066 54 V CB 2.232 34.051 31.823 -0.006 0.000 1.085 54 V HN 0.136 nan 8.190 nan 0.000 0.456 55 N N 1.242 119.936 118.700 -0.010 0.000 2.648 55 N HA 0.668 5.408 4.740 -0.001 0.000 0.261 55 N C -1.093 174.405 175.510 -0.021 0.000 1.138 55 N CA -0.197 52.846 53.050 -0.011 0.000 0.804 55 N CB 0.995 39.481 38.487 -0.001 0.000 1.237 55 N HN 1.031 nan 8.380 nan 0.000 0.532 56 I N -1.601 118.946 120.570 -0.038 0.000 3.095 56 I HA 0.789 4.959 4.170 -0.001 0.000 0.310 56 I C 0.328 176.414 176.117 -0.052 0.000 1.196 56 I CA -1.322 59.951 61.300 -0.045 0.000 0.985 56 I CB 1.901 39.864 38.000 -0.062 0.000 1.250 56 I HN 0.200 nan 8.210 nan 0.000 0.446 57 G N 0.768 109.548 108.800 -0.033 0.000 2.395 57 G HA2 0.363 4.323 3.960 -0.001 0.000 0.283 57 G HA3 0.363 4.323 3.960 -0.001 0.000 0.283 57 G C 0.771 175.642 174.900 -0.049 0.000 1.178 57 G CA -0.010 45.082 45.100 -0.013 0.000 0.837 57 G HN 0.926 nan 8.290 nan 0.000 0.518 58 S N 0.922 116.590 115.700 -0.053 0.000 2.584 58 S HA -0.163 4.307 4.470 -0.001 0.000 0.240 58 S C 1.878 176.492 174.600 0.023 0.000 0.975 58 S CA 1.169 59.336 58.200 -0.054 0.000 0.949 58 S CB -0.123 63.087 63.200 0.017 0.000 0.761 58 S HN 0.752 nan 8.310 nan 0.000 0.536 59 Q N 1.072 120.883 119.800 0.017 0.000 2.291 59 Q HA -0.070 4.269 4.340 -0.001 0.000 0.205 59 Q C 0.153 176.141 176.000 -0.021 0.000 0.970 59 Q CA 1.189 56.999 55.803 0.011 0.000 0.876 59 Q CB -0.527 28.211 28.738 0.000 0.000 0.935 59 Q HN 0.503 nan 8.270 nan 0.000 0.455 60 D N 0.420 120.796 120.400 -0.041 0.000 2.388 60 D HA 0.148 4.787 4.640 -0.001 0.000 0.221 60 D C -0.042 176.196 176.300 -0.104 0.000 1.133 60 D CA -0.233 53.726 54.000 -0.068 0.000 0.831 60 D CB 0.067 40.830 40.800 -0.062 0.000 0.962 60 D HN 0.171 nan 8.370 nan 0.000 0.502 61 M N 2.012 121.551 119.600 -0.102 0.000 2.252 61 M HA 0.072 4.551 4.480 -0.001 0.000 0.333 61 M C 0.019 176.125 176.300 -0.323 0.000 1.111 61 M CA 0.087 55.290 55.300 -0.162 0.000 1.140 61 M CB 0.253 32.844 32.600 -0.015 0.000 1.538 61 M HN 0.031 nan 8.290 nan 0.000 0.448 62 N N 0.657 119.068 118.700 -0.481 0.000 2.972 62 N HA 0.428 5.167 4.740 -0.001 0.000 0.262 62 N C -0.626 174.393 175.510 -0.817 0.000 1.478 62 N CA -0.787 51.931 53.050 -0.554 0.000 0.841 62 N CB 0.426 38.730 38.487 -0.305 0.000 1.512 62 N HN 0.468 nan 8.380 nan 0.000 0.548 63 D N -0.579 119.435 120.400 -0.642 0.000 2.218 63 D HA -0.093 4.547 4.640 -0.001 0.000 0.204 63 D C 0.576 176.716 176.300 -0.266 0.000 0.976 63 D CA 1.252 54.945 54.000 -0.512 0.000 0.853 63 D CB -0.381 40.264 40.800 -0.259 0.000 0.939 63 D HN 0.582 nan 8.370 nan 0.000 0.481 64 N N -0.568 118.007 118.700 -0.208 0.000 2.300 64 N HA -0.063 4.676 4.740 -0.001 0.000 0.179 64 N C 1.721 177.202 175.510 -0.049 0.000 1.016 64 N CA 0.258 53.252 53.050 -0.093 0.000 0.876 64 N CB 0.338 38.779 38.487 -0.076 0.000 0.979 64 N HN -0.041 nan 8.380 nan 0.000 0.432 65 V N -0.358 119.504 119.914 -0.087 0.000 2.667 65 V HA -0.128 3.991 4.120 -0.001 0.000 0.252 65 V C 1.485 177.672 176.094 0.154 0.000 1.065 65 V CA 1.010 63.320 62.300 0.016 0.000 1.083 65 V CB -0.478 31.343 31.823 -0.003 0.000 0.692 65 V HN 0.447 nan 8.190 nan 0.000 0.468 66 W N 0.177 121.367 121.300 -0.184 0.000 2.378 66 W HA 0.019 4.678 4.660 -0.001 0.000 0.313 66 W C 2.255 178.721 176.519 -0.087 0.000 1.197 66 W CA 0.513 57.660 57.345 -0.329 0.000 1.304 66 W CB -1.248 27.584 29.460 -1.046 0.000 1.148 66 W HN 0.187 nan 8.180 nan 0.000 0.494 67 L N -0.345 120.975 121.223 0.162 0.000 1.989 67 L HA -0.284 4.055 4.340 -0.001 0.000 0.211 67 L C 2.386 179.341 176.870 0.140 0.000 1.071 67 L CA 1.996 56.944 54.840 0.181 0.000 0.749 67 L CB -1.431 40.689 42.059 0.101 0.000 0.890 67 L HN -0.064 nan 8.230 nan 0.000 0.431 68 T N -0.028 114.585 114.554 0.098 0.000 2.652 68 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 68 T C 1.847 176.593 174.700 0.077 0.000 1.039 68 T CA 1.303 63.447 62.100 0.074 0.000 1.153 68 T CB -0.226 68.676 68.868 0.056 0.000 0.863 68 T HN 0.023 nan 8.240 nan 0.000 0.428 69 L N 1.073 122.358 121.223 0.103 0.000 2.046 69 L HA 0.022 4.362 4.340 -0.001 0.000 0.208 69 L C 2.799 179.687 176.870 0.031 0.000 1.077 69 L CA 1.669 56.552 54.840 0.072 0.000 0.747 69 L CB -1.653 40.473 42.059 0.112 0.000 0.896 69 L HN 0.261 nan 8.230 nan 0.000 0.432 70 A N -0.450 122.433 122.820 0.106 0.000 1.851 70 A HA -0.259 4.061 4.320 -0.001 0.000 0.216 70 A C 2.341 179.919 177.584 -0.010 0.000 1.195 70 A CA 2.007 54.075 52.037 0.053 0.000 0.622 70 A CB -0.456 18.642 19.000 0.163 0.000 0.831 70 A HN 0.403 nan 8.150 nan 0.000 0.444 71 K N -0.339 120.079 120.400 0.030 0.000 2.032 71 K HA -0.192 4.128 4.320 -0.001 0.000 0.209 71 K C 2.231 178.829 176.600 -0.003 0.000 1.048 71 K CA 1.748 58.043 56.287 0.013 0.000 0.927 71 K CB -0.214 32.307 32.500 0.035 0.000 0.712 71 K HN 0.522 nan 8.250 nan 0.000 0.441 72 K N 1.421 121.823 120.400 0.004 0.000 2.044 72 K HA -0.187 4.132 4.320 -0.001 0.000 0.210 72 K C 1.968 178.551 176.600 -0.028 0.000 1.049 72 K CA 1.600 57.894 56.287 0.012 0.000 0.927 72 K CB -0.170 32.350 32.500 0.033 0.000 0.713 72 K HN 0.045 nan 8.250 nan 0.000 0.443 73 I N 1.393 121.851 120.570 -0.187 0.000 2.252 73 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 73 I C 1.978 177.955 176.117 -0.234 0.000 1.102 73 I CA 0.990 61.978 61.300 -0.520 0.000 1.385 73 I CB -0.357 37.180 38.000 -0.772 0.000 1.064 73 I HN 0.252 nan 8.210 nan 0.000 0.414 74 N N 0.158 118.781 118.700 -0.129 0.000 2.188 74 N HA -0.122 4.618 4.740 -0.001 0.000 0.184 74 N C 1.882 177.397 175.510 0.008 0.000 1.018 74 N CA 1.698 54.716 53.050 -0.054 0.000 0.858 74 N CB -0.479 37.980 38.487 -0.048 0.000 0.989 74 N HN 0.312 nan 8.380 nan 0.000 0.426 75 T N 1.009 115.576 114.554 0.022 0.000 2.812 75 T HA -0.051 4.299 4.350 -0.001 0.000 0.264 75 T C 0.751 175.503 174.700 0.086 0.000 1.042 75 T CA 1.047 63.174 62.100 0.046 0.000 1.140 75 T CB -0.145 68.749 68.868 0.042 0.000 0.870 75 T HN 0.164 nan 8.240 nan 0.000 0.445 76 D N 0.322 120.811 120.400 0.149 0.000 2.340 76 D HA 0.088 4.728 4.640 -0.001 0.000 0.220 76 D C 1.873 178.356 176.300 0.305 0.000 1.039 76 D CA -0.052 54.080 54.000 0.220 0.000 0.866 76 D CB -0.659 40.322 40.800 0.301 0.000 0.913 76 D HN 0.314 nan 8.370 nan 0.000 0.523 77 c N 2.046 120.835 118.600 0.315 0.000 2.398 77 c HA -0.209 4.360 4.570 -0.001 0.000 0.276 77 c C 2.152 176.329 174.090 0.145 0.000 1.222 77 c CA 1.766 58.290 56.329 0.326 0.000 1.746 77 c CB -0.679 41.949 42.510 0.197 0.000 2.039 77 c HN 0.421 nan 8.230 nan 0.000 0.470 78 D N 0.057 120.509 120.400 0.086 0.000 2.312 78 D HA -0.104 4.535 4.640 -0.001 0.000 0.211 78 D C 1.688 177.994 176.300 0.010 0.000 0.964 78 D CA 0.985 55.007 54.000 0.037 0.000 0.877 78 D CB -0.744 40.073 40.800 0.028 0.000 0.924 78 D HN 0.568 nan 8.370 nan 0.000 0.515 79 K N -0.830 119.576 120.400 0.010 0.000 2.444 79 K HA 0.117 4.436 4.320 -0.001 0.000 0.193 79 K C 0.515 177.067 176.600 -0.079 0.000 1.024 79 K CA 0.256 56.531 56.287 -0.020 0.000 1.077 79 K CB 0.538 33.039 32.500 0.001 0.000 0.833 79 K HN 0.056 nan 8.250 nan 0.000 0.517 80 T N -0.600 113.875 114.554 -0.131 0.000 2.816 80 T HA 0.150 4.499 4.350 -0.001 0.000 0.299 80 T C -1.136 173.441 174.700 -0.205 0.000 1.230 80 T CA -0.733 61.227 62.100 -0.233 0.000 1.007 80 T CB 1.580 70.169 68.868 -0.465 0.000 1.289 80 T HN -0.151 nan 8.240 nan 0.000 0.508 81 D N 0.528 120.809 120.400 -0.199 0.000 2.340 81 D HA 0.432 5.071 4.640 -0.001 0.000 0.217 81 D C 0.651 176.874 176.300 -0.129 0.000 1.081 81 D CA 0.549 54.473 54.000 -0.126 0.000 0.842 81 D CB 0.633 41.380 40.800 -0.088 0.000 0.934 81 D HN 0.842 nan 8.370 nan 0.000 0.511 82 G N -0.482 108.165 108.800 -0.255 0.000 2.325 82 G HA2 0.376 4.335 3.960 -0.001 0.000 0.297 82 G HA3 0.376 4.335 3.960 -0.001 0.000 0.297 82 G C -1.782 172.923 174.900 -0.324 0.000 1.448 82 G CA -1.011 44.006 45.100 -0.139 0.000 0.838 82 G HN -0.042 nan 8.290 nan 0.000 0.579 83 F N -0.900 119.034 119.950 -0.027 0.000 2.588 83 F HA 0.795 5.321 4.527 -0.001 0.000 0.314 83 F C 0.062 175.844 175.800 -0.030 0.000 1.069 83 F CA -1.001 56.985 58.000 -0.023 0.000 0.931 83 F CB 2.842 41.832 39.000 -0.017 0.000 1.260 83 F HN 0.343 nan 8.300 nan 0.000 0.465 84 V N 4.037 124.056 119.914 0.175 0.000 2.612 84 V HA 0.416 4.536 4.120 -0.001 0.000 0.301 84 V C -0.882 175.268 176.094 0.094 0.000 1.059 84 V CA -0.650 61.699 62.300 0.081 0.000 0.886 84 V CB 1.919 33.757 31.823 0.025 0.000 1.007 84 V HN 0.444 nan 8.190 nan 0.000 0.426 85 I N 4.114 124.725 120.570 0.069 0.000 2.330 85 I HA 0.360 4.530 4.170 -0.001 0.000 0.289 85 I C 0.607 176.771 176.117 0.078 0.000 1.001 85 I CA -0.204 61.145 61.300 0.081 0.000 1.193 85 I CB 1.689 39.728 38.000 0.065 0.000 1.345 85 I HN 0.692 nan 8.210 nan 0.000 0.461 86 T N 3.254 117.861 114.554 0.088 0.000 2.728 86 T HA 0.397 4.747 4.350 -0.001 0.000 0.296 86 T C -0.284 174.498 174.700 0.137 0.000 0.940 86 T CA -0.385 61.764 62.100 0.082 0.000 1.013 86 T CB 1.128 70.029 68.868 0.055 0.000 0.912 86 T HN 0.592 nan 8.240 nan 0.000 0.484 87 H N 1.528 120.607 119.070 0.015 0.000 2.895 87 H HA 0.522 5.078 4.556 -0.001 0.000 0.373 87 H C 0.463 175.819 175.328 0.047 0.000 1.174 87 H CA -0.433 55.636 56.048 0.036 0.000 1.144 87 H CB 1.911 31.693 29.762 0.033 0.000 1.793 87 H HN 0.955 nan 8.280 nan 0.000 0.551 88 G N 0.691 109.513 108.800 0.037 0.000 2.614 88 G HA2 0.228 4.188 3.960 -0.001 0.000 0.239 88 G HA3 0.228 4.188 3.960 -0.001 0.000 0.239 88 G C 1.260 176.357 174.900 0.328 0.000 1.240 88 G CA 0.189 45.376 45.100 0.144 0.000 0.842 88 G HN 0.501 nan 8.290 nan 0.000 0.584 89 V N -1.273 118.819 119.914 0.297 0.000 2.951 89 V HA -0.003 4.117 4.120 -0.001 0.000 0.255 89 V C 1.890 178.255 176.094 0.452 0.000 1.088 89 V CA 1.721 64.292 62.300 0.452 0.000 1.109 89 V CB -0.462 31.653 31.823 0.486 0.000 0.724 89 V HN 0.457 nan 8.190 nan 0.000 0.471 90 D N 2.537 123.109 120.400 0.288 0.000 2.116 90 D HA -0.140 4.499 4.640 -0.001 0.000 0.193 90 D C 2.029 178.474 176.300 0.242 0.000 0.998 90 D CA 2.651 56.777 54.000 0.210 0.000 0.836 90 D CB -0.391 40.495 40.800 0.142 0.000 0.951 90 D HN 0.755 nan 8.370 nan 0.000 0.449 91 T N -2.929 111.814 114.554 0.314 0.000 3.200 91 T HA 0.240 4.590 4.350 -0.001 0.000 0.284 91 T C 1.383 176.292 174.700 0.348 0.000 1.009 91 T CA -0.255 62.044 62.100 0.331 0.000 0.907 91 T CB -0.145 68.913 68.868 0.317 0.000 1.120 91 T HN -0.025 nan 8.240 nan 0.000 0.534 92 M N 2.419 122.209 119.600 0.316 0.000 2.144 92 M HA -0.180 4.299 4.480 -0.001 0.000 0.260 92 M C 2.262 178.534 176.300 -0.047 0.000 1.067 92 M CA 2.376 57.647 55.300 -0.048 0.000 1.095 92 M CB -0.236 32.325 32.600 -0.066 0.000 1.365 92 M HN 0.534 nan 8.290 nan 0.000 0.406 93 E N -0.509 119.805 120.200 0.189 0.000 2.268 93 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 93 E C 1.368 178.053 176.600 0.140 0.000 0.995 93 E CA 1.530 58.037 56.400 0.179 0.000 0.836 93 E CB -0.400 29.463 29.700 0.271 0.000 0.763 93 E HN 0.715 nan 8.360 nan 0.000 0.491 94 E N 0.658 120.966 120.200 0.181 0.000 2.102 94 E HA -0.031 4.318 4.350 -0.001 0.000 0.190 94 E C 2.016 178.611 176.600 -0.008 0.000 0.971 94 E CA 1.260 57.792 56.400 0.221 0.000 0.821 94 E CB 0.062 30.027 29.700 0.442 0.000 0.777 94 E HN 0.200 nan 8.360 nan 0.000 0.460 95 T N 1.365 115.926 114.554 0.012 0.000 2.746 95 T HA -0.148 4.201 4.350 -0.001 0.000 0.267 95 T C 2.055 176.579 174.700 -0.293 0.000 1.039 95 T CA 1.264 63.208 62.100 -0.260 0.000 1.142 95 T CB -0.200 68.600 68.868 -0.114 0.000 0.866 95 T HN 0.218 nan 8.240 nan 0.000 0.444 96 A N 0.339 123.050 122.820 -0.182 0.000 1.969 96 A HA -0.060 4.260 4.320 -0.001 0.000 0.218 96 A C 2.102 179.648 177.584 -0.063 0.000 1.169 96 A CA 1.171 53.130 52.037 -0.129 0.000 0.635 96 A CB -0.807 18.134 19.000 -0.099 0.000 0.810 96 A HN 0.533 nan 8.150 nan 0.000 0.445 97 Y N -0.982 119.214 120.300 -0.173 0.000 2.263 97 Y HA -0.079 4.471 4.550 -0.001 0.000 0.292 97 Y C 1.873 177.632 175.900 -0.235 0.000 1.130 97 Y CA 0.877 58.884 58.100 -0.155 0.000 1.179 97 Y CB -0.696 37.707 38.460 -0.094 0.000 0.998 97 Y HN 0.358 nan 8.280 nan 0.000 0.532 98 F N 0.020 119.591 119.950 -0.633 0.000 2.113 98 F HA -0.198 4.328 4.527 -0.001 0.000 0.297 98 F C 1.940 177.409 175.800 -0.552 0.000 1.103 98 F CA 1.712 59.229 58.000 -0.805 0.000 1.248 98 F CB -0.485 37.691 39.000 -1.373 0.000 0.999 98 F HN -0.019 nan 8.300 nan 0.000 0.475 99 L N -0.110 120.914 121.223 -0.333 0.000 2.046 99 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 99 L C 2.163 178.847 176.870 -0.309 0.000 1.077 99 L CA 1.553 56.218 54.840 -0.290 0.000 0.747 99 L CB -0.963 40.996 42.059 -0.167 0.000 0.896 99 L HN 0.115 nan 8.230 nan 0.000 0.432 100 D N 0.430 120.675 120.400 -0.258 0.000 2.203 100 D HA -0.192 4.448 4.640 -0.001 0.000 0.199 100 D C 2.048 178.248 176.300 -0.167 0.000 0.997 100 D CA 1.453 55.351 54.000 -0.171 0.000 0.863 100 D CB 0.096 40.858 40.800 -0.063 0.000 0.928 100 D HN 0.285 nan 8.370 nan 0.000 0.458 101 L N -1.205 119.813 121.223 -0.342 0.000 2.425 101 L HA 0.118 4.457 4.340 -0.001 0.000 0.215 101 L C 2.229 178.946 176.870 -0.257 0.000 1.065 101 L CA 1.024 55.704 54.840 -0.267 0.000 0.842 101 L CB -0.057 41.716 42.059 -0.477 0.000 1.033 101 L HN 0.023 nan 8.230 nan 0.000 0.474 102 T N -3.604 110.659 114.554 -0.484 0.000 3.060 102 T HA 0.194 4.544 4.350 -0.001 0.000 0.249 102 T C 0.602 175.148 174.700 -0.257 0.000 1.079 102 T CA -0.083 61.765 62.100 -0.420 0.000 1.013 102 T CB 0.042 68.458 68.868 -0.752 0.000 0.975 102 T HN -0.084 nan 8.240 nan 0.000 0.518 103 V N 2.622 122.399 119.914 -0.229 0.000 2.509 103 V HA 0.371 4.491 4.120 -0.001 0.000 0.284 103 V C 0.588 176.615 176.094 -0.111 0.000 1.047 103 V CA -0.607 61.593 62.300 -0.167 0.000 0.952 103 V CB 1.518 33.230 31.823 -0.185 0.000 0.988 103 V HN 0.257 nan 8.190 nan 0.000 0.469 104 K N 2.133 122.481 120.400 -0.087 0.000 2.399 104 K HA 0.216 4.535 4.320 -0.001 0.000 0.204 104 K C 0.024 176.606 176.600 -0.031 0.000 1.023 104 K CA 0.070 56.325 56.287 -0.053 0.000 1.127 104 K CB 0.461 32.932 32.500 -0.049 0.000 0.856 104 K HN 0.605 nan 8.250 nan 0.000 0.514 105 c N 2.202 120.780 118.600 -0.038 0.000 2.307 105 c HA 0.340 4.909 4.570 -0.001 0.000 0.340 105 c C 0.571 174.666 174.090 0.007 0.000 1.275 105 c CA -0.486 55.844 56.329 0.002 0.000 1.811 105 c CB -0.121 42.397 42.510 0.015 0.000 2.372 105 c HN 0.349 nan 8.230 nan 0.000 0.531 106 D N 3.333 123.748 120.400 0.025 0.000 2.424 106 D HA 0.106 4.746 4.640 -0.001 0.000 0.220 106 D C 0.280 176.594 176.300 0.023 0.000 1.150 106 D CA 0.218 54.231 54.000 0.021 0.000 0.831 106 D CB 0.357 41.174 40.800 0.027 0.000 0.981 106 D HN 0.610 nan 8.370 nan 0.000 0.500 107 K N 1.458 121.891 120.400 0.054 0.000 2.154 107 K HA 0.263 4.582 4.320 -0.001 0.000 0.264 107 K C -2.539 174.104 176.600 0.072 0.000 1.008 107 K CA -1.659 54.667 56.287 0.065 0.000 0.937 107 K CB 0.552 33.117 32.500 0.108 0.000 1.002 107 K HN -0.215 nan 8.250 nan 0.000 0.469 108 P HA -0.072 nan 4.420 nan 0.000 0.260 108 P C -1.105 176.254 177.300 0.097 0.000 1.185 108 P CA 0.193 63.317 63.100 0.041 0.000 0.763 108 P CB 0.368 32.084 31.700 0.028 0.000 0.776 109 V N 5.875 125.820 119.914 0.052 0.000 2.350 109 V HA 0.284 4.404 4.120 -0.001 0.000 0.285 109 V C 0.068 176.164 176.094 0.004 0.000 1.014 109 V CA -0.508 61.827 62.300 0.058 0.000 0.831 109 V CB 1.982 33.780 31.823 -0.042 0.000 1.000 109 V HN 0.181 nan 8.190 nan 0.000 0.433 110 V N 6.061 125.989 119.914 0.023 0.000 2.487 110 V HA 0.505 4.625 4.120 -0.001 0.000 0.298 110 V C 0.027 176.102 176.094 -0.031 0.000 1.028 110 V CA -0.491 61.798 62.300 -0.018 0.000 0.860 110 V CB 1.869 33.682 31.823 -0.017 0.000 0.991 110 V HN 0.785 nan 8.190 nan 0.000 0.427 111 M N 4.567 124.123 119.600 -0.074 0.000 2.367 111 M HA 0.718 5.197 4.480 -0.001 0.000 0.339 111 M C -0.739 175.493 176.300 -0.113 0.000 1.177 111 M CA -0.624 54.621 55.300 -0.092 0.000 1.068 111 M CB 2.006 34.511 32.600 -0.158 0.000 1.602 111 M HN 0.484 nan 8.290 nan 0.000 0.457 112 V N 1.252 121.119 119.914 -0.078 0.000 3.087 112 V HA 0.976 5.096 4.120 -0.001 0.000 0.306 112 V C -0.793 175.277 176.094 -0.039 0.000 1.187 112 V CA -0.117 62.133 62.300 -0.083 0.000 0.999 112 V CB 2.384 34.178 31.823 -0.048 0.000 1.049 112 V HN 1.002 nan 8.190 nan 0.000 0.431 113 G N 2.617 111.391 108.800 -0.043 0.000 2.870 113 G HA2 0.981 4.941 3.960 -0.001 0.000 0.299 113 G HA3 0.981 4.941 3.960 -0.001 0.000 0.299 113 G C -1.170 173.754 174.900 0.041 0.000 1.324 113 G CA -0.238 44.876 45.100 0.023 0.000 0.808 113 G HN 1.743 nan 8.290 nan 0.000 0.535 114 A N -0.802 122.057 122.820 0.065 0.000 2.488 114 A HA 0.579 4.898 4.320 -0.001 0.000 0.295 114 A C 0.380 177.992 177.584 0.047 0.000 1.045 114 A CA -0.435 51.630 52.037 0.048 0.000 0.703 114 A CB 1.576 20.579 19.000 0.004 0.000 1.271 114 A HN 0.461 nan 8.150 nan 0.000 0.400 115 M N 0.678 120.316 119.600 0.064 0.000 2.388 115 M HA 0.100 4.579 4.480 -0.001 0.000 0.265 115 M C 0.740 177.021 176.300 -0.032 0.000 1.088 115 M CA 1.234 56.569 55.300 0.059 0.000 1.134 115 M CB -0.724 31.928 32.600 0.087 0.000 1.384 115 M HN 0.682 nan 8.290 nan 0.000 0.447 116 R N 1.114 121.574 120.500 -0.066 0.000 2.393 116 R HA 0.370 4.710 4.340 -0.001 0.000 0.310 116 R C -2.259 173.905 176.300 -0.227 0.000 0.968 116 R CA -1.681 54.342 56.100 -0.127 0.000 0.867 116 R CB 0.979 31.252 30.300 -0.045 0.000 1.124 116 R HN 0.015 nan 8.270 nan 0.000 0.450 117 P HA -0.019 nan 4.420 nan 0.000 0.273 117 P C 0.177 177.391 177.300 -0.143 0.000 1.250 117 P CA -0.191 62.696 63.100 -0.354 0.000 0.793 117 P CB 0.770 32.205 31.700 -0.442 0.000 1.011 118 S N -0.268 115.380 115.700 -0.087 0.000 2.420 118 S HA -0.203 4.266 4.470 -0.001 0.000 0.237 118 S C 1.846 176.432 174.600 -0.023 0.000 1.023 118 S CA 2.071 60.249 58.200 -0.036 0.000 0.991 118 S CB -1.985 61.206 63.200 -0.015 0.000 0.792 118 S HN 0.759 nan 8.310 nan 0.000 0.488 119 T N 1.111 115.651 114.554 -0.023 0.000 2.857 119 T HA 0.014 4.363 4.350 -0.001 0.000 0.266 119 T C 1.111 175.807 174.700 -0.006 0.000 1.048 119 T CA 0.601 62.697 62.100 -0.006 0.000 1.139 119 T CB -1.038 67.836 68.868 0.010 0.000 0.874 119 T HN 0.561 nan 8.240 nan 0.000 0.455 120 S N 1.577 117.267 115.700 -0.017 0.000 2.559 120 S HA 0.203 4.672 4.470 -0.001 0.000 0.282 120 S C 0.162 174.759 174.600 -0.005 0.000 1.336 120 S CA -0.770 57.425 58.200 -0.009 0.000 1.037 120 S CB -0.099 63.090 63.200 -0.018 0.000 0.853 120 S HN 0.602 nan 8.310 nan 0.000 0.523 121 M N 1.993 121.593 119.600 0.001 0.000 2.238 121 M HA 0.130 4.609 4.480 -0.001 0.000 0.347 121 M C 0.377 176.677 176.300 -0.000 0.000 1.173 121 M CA 0.515 55.815 55.300 -0.000 0.000 1.147 121 M CB -0.028 32.573 32.600 0.002 0.000 1.547 121 M HN 1.008 nan 8.290 nan 0.000 0.455 122 S N 2.012 117.710 115.700 -0.003 0.000 3.533 122 S HA -0.184 4.285 4.470 -0.001 0.000 0.347 122 S C 0.138 174.743 174.600 0.007 0.000 1.101 122 S CA 0.525 58.725 58.200 -0.001 0.000 1.009 122 S CB -1.904 61.297 63.200 0.003 0.000 0.916 122 S HN 1.033 nan 8.310 nan 0.000 0.496 123 A N 1.575 124.397 122.820 0.003 0.000 2.565 123 A HA 0.239 4.559 4.320 -0.001 0.000 0.237 123 A C 1.229 178.829 177.584 0.027 0.000 1.053 123 A CA 0.593 52.632 52.037 0.003 0.000 0.755 123 A CB 0.215 19.210 19.000 -0.007 0.000 0.980 123 A HN 0.585 nan 8.150 nan 0.000 0.506 124 D N 2.481 122.903 120.400 0.037 0.000 2.350 124 D HA 0.014 4.653 4.640 -0.001 0.000 0.213 124 D C 1.385 177.738 176.300 0.089 0.000 1.031 124 D CA 0.844 54.890 54.000 0.077 0.000 0.861 124 D CB -0.591 40.258 40.800 0.081 0.000 0.926 124 D HN 0.544 nan 8.370 nan 0.000 0.520 125 G N 1.954 110.788 108.800 0.056 0.000 2.459 125 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.217 125 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.217 125 G C -0.612 174.341 174.900 0.089 0.000 1.183 125 G CA 0.641 45.774 45.100 0.055 0.000 0.776 125 G HN 0.308 nan 8.290 nan 0.000 0.552 126 P HA -0.200 nan 4.420 nan 0.000 0.209 126 P C 1.621 179.066 177.300 0.241 0.000 1.167 126 P CA 1.054 64.233 63.100 0.132 0.000 0.941 126 P CB -0.205 31.550 31.700 0.092 0.000 0.787 127 F N -0.285 119.693 119.950 0.047 0.000 2.333 127 F HA -0.131 4.396 4.527 -0.001 0.000 0.300 127 F C 1.749 177.616 175.800 0.111 0.000 1.083 127 F CA 1.185 59.232 58.000 0.078 0.000 1.395 127 F CB -1.020 38.002 39.000 0.036 0.000 1.056 127 F HN -0.125 nan 8.300 nan 0.000 0.529 128 N N 0.065 118.844 118.700 0.130 0.000 2.188 128 N HA -0.135 4.605 4.740 -0.001 0.000 0.184 128 N C 1.911 177.411 175.510 -0.017 0.000 1.018 128 N CA 0.949 54.000 53.050 0.001 0.000 0.858 128 N CB -0.619 37.887 38.487 0.032 0.000 0.989 128 N HN 0.260 nan 8.380 nan 0.000 0.426 129 L N -0.053 121.200 121.223 0.050 0.000 2.005 129 L HA -0.081 4.259 4.340 -0.001 0.000 0.207 129 L C 1.991 178.879 176.870 0.030 0.000 1.072 129 L CA 1.493 56.356 54.840 0.038 0.000 0.744 129 L CB -1.249 40.850 42.059 0.066 0.000 0.895 129 L HN 0.160 nan 8.230 nan 0.000 0.433 130 Y N 0.733 121.027 120.300 -0.010 0.000 2.069 130 Y HA -0.356 4.194 4.550 -0.001 0.000 0.278 130 Y C 2.492 178.312 175.900 -0.134 0.000 1.175 130 Y CA 2.523 60.613 58.100 -0.018 0.000 1.134 130 Y CB -0.500 38.032 38.460 0.121 0.000 0.965 130 Y HN 0.417 nan 8.280 nan 0.000 0.498 131 N N -0.645 117.928 118.700 -0.212 0.000 2.188 131 N HA -0.169 4.570 4.740 -0.001 0.000 0.184 131 N C 1.920 177.297 175.510 -0.222 0.000 1.018 131 N CA 0.650 53.515 53.050 -0.308 0.000 0.858 131 N CB -0.276 37.959 38.487 -0.421 0.000 0.989 131 N HN 0.465 nan 8.380 nan 0.000 0.426 132 A N 0.731 123.454 122.820 -0.162 0.000 1.902 132 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 132 A C 2.359 179.870 177.584 -0.122 0.000 1.181 132 A CA 1.051 53.018 52.037 -0.116 0.000 0.623 132 A CB -0.600 18.354 19.000 -0.077 0.000 0.818 132 A HN 0.092 nan 8.150 nan 0.000 0.443 133 V N -0.461 119.356 119.914 -0.162 0.000 2.427 133 V HA -0.193 3.926 4.120 -0.001 0.000 0.248 133 V C 2.554 178.519 176.094 -0.216 0.000 1.051 133 V CA 1.773 63.968 62.300 -0.175 0.000 1.048 133 V CB -0.567 31.138 31.823 -0.196 0.000 0.666 133 V HN 0.363 nan 8.190 nan 0.000 0.456 134 V N 0.059 119.786 119.914 -0.312 0.000 2.392 134 V HA -0.288 3.831 4.120 -0.001 0.000 0.249 134 V C 2.522 178.531 176.094 -0.141 0.000 1.059 134 V CA 2.674 64.814 62.300 -0.267 0.000 1.051 134 V CB -0.915 30.734 31.823 -0.290 0.000 0.658 134 V HN 0.628 nan 8.190 nan 0.000 0.455 135 T N 0.193 114.675 114.554 -0.120 0.000 2.770 135 T HA -0.058 4.291 4.350 -0.001 0.000 0.263 135 T C 2.040 176.730 174.700 -0.018 0.000 1.039 135 T CA 1.406 63.475 62.100 -0.053 0.000 1.142 135 T CB -0.402 68.433 68.868 -0.054 0.000 0.868 135 T HN 0.553 nan 8.240 nan 0.000 0.435 136 A N 1.161 123.959 122.820 -0.037 0.000 2.070 136 A HA 0.248 4.567 4.320 -0.001 0.000 0.220 136 A C 2.281 179.847 177.584 -0.030 0.000 1.159 136 A CA 1.543 53.569 52.037 -0.019 0.000 0.656 136 A CB -0.629 18.359 19.000 -0.020 0.000 0.800 136 A HN 0.495 nan 8.150 nan 0.000 0.453 137 A N -1.016 121.774 122.820 -0.050 0.000 2.308 137 A HA 0.227 4.546 4.320 -0.001 0.000 0.217 137 A C 0.497 178.066 177.584 -0.025 0.000 1.216 137 A CA 0.327 52.334 52.037 -0.050 0.000 0.864 137 A CB -0.071 18.883 19.000 -0.076 0.000 0.902 137 A HN 0.331 nan 8.150 nan 0.000 0.499 138 D N 0.142 120.541 120.400 -0.001 0.000 2.359 138 D HA 0.225 4.865 4.640 -0.001 0.000 0.230 138 D C 0.750 177.075 176.300 0.042 0.000 1.118 138 D CA -0.341 53.678 54.000 0.033 0.000 0.844 138 D CB 0.892 41.735 40.800 0.072 0.000 1.059 138 D HN -0.159 nan 8.370 nan 0.000 0.493 139 K N 2.748 123.163 120.400 0.025 0.000 2.281 139 K HA -0.099 4.221 4.320 -0.001 0.000 0.203 139 K C 1.508 178.111 176.600 0.005 0.000 1.046 139 K CA 0.756 57.050 56.287 0.011 0.000 0.938 139 K CB -0.338 32.164 32.500 0.004 0.000 0.737 139 K HN 0.541 nan 8.250 nan 0.000 0.458 140 A N 0.632 123.472 122.820 0.034 0.000 2.125 140 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 140 A C 2.015 179.495 177.584 -0.173 0.000 1.156 140 A CA 1.571 53.596 52.037 -0.020 0.000 0.671 140 A CB -0.265 18.805 19.000 0.117 0.000 0.794 140 A HN 0.232 nan 8.150 nan 0.000 0.459 141 S N -0.178 115.500 115.700 -0.037 0.000 2.562 141 S HA 0.395 4.865 4.470 -0.001 0.000 0.221 141 S C 1.020 175.563 174.600 -0.094 0.000 0.975 141 S CA 0.243 58.402 58.200 -0.068 0.000 0.918 141 S CB -0.279 62.978 63.200 0.095 0.000 0.772 141 S HN 0.740 nan 8.310 nan 0.000 0.531 142 A N 2.155 124.932 122.820 -0.072 0.000 2.386 142 A HA 0.453 4.772 4.320 -0.001 0.000 0.248 142 A C 0.852 178.396 177.584 -0.067 0.000 1.082 142 A CA -0.438 51.571 52.037 -0.048 0.000 0.789 142 A CB -0.032 18.953 19.000 -0.025 0.000 1.025 142 A HN 0.378 nan 8.150 nan 0.000 0.490 143 N N -0.304 118.377 118.700 -0.032 0.000 2.863 143 N HA -0.171 4.569 4.740 -0.001 0.000 0.245 143 N C 0.542 176.056 175.510 0.006 0.000 1.001 143 N CA 1.625 54.686 53.050 0.018 0.000 0.901 143 N CB -0.677 37.814 38.487 0.006 0.000 1.124 143 N HN 0.820 nan 8.380 nan 0.000 0.582 144 R N 1.100 121.516 120.500 -0.140 0.000 2.334 144 R HA 0.326 4.665 4.340 -0.001 0.000 0.216 144 R C 1.311 177.305 176.300 -0.510 0.000 0.905 144 R CA 0.600 56.565 56.100 -0.226 0.000 1.064 144 R CB 0.545 30.712 30.300 -0.221 0.000 1.046 144 R HN 0.331 nan 8.270 nan 0.000 0.508 145 G N 0.810 109.214 108.800 -0.661 0.000 2.760 145 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.246 145 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.246 145 G C -0.318 174.399 174.900 -0.304 0.000 1.359 145 G CA -0.755 43.915 45.100 -0.717 0.000 0.861 145 G HN 0.004 nan 8.290 nan 0.000 0.541 146 V N 0.815 120.600 119.914 -0.215 0.000 2.585 146 V HA 0.382 4.501 4.120 -0.001 0.000 0.296 146 V C 0.751 176.774 176.094 -0.117 0.000 1.035 146 V CA -0.012 62.203 62.300 -0.142 0.000 1.084 146 V CB 0.885 32.629 31.823 -0.132 0.000 0.953 146 V HN 0.677 nan 8.190 nan 0.000 0.483 147 L N 5.345 126.512 121.223 -0.093 0.000 2.322 147 L HA 0.644 4.983 4.340 -0.001 0.000 0.269 147 L C -0.103 176.712 176.870 -0.092 0.000 1.012 147 L CA -0.448 54.347 54.840 -0.074 0.000 0.815 147 L CB 1.944 43.977 42.059 -0.044 0.000 1.295 147 L HN 0.374 nan 8.230 nan 0.000 0.438 148 V N 2.310 122.163 119.914 -0.101 0.000 2.444 148 V HA 0.496 4.616 4.120 -0.001 0.000 0.294 148 V C -0.646 175.366 176.094 -0.136 0.000 1.022 148 V CA -0.671 61.530 62.300 -0.165 0.000 0.850 148 V CB 2.174 33.859 31.823 -0.231 0.000 0.992 148 V HN 0.417 nan 8.190 nan 0.000 0.426 149 V N 6.919 126.751 119.914 -0.137 0.000 2.357 149 V HA 0.629 4.748 4.120 -0.001 0.000 0.284 149 V C -0.137 175.893 176.094 -0.107 0.000 1.018 149 V CA -0.270 61.966 62.300 -0.107 0.000 0.841 149 V CB 1.445 33.209 31.823 -0.099 0.000 0.991 149 V HN 0.725 nan 8.190 nan 0.000 0.437 150 M N 3.659 123.223 119.600 -0.060 0.000 2.421 150 M HA 0.437 4.917 4.480 -0.001 0.000 0.287 150 M C 0.045 176.376 176.300 0.053 0.000 1.183 150 M CA -0.742 54.557 55.300 -0.001 0.000 0.916 150 M CB 1.400 34.024 32.600 0.040 0.000 1.701 150 M HN 0.686 nan 8.290 nan 0.000 0.470 151 N N 2.463 121.206 118.700 0.071 0.000 2.688 151 N HA -0.188 4.551 4.740 -0.001 0.000 0.258 151 N C -0.808 174.765 175.510 0.104 0.000 1.016 151 N CA 1.468 54.580 53.050 0.104 0.000 0.747 151 N CB -0.888 37.678 38.487 0.131 0.000 0.895 151 N HN 0.772 nan 8.380 nan 0.000 0.543 152 D N -1.872 118.552 120.400 0.041 0.000 2.911 152 D HA -0.180 4.460 4.640 -0.001 0.000 0.227 152 D C -0.603 175.756 176.300 0.099 0.000 1.164 152 D CA 1.816 55.844 54.000 0.047 0.000 0.782 152 D CB -1.547 39.337 40.800 0.139 0.000 1.094 152 D HN 0.571 nan 8.370 nan 0.000 0.425 153 T N -0.823 113.755 114.554 0.039 0.000 2.916 153 T HA 0.578 4.927 4.350 -0.001 0.000 0.298 153 T C -0.060 174.582 174.700 -0.096 0.000 1.031 153 T CA -0.680 61.405 62.100 -0.026 0.000 0.993 153 T CB 2.613 71.493 68.868 0.020 0.000 1.045 153 T HN -0.139 nan 8.240 nan 0.000 0.454 154 V N 4.244 124.058 119.914 -0.168 0.000 2.370 154 V HA 0.572 4.692 4.120 -0.001 0.000 0.279 154 V C -0.428 175.614 176.094 -0.087 0.000 1.029 154 V CA -0.709 61.525 62.300 -0.109 0.000 0.870 154 V CB 0.700 32.466 31.823 -0.095 0.000 0.984 154 V HN 0.670 nan 8.190 nan 0.000 0.451 155 L N 4.450 125.644 121.223 -0.049 0.000 2.354 155 L HA 0.578 4.918 4.340 -0.001 0.000 0.269 155 L C -0.062 176.797 176.870 -0.018 0.000 1.005 155 L CA -0.799 54.025 54.840 -0.027 0.000 0.819 155 L CB 2.110 44.169 42.059 -0.001 0.000 1.311 155 L HN 0.719 nan 8.230 nan 0.000 0.423 156 D N 1.390 121.786 120.400 -0.006 0.000 2.350 156 D HA 0.019 4.659 4.640 -0.001 0.000 0.249 156 D C 0.998 177.293 176.300 -0.008 0.000 1.119 156 D CA -0.300 53.688 54.000 -0.020 0.000 0.886 156 D CB 2.089 42.883 40.800 -0.010 0.000 1.195 156 D HN 0.688 nan 8.370 nan 0.000 0.437 157 G N 2.030 110.819 108.800 -0.018 0.000 2.535 157 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 157 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 157 G C 1.469 176.408 174.900 0.065 0.000 1.122 157 G CA 0.188 45.296 45.100 0.014 0.000 0.769 157 G HN 0.576 nan 8.290 nan 0.000 0.549 158 R N -0.216 120.310 120.500 0.043 0.000 2.052 158 R HA 0.001 4.340 4.340 -0.001 0.000 0.224 158 R C 1.915 178.109 176.300 -0.177 0.000 1.149 158 R CA 1.347 57.379 56.100 -0.113 0.000 0.962 158 R CB -0.188 30.104 30.300 -0.012 0.000 0.856 158 R HN 0.227 nan 8.270 nan 0.000 0.433 159 D N 0.079 120.457 120.400 -0.037 0.000 2.289 159 D HA -0.045 4.595 4.640 -0.001 0.000 0.207 159 D C 0.086 176.408 176.300 0.037 0.000 0.966 159 D CA 0.109 54.121 54.000 0.019 0.000 0.868 159 D CB 0.251 41.117 40.800 0.111 0.000 0.943 159 D HN -0.065 nan 8.370 nan 0.000 0.514 160 V N 0.263 120.207 119.914 0.050 0.000 2.599 160 V HA 0.257 4.377 4.120 -0.001 0.000 0.300 160 V C 0.173 176.361 176.094 0.156 0.000 1.034 160 V CA 0.839 63.207 62.300 0.113 0.000 1.115 160 V CB 0.937 32.830 31.823 0.116 0.000 0.934 160 V HN 0.179 nan 8.190 nan 0.000 0.485 161 T N 5.785 120.444 114.554 0.176 0.000 2.868 161 T HA 0.332 4.681 4.350 -0.001 0.000 0.306 161 T C -0.856 173.790 174.700 -0.091 0.000 1.224 161 T CA -0.776 61.389 62.100 0.109 0.000 1.012 161 T CB 1.467 70.357 68.868 0.037 0.000 1.221 161 T HN 0.822 nan 8.240 nan 0.000 0.499 162 K N 2.014 122.239 120.400 -0.292 0.000 2.316 162 K HA 0.361 4.680 4.320 -0.001 0.000 0.289 162 K C 0.631 177.060 176.600 -0.285 0.000 1.070 162 K CA -0.085 55.814 56.287 -0.648 0.000 0.928 162 K CB 0.621 32.761 32.500 -0.600 0.000 1.039 162 K HN 0.580 nan 8.250 nan 0.000 0.480 163 T N 2.627 117.032 114.554 -0.248 0.000 3.031 163 T HA 0.018 4.367 4.350 -0.001 0.000 0.254 163 T C 0.110 174.755 174.700 -0.092 0.000 1.060 163 T CA 0.387 62.415 62.100 -0.120 0.000 1.135 163 T CB 0.053 68.873 68.868 -0.080 0.000 0.896 163 T HN 0.571 nan 8.240 nan 0.000 0.472 164 N N 0.399 119.032 118.700 -0.112 0.000 2.225 164 N HA 0.110 4.850 4.740 -0.001 0.000 0.298 164 N C 0.919 176.387 175.510 -0.070 0.000 1.076 164 N CA 0.076 53.086 53.050 -0.067 0.000 0.792 164 N CB 2.217 40.680 38.487 -0.040 0.000 1.498 164 N HN 0.096 nan 8.380 nan 0.000 0.474 165 T N -1.234 113.297 114.554 -0.039 0.000 2.929 165 T HA -0.113 4.237 4.350 -0.001 0.000 0.271 165 T C 1.410 176.113 174.700 0.006 0.000 1.085 165 T CA 2.032 64.120 62.100 -0.020 0.000 1.125 165 T CB -0.261 68.601 68.868 -0.010 0.000 0.874 165 T HN 0.678 nan 8.240 nan 0.000 0.494 166 T N -3.054 111.505 114.554 0.008 0.000 3.010 166 T HA 0.190 4.540 4.350 -0.001 0.000 0.253 166 T C 0.319 175.039 174.700 0.032 0.000 0.939 166 T CA -0.313 61.807 62.100 0.032 0.000 0.910 166 T CB -0.224 68.665 68.868 0.035 0.000 1.226 166 T HN 0.196 nan 8.240 nan 0.000 0.508 167 D N 2.896 123.307 120.400 0.018 0.000 2.493 167 D HA 0.047 4.686 4.640 -0.001 0.000 0.240 167 D C 1.825 178.152 176.300 0.045 0.000 1.142 167 D CA 0.367 54.383 54.000 0.027 0.000 0.872 167 D CB 1.786 42.595 40.800 0.015 0.000 1.173 167 D HN 0.200 nan 8.370 nan 0.000 0.467 168 V N 2.416 122.366 119.914 0.061 0.000 2.759 168 V HA -0.037 4.082 4.120 -0.001 0.000 0.256 168 V C 1.512 177.670 176.094 0.107 0.000 1.080 168 V CA 1.558 63.910 62.300 0.087 0.000 1.101 168 V CB -0.793 31.079 31.823 0.082 0.000 0.698 168 V HN 0.536 nan 8.190 nan 0.000 0.477 169 A N -0.108 122.763 122.820 0.085 0.000 2.411 169 A HA 0.223 4.542 4.320 -0.001 0.000 0.251 169 A C 1.937 179.566 177.584 0.074 0.000 1.317 169 A CA 0.770 52.864 52.037 0.094 0.000 0.904 169 A CB -0.782 18.265 19.000 0.078 0.000 0.993 169 A HN 0.513 nan 8.150 nan 0.000 0.504 170 T N -0.704 113.877 114.554 0.046 0.000 2.746 170 T HA -0.035 4.315 4.350 -0.001 0.000 0.267 170 T C 0.274 174.892 174.700 -0.136 0.000 1.039 170 T CA 0.887 62.945 62.100 -0.070 0.000 1.142 170 T CB -0.506 68.261 68.868 -0.168 0.000 0.866 170 T HN 0.323 nan 8.240 nan 0.000 0.444 171 F N 2.380 122.353 119.950 0.039 0.000 2.506 171 F HA 0.435 4.961 4.527 -0.001 0.000 0.371 171 F C 0.614 176.431 175.800 0.029 0.000 1.078 171 F CA 0.042 58.061 58.000 0.032 0.000 1.195 171 F CB 0.543 39.559 39.000 0.026 0.000 1.099 171 F HN -0.068 nan 8.300 nan 0.000 0.548 172 K N 1.452 121.940 120.400 0.145 0.000 2.498 172 K HA 0.339 4.658 4.320 -0.001 0.000 0.254 172 K C -0.939 175.713 176.600 0.087 0.000 0.933 172 K CA -0.818 55.529 56.287 0.101 0.000 0.806 172 K CB 2.098 34.633 32.500 0.058 0.000 1.301 172 K HN 0.293 nan 8.250 nan 0.000 0.432 173 S N 2.132 117.875 115.700 0.073 0.000 3.036 173 S HA -0.001 4.468 4.470 -0.001 0.000 0.301 173 S C 1.487 176.116 174.600 0.048 0.000 1.205 173 S CA -0.554 57.687 58.200 0.068 0.000 0.999 173 S CB 0.047 63.288 63.200 0.069 0.000 1.337 173 S HN 0.543 nan 8.310 nan 0.000 0.515 174 V N 0.927 120.858 119.914 0.029 0.000 2.828 174 V HA -0.142 3.978 4.120 -0.001 0.000 0.260 174 V C 1.348 177.409 176.094 -0.055 0.000 1.101 174 V CA 1.476 63.773 62.300 -0.004 0.000 1.123 174 V CB -0.429 31.390 31.823 -0.006 0.000 0.704 174 V HN 0.635 nan 8.190 nan 0.000 0.493 175 N N -0.991 117.660 118.700 -0.081 0.000 2.510 175 N HA 0.130 4.870 4.740 -0.001 0.000 0.186 175 N C 1.131 176.328 175.510 -0.522 0.000 1.051 175 N CA 1.149 54.014 53.050 -0.308 0.000 0.877 175 N CB 0.282 38.583 38.487 -0.311 0.000 1.183 175 N HN 0.659 nan 8.380 nan 0.000 0.443 176 Y N 0.348 120.656 120.300 0.012 0.000 2.527 176 Y HA 0.411 4.961 4.550 -0.001 0.000 0.247 176 Y C 1.210 177.119 175.900 0.015 0.000 1.138 176 Y CA -0.021 58.088 58.100 0.014 0.000 1.228 176 Y CB 0.770 39.236 38.460 0.011 0.000 1.252 176 Y HN -0.006 nan 8.280 nan 0.000 0.531 177 G N 1.623 110.492 108.800 0.114 0.000 2.795 177 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.664 177 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.664 177 G C -2.910 172.017 174.900 0.045 0.000 1.381 177 G CA -0.977 44.168 45.100 0.075 0.000 0.853 177 G HN 0.008 nan 8.290 nan 0.000 0.545 178 P HA 0.425 nan 4.420 nan 0.000 0.278 178 P C 1.189 178.434 177.300 -0.091 0.000 1.258 178 P CA -0.657 62.371 63.100 -0.120 0.000 0.811 178 P CB 0.938 32.425 31.700 -0.356 0.000 1.063 179 L N -0.441 120.752 121.223 -0.049 0.000 2.162 179 L HA 0.254 4.593 4.340 -0.001 0.000 0.205 179 L C 1.464 178.377 176.870 0.073 0.000 1.086 179 L CA 1.246 56.133 54.840 0.078 0.000 0.778 179 L CB -0.656 41.517 42.059 0.189 0.000 0.928 179 L HN 0.578 nan 8.230 nan 0.000 0.446 180 G N -2.226 106.474 108.800 -0.165 0.000 2.559 180 G HA2 0.479 4.438 3.960 -0.001 0.000 0.291 180 G HA3 0.479 4.438 3.960 -0.001 0.000 0.291 180 G C -2.220 172.396 174.900 -0.473 0.000 1.424 180 G CA -0.486 44.420 45.100 -0.323 0.000 0.786 180 G HN -0.212 nan 8.290 nan 0.000 0.485 181 Y N -0.559 119.663 120.300 -0.129 0.000 2.429 181 Y HA 0.636 5.186 4.550 -0.001 0.000 0.342 181 Y C 0.490 176.337 175.900 -0.089 0.000 1.004 181 Y CA -0.724 57.330 58.100 -0.076 0.000 1.075 181 Y CB 2.137 40.584 38.460 -0.022 0.000 1.214 181 Y HN 0.357 nan 8.280 nan 0.000 0.455 182 I N 3.286 123.915 120.570 0.100 0.000 2.321 182 I HA 0.278 4.448 4.170 -0.001 0.000 0.291 182 I C -0.746 175.456 176.117 0.143 0.000 0.998 182 I CA -0.363 60.963 61.300 0.044 0.000 1.227 182 I CB 0.707 38.680 38.000 -0.044 0.000 1.368 182 I HN 0.603 nan 8.210 nan 0.000 0.466 183 H N 6.590 125.691 119.070 0.051 0.000 2.667 183 H HA 0.321 4.876 4.556 -0.001 0.000 0.353 183 H C 0.266 175.647 175.328 0.087 0.000 1.072 183 H CA -0.456 55.638 56.048 0.077 0.000 1.214 183 H CB 0.923 30.717 29.762 0.053 0.000 1.600 183 H HN 0.574 nan 8.280 nan 0.000 0.527 184 N N 3.529 121.965 118.700 -0.439 0.000 2.721 184 N HA -0.188 4.551 4.740 -0.001 0.000 0.249 184 N C 0.876 176.384 175.510 -0.003 0.000 1.072 184 N CA 1.946 54.834 53.050 -0.271 0.000 0.710 184 N CB -1.289 36.986 38.487 -0.352 0.000 0.993 184 N HN 1.313 nan 8.380 nan 0.000 0.547 185 G N -1.579 107.267 108.800 0.077 0.000 2.162 185 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.260 185 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.260 185 G C -0.013 174.905 174.900 0.030 0.000 0.976 185 G CA 0.950 46.108 45.100 0.097 0.000 0.655 185 G HN 0.639 nan 8.290 nan 0.000 0.533 186 K N -0.360 120.059 120.400 0.031 0.000 2.318 186 K HA 0.747 5.067 4.320 -0.001 0.000 0.249 186 K C -0.149 176.452 176.600 0.002 0.000 0.942 186 K CA -0.895 55.407 56.287 0.025 0.000 0.808 186 K CB 1.962 34.495 32.500 0.055 0.000 1.189 186 K HN 0.184 nan 8.250 nan 0.000 0.428 187 I N 1.259 121.798 120.570 -0.052 0.000 2.406 187 I HA 0.169 4.339 4.170 -0.001 0.000 0.290 187 I C -0.721 175.306 176.117 -0.151 0.000 0.999 187 I CA -0.835 60.360 61.300 -0.176 0.000 1.124 187 I CB 1.655 39.409 38.000 -0.410 0.000 1.289 187 I HN 0.529 nan 8.210 nan 0.000 0.441 188 D N 6.068 126.405 120.400 -0.105 0.000 2.396 188 D HA 0.192 4.832 4.640 -0.001 0.000 0.225 188 D C -1.197 175.075 176.300 -0.046 0.000 1.121 188 D CA -0.070 53.923 54.000 -0.012 0.000 0.853 188 D CB 0.387 41.218 40.800 0.052 0.000 1.043 188 D HN 0.167 nan 8.370 nan 0.000 0.500 189 Y N 2.293 122.613 120.300 0.033 0.000 2.327 189 Y HA 0.261 4.811 4.550 -0.001 0.000 0.336 189 Y C 1.196 177.108 175.900 0.021 0.000 1.035 189 Y CA -0.028 58.080 58.100 0.013 0.000 1.165 189 Y CB 1.713 40.174 38.460 0.002 0.000 1.181 189 Y HN 0.425 nan 8.280 nan 0.000 0.494 190 Q N 2.886 122.809 119.800 0.205 0.000 2.127 190 Q HA 0.301 4.640 4.340 -0.001 0.000 0.222 190 Q C -0.186 175.874 176.000 0.099 0.000 0.794 190 Q CA -0.051 55.828 55.803 0.127 0.000 1.010 190 Q CB 1.191 29.993 28.738 0.107 0.000 1.170 190 Q HN 0.505 nan 8.270 nan 0.000 0.479 191 R N -0.365 120.199 120.500 0.108 0.000 2.734 191 R HA 0.568 4.907 4.340 -0.001 0.000 0.271 191 R C -1.041 175.279 176.300 0.034 0.000 1.021 191 R CA -0.403 55.734 56.100 0.062 0.000 0.893 191 R CB 1.635 31.972 30.300 0.061 0.000 1.244 191 R HN -0.047 nan 8.270 nan 0.000 0.464 192 T N 1.335 115.890 114.554 0.002 0.000 3.012 192 T HA 0.483 4.832 4.350 -0.001 0.000 0.330 192 T C -2.708 171.989 174.700 -0.006 0.000 1.321 192 T CA -1.217 60.870 62.100 -0.022 0.000 1.067 192 T CB 1.475 70.315 68.868 -0.047 0.000 1.235 192 T HN 0.379 nan 8.240 nan 0.000 0.479 193 P HA 0.328 nan 4.420 nan 0.000 0.268 193 P C 0.164 177.473 177.300 0.014 0.000 1.205 193 P CA -0.283 62.824 63.100 0.012 0.000 0.771 193 P CB 0.950 32.687 31.700 0.060 0.000 0.858 194 A N 3.412 126.190 122.820 -0.069 0.000 2.169 194 A HA 0.066 4.385 4.320 -0.001 0.000 0.210 194 A C 1.131 178.648 177.584 -0.112 0.000 1.168 194 A CA 0.152 52.133 52.037 -0.093 0.000 0.813 194 A CB -0.060 18.868 19.000 -0.120 0.000 0.861 194 A HN 0.373 nan 8.150 nan 0.000 0.481 195 R N 1.448 121.895 120.500 -0.088 0.000 2.543 195 R HA 0.187 4.527 4.340 -0.001 0.000 0.277 195 R C -0.510 175.734 176.300 -0.093 0.000 1.074 195 R CA 0.038 56.081 56.100 -0.095 0.000 1.076 195 R CB 0.315 30.599 30.300 -0.026 0.000 0.993 195 R HN 0.328 nan 8.270 nan 0.000 0.459 196 K N 2.980 123.259 120.400 -0.201 0.000 2.412 196 K HA 0.025 4.344 4.320 -0.001 0.000 0.281 196 K C -0.076 176.553 176.600 0.049 0.000 1.027 196 K CA 0.273 56.435 56.287 -0.207 0.000 0.989 196 K CB 0.275 32.619 32.500 -0.260 0.000 0.935 196 K HN 0.639 nan 8.250 nan 0.000 0.475 197 H N -0.506 118.615 119.070 0.085 0.000 2.949 197 H HA 0.402 4.958 4.556 -0.001 0.000 0.356 197 H C 0.642 175.976 175.328 0.010 0.000 1.212 197 H CA -0.339 55.751 56.048 0.069 0.000 1.136 197 H CB 0.833 30.610 29.762 0.025 0.000 1.869 197 H HN 0.663 nan 8.280 nan 0.000 0.556 198 T N -1.304 113.357 114.554 0.178 0.000 13.727 198 T HA -0.382 3.967 4.350 -0.001 0.000 0.419 198 T C 1.799 176.500 174.700 0.002 0.000 1.441 198 T CA 3.126 65.266 62.100 0.067 0.000 2.346 198 T CB -2.337 66.598 68.868 0.112 0.000 2.783 198 T HN 1.299 nan 8.240 nan 0.000 0.468 199 S N 2.072 117.778 115.700 0.010 0.000 2.453 199 S HA 0.075 4.544 4.470 -0.001 0.000 0.231 199 S C 1.192 175.761 174.600 -0.052 0.000 1.005 199 S CA 1.327 59.510 58.200 -0.029 0.000 0.949 199 S CB -0.395 62.793 63.200 -0.020 0.000 0.774 199 S HN 0.786 nan 8.310 nan 0.000 0.510 200 D N 2.128 122.496 120.400 -0.052 0.000 2.328 200 D HA 0.126 4.766 4.640 -0.001 0.000 0.226 200 D C 0.861 177.162 176.300 0.002 0.000 1.066 200 D CA 0.528 54.496 54.000 -0.052 0.000 0.861 200 D CB 0.111 40.851 40.800 -0.100 0.000 0.912 200 D HN 0.639 nan 8.370 nan 0.000 0.521 201 T N -2.374 112.131 114.554 -0.082 0.000 2.945 201 T HA 0.419 4.769 4.350 -0.001 0.000 0.286 201 T C -2.104 172.307 174.700 -0.483 0.000 1.025 201 T CA -1.825 60.090 62.100 -0.308 0.000 1.039 201 T CB 2.691 71.334 68.868 -0.375 0.000 1.068 201 T HN -0.255 nan 8.240 nan 0.000 0.497 202 P HA 0.224 nan 4.420 nan 0.000 0.255 202 P C -0.482 176.438 177.300 -0.633 0.000 1.248 202 P CA -0.266 62.443 63.100 -0.653 0.000 0.807 202 P CB -0.146 31.170 31.700 -0.641 0.000 1.150 203 F N 1.506 121.297 119.950 -0.265 0.000 2.444 203 F HA 0.361 4.887 4.527 -0.001 0.000 0.360 203 F C 0.746 176.429 175.800 -0.195 0.000 1.106 203 F CA -0.758 57.095 58.000 -0.245 0.000 1.170 203 F CB 0.169 38.965 39.000 -0.340 0.000 1.113 203 F HN -0.205 nan 8.300 nan 0.000 0.521 204 D N 2.893 123.303 120.400 0.017 0.000 2.462 204 D HA 0.325 4.965 4.640 -0.001 0.000 0.245 204 D C 0.330 176.639 176.300 0.014 0.000 1.122 204 D CA -0.426 53.566 54.000 -0.013 0.000 0.864 204 D CB 1.507 42.291 40.800 -0.027 0.000 1.098 204 D HN 0.282 nan 8.370 nan 0.000 0.541 205 V N 1.478 121.399 119.914 0.011 0.000 3.647 205 V HA 0.082 4.201 4.120 -0.001 0.000 0.279 205 V C 1.837 177.960 176.094 0.049 0.000 1.314 205 V CA 0.661 62.992 62.300 0.053 0.000 1.125 205 V CB -0.458 31.429 31.823 0.108 0.000 0.907 205 V HN 0.474 nan 8.190 nan 0.000 0.434 206 S N 1.422 117.136 115.700 0.023 0.000 2.407 206 S HA -0.206 4.264 4.470 -0.001 0.000 0.235 206 S C 1.670 176.284 174.600 0.023 0.000 1.036 206 S CA 1.523 59.735 58.200 0.020 0.000 1.013 206 S CB -0.476 62.728 63.200 0.005 0.000 0.820 206 S HN 0.647 nan 8.310 nan 0.000 0.476 207 K N 0.762 121.176 120.400 0.023 0.000 2.353 207 K HA 0.388 4.708 4.320 -0.001 0.000 0.195 207 K C 0.191 176.807 176.600 0.027 0.000 1.031 207 K CA -0.057 56.242 56.287 0.021 0.000 1.079 207 K CB 0.038 32.547 32.500 0.015 0.000 0.857 207 K HN 0.439 nan 8.250 nan 0.000 0.535 208 L N 1.674 122.920 121.223 0.039 0.000 2.331 208 L HA 0.211 4.550 4.340 -0.001 0.000 0.278 208 L C 0.551 177.448 176.870 0.045 0.000 1.106 208 L CA 0.007 54.874 54.840 0.045 0.000 0.824 208 L CB 0.471 42.570 42.059 0.066 0.000 1.142 208 L HN 0.118 nan 8.230 nan 0.000 0.443 209 N N 1.372 120.090 118.700 0.029 0.000 2.184 209 N HA 0.048 4.787 4.740 -0.001 0.000 0.206 209 N C -0.625 174.892 175.510 0.011 0.000 1.151 209 N CA -0.143 52.919 53.050 0.020 0.000 0.878 209 N CB 0.769 39.262 38.487 0.010 0.000 1.014 209 N HN 0.689 nan 8.380 nan 0.000 0.512 210 E N 0.099 120.309 120.200 0.017 0.000 2.390 210 E HA 0.374 4.724 4.350 -0.001 0.000 0.280 210 E C -1.702 174.911 176.600 0.022 0.000 0.992 210 E CA -0.828 55.574 56.400 0.004 0.000 0.790 210 E CB 1.440 31.130 29.700 -0.016 0.000 1.248 210 E HN -0.205 nan 8.360 nan 0.000 0.447 211 L N 1.408 122.641 121.223 0.016 0.000 2.322 211 L HA 0.550 4.890 4.340 -0.001 0.000 0.269 211 L C -2.331 174.537 176.870 -0.002 0.000 1.012 211 L CA -2.055 52.808 54.840 0.039 0.000 0.815 211 L CB 0.827 42.938 42.059 0.087 0.000 1.295 211 L HN 0.533 nan 8.230 nan 0.000 0.438 212 P HA 0.109 nan 4.420 nan 0.000 0.269 212 P C -1.147 176.114 177.300 -0.066 0.000 1.215 212 P CA -0.274 62.809 63.100 -0.029 0.000 0.780 212 P CB 0.296 32.000 31.700 0.007 0.000 0.898 213 K N 1.301 121.592 120.400 -0.182 0.000 2.349 213 K HA 0.331 4.650 4.320 -0.001 0.000 0.289 213 K C -0.803 175.730 176.600 -0.112 0.000 1.064 213 K CA -0.338 55.728 56.287 -0.368 0.000 0.947 213 K CB 0.382 32.304 32.500 -0.963 0.000 1.007 213 K HN 0.158 nan 8.250 nan 0.000 0.478 214 V N 2.641 122.647 119.914 0.154 0.000 2.409 214 V HA 0.355 4.475 4.120 -0.001 0.000 0.290 214 V C 0.356 176.660 176.094 0.350 0.000 1.017 214 V CA -0.880 61.593 62.300 0.289 0.000 0.841 214 V CB 1.709 33.643 31.823 0.185 0.000 1.003 214 V HN 0.940 nan 8.190 nan 0.000 0.426 215 G N 4.117 113.098 108.800 0.302 0.000 2.491 215 G HA2 0.815 4.775 3.960 -0.001 0.000 0.327 215 G HA3 0.815 4.775 3.960 -0.001 0.000 0.327 215 G C -0.999 173.919 174.900 0.030 0.000 1.189 215 G CA -0.650 44.473 45.100 0.039 0.000 0.956 215 G HN 0.580 nan 8.290 nan 0.000 0.491 216 I N 0.591 121.169 120.570 0.013 0.000 2.447 216 I HA 0.330 4.499 4.170 -0.001 0.000 0.287 216 I C -0.113 176.026 176.117 0.036 0.000 1.023 216 I CA -1.025 60.299 61.300 0.040 0.000 1.083 216 I CB 2.183 40.230 38.000 0.078 0.000 1.245 216 I HN 0.366 nan 8.210 nan 0.000 0.434 217 V N 3.582 123.518 119.914 0.037 0.000 2.483 217 V HA 0.492 4.612 4.120 -0.001 0.000 0.295 217 V C -1.024 175.161 176.094 0.152 0.000 1.035 217 V CA -0.653 61.688 62.300 0.069 0.000 0.896 217 V CB 1.505 33.337 31.823 0.014 0.000 0.986 217 V HN 0.572 nan 8.190 nan 0.000 0.447 218 Y N 3.859 124.196 120.300 0.062 0.000 2.310 218 Y HA 0.556 5.106 4.550 -0.001 0.000 0.326 218 Y C 0.240 176.259 175.900 0.199 0.000 1.151 218 Y CA -0.329 57.840 58.100 0.115 0.000 1.195 218 Y CB 1.593 40.116 38.460 0.105 0.000 1.210 218 Y HN 0.890 nan 8.280 nan 0.000 0.483 219 N N 4.259 122.818 118.700 -0.234 0.000 2.362 219 N HA 0.476 5.215 4.740 -0.001 0.000 0.298 219 N C -1.770 173.695 175.510 -0.075 0.000 1.048 219 N CA -0.405 52.556 53.050 -0.148 0.000 0.858 219 N CB 1.421 39.821 38.487 -0.145 0.000 1.218 219 N HN 0.496 nan 8.380 nan 0.000 0.488 220 Y N -1.114 119.094 120.300 -0.154 0.000 2.725 220 Y HA 0.738 5.287 4.550 -0.001 0.000 0.333 220 Y C -0.919 174.906 175.900 -0.124 0.000 1.242 220 Y CA -1.953 56.088 58.100 -0.099 0.000 1.059 220 Y CB 0.228 38.680 38.460 -0.013 0.000 1.306 220 Y HN 0.468 nan 8.280 nan 0.000 0.454 221 A N 1.329 124.164 122.820 0.024 0.000 2.498 221 A HA 0.286 4.606 4.320 -0.001 0.000 0.239 221 A C 0.617 178.034 177.584 -0.279 0.000 1.068 221 A CA 0.632 52.636 52.037 -0.054 0.000 0.766 221 A CB -0.913 18.119 19.000 0.054 0.000 1.003 221 A HN 1.136 nan 8.150 nan 0.000 0.497 222 N N -1.237 117.192 118.700 -0.451 0.000 2.708 222 N HA -0.178 4.561 4.740 -0.001 0.000 0.251 222 N C 0.226 175.182 175.510 -0.924 0.000 1.123 222 N CA 0.534 53.259 53.050 -0.541 0.000 0.739 222 N CB -1.176 37.231 38.487 -0.134 0.000 1.113 222 N HN 1.289 nan 8.380 nan 0.000 0.561 223 A N 0.265 122.069 122.820 -1.693 0.000 2.565 223 A HA 0.313 4.633 4.320 -0.001 0.000 0.237 223 A C 0.733 177.865 177.584 -0.753 0.000 1.053 223 A CA 0.820 51.897 52.037 -1.600 0.000 0.755 223 A CB 0.380 18.505 19.000 -1.459 0.000 0.980 223 A HN 0.499 nan 8.150 nan 0.000 0.506 224 S N 0.921 116.420 115.700 -0.334 0.000 2.545 224 S HA 0.286 4.755 4.470 -0.001 0.000 0.275 224 S C 0.676 175.251 174.600 -0.042 0.000 1.299 224 S CA -0.055 58.090 58.200 -0.091 0.000 1.048 224 S CB 0.645 63.858 63.200 0.022 0.000 0.938 224 S HN 0.731 nan 8.310 nan 0.000 0.496 225 D N 4.518 124.923 120.400 0.007 0.000 2.328 225 D HA -0.028 4.612 4.640 -0.001 0.000 0.226 225 D C 1.392 177.703 176.300 0.018 0.000 1.066 225 D CA -0.113 53.903 54.000 0.027 0.000 0.861 225 D CB -0.134 40.699 40.800 0.054 0.000 0.912 225 D HN 0.396 nan 8.370 nan 0.000 0.521 226 L N 0.720 121.954 121.223 0.017 0.000 1.994 226 L HA 0.016 4.355 4.340 -0.001 0.000 0.208 226 L C -0.404 176.467 176.870 0.002 0.000 1.071 226 L CA 1.512 56.359 54.840 0.012 0.000 0.745 226 L CB -1.788 40.281 42.059 0.016 0.000 0.892 226 L HN 0.066 nan 8.230 nan 0.000 0.431 227 P HA -0.155 nan 4.420 nan 0.000 0.215 227 P C 1.624 178.899 177.300 -0.042 0.000 1.157 227 P CA 1.971 65.062 63.100 -0.015 0.000 0.868 227 P CB -0.061 31.648 31.700 0.016 0.000 0.788 228 A N 0.137 122.942 122.820 -0.025 0.000 1.883 228 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 228 A C 2.083 179.648 177.584 -0.032 0.000 1.186 228 A CA 1.866 53.881 52.037 -0.037 0.000 0.624 228 A CB -1.116 17.871 19.000 -0.023 0.000 0.822 228 A HN 0.139 nan 8.150 nan 0.000 0.444 229 K N -0.331 120.062 120.400 -0.011 0.000 2.147 229 K HA -0.072 4.247 4.320 -0.001 0.000 0.205 229 K C 2.266 178.861 176.600 -0.009 0.000 1.049 229 K CA 1.052 57.339 56.287 0.000 0.000 0.936 229 K CB -0.341 32.166 32.500 0.012 0.000 0.722 229 K HN 0.465 nan 8.250 nan 0.000 0.446 230 A N 1.673 124.476 122.820 -0.028 0.000 1.902 230 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 230 A C 2.155 179.700 177.584 -0.065 0.000 1.181 230 A CA 1.124 53.139 52.037 -0.037 0.000 0.623 230 A CB -0.563 18.406 19.000 -0.051 0.000 0.818 230 A HN 0.147 nan 8.150 nan 0.000 0.443 231 L N -0.521 120.617 121.223 -0.141 0.000 2.093 231 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 231 L C 2.430 179.295 176.870 -0.008 0.000 1.085 231 L CA 0.883 55.563 54.840 -0.267 0.000 0.755 231 L CB -0.412 41.411 42.059 -0.394 0.000 0.904 231 L HN 0.254 nan 8.230 nan 0.000 0.435 232 V N -0.626 119.299 119.914 0.020 0.000 2.453 232 V HA -0.214 3.905 4.120 -0.001 0.000 0.247 232 V C 1.983 178.126 176.094 0.081 0.000 1.048 232 V CA 1.525 63.867 62.300 0.071 0.000 1.049 232 V CB -0.439 31.413 31.823 0.049 0.000 0.672 232 V HN 0.391 nan 8.190 nan 0.000 0.457 233 D N 1.058 121.493 120.400 0.059 0.000 2.144 233 D HA -0.084 4.556 4.640 -0.001 0.000 0.200 233 D C 2.100 178.450 176.300 0.083 0.000 0.978 233 D CA 1.578 55.612 54.000 0.058 0.000 0.833 233 D CB -0.285 40.538 40.800 0.038 0.000 0.961 233 D HN 0.443 nan 8.370 nan 0.000 0.470 234 A N -0.116 122.777 122.820 0.122 0.000 2.239 234 A HA 0.299 4.619 4.320 -0.001 0.000 0.209 234 A C 1.771 179.470 177.584 0.192 0.000 1.171 234 A CA 1.261 53.406 52.037 0.180 0.000 0.768 234 A CB -0.506 18.666 19.000 0.287 0.000 0.790 234 A HN 0.285 nan 8.150 nan 0.000 0.478 235 G N -2.471 106.430 108.800 0.169 0.000 2.143 235 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.248 235 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.248 235 G C -0.011 174.953 174.900 0.106 0.000 0.991 235 G CA 0.106 45.271 45.100 0.109 0.000 0.689 235 G HN 0.395 nan 8.290 nan 0.000 0.522 236 Y N 1.466 121.776 120.300 0.017 0.000 2.895 236 Y HA 0.048 4.597 4.550 -0.001 0.000 0.334 236 Y C 1.840 177.755 175.900 0.025 0.000 1.261 236 Y CA 0.760 58.872 58.100 0.019 0.000 1.560 236 Y CB 0.477 38.947 38.460 0.016 0.000 1.253 236 Y HN 0.246 nan 8.280 nan 0.000 0.582 237 D N 1.737 122.142 120.400 0.008 0.000 2.224 237 D HA 0.027 4.666 4.640 -0.001 0.000 0.205 237 D C 0.867 177.219 176.300 0.087 0.000 0.965 237 D CA 1.288 55.307 54.000 0.033 0.000 0.852 237 D CB 0.363 41.158 40.800 -0.007 0.000 0.947 237 D HN 0.657 nan 8.370 nan 0.000 0.494 238 G N -0.061 108.820 108.800 0.135 0.000 2.718 238 G HA2 0.585 4.545 3.960 -0.001 0.000 0.295 238 G HA3 0.585 4.545 3.960 -0.001 0.000 0.295 238 G C -1.485 173.511 174.900 0.160 0.000 1.421 238 G CA -0.608 44.571 45.100 0.132 0.000 0.902 238 G HN -0.001 nan 8.290 nan 0.000 0.501 239 I N 1.180 121.797 120.570 0.077 0.000 2.500 239 I HA 0.289 4.459 4.170 -0.001 0.000 0.286 239 I C -0.458 175.643 176.117 -0.025 0.000 1.063 239 I CA -0.956 60.361 61.300 0.029 0.000 1.062 239 I CB 2.325 40.314 38.000 -0.018 0.000 1.223 239 I HN 0.162 nan 8.210 nan 0.000 0.435 240 V N 4.697 124.614 119.914 0.006 0.000 2.432 240 V HA 0.314 4.434 4.120 -0.001 0.000 0.275 240 V C 0.489 176.559 176.094 -0.040 0.000 1.043 240 V CA -0.437 61.855 62.300 -0.013 0.000 0.925 240 V CB 1.482 33.344 31.823 0.065 0.000 0.985 240 V HN 0.831 nan 8.190 nan 0.000 0.466 241 S N 4.396 120.035 115.700 -0.102 0.000 2.457 241 S HA 0.692 5.161 4.470 -0.001 0.000 0.289 241 S C 0.026 174.591 174.600 -0.057 0.000 1.163 241 S CA -0.264 57.878 58.200 -0.097 0.000 1.078 241 S CB 1.437 64.525 63.200 -0.188 0.000 0.987 241 S HN 1.168 nan 8.310 nan 0.000 0.482 242 A N 4.409 127.221 122.820 -0.014 0.000 2.650 242 A HA 0.644 4.964 4.320 -0.001 0.000 0.320 242 A C 0.891 178.385 177.584 -0.150 0.000 1.466 242 A CA -0.316 51.708 52.037 -0.021 0.000 1.099 242 A CB -0.799 18.274 19.000 0.123 0.000 1.136 242 A HN 1.161 nan 8.150 nan 0.000 0.532 243 G N 0.460 109.190 108.800 -0.118 0.000 2.535 243 G HA2 0.502 4.462 3.960 -0.001 0.000 0.282 243 G HA3 0.502 4.462 3.960 -0.001 0.000 0.282 243 G C 0.164 174.986 174.900 -0.129 0.000 1.350 243 G CA 0.201 45.228 45.100 -0.123 0.000 1.039 243 G HN 1.429 nan 8.290 nan 0.000 0.509 244 V N -1.983 117.884 119.914 -0.080 0.000 2.547 244 V HA 0.824 4.944 4.120 -0.001 0.000 0.299 244 V C 1.146 177.227 176.094 -0.021 0.000 1.040 244 V CA 0.266 62.532 62.300 -0.057 0.000 0.913 244 V CB 0.315 32.120 31.823 -0.031 0.000 0.992 244 V HN 2.228 nan 8.190 nan 0.000 0.449 245 G N 3.320 112.112 108.800 -0.014 0.000 2.611 245 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.301 245 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.301 245 G C 0.430 175.331 174.900 0.003 0.000 1.233 245 G CA 0.723 45.823 45.100 0.000 0.000 0.993 245 G HN 1.396 nan 8.290 nan 0.000 0.553 246 N N 2.784 121.491 118.700 0.013 0.000 3.254 246 N HA 0.417 5.156 4.740 -0.001 0.000 0.308 246 N C 1.429 176.951 175.510 0.021 0.000 1.281 246 N CA 1.484 54.545 53.050 0.019 0.000 1.212 246 N CB -0.939 37.564 38.487 0.026 0.000 1.478 246 N HN 2.033 nan 8.380 nan 0.000 0.548 247 G N 0.833 109.635 108.800 0.003 0.000 2.148 247 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.254 247 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.254 247 G C 0.006 174.903 174.900 -0.005 0.000 0.981 247 G CA -0.243 44.850 45.100 -0.012 0.000 0.670 247 G HN 0.529 nan 8.290 nan 0.000 0.528 248 N N -0.112 118.601 118.700 0.021 0.000 2.508 248 N HA 0.496 5.235 4.740 -0.001 0.000 0.264 248 N C 0.158 175.700 175.510 0.054 0.000 1.216 248 N CA 0.297 53.385 53.050 0.063 0.000 0.943 248 N CB 1.035 39.558 38.487 0.060 0.000 1.113 248 N HN 0.262 nan 8.380 nan 0.000 0.447 249 L N 1.786 123.097 121.223 0.146 0.000 2.346 249 L HA 0.333 4.672 4.340 -0.001 0.000 0.274 249 L C -0.036 176.937 176.870 0.171 0.000 1.007 249 L CA -0.899 54.023 54.840 0.136 0.000 0.818 249 L CB 0.714 42.824 42.059 0.085 0.000 1.284 249 L HN 0.401 nan 8.230 nan 0.000 0.424 250 Y N 2.928 123.221 120.300 -0.012 0.000 2.497 250 Y HA -0.020 4.530 4.550 -0.001 0.000 0.334 250 Y C 1.672 177.575 175.900 0.005 0.000 1.199 250 Y CA 0.163 58.234 58.100 -0.049 0.000 1.425 250 Y CB 0.647 39.020 38.460 -0.144 0.000 1.291 250 Y HN 0.697 nan 8.280 nan 0.000 0.562 251 K N 2.412 122.388 120.400 -0.706 0.000 1.988 251 K HA -0.354 3.965 4.320 -0.001 0.000 0.231 251 K C 2.004 178.510 176.600 -0.158 0.000 1.044 251 K CA 3.115 59.114 56.287 -0.480 0.000 1.013 251 K CB -1.037 31.069 32.500 -0.656 0.000 0.736 251 K HN 0.903 nan 8.250 nan 0.000 0.446 252 S N 0.323 115.974 115.700 -0.082 0.000 2.380 252 S HA -0.155 4.314 4.470 -0.001 0.000 0.229 252 S C 2.326 177.001 174.600 0.126 0.000 1.043 252 S CA 2.038 60.297 58.200 0.098 0.000 1.038 252 S CB -0.986 62.327 63.200 0.189 0.000 0.872 252 S HN 0.251 nan 8.310 nan 0.000 0.456 253 V N 1.087 121.107 119.914 0.177 0.000 2.295 253 V HA -0.109 4.010 4.120 -0.001 0.000 0.246 253 V C 2.170 178.312 176.094 0.080 0.000 1.049 253 V CA 2.144 64.503 62.300 0.097 0.000 1.024 253 V CB -1.120 30.749 31.823 0.076 0.000 0.648 253 V HN 0.504 nan 8.190 nan 0.000 0.447 254 F N 1.652 121.574 119.950 -0.048 0.000 2.043 254 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 254 F C 2.274 178.055 175.800 -0.032 0.000 1.121 254 F CA 2.291 60.249 58.000 -0.069 0.000 1.199 254 F CB -0.638 38.299 39.000 -0.106 0.000 0.968 254 F HN 0.239 nan 8.300 nan 0.000 0.478 255 D N -0.645 119.936 120.400 0.300 0.000 2.116 255 D HA -0.191 4.448 4.640 -0.001 0.000 0.193 255 D C 2.325 178.704 176.300 0.131 0.000 0.998 255 D CA 2.147 56.261 54.000 0.190 0.000 0.836 255 D CB -0.952 39.904 40.800 0.093 0.000 0.951 255 D HN 0.294 nan 8.370 nan 0.000 0.449 256 T N 0.680 115.289 114.554 0.091 0.000 2.746 256 T HA -0.048 4.302 4.350 -0.001 0.000 0.267 256 T C 2.110 176.843 174.700 0.056 0.000 1.039 256 T CA 0.604 62.741 62.100 0.062 0.000 1.142 256 T CB -0.167 68.725 68.868 0.040 0.000 0.866 256 T HN 0.127 nan 8.240 nan 0.000 0.444 257 L N 0.543 121.778 121.223 0.020 0.000 2.109 257 L HA 0.073 4.412 4.340 -0.001 0.000 0.207 257 L C 3.037 180.010 176.870 0.172 0.000 1.086 257 L CA 0.907 55.740 54.840 -0.012 0.000 0.760 257 L CB -0.689 41.221 42.059 -0.249 0.000 0.910 257 L HN 0.207 nan 8.230 nan 0.000 0.437 258 A N 0.022 122.986 122.820 0.240 0.000 1.933 258 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 258 A C 2.360 180.064 177.584 0.202 0.000 1.175 258 A CA 2.287 54.493 52.037 0.283 0.000 0.628 258 A CB -0.758 18.351 19.000 0.181 0.000 0.814 258 A HN 0.380 nan 8.150 nan 0.000 0.444 259 T N 0.006 114.653 114.554 0.155 0.000 2.851 259 T HA 0.119 4.468 4.350 -0.001 0.000 0.262 259 T C 2.263 177.027 174.700 0.106 0.000 1.043 259 T CA 1.190 63.360 62.100 0.117 0.000 1.140 259 T CB -0.392 68.531 68.868 0.091 0.000 0.872 259 T HN 0.569 nan 8.240 nan 0.000 0.446 260 A N 1.689 124.572 122.820 0.106 0.000 1.908 260 A HA 0.081 4.400 4.320 -0.001 0.000 0.218 260 A C 2.629 180.280 177.584 0.112 0.000 1.181 260 A CA 1.920 54.013 52.037 0.093 0.000 0.627 260 A CB -1.122 17.923 19.000 0.075 0.000 0.818 260 A HN 0.505 nan 8.150 nan 0.000 0.445 261 A N -0.061 122.857 122.820 0.163 0.000 1.877 261 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 261 A C 2.051 179.699 177.584 0.108 0.000 1.186 261 A CA 1.713 53.852 52.037 0.170 0.000 0.620 261 A CB -0.485 18.686 19.000 0.284 0.000 0.822 261 A HN 0.537 nan 8.150 nan 0.000 0.443 262 K N -0.390 120.068 120.400 0.096 0.000 2.286 262 K HA -0.132 4.187 4.320 -0.001 0.000 0.203 262 K C 1.461 178.095 176.600 0.056 0.000 1.045 262 K CA 1.641 57.966 56.287 0.064 0.000 0.935 262 K CB -0.414 32.123 32.500 0.063 0.000 0.737 262 K HN 0.718 nan 8.250 nan 0.000 0.460 263 T N -3.207 111.385 114.554 0.063 0.000 3.186 263 T HA 0.305 4.654 4.350 -0.001 0.000 0.257 263 T C 1.105 175.838 174.700 0.055 0.000 1.029 263 T CA 0.271 62.403 62.100 0.054 0.000 0.916 263 T CB 0.636 69.536 68.868 0.053 0.000 1.041 263 T HN 0.344 nan 8.240 nan 0.000 0.562 264 G N 1.014 109.851 108.800 0.061 0.000 2.195 264 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.246 264 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.246 264 G C 0.232 175.174 174.900 0.071 0.000 0.984 264 G CA -0.019 45.118 45.100 0.061 0.000 0.633 264 G HN 0.694 nan 8.290 nan 0.000 0.525 265 T N 2.280 116.881 114.554 0.079 0.000 2.784 265 T HA 0.514 4.863 4.350 -0.001 0.000 0.291 265 T C 0.820 175.574 174.700 0.091 0.000 0.942 265 T CA 0.596 62.746 62.100 0.085 0.000 1.161 265 T CB 1.203 70.123 68.868 0.087 0.000 0.885 265 T HN 1.348 nan 8.240 nan 0.000 0.534 266 A N 4.131 127.002 122.820 0.086 0.000 2.488 266 A HA 0.483 4.803 4.320 -0.001 0.000 0.249 266 A C 0.082 177.699 177.584 0.055 0.000 1.083 266 A CA -0.426 51.662 52.037 0.085 0.000 0.768 266 A CB 0.211 19.264 19.000 0.089 0.000 1.017 266 A HN 0.687 nan 8.150 nan 0.000 0.496 267 V N 4.050 123.986 119.914 0.037 0.000 2.487 267 V HA 0.422 4.541 4.120 -0.001 0.000 0.298 267 V C -0.302 175.684 176.094 -0.181 0.000 1.028 267 V CA -0.484 61.757 62.300 -0.100 0.000 0.860 267 V CB 1.631 33.324 31.823 -0.218 0.000 0.991 267 V HN 0.665 nan 8.190 nan 0.000 0.427 268 V N 5.397 125.179 119.914 -0.220 0.000 2.513 268 V HA 0.531 4.650 4.120 -0.001 0.000 0.299 268 V C 0.062 175.991 176.094 -0.276 0.000 1.035 268 V CA -0.857 61.277 62.300 -0.277 0.000 0.889 268 V CB 2.084 33.722 31.823 -0.308 0.000 0.988 268 V HN 0.768 nan 8.190 nan 0.000 0.440 269 R N 2.293 122.635 120.500 -0.263 0.000 2.207 269 R HA 0.575 4.915 4.340 -0.001 0.000 0.334 269 R C 0.027 176.256 176.300 -0.118 0.000 1.013 269 R CA -0.012 55.960 56.100 -0.213 0.000 0.858 269 R CB 1.613 31.809 30.300 -0.174 0.000 1.094 269 R HN 0.795 nan 8.270 nan 0.000 0.457 270 S N 1.110 116.762 115.700 -0.079 0.000 3.012 270 S HA 0.564 5.033 4.470 -0.001 0.000 0.254 270 S C -0.778 173.810 174.600 -0.019 0.000 1.030 270 S CA -0.482 57.708 58.200 -0.016 0.000 1.053 270 S CB 1.509 64.726 63.200 0.029 0.000 1.286 270 S HN 0.436 nan 8.310 nan 0.000 0.633 271 S N -0.966 114.735 115.700 0.001 0.000 2.543 271 S HA 0.343 4.812 4.470 -0.001 0.000 0.273 271 S C 0.245 174.845 174.600 0.001 0.000 1.152 271 S CA -0.602 57.590 58.200 -0.014 0.000 0.910 271 S CB 1.074 64.274 63.200 -0.001 0.000 1.105 271 S HN 0.737 nan 8.310 nan 0.000 0.465 272 R N 2.265 122.739 120.500 -0.044 0.000 2.189 272 R HA 0.115 4.454 4.340 -0.001 0.000 0.223 272 R C 0.371 176.694 176.300 0.037 0.000 1.092 272 R CA 0.684 56.786 56.100 0.003 0.000 0.989 272 R CB -0.838 29.367 30.300 -0.159 0.000 0.876 272 R HN 0.336 nan 8.270 nan 0.000 0.457 273 V N 4.028 123.948 119.914 0.010 0.000 2.599 273 V HA -0.003 4.116 4.120 -0.001 0.000 0.300 273 V C -0.914 175.194 176.094 0.023 0.000 1.034 273 V CA -1.076 61.234 62.300 0.016 0.000 1.115 273 V CB 1.102 32.928 31.823 0.006 0.000 0.934 273 V HN 0.255 nan 8.190 nan 0.000 0.485 274 P HA -0.069 nan 4.420 nan 0.000 0.216 274 P C 0.592 177.897 177.300 0.007 0.000 1.153 274 P CA 1.339 64.449 63.100 0.017 0.000 0.848 274 P CB 0.125 31.832 31.700 0.011 0.000 0.787 275 T N -4.827 109.725 114.554 -0.002 0.000 2.910 275 T HA 0.644 4.994 4.350 -0.001 0.000 0.287 275 T C 0.207 174.898 174.700 -0.016 0.000 1.050 275 T CA -0.069 62.021 62.100 -0.017 0.000 1.011 275 T CB 1.655 70.503 68.868 -0.033 0.000 1.195 275 T HN 0.384 nan 8.240 nan 0.000 0.540 276 G N -0.322 108.459 108.800 -0.033 0.000 2.730 276 G HA2 0.442 4.402 3.960 -0.001 0.000 0.686 276 G HA3 0.442 4.402 3.960 -0.001 0.000 0.686 276 G C -0.269 174.635 174.900 0.008 0.000 1.343 276 G CA -0.358 44.729 45.100 -0.021 0.000 0.826 276 G HN 1.661 nan 8.290 nan 0.000 0.582 277 A N 0.158 122.991 122.820 0.022 0.000 2.312 277 A HA 0.825 5.145 4.320 -0.001 0.000 0.326 277 A C 0.617 178.227 177.584 0.043 0.000 1.172 277 A CA 0.445 52.511 52.037 0.049 0.000 0.821 277 A CB 1.074 20.116 19.000 0.070 0.000 1.166 277 A HN 1.542 nan 8.150 nan 0.000 0.493 278 T N 3.026 117.607 114.554 0.046 0.000 2.855 278 T HA 0.365 4.715 4.350 -0.001 0.000 0.290 278 T C 0.873 175.600 174.700 0.045 0.000 0.941 278 T CA 0.498 62.619 62.100 0.034 0.000 1.030 278 T CB -0.667 68.213 68.868 0.020 0.000 0.935 278 T HN 0.899 nan 8.240 nan 0.000 0.564 279 T N 2.357 116.939 114.554 0.047 0.000 2.849 279 T HA 0.412 4.761 4.350 -0.001 0.000 0.284 279 T C 0.209 174.943 174.700 0.057 0.000 1.004 279 T CA -0.954 61.178 62.100 0.054 0.000 1.021 279 T CB 0.900 69.798 68.868 0.049 0.000 1.013 279 T HN 0.456 nan 8.240 nan 0.000 0.527 280 Q N 0.160 119.996 119.800 0.060 0.000 2.212 280 Q HA 0.298 4.637 4.340 -0.001 0.000 0.238 280 Q C -0.453 175.582 176.000 0.058 0.000 0.955 280 Q CA -0.677 55.164 55.803 0.064 0.000 0.906 280 Q CB 0.607 29.381 28.738 0.060 0.000 1.215 280 Q HN 0.833 nan 8.270 nan 0.000 0.478 281 D N -1.277 119.159 120.400 0.060 0.000 2.947 281 D HA -0.194 4.446 4.640 -0.001 0.000 0.224 281 D C -0.323 176.006 176.300 0.049 0.000 1.132 281 D CA 1.033 55.063 54.000 0.050 0.000 0.801 281 D CB -1.359 39.465 40.800 0.040 0.000 1.097 281 D HN 0.578 nan 8.370 nan 0.000 0.431 282 A N 0.206 123.062 122.820 0.060 0.000 2.713 282 A HA 0.415 4.734 4.320 -0.001 0.000 0.212 282 A C 1.458 179.079 177.584 0.062 0.000 2.263 282 A CA 0.225 52.295 52.037 0.055 0.000 1.645 282 A CB 0.446 19.479 19.000 0.055 0.000 1.159 282 A HN 0.053 nan 8.150 nan 0.000 0.394 283 E N -0.857 119.391 120.200 0.079 0.000 2.485 283 E HA 0.265 4.614 4.350 -0.001 0.000 0.213 283 E C -0.800 175.884 176.600 0.140 0.000 0.923 283 E CA -0.081 56.370 56.400 0.086 0.000 1.054 283 E CB 1.123 30.864 29.700 0.068 0.000 1.077 283 E HN 0.256 nan 8.360 nan 0.000 0.509 284 V N 1.958 121.984 119.914 0.188 0.000 2.532 284 V HA 0.157 4.277 4.120 -0.001 0.000 0.295 284 V C -0.292 175.966 176.094 0.274 0.000 1.041 284 V CA -0.792 61.694 62.300 0.309 0.000 0.926 284 V CB 1.605 33.646 31.823 0.363 0.000 0.992 284 V HN 0.000 nan 8.190 nan 0.000 0.457 285 D N 2.673 123.289 120.400 0.359 0.000 2.500 285 D HA 0.176 4.815 4.640 -0.001 0.000 0.219 285 D C 0.847 177.257 176.300 0.183 0.000 1.137 285 D CA -0.221 53.889 54.000 0.185 0.000 0.946 285 D CB 0.724 41.553 40.800 0.049 0.000 1.022 285 D HN 0.505 nan 8.370 nan 0.000 0.518 286 D N 2.404 122.896 120.400 0.154 0.000 2.149 286 D HA -0.181 4.459 4.640 -0.001 0.000 0.198 286 D C 1.739 178.030 176.300 -0.015 0.000 0.990 286 D CA 0.999 55.075 54.000 0.127 0.000 0.839 286 D CB 0.157 41.042 40.800 0.141 0.000 0.948 286 D HN 0.524 nan 8.370 nan 0.000 0.460 287 A N 1.269 124.066 122.820 -0.039 0.000 1.877 287 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 287 A C 2.119 179.591 177.584 -0.187 0.000 1.186 287 A CA 1.721 53.709 52.037 -0.083 0.000 0.620 287 A CB -0.496 18.468 19.000 -0.059 0.000 0.822 287 A HN 0.156 nan 8.150 nan 0.000 0.443 288 K N -2.011 118.196 120.400 -0.323 0.000 2.211 288 K HA -0.137 4.183 4.320 -0.001 0.000 0.203 288 K C 1.301 177.483 176.600 -0.697 0.000 1.050 288 K CA 1.475 57.439 56.287 -0.539 0.000 0.945 288 K CB -0.175 31.868 32.500 -0.761 0.000 0.732 288 K HN 0.594 nan 8.250 nan 0.000 0.451 289 Y N -1.005 119.080 120.300 -0.358 0.000 2.507 289 Y HA 0.270 4.819 4.550 -0.001 0.000 0.263 289 Y C 1.226 176.788 175.900 -0.565 0.000 1.093 289 Y CA 0.263 57.964 58.100 -0.664 0.000 1.285 289 Y CB 0.837 38.400 38.460 -1.495 0.000 1.115 289 Y HN 0.195 nan 8.280 nan 0.000 0.533 290 G N 0.220 108.891 108.800 -0.215 0.000 2.204 290 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.244 290 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.244 290 G C -0.510 174.493 174.900 0.172 0.000 1.062 290 G CA -0.487 44.601 45.100 -0.020 0.000 0.798 290 G HN 0.051 nan 8.290 nan 0.000 0.496 291 F N -0.798 119.168 119.950 0.027 0.000 2.432 291 F HA 0.768 5.294 4.527 -0.001 0.000 0.329 291 F C 0.622 176.389 175.800 -0.057 0.000 1.076 291 F CA -2.148 55.830 58.000 -0.037 0.000 1.018 291 F CB 1.945 40.909 39.000 -0.060 0.000 1.201 291 F HN -0.015 nan 8.300 nan 0.000 0.489 292 V N 1.639 121.589 119.914 0.060 0.000 2.581 292 V HA 0.738 4.858 4.120 -0.001 0.000 0.303 292 V C -0.263 175.738 176.094 -0.156 0.000 1.041 292 V CA -1.085 61.163 62.300 -0.087 0.000 0.907 292 V CB 1.683 33.353 31.823 -0.254 0.000 0.994 292 V HN 0.882 nan 8.190 nan 0.000 0.442 293 A N 2.627 125.389 122.820 -0.097 0.000 2.274 293 A HA 0.526 4.845 4.320 -0.001 0.000 0.309 293 A C 1.132 178.665 177.584 -0.085 0.000 1.226 293 A CA 0.223 52.223 52.037 -0.061 0.000 0.853 293 A CB 0.856 19.869 19.000 0.023 0.000 1.146 293 A HN 1.139 nan 8.150 nan 0.000 0.518 294 S N 2.654 118.310 115.700 -0.073 0.000 2.453 294 S HA 0.324 4.793 4.470 -0.001 0.000 0.231 294 S C 1.350 176.090 174.600 0.233 0.000 1.005 294 S CA 0.966 59.221 58.200 0.091 0.000 0.949 294 S CB -0.835 62.434 63.200 0.116 0.000 0.774 294 S HN 2.598 nan 8.310 nan 0.000 0.510 295 G N 1.388 110.273 108.800 0.141 0.000 2.512 295 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.254 295 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.254 295 G C 0.710 175.684 174.900 0.124 0.000 1.199 295 G CA 0.908 46.094 45.100 0.144 0.000 0.941 295 G HN 1.113 nan 8.290 nan 0.000 0.569 296 T N -0.304 114.330 114.554 0.133 0.000 3.160 296 T HA 0.349 4.699 4.350 -0.001 0.000 0.257 296 T C 1.348 176.093 174.700 0.075 0.000 1.147 296 T CA 0.985 63.148 62.100 0.105 0.000 1.064 296 T CB -0.233 68.731 68.868 0.159 0.000 0.949 296 T HN 0.632 nan 8.240 nan 0.000 0.526 297 L N 3.807 125.087 121.223 0.096 0.000 2.456 297 L HA 0.261 4.601 4.340 -0.001 0.000 0.277 297 L C 0.566 177.488 176.870 0.088 0.000 1.124 297 L CA -0.771 54.109 54.840 0.066 0.000 0.880 297 L CB -0.281 41.870 42.059 0.152 0.000 1.192 297 L HN 0.392 nan 8.230 nan 0.000 0.463 298 N N 4.598 123.329 118.700 0.052 0.000 2.297 298 N HA 0.094 4.833 4.740 -0.001 0.000 0.232 298 N C -2.024 173.548 175.510 0.103 0.000 1.311 298 N CA -1.168 51.924 53.050 0.069 0.000 0.897 298 N CB 0.050 38.570 38.487 0.056 0.000 1.137 298 N HN 0.121 nan 8.380 nan 0.000 0.449 299 P HA -0.332 nan 4.420 nan 0.000 0.218 299 P C 1.348 178.739 177.300 0.151 0.000 1.165 299 P CA 2.243 65.416 63.100 0.121 0.000 0.922 299 P CB -0.102 31.673 31.700 0.126 0.000 0.794 300 Q N -0.469 119.421 119.800 0.151 0.000 2.170 300 Q HA -0.163 4.177 4.340 -0.001 0.000 0.203 300 Q C 1.618 177.756 176.000 0.231 0.000 0.976 300 Q CA 1.573 57.487 55.803 0.185 0.000 0.858 300 Q CB -0.946 27.895 28.738 0.173 0.000 0.907 300 Q HN 0.272 nan 8.270 nan 0.000 0.433 301 K N 1.045 121.557 120.400 0.187 0.000 2.103 301 K HA 0.110 4.429 4.320 -0.001 0.000 0.204 301 K C 2.208 178.990 176.600 0.304 0.000 1.052 301 K CA 1.101 57.509 56.287 0.202 0.000 0.945 301 K CB -0.355 32.080 32.500 -0.109 0.000 0.722 301 K HN 0.304 nan 8.250 nan 0.000 0.443 302 A N 1.944 124.927 122.820 0.273 0.000 1.972 302 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 302 A C 2.239 180.065 177.584 0.403 0.000 1.169 302 A CA 1.460 53.753 52.037 0.427 0.000 0.635 302 A CB -0.445 18.781 19.000 0.376 0.000 0.810 302 A HN 0.279 nan 8.150 nan 0.000 0.446 303 R N -0.311 120.368 120.500 0.297 0.000 2.115 303 R HA -0.057 4.282 4.340 -0.001 0.000 0.230 303 R C 1.796 178.252 176.300 0.259 0.000 1.111 303 R CA 1.535 57.794 56.100 0.265 0.000 0.976 303 R CB -0.362 30.078 30.300 0.233 0.000 0.870 303 R HN 0.293 nan 8.270 nan 0.000 0.445 304 V N 1.502 121.581 119.914 0.275 0.000 2.237 304 V HA -0.258 3.861 4.120 -0.001 0.000 0.245 304 V C 2.301 178.367 176.094 -0.047 0.000 1.046 304 V CA 1.697 64.099 62.300 0.169 0.000 1.007 304 V CB -0.560 31.319 31.823 0.094 0.000 0.638 304 V HN 0.337 nan 8.190 nan 0.000 0.445 305 L N -0.571 120.604 121.223 -0.079 0.000 2.083 305 L HA -0.111 4.228 4.340 -0.001 0.000 0.209 305 L C 2.120 178.872 176.870 -0.197 0.000 1.083 305 L CA 1.703 56.335 54.840 -0.346 0.000 0.752 305 L CB -0.685 41.069 42.059 -0.508 0.000 0.899 305 L HN 0.285 nan 8.230 nan 0.000 0.433 306 L N -0.579 120.733 121.223 0.148 0.000 1.994 306 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 306 L C 2.525 179.460 176.870 0.108 0.000 1.071 306 L CA 1.830 56.839 54.840 0.280 0.000 0.745 306 L CB -0.783 41.482 42.059 0.344 0.000 0.892 306 L HN 0.394 nan 8.230 nan 0.000 0.431 307 Q N -0.779 119.071 119.800 0.084 0.000 2.096 307 Q HA -0.253 4.086 4.340 -0.001 0.000 0.208 307 Q C 2.264 178.249 176.000 -0.025 0.000 0.993 307 Q CA 2.300 58.138 55.803 0.060 0.000 0.862 307 Q CB -0.353 28.456 28.738 0.119 0.000 0.915 307 Q HN 0.545 nan 8.270 nan 0.000 0.416 308 L N -0.384 120.721 121.223 -0.197 0.000 2.093 308 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 308 L C 2.484 179.180 176.870 -0.291 0.000 1.085 308 L CA 0.756 55.322 54.840 -0.456 0.000 0.755 308 L CB -0.567 40.754 42.059 -1.230 0.000 0.904 308 L HN 0.208 nan 8.230 nan 0.000 0.435 309 A N 0.171 122.879 122.820 -0.186 0.000 1.933 309 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 309 A C 2.169 179.829 177.584 0.127 0.000 1.175 309 A CA 1.300 53.401 52.037 0.107 0.000 0.628 309 A CB -0.651 18.458 19.000 0.181 0.000 0.814 309 A HN 0.381 nan 8.150 nan 0.000 0.444 310 L N 0.330 121.602 121.223 0.081 0.000 2.551 310 L HA -0.084 4.255 4.340 -0.001 0.000 0.228 310 L C 2.535 179.447 176.870 0.069 0.000 1.153 310 L CA 1.297 56.186 54.840 0.081 0.000 0.851 310 L CB -0.369 41.733 42.059 0.072 0.000 0.959 310 L HN 0.663 nan 8.230 nan 0.000 0.451 311 T N -5.072 109.526 114.554 0.073 0.000 3.054 311 T HA -0.039 4.311 4.350 -0.001 0.000 0.259 311 T C 1.721 176.475 174.700 0.090 0.000 1.092 311 T CA 0.257 62.403 62.100 0.077 0.000 1.121 311 T CB 0.136 69.055 68.868 0.085 0.000 0.912 311 T HN 0.190 nan 8.240 nan 0.000 0.489 312 Q N 0.494 120.368 119.800 0.123 0.000 2.349 312 Q HA 0.309 4.648 4.340 -0.001 0.000 0.209 312 Q C 0.960 177.008 176.000 0.080 0.000 0.920 312 Q CA 0.725 56.587 55.803 0.098 0.000 0.901 312 Q CB 0.730 29.541 28.738 0.123 0.000 1.021 312 Q HN 0.561 nan 8.270 nan 0.000 0.519 313 T N -1.210 113.400 114.554 0.095 0.000 2.749 313 T HA 0.369 4.719 4.350 -0.001 0.000 0.310 313 T C -0.697 174.055 174.700 0.086 0.000 1.496 313 T CA -0.479 61.671 62.100 0.083 0.000 1.006 313 T CB 1.381 70.303 68.868 0.090 0.000 1.457 313 T HN -0.112 nan 8.240 nan 0.000 0.497 314 K N 0.080 120.525 120.400 0.075 0.000 2.450 314 K HA 0.201 4.520 4.320 -0.001 0.000 0.206 314 K C -0.535 176.111 176.600 0.076 0.000 1.148 314 K CA -0.198 56.133 56.287 0.073 0.000 1.014 314 K CB 0.477 33.012 32.500 0.058 0.000 0.966 314 K HN 0.502 nan 8.250 nan 0.000 0.566 315 D N 2.656 123.100 120.400 0.074 0.000 2.346 315 D HA 0.011 4.651 4.640 -0.001 0.000 0.260 315 D C -1.392 174.959 176.300 0.084 0.000 1.252 315 D CA -1.933 52.109 54.000 0.070 0.000 0.895 315 D CB 1.245 42.082 40.800 0.061 0.000 1.097 315 D HN -0.070 nan 8.370 nan 0.000 0.489 316 P HA -0.257 nan 4.420 nan 0.000 0.216 316 P C 1.221 178.573 177.300 0.086 0.000 1.150 316 P CA 0.982 64.134 63.100 0.085 0.000 0.843 316 P CB 0.353 32.100 31.700 0.078 0.000 0.787 317 Q N 0.559 120.402 119.800 0.071 0.000 2.124 317 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 317 Q C 2.329 178.383 176.000 0.091 0.000 0.977 317 Q CA 1.819 57.664 55.803 0.069 0.000 0.850 317 Q CB -0.824 27.944 28.738 0.049 0.000 0.901 317 Q HN 0.399 nan 8.270 nan 0.000 0.429 318 Q N -0.781 119.078 119.800 0.098 0.000 2.096 318 Q HA 0.021 4.360 4.340 -0.001 0.000 0.197 318 Q C 2.237 178.341 176.000 0.174 0.000 0.964 318 Q CA 1.054 56.927 55.803 0.117 0.000 0.838 318 Q CB 0.033 28.831 28.738 0.099 0.000 0.906 318 Q HN 0.388 nan 8.270 nan 0.000 0.444 319 I N 0.910 121.594 120.570 0.190 0.000 2.264 319 I HA -0.310 3.860 4.170 -0.001 0.000 0.248 319 I C 2.516 178.854 176.117 0.367 0.000 1.111 319 I CA 1.173 62.645 61.300 0.287 0.000 1.382 319 I CB -0.157 37.987 38.000 0.240 0.000 1.060 319 I HN 0.227 nan 8.210 nan 0.000 0.418 320 Q N 0.977 120.913 119.800 0.226 0.000 2.167 320 Q HA -0.247 4.092 4.340 -0.001 0.000 0.202 320 Q C 2.166 178.309 176.000 0.238 0.000 0.970 320 Q CA 1.566 57.493 55.803 0.208 0.000 0.855 320 Q CB -0.300 28.507 28.738 0.116 0.000 0.911 320 Q HN 0.486 nan 8.270 nan 0.000 0.438 321 Q N 0.185 120.104 119.800 0.198 0.000 2.119 321 Q HA -0.130 4.209 4.340 -0.001 0.000 0.201 321 Q C 1.963 178.092 176.000 0.214 0.000 0.972 321 Q CA 1.503 57.403 55.803 0.161 0.000 0.847 321 Q CB -0.257 28.553 28.738 0.120 0.000 0.903 321 Q HN 0.610 nan 8.270 nan 0.000 0.433 322 I N 0.226 120.978 120.570 0.303 0.000 2.142 322 I HA -0.239 3.930 4.170 -0.001 0.000 0.240 322 I C 1.873 178.190 176.117 0.334 0.000 1.078 322 I CA 1.118 62.655 61.300 0.394 0.000 1.343 322 I CB -0.427 37.794 38.000 0.370 0.000 1.046 322 I HN 0.044 nan 8.210 nan 0.000 0.405 323 F N 1.161 121.242 119.950 0.218 0.000 2.664 323 F HA -0.151 4.376 4.527 -0.001 0.000 0.297 323 F C 1.727 177.603 175.800 0.127 0.000 1.164 323 F CA 1.288 59.396 58.000 0.180 0.000 1.472 323 F CB -0.792 38.292 39.000 0.139 0.000 1.108 323 F HN 0.204 nan 8.300 nan 0.000 0.596 324 N N -1.801 117.030 118.700 0.219 0.000 2.227 324 N HA 0.027 4.766 4.740 -0.001 0.000 0.196 324 N C 1.536 177.031 175.510 -0.025 0.000 1.142 324 N CA -0.006 53.105 53.050 0.101 0.000 0.887 324 N CB 0.246 38.786 38.487 0.088 0.000 1.022 324 N HN 0.287 nan 8.380 nan 0.000 0.500 325 Q N -0.430 119.305 119.800 -0.108 0.000 2.387 325 Q HA 0.111 4.450 4.340 -0.001 0.000 0.212 325 Q C -0.158 175.436 176.000 -0.677 0.000 0.925 325 Q CA 0.716 56.240 55.803 -0.465 0.000 0.901 325 Q CB 0.518 28.814 28.738 -0.736 0.000 1.020 325 Q HN 0.284 nan 8.270 nan 0.000 0.545 326 Y N 0.000 120.319 120.300 0.031 0.000 2.660 326 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 326 Y CA 0.000 58.135 58.100 0.059 0.000 1.940 326 Y CB 0.000 38.520 38.460 0.100 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758