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 1jja_1_D DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GTIAGXXXXX XXXXXXXXXX XXXXLVNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGTE 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 0.000 176.849 176.870 -0.034 0.000 1.165 1 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 1 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 2 P HA 0.146 nan 4.420 nan 0.000 0.269 2 P C -1.049 176.213 177.300 -0.064 0.000 1.215 2 P CA -0.308 62.759 63.100 -0.054 0.000 0.780 2 P CB 0.447 32.112 31.700 -0.059 0.000 0.898 3 N N 2.162 120.816 118.700 -0.077 0.000 2.438 3 N HA 0.336 5.076 4.740 -0.000 0.000 0.282 3 N C -0.559 174.876 175.510 -0.125 0.000 1.037 3 N CA -0.110 52.886 53.050 -0.089 0.000 0.942 3 N CB 0.769 39.202 38.487 -0.090 0.000 1.136 3 N HN 0.229 nan 8.380 nan 0.000 0.481 4 I N 1.414 121.913 120.570 -0.118 0.000 2.498 4 I HA 0.241 4.410 4.170 -0.000 0.000 0.290 4 I C 0.034 176.072 176.117 -0.131 0.000 1.032 4 I CA -0.448 60.767 61.300 -0.142 0.000 1.073 4 I CB 1.768 39.706 38.000 -0.103 0.000 1.251 4 I HN 0.213 nan 8.210 nan 0.000 0.426 5 T N 6.769 121.210 114.554 -0.189 0.000 2.749 5 T HA 0.580 4.930 4.350 -0.000 0.000 0.287 5 T C 0.283 174.995 174.700 0.019 0.000 0.970 5 T CA -0.282 61.759 62.100 -0.098 0.000 0.980 5 T CB 1.044 69.816 68.868 -0.161 0.000 0.924 5 T HN 0.260 nan 8.240 nan 0.000 0.456 6 I N 4.212 124.803 120.570 0.035 0.000 2.297 6 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 6 I C -0.753 175.413 176.117 0.082 0.000 1.033 6 I CA -0.772 60.564 61.300 0.060 0.000 1.253 6 I CB 0.868 38.888 38.000 0.035 0.000 1.396 6 I HN 0.271 nan 8.210 nan 0.000 0.476 7 L N 7.098 128.388 121.223 0.110 0.000 2.272 7 L HA 0.465 4.805 4.340 -0.000 0.000 0.284 7 L C 0.545 177.458 176.870 0.072 0.000 1.045 7 L CA -0.107 54.793 54.840 0.100 0.000 0.842 7 L CB 0.978 43.111 42.059 0.123 0.000 1.224 7 L HN 0.607 nan 8.230 nan 0.000 0.430 8 A N 1.828 124.680 122.820 0.052 0.000 2.354 8 A HA 0.551 4.871 4.320 -0.000 0.000 0.269 8 A C 0.991 178.589 177.584 0.023 0.000 1.109 8 A CA 0.314 52.373 52.037 0.037 0.000 0.800 8 A CB 0.259 19.276 19.000 0.028 0.000 1.045 8 A HN 0.805 nan 8.150 nan 0.000 0.489 9 T N -0.965 113.591 114.554 0.003 0.000 3.043 9 T HA 0.536 4.886 4.350 -0.000 0.000 0.272 9 T C 0.676 175.339 174.700 -0.062 0.000 0.990 9 T CA 0.640 62.719 62.100 -0.034 0.000 0.897 9 T CB 0.013 68.835 68.868 -0.076 0.000 1.111 9 T HN 1.477 nan 8.240 nan 0.000 0.529 10 G N 0.051 108.829 108.800 -0.038 0.000 2.772 10 G HA2 0.609 4.569 3.960 -0.000 0.000 0.284 10 G HA3 0.609 4.569 3.960 -0.000 0.000 0.284 10 G C -0.106 174.788 174.900 -0.010 0.000 1.217 10 G CA -0.263 44.816 45.100 -0.035 0.000 0.831 10 G HN 0.403 nan 8.290 nan 0.000 0.523 11 G N -1.014 107.783 108.800 -0.004 0.000 2.667 11 G HA2 0.436 4.396 3.960 -0.000 0.000 0.250 11 G HA3 0.436 4.396 3.960 -0.000 0.000 0.250 11 G C 0.321 175.231 174.900 0.017 0.000 1.212 11 G CA 0.765 45.869 45.100 0.007 0.000 0.874 11 G HN 0.718 nan 8.290 nan 0.000 0.561 12 T N -0.759 113.807 114.554 0.020 0.000 2.913 12 T HA 0.242 4.592 4.350 -0.000 0.000 0.297 12 T C 1.626 176.346 174.700 0.034 0.000 1.029 12 T CA 0.090 62.206 62.100 0.027 0.000 1.104 12 T CB 0.275 69.159 68.868 0.026 0.000 0.964 12 T HN 0.519 nan 8.240 nan 0.000 0.532 13 I N 1.473 122.067 120.570 0.041 0.000 3.941 13 I HA 0.602 4.772 4.170 -0.000 0.000 0.321 13 I C 0.615 176.763 176.117 0.052 0.000 1.284 13 I CA -0.546 60.783 61.300 0.049 0.000 1.226 13 I CB 0.268 38.301 38.000 0.055 0.000 1.045 13 I HN 0.483 nan 8.210 nan 0.000 0.420 14 A N 1.342 124.191 122.820 0.049 0.000 2.353 14 A HA 0.788 5.107 4.320 -0.000 0.000 0.299 14 A C 0.156 177.765 177.584 0.041 0.000 1.089 14 A CA 0.017 52.085 52.037 0.052 0.000 0.736 14 A CB 0.539 19.577 19.000 0.062 0.000 1.195 14 A HN 0.808 nan 8.150 nan 0.000 0.447 36 V N 0.724 120.656 119.914 0.030 0.000 2.970 36 V HA -0.072 4.048 4.120 -0.000 0.000 0.260 36 V C 2.170 178.285 176.094 0.034 0.000 1.100 36 V CA 1.677 63.998 62.300 0.034 0.000 1.122 36 V CB -0.746 31.091 31.823 0.025 0.000 0.721 36 V HN 0.408 nan 8.190 nan 0.000 0.483 37 N N 1.141 119.858 118.700 0.028 0.000 2.135 37 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 37 N C 2.043 177.570 175.510 0.029 0.000 1.027 37 N CA 1.599 54.664 53.050 0.025 0.000 0.849 37 N CB -0.242 38.257 38.487 0.020 0.000 1.002 37 N HN 0.481 nan 8.380 nan 0.000 0.425 38 A N 0.696 123.535 122.820 0.032 0.000 1.940 38 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 38 A C 1.147 178.758 177.584 0.044 0.000 1.176 38 A CA 1.197 53.255 52.037 0.035 0.000 0.631 38 A CB -0.049 18.974 19.000 0.038 0.000 0.814 38 A HN 0.105 nan 8.150 nan 0.000 0.446 39 V N 0.524 120.471 119.914 0.056 0.000 2.405 39 V HA 0.175 4.295 4.120 -0.000 0.000 0.253 39 V C -1.926 174.218 176.094 0.083 0.000 0.963 39 V CA -0.705 61.641 62.300 0.078 0.000 1.003 39 V CB 0.952 32.842 31.823 0.112 0.000 1.251 39 V HN 0.286 nan 8.190 nan 0.000 0.520 40 P HA -0.221 nan 4.420 nan 0.000 0.219 40 P C 1.155 178.503 177.300 0.080 0.000 1.144 40 P CA 1.276 64.410 63.100 0.056 0.000 0.806 40 P CB 0.482 32.205 31.700 0.037 0.000 0.771 41 Q N -0.804 119.063 119.800 0.111 0.000 2.226 41 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 41 Q C 2.098 178.252 176.000 0.257 0.000 0.975 41 Q CA 0.822 56.733 55.803 0.179 0.000 0.866 41 Q CB -1.018 27.806 28.738 0.144 0.000 0.915 41 Q HN 0.150 nan 8.270 nan 0.000 0.440 42 L N 0.948 122.296 121.223 0.209 0.000 2.081 42 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 42 L C 1.649 178.546 176.870 0.043 0.000 1.080 42 L CA 1.820 56.721 54.840 0.101 0.000 0.754 42 L CB -0.578 41.519 42.059 0.065 0.000 0.893 42 L HN 0.197 nan 8.230 nan 0.000 0.433 43 K N -0.675 119.757 120.400 0.054 0.000 2.360 43 K HA -0.130 4.190 4.320 -0.000 0.000 0.201 43 K C 1.028 177.645 176.600 0.028 0.000 1.046 43 K CA 1.018 57.323 56.287 0.030 0.000 0.945 43 K CB -0.136 32.381 32.500 0.030 0.000 0.750 43 K HN 0.416 nan 8.250 nan 0.000 0.464 44 D N 0.543 120.975 120.400 0.052 0.000 2.340 44 D HA 0.016 4.656 4.640 -0.000 0.000 0.220 44 D C 1.568 177.881 176.300 0.022 0.000 1.039 44 D CA 0.663 54.691 54.000 0.048 0.000 0.866 44 D CB 0.362 41.211 40.800 0.082 0.000 0.913 44 D HN 0.411 nan 8.370 nan 0.000 0.523 45 I N -3.786 116.775 120.570 -0.014 0.000 4.471 45 I HA 0.492 4.662 4.170 -0.000 0.000 0.326 45 I C 0.591 176.667 176.117 -0.068 0.000 1.300 45 I CA -0.354 60.907 61.300 -0.064 0.000 1.237 45 I CB 0.740 38.637 38.000 -0.172 0.000 1.195 45 I HN -0.188 nan 8.210 nan 0.000 0.427 46 A N 1.007 123.793 122.820 -0.057 0.000 2.586 46 A HA 0.565 4.885 4.320 -0.000 0.000 0.290 46 A C -1.600 175.960 177.584 -0.041 0.000 1.086 46 A CA -0.668 51.336 52.037 -0.056 0.000 0.665 46 A CB 0.768 19.722 19.000 -0.077 0.000 1.279 46 A HN 0.123 nan 8.150 nan 0.000 0.423 47 N N 0.658 119.332 118.700 -0.043 0.000 2.415 47 N HA 0.425 5.165 4.740 -0.000 0.000 0.246 47 N C -0.999 174.486 175.510 -0.042 0.000 1.078 47 N CA 0.087 53.115 53.050 -0.036 0.000 0.942 47 N CB 1.350 39.815 38.487 -0.036 0.000 1.140 47 N HN 0.375 nan 8.380 nan 0.000 0.501 48 V N 2.923 122.819 119.914 -0.030 0.000 2.370 48 V HA 0.326 4.446 4.120 -0.000 0.000 0.283 48 V C 0.356 176.438 176.094 -0.020 0.000 1.023 48 V CA -0.685 61.597 62.300 -0.029 0.000 0.857 48 V CB 1.366 33.176 31.823 -0.021 0.000 0.985 48 V HN 0.517 nan 8.190 nan 0.000 0.443 49 K N 3.753 124.137 120.400 -0.026 0.000 2.318 49 K HA 0.859 5.179 4.320 -0.000 0.000 0.249 49 K C -0.371 176.227 176.600 -0.003 0.000 0.942 49 K CA -0.481 55.797 56.287 -0.015 0.000 0.808 49 K CB 2.399 34.884 32.500 -0.024 0.000 1.189 49 K HN 0.792 nan 8.250 nan 0.000 0.428 50 G N 1.982 110.787 108.800 0.009 0.000 2.612 50 G HA2 0.508 4.468 3.960 -0.000 0.000 0.298 50 G HA3 0.508 4.468 3.960 -0.000 0.000 0.298 50 G C -1.781 173.135 174.900 0.027 0.000 1.336 50 G CA -0.838 44.275 45.100 0.022 0.000 0.953 50 G HN 0.685 nan 8.290 nan 0.000 0.482 51 E N 0.587 120.810 120.200 0.038 0.000 2.291 51 E HA 0.314 4.664 4.350 -0.000 0.000 0.276 51 E C -1.061 175.561 176.600 0.037 0.000 0.896 51 E CA -1.051 55.371 56.400 0.036 0.000 0.774 51 E CB 2.384 32.109 29.700 0.041 0.000 1.227 51 E HN 0.332 nan 8.360 nan 0.000 0.413 52 Q N 2.286 122.103 119.800 0.027 0.000 2.300 52 Q HA 0.093 4.433 4.340 -0.000 0.000 0.262 52 Q C -0.092 175.921 176.000 0.022 0.000 1.109 52 Q CA 0.185 56.002 55.803 0.022 0.000 0.905 52 Q CB 1.134 29.881 28.738 0.015 0.000 1.280 52 Q HN 0.641 nan 8.270 nan 0.000 0.426 53 V N 4.289 124.219 119.914 0.026 0.000 2.649 53 V HA 0.044 4.164 4.120 -0.000 0.000 0.248 53 V C 0.468 176.570 176.094 0.013 0.000 1.054 53 V CA 1.327 63.642 62.300 0.025 0.000 1.073 53 V CB 0.314 32.157 31.823 0.034 0.000 0.699 53 V HN 0.729 nan 8.190 nan 0.000 0.463 54 V N -2.779 117.138 119.914 0.004 0.000 3.258 54 V HA 0.620 4.740 4.120 -0.000 0.000 0.298 54 V C -1.461 174.623 176.094 -0.017 0.000 1.489 54 V CA -1.135 61.160 62.300 -0.008 0.000 1.062 54 V CB 2.058 33.872 31.823 -0.015 0.000 1.116 54 V HN 0.164 nan 8.190 nan 0.000 0.464 55 N N 1.557 120.242 118.700 -0.025 0.000 2.621 55 N HA 0.691 5.430 4.740 -0.000 0.000 0.271 55 N C -1.140 174.348 175.510 -0.037 0.000 1.181 55 N CA -0.407 52.627 53.050 -0.028 0.000 0.805 55 N CB 0.992 39.470 38.487 -0.016 0.000 1.351 55 N HN 1.149 nan 8.380 nan 0.000 0.539 56 I N -0.823 119.715 120.570 -0.053 0.000 3.102 56 I HA 0.779 4.949 4.170 -0.000 0.000 0.310 56 I C 0.299 176.377 176.117 -0.065 0.000 1.246 56 I CA -0.957 60.309 61.300 -0.057 0.000 0.979 56 I CB 1.082 39.042 38.000 -0.066 0.000 1.267 56 I HN 0.322 nan 8.210 nan 0.000 0.451 57 G N 1.064 109.834 108.800 -0.051 0.000 2.594 57 G HA2 0.307 4.267 3.960 -0.000 0.000 0.243 57 G HA3 0.307 4.267 3.960 -0.000 0.000 0.243 57 G C 0.806 175.670 174.900 -0.060 0.000 1.229 57 G CA 0.242 45.317 45.100 -0.042 0.000 0.843 57 G HN 1.070 nan 8.290 nan 0.000 0.578 58 S N -0.058 115.619 115.700 -0.039 0.000 2.522 58 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 58 S C 1.853 176.466 174.600 0.022 0.000 0.986 58 S CA 1.147 59.333 58.200 -0.023 0.000 0.929 58 S CB -0.038 63.215 63.200 0.088 0.000 0.769 58 S HN 0.716 nan 8.310 nan 0.000 0.529 59 Q N 0.854 120.659 119.800 0.009 0.000 2.488 59 Q HA 0.006 4.346 4.340 -0.000 0.000 0.211 59 Q C -0.159 175.823 176.000 -0.030 0.000 0.967 59 Q CA 0.993 56.798 55.803 0.003 0.000 0.926 59 Q CB -0.420 28.318 28.738 0.000 0.000 0.992 59 Q HN 0.485 nan 8.270 nan 0.000 0.506 60 D N 0.642 121.011 120.400 -0.050 0.000 2.462 60 D HA 0.143 4.783 4.640 -0.000 0.000 0.221 60 D C -0.075 176.155 176.300 -0.116 0.000 1.173 60 D CA -0.359 53.595 54.000 -0.077 0.000 0.831 60 D CB 0.083 40.843 40.800 -0.067 0.000 1.001 60 D HN 0.204 nan 8.370 nan 0.000 0.499 61 M N 2.150 121.679 119.600 -0.119 0.000 2.250 61 M HA 0.032 4.512 4.480 -0.000 0.000 0.337 61 M C -0.062 176.023 176.300 -0.358 0.000 1.161 61 M CA 0.253 55.440 55.300 -0.189 0.000 1.088 61 M CB 0.191 32.741 32.600 -0.084 0.000 1.639 61 M HN 0.016 nan 8.290 nan 0.000 0.447 62 N N 1.436 119.860 118.700 -0.461 0.000 3.102 62 N HA 0.483 5.223 4.740 -0.000 0.000 0.299 62 N C -0.529 174.538 175.510 -0.738 0.000 1.482 62 N CA -0.785 51.930 53.050 -0.559 0.000 0.785 62 N CB 0.327 38.630 38.487 -0.307 0.000 1.680 62 N HN 0.496 nan 8.380 nan 0.000 0.594 63 D N -0.651 119.432 120.400 -0.527 0.000 2.117 63 D HA -0.092 4.547 4.640 -0.000 0.000 0.197 63 D C 0.971 177.174 176.300 -0.162 0.000 0.987 63 D CA 1.100 54.897 54.000 -0.339 0.000 0.829 63 D CB -0.310 40.384 40.800 -0.177 0.000 0.961 63 D HN 0.422 nan 8.370 nan 0.000 0.460 64 N N 0.371 118.984 118.700 -0.146 0.000 2.025 64 N HA -0.123 4.617 4.740 -0.000 0.000 0.194 64 N C 2.061 177.553 175.510 -0.029 0.000 1.044 64 N CA 0.819 53.829 53.050 -0.068 0.000 0.851 64 N CB -0.529 37.917 38.487 -0.069 0.000 1.036 64 N HN 0.083 nan 8.380 nan 0.000 0.422 65 V N 0.392 120.271 119.914 -0.059 0.000 2.343 65 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 65 V C 2.157 178.323 176.094 0.120 0.000 1.051 65 V CA 1.211 63.515 62.300 0.007 0.000 1.036 65 V CB -0.587 31.221 31.823 -0.026 0.000 0.654 65 V HN 0.312 nan 8.190 nan 0.000 0.451 66 W N 0.266 121.475 121.300 -0.153 0.000 2.311 66 W HA -0.151 4.508 4.660 -0.000 0.000 0.326 66 W C 2.382 178.879 176.519 -0.037 0.000 1.239 66 W CA 1.262 58.457 57.345 -0.250 0.000 1.258 66 W CB -1.448 27.536 29.460 -0.793 0.000 1.165 66 W HN 0.183 nan 8.180 nan 0.000 0.466 67 L N -0.481 120.864 121.223 0.204 0.000 2.013 67 L HA -0.304 4.036 4.340 -0.000 0.000 0.212 67 L C 2.337 179.297 176.870 0.149 0.000 1.073 67 L CA 2.083 57.053 54.840 0.215 0.000 0.753 67 L CB -1.534 40.608 42.059 0.138 0.000 0.890 67 L HN -0.041 nan 8.230 nan 0.000 0.432 68 T N 0.127 114.742 114.554 0.102 0.000 2.684 68 T HA -0.206 4.143 4.350 -0.000 0.000 0.267 68 T C 1.943 176.683 174.700 0.067 0.000 1.036 68 T CA 1.421 63.562 62.100 0.069 0.000 1.148 68 T CB -0.290 68.606 68.868 0.048 0.000 0.863 68 T HN 0.198 nan 8.240 nan 0.000 0.436 69 L N 0.501 121.780 121.223 0.094 0.000 2.027 69 L HA -0.059 4.281 4.340 -0.000 0.000 0.206 69 L C 3.082 179.962 176.870 0.017 0.000 1.074 69 L CA 1.235 56.112 54.840 0.061 0.000 0.745 69 L CB -0.689 41.429 42.059 0.099 0.000 0.898 69 L HN 0.250 nan 8.230 nan 0.000 0.433 70 A N 0.028 122.894 122.820 0.076 0.000 1.908 70 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 70 A C 2.304 179.868 177.584 -0.034 0.000 1.181 70 A CA 1.780 53.813 52.037 -0.006 0.000 0.627 70 A CB -0.381 18.630 19.000 0.018 0.000 0.818 70 A HN 0.301 nan 8.150 nan 0.000 0.445 71 K N -0.437 119.972 120.400 0.015 0.000 1.991 71 K HA -0.229 4.090 4.320 -0.000 0.000 0.212 71 K C 2.243 178.832 176.600 -0.017 0.000 1.049 71 K CA 1.908 58.198 56.287 0.004 0.000 0.932 71 K CB -0.202 32.314 32.500 0.026 0.000 0.717 71 K HN 0.382 nan 8.250 nan 0.000 0.441 72 K N 1.551 121.942 120.400 -0.014 0.000 2.015 72 K HA -0.167 4.153 4.320 -0.000 0.000 0.216 72 K C 1.858 178.414 176.600 -0.073 0.000 1.052 72 K CA 1.656 57.933 56.287 -0.018 0.000 0.937 72 K CB -0.392 32.106 32.500 -0.003 0.000 0.719 72 K HN 0.113 nan 8.250 nan 0.000 0.446 73 I N 1.060 121.504 120.570 -0.209 0.000 2.151 73 I HA -0.352 3.817 4.170 -0.000 0.000 0.243 73 I C 1.796 177.777 176.117 -0.227 0.000 1.080 73 I CA 1.543 62.559 61.300 -0.473 0.000 1.339 73 I CB -0.761 36.892 38.000 -0.580 0.000 1.039 73 I HN 0.327 nan 8.210 nan 0.000 0.409 74 N N 0.476 119.100 118.700 -0.125 0.000 2.188 74 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 74 N C 1.824 177.333 175.510 -0.001 0.000 1.018 74 N CA 1.608 54.625 53.050 -0.055 0.000 0.858 74 N CB -0.559 37.897 38.487 -0.051 0.000 0.989 74 N HN 0.362 nan 8.380 nan 0.000 0.426 75 T N 1.796 116.354 114.554 0.007 0.000 2.588 75 T HA -0.089 4.260 4.350 -0.000 0.000 0.261 75 T C 0.725 175.468 174.700 0.072 0.000 1.069 75 T CA 1.259 63.379 62.100 0.034 0.000 1.172 75 T CB -0.369 68.518 68.868 0.031 0.000 0.863 75 T HN 0.184 nan 8.240 nan 0.000 0.408 76 D N 0.701 121.173 120.400 0.119 0.000 2.338 76 D HA 0.055 4.694 4.640 -0.000 0.000 0.239 76 D C 1.757 178.217 176.300 0.267 0.000 1.095 76 D CA -0.046 54.058 54.000 0.174 0.000 0.888 76 D CB -0.878 40.054 40.800 0.219 0.000 0.899 76 D HN 0.342 nan 8.370 nan 0.000 0.525 77 c N 0.389 119.144 118.600 0.258 0.000 2.403 77 c HA -0.164 4.406 4.570 -0.000 0.000 0.277 77 c C 1.887 176.071 174.090 0.157 0.000 1.248 77 c CA 0.841 57.357 56.329 0.311 0.000 1.762 77 c CB -0.360 42.257 42.510 0.178 0.000 2.014 77 c HN 0.209 nan 8.230 nan 0.000 0.486 78 D N -0.284 120.168 120.400 0.086 0.000 2.349 78 D HA 0.030 4.670 4.640 -0.000 0.000 0.215 78 D C 1.885 178.188 176.300 0.006 0.000 1.016 78 D CA 0.442 54.463 54.000 0.035 0.000 0.870 78 D CB -0.195 40.620 40.800 0.025 0.000 0.917 78 D HN 0.610 nan 8.370 nan 0.000 0.524 79 K N -0.339 120.066 120.400 0.009 0.000 2.525 79 K HA 0.021 4.341 4.320 -0.000 0.000 0.192 79 K C 0.767 177.319 176.600 -0.080 0.000 1.029 79 K CA 0.294 56.569 56.287 -0.020 0.000 1.029 79 K CB 0.605 33.108 32.500 0.005 0.000 0.814 79 K HN -0.053 nan 8.250 nan 0.000 0.503 80 T N -1.339 113.135 114.554 -0.133 0.000 2.700 80 T HA 0.064 4.414 4.350 -0.000 0.000 0.307 80 T C -0.932 173.636 174.700 -0.219 0.000 1.580 80 T CA -0.780 61.193 62.100 -0.211 0.000 0.992 80 T CB 1.329 69.988 68.868 -0.348 0.000 1.577 80 T HN -0.068 nan 8.240 nan 0.000 0.496 81 D N 0.266 120.545 120.400 -0.202 0.000 2.346 81 D HA 0.305 4.945 4.640 -0.000 0.000 0.206 81 D C 0.927 177.133 176.300 -0.156 0.000 1.001 81 D CA 0.551 54.466 54.000 -0.142 0.000 0.871 81 D CB 0.647 41.390 40.800 -0.096 0.000 0.943 81 D HN 0.812 nan 8.370 nan 0.000 0.518 82 G N 0.049 108.684 108.800 -0.275 0.000 2.556 82 G HA2 0.420 4.380 3.960 -0.000 0.000 0.294 82 G HA3 0.420 4.380 3.960 -0.000 0.000 0.294 82 G C -1.710 172.979 174.900 -0.353 0.000 1.516 82 G CA -0.883 44.095 45.100 -0.204 0.000 0.824 82 G HN -0.095 nan 8.290 nan 0.000 0.535 83 F N -0.297 119.642 119.950 -0.019 0.000 2.507 83 F HA 0.775 5.301 4.527 -0.000 0.000 0.327 83 F C 0.270 176.058 175.800 -0.020 0.000 1.068 83 F CA -1.089 56.902 58.000 -0.015 0.000 0.965 83 F CB 2.612 41.606 39.000 -0.009 0.000 1.192 83 F HN 0.274 nan 8.300 nan 0.000 0.476 84 V N 3.628 123.648 119.914 0.177 0.000 2.569 84 V HA 0.398 4.518 4.120 -0.000 0.000 0.301 84 V C -0.519 175.634 176.094 0.097 0.000 1.044 84 V CA -0.675 61.679 62.300 0.089 0.000 0.874 84 V CB 1.845 33.688 31.823 0.033 0.000 1.002 84 V HN 0.529 nan 8.190 nan 0.000 0.424 85 I N 4.582 125.197 120.570 0.076 0.000 2.328 85 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 85 I C 0.653 176.819 176.117 0.082 0.000 1.012 85 I CA -0.353 60.997 61.300 0.083 0.000 1.195 85 I CB 1.980 40.030 38.000 0.082 0.000 1.350 85 I HN 0.669 nan 8.210 nan 0.000 0.464 86 T N 2.518 117.120 114.554 0.080 0.000 2.851 86 T HA 0.298 4.648 4.350 -0.000 0.000 0.298 86 T C -0.348 174.429 174.700 0.128 0.000 0.977 86 T CA -0.235 61.914 62.100 0.082 0.000 1.126 86 T CB 1.232 70.134 68.868 0.056 0.000 0.916 86 T HN 0.557 nan 8.240 nan 0.000 0.529 87 H N 0.921 119.999 119.070 0.014 0.000 3.012 87 H HA 0.505 5.060 4.556 -0.000 0.000 0.367 87 H C 0.224 175.571 175.328 0.031 0.000 1.211 87 H CA -0.299 55.765 56.048 0.026 0.000 1.139 87 H CB 1.776 31.552 29.762 0.023 0.000 1.838 87 H HN 0.994 nan 8.280 nan 0.000 0.550 88 G N 0.096 109.003 108.800 0.178 0.000 2.606 88 G HA2 0.203 4.163 3.960 -0.000 0.000 0.252 88 G HA3 0.203 4.163 3.960 -0.000 0.000 0.252 88 G C 1.002 176.135 174.900 0.389 0.000 1.206 88 G CA 0.280 45.511 45.100 0.219 0.000 0.861 88 G HN 0.673 nan 8.290 nan 0.000 0.561 89 T N -2.019 112.706 114.554 0.284 0.000 3.035 89 T HA 0.005 4.355 4.350 -0.000 0.000 0.259 89 T C 1.763 176.676 174.700 0.355 0.000 1.078 89 T CA 1.239 63.571 62.100 0.386 0.000 1.132 89 T CB -0.088 69.041 68.868 0.435 0.000 0.900 89 T HN 0.485 nan 8.240 nan 0.000 0.480 90 E N 2.288 122.630 120.200 0.237 0.000 2.086 90 E HA -0.126 4.224 4.350 -0.000 0.000 0.200 90 E C 1.928 178.645 176.600 0.194 0.000 1.012 90 E CA 2.066 58.569 56.400 0.172 0.000 0.812 90 E CB -0.431 29.338 29.700 0.114 0.000 0.743 90 E HN 0.824 nan 8.360 nan 0.000 0.453 91 T N -3.218 111.491 114.554 0.259 0.000 3.288 91 T HA 0.272 4.622 4.350 -0.000 0.000 0.293 91 T C 1.128 175.952 174.700 0.207 0.000 1.008 91 T CA -0.127 62.122 62.100 0.249 0.000 0.929 91 T CB -0.136 68.878 68.868 0.242 0.000 1.152 91 T HN 0.050 nan 8.240 nan 0.000 0.517 92 M N 2.440 122.100 119.600 0.100 0.000 2.195 92 M HA -0.167 4.313 4.480 -0.000 0.000 0.260 92 M C 2.206 178.440 176.300 -0.111 0.000 1.066 92 M CA 2.272 57.392 55.300 -0.300 0.000 1.089 92 M CB -0.242 32.201 32.600 -0.262 0.000 1.377 92 M HN 0.519 nan 8.290 nan 0.000 0.411 93 E N -0.566 119.697 120.200 0.106 0.000 2.274 93 E HA -0.198 4.151 4.350 -0.000 0.000 0.194 93 E C 1.411 178.091 176.600 0.133 0.000 0.996 93 E CA 1.331 57.804 56.400 0.122 0.000 0.840 93 E CB -0.400 29.409 29.700 0.182 0.000 0.772 93 E HN 0.709 nan 8.360 nan 0.000 0.491 94 E N 0.894 121.206 120.200 0.188 0.000 2.021 94 E HA -0.082 4.267 4.350 -0.000 0.000 0.189 94 E C 2.157 178.853 176.600 0.159 0.000 0.980 94 E CA 1.695 58.267 56.400 0.286 0.000 0.803 94 E CB -0.089 29.892 29.700 0.468 0.000 0.766 94 E HN 0.240 nan 8.360 nan 0.000 0.449 95 T N 1.495 116.166 114.554 0.196 0.000 2.665 95 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 95 T C 2.075 176.711 174.700 -0.108 0.000 1.035 95 T CA 1.399 63.501 62.100 0.003 0.000 1.151 95 T CB -0.378 68.611 68.868 0.201 0.000 0.862 95 T HN 0.249 nan 8.240 nan 0.000 0.438 96 A N 0.636 123.410 122.820 -0.077 0.000 1.908 96 A HA -0.143 4.176 4.320 -0.000 0.000 0.218 96 A C 2.155 179.737 177.584 -0.003 0.000 1.181 96 A CA 1.676 53.677 52.037 -0.060 0.000 0.627 96 A CB -0.992 17.970 19.000 -0.064 0.000 0.818 96 A HN 0.557 nan 8.150 nan 0.000 0.445 97 Y N -0.899 119.328 120.300 -0.122 0.000 2.220 97 Y HA -0.119 4.431 4.550 -0.000 0.000 0.291 97 Y C 1.936 177.714 175.900 -0.202 0.000 1.129 97 Y CA 1.051 59.076 58.100 -0.125 0.000 1.161 97 Y CB -0.793 37.622 38.460 -0.074 0.000 0.997 97 Y HN 0.362 nan 8.280 nan 0.000 0.522 98 F N 0.148 119.760 119.950 -0.563 0.000 2.134 98 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 98 F C 1.865 177.333 175.800 -0.553 0.000 1.097 98 F CA 1.730 59.253 58.000 -0.795 0.000 1.264 98 F CB -0.475 37.726 39.000 -1.331 0.000 1.001 98 F HN -0.000 nan 8.300 nan 0.000 0.479 99 L N -0.155 120.864 121.223 -0.339 0.000 2.201 99 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 99 L C 1.870 178.563 176.870 -0.296 0.000 1.105 99 L CA 1.398 56.048 54.840 -0.317 0.000 0.775 99 L CB -0.779 41.186 42.059 -0.156 0.000 0.913 99 L HN 0.119 nan 8.230 nan 0.000 0.440 100 D N -0.205 120.053 120.400 -0.237 0.000 2.269 100 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 100 D C 1.913 178.120 176.300 -0.155 0.000 0.963 100 D CA 0.780 54.704 54.000 -0.126 0.000 0.864 100 D CB 0.346 41.154 40.800 0.014 0.000 0.936 100 D HN 0.062 nan 8.370 nan 0.000 0.505 101 L N -0.518 120.476 121.223 -0.383 0.000 2.357 101 L HA 0.145 4.485 4.340 -0.000 0.000 0.211 101 L C 2.259 178.901 176.870 -0.380 0.000 1.075 101 L CA 1.236 55.827 54.840 -0.415 0.000 0.830 101 L CB -0.411 41.198 42.059 -0.750 0.000 0.996 101 L HN 0.158 nan 8.230 nan 0.000 0.467 102 T N -5.380 108.849 114.554 -0.541 0.000 2.990 102 T HA 0.208 4.558 4.350 -0.000 0.000 0.250 102 T C 0.704 175.230 174.700 -0.290 0.000 1.041 102 T CA -0.095 61.720 62.100 -0.476 0.000 1.010 102 T CB -0.103 68.264 68.868 -0.835 0.000 1.003 102 T HN -0.137 nan 8.240 nan 0.000 0.499 103 V N 2.913 122.677 119.914 -0.250 0.000 2.614 103 V HA 0.267 4.387 4.120 -0.000 0.000 0.291 103 V C 0.913 176.943 176.094 -0.106 0.000 1.049 103 V CA -0.175 62.023 62.300 -0.169 0.000 1.038 103 V CB 1.214 32.938 31.823 -0.165 0.000 0.980 103 V HN 0.336 nan 8.190 nan 0.000 0.481 104 K N 1.789 122.141 120.400 -0.081 0.000 2.373 104 K HA 0.167 4.486 4.320 -0.000 0.000 0.200 104 K C 0.585 177.173 176.600 -0.021 0.000 1.054 104 K CA 0.022 56.281 56.287 -0.047 0.000 1.065 104 K CB 0.253 32.725 32.500 -0.046 0.000 0.886 104 K HN 0.662 nan 8.250 nan 0.000 0.546 105 c N 3.971 122.559 118.600 -0.020 0.000 2.665 105 c HA -0.023 4.547 4.570 -0.000 0.000 0.416 105 c C 1.543 175.654 174.090 0.035 0.000 1.305 105 c CA 0.228 56.572 56.329 0.025 0.000 1.903 105 c CB -0.073 42.469 42.510 0.054 0.000 2.704 105 c HN 0.586 nan 8.230 nan 0.000 0.629 106 D N 2.313 122.741 120.400 0.047 0.000 2.424 106 D HA 0.130 4.770 4.640 -0.000 0.000 0.220 106 D C 0.006 176.333 176.300 0.045 0.000 1.150 106 D CA -0.057 53.966 54.000 0.038 0.000 0.831 106 D CB 0.166 40.980 40.800 0.023 0.000 0.981 106 D HN 0.499 nan 8.370 nan 0.000 0.500 107 K N 1.128 121.576 120.400 0.079 0.000 2.156 107 K HA 0.461 4.781 4.320 -0.000 0.000 0.250 107 K C -2.644 174.017 176.600 0.103 0.000 0.955 107 K CA -2.025 54.312 56.287 0.084 0.000 0.855 107 K CB 1.577 34.139 32.500 0.104 0.000 1.101 107 K HN -0.109 nan 8.250 nan 0.000 0.434 108 P HA -0.022 nan 4.420 nan 0.000 0.264 108 P C -1.114 176.258 177.300 0.119 0.000 1.193 108 P CA -0.135 63.000 63.100 0.058 0.000 0.763 108 P CB 0.475 32.196 31.700 0.034 0.000 0.810 109 V N 5.263 125.222 119.914 0.075 0.000 2.378 109 V HA 0.260 4.380 4.120 -0.000 0.000 0.288 109 V C 0.050 176.161 176.094 0.028 0.000 1.016 109 V CA -0.539 61.810 62.300 0.082 0.000 0.840 109 V CB 1.890 33.709 31.823 -0.006 0.000 0.994 109 V HN 0.208 nan 8.190 nan 0.000 0.431 110 V N 6.172 126.112 119.914 0.043 0.000 2.448 110 V HA 0.515 4.635 4.120 -0.000 0.000 0.295 110 V C 0.052 176.140 176.094 -0.011 0.000 1.025 110 V CA -0.497 61.804 62.300 0.002 0.000 0.859 110 V CB 1.716 33.538 31.823 -0.002 0.000 0.988 110 V HN 0.794 nan 8.190 nan 0.000 0.431 111 M N 5.417 124.987 119.600 -0.050 0.000 2.318 111 M HA 0.797 5.277 4.480 -0.000 0.000 0.347 111 M C -0.743 175.501 176.300 -0.095 0.000 1.175 111 M CA -0.745 54.516 55.300 -0.065 0.000 1.075 111 M CB 1.917 34.448 32.600 -0.114 0.000 1.614 111 M HN 0.574 nan 8.290 nan 0.000 0.456 112 V N -0.712 119.166 119.914 -0.062 0.000 3.120 112 V HA 1.063 5.183 4.120 -0.000 0.000 0.303 112 V C -0.542 175.537 176.094 -0.026 0.000 1.238 112 V CA -0.632 61.627 62.300 -0.069 0.000 1.008 112 V CB 1.351 33.154 31.823 -0.033 0.000 1.064 112 V HN 1.034 nan 8.190 nan 0.000 0.434 113 G N 0.401 109.183 108.800 -0.030 0.000 2.870 113 G HA2 1.010 4.970 3.960 -0.000 0.000 0.299 113 G HA3 1.010 4.970 3.960 -0.000 0.000 0.299 113 G C -1.190 173.749 174.900 0.064 0.000 1.324 113 G CA -0.349 44.773 45.100 0.036 0.000 0.808 113 G HN 1.864 nan 8.290 nan 0.000 0.535 114 A N -0.796 122.083 122.820 0.098 0.000 2.455 114 A HA 0.617 4.936 4.320 -0.000 0.000 0.300 114 A C 0.420 178.079 177.584 0.124 0.000 1.040 114 A CA -0.508 51.593 52.037 0.106 0.000 0.697 114 A CB 1.730 20.781 19.000 0.084 0.000 1.265 114 A HN 0.457 nan 8.150 nan 0.000 0.407 115 M N 0.588 120.265 119.600 0.128 0.000 2.388 115 M HA 0.123 4.603 4.480 -0.000 0.000 0.265 115 M C 0.781 177.128 176.300 0.079 0.000 1.088 115 M CA 1.252 56.620 55.300 0.113 0.000 1.134 115 M CB -0.707 31.957 32.600 0.106 0.000 1.384 115 M HN 0.693 nan 8.290 nan 0.000 0.447 116 R N 0.209 120.753 120.500 0.072 0.000 2.589 116 R HA 0.400 4.740 4.340 -0.000 0.000 0.293 116 R C -2.349 173.981 176.300 0.051 0.000 0.963 116 R CA -1.784 54.349 56.100 0.055 0.000 0.905 116 R CB 0.732 31.062 30.300 0.049 0.000 1.144 116 R HN -0.071 nan 8.270 nan 0.000 0.459 117 P HA -0.065 nan 4.420 nan 0.000 0.265 117 P C 0.499 177.820 177.300 0.035 0.000 1.193 117 P CA 0.174 63.295 63.100 0.036 0.000 0.765 117 P CB 0.771 32.487 31.700 0.027 0.000 0.823 118 S N 0.743 116.464 115.700 0.036 0.000 2.493 118 S HA -0.150 4.320 4.470 -0.000 0.000 0.243 118 S C 1.198 175.814 174.600 0.028 0.000 0.991 118 S CA 1.579 59.800 58.200 0.035 0.000 0.957 118 S CB -1.312 61.909 63.200 0.035 0.000 0.756 118 S HN 0.591 nan 8.310 nan 0.000 0.521 119 T N -1.724 112.844 114.554 0.023 0.000 3.105 119 T HA 0.393 4.742 4.350 -0.000 0.000 0.253 119 T C 0.457 175.167 174.700 0.016 0.000 1.047 119 T CA -0.409 61.702 62.100 0.018 0.000 0.944 119 T CB 0.041 68.918 68.868 0.015 0.000 1.016 119 T HN 0.246 nan 8.240 nan 0.000 0.544 120 S N 1.180 116.892 115.700 0.019 0.000 2.745 120 S HA 0.615 5.084 4.470 -0.000 0.000 0.292 120 S C 0.124 174.733 174.600 0.014 0.000 1.133 120 S CA -0.914 57.295 58.200 0.016 0.000 0.998 120 S CB 0.854 64.065 63.200 0.019 0.000 1.087 120 S HN 0.351 nan 8.310 nan 0.000 0.551 121 M N 1.902 121.509 119.600 0.011 0.000 2.248 121 M HA 0.050 4.530 4.480 -0.000 0.000 0.345 121 M C 0.353 176.659 176.300 0.010 0.000 1.243 121 M CA 0.525 55.829 55.300 0.007 0.000 1.090 121 M CB -0.063 32.540 32.600 0.004 0.000 1.683 121 M HN 0.805 nan 8.290 nan 0.000 0.450 122 S N 0.952 116.656 115.700 0.006 0.000 3.706 122 S HA -0.142 4.328 4.470 -0.000 0.000 0.363 122 S C 0.068 174.682 174.600 0.024 0.000 0.999 122 S CA 0.265 58.469 58.200 0.007 0.000 1.143 122 S CB -1.688 61.515 63.200 0.005 0.000 0.902 122 S HN 0.950 nan 8.310 nan 0.000 0.476 123 A N 1.541 124.378 122.820 0.029 0.000 2.522 123 A HA 0.370 4.690 4.320 -0.000 0.000 0.256 123 A C 1.335 178.959 177.584 0.066 0.000 1.086 123 A CA 0.212 52.276 52.037 0.045 0.000 0.763 123 A CB 0.248 19.274 19.000 0.042 0.000 1.024 123 A HN 0.579 nan 8.150 nan 0.000 0.502 124 D N 3.152 123.601 120.400 0.082 0.000 2.347 124 D HA -0.065 4.575 4.640 -0.000 0.000 0.215 124 D C 1.450 177.829 176.300 0.131 0.000 0.976 124 D CA 1.083 55.152 54.000 0.116 0.000 0.884 124 D CB -0.585 40.286 40.800 0.119 0.000 0.915 124 D HN 0.539 nan 8.370 nan 0.000 0.526 125 G N 2.019 110.881 108.800 0.104 0.000 2.459 125 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.217 125 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.217 125 G C -0.556 174.411 174.900 0.111 0.000 1.183 125 G CA 0.762 45.920 45.100 0.096 0.000 0.776 125 G HN 0.345 nan 8.290 nan 0.000 0.552 126 P HA -0.110 nan 4.420 nan 0.000 0.214 126 P C 1.606 179.037 177.300 0.217 0.000 1.163 126 P CA 0.685 63.870 63.100 0.141 0.000 0.883 126 P CB -0.134 31.636 31.700 0.116 0.000 0.788 127 F N 0.388 120.368 119.950 0.049 0.000 2.186 127 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 127 F C 1.881 177.746 175.800 0.109 0.000 1.090 127 F CA 1.373 59.410 58.000 0.062 0.000 1.307 127 F CB -1.256 37.757 39.000 0.022 0.000 1.019 127 F HN -0.109 nan 8.300 nan 0.000 0.489 128 N N 0.099 118.869 118.700 0.116 0.000 2.069 128 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 128 N C 2.113 177.616 175.510 -0.013 0.000 1.031 128 N CA 1.210 54.268 53.050 0.013 0.000 0.852 128 N CB -0.277 38.244 38.487 0.056 0.000 1.018 128 N HN 0.271 nan 8.380 nan 0.000 0.423 129 L N 0.185 121.434 121.223 0.044 0.000 1.989 129 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 129 L C 2.305 179.191 176.870 0.026 0.000 1.071 129 L CA 1.652 56.515 54.840 0.038 0.000 0.749 129 L CB -0.525 41.577 42.059 0.072 0.000 0.890 129 L HN 0.332 nan 8.230 nan 0.000 0.431 130 Y N 0.996 121.255 120.300 -0.068 0.000 2.128 130 Y HA -0.322 4.228 4.550 -0.000 0.000 0.284 130 Y C 2.474 178.267 175.900 -0.179 0.000 1.154 130 Y CA 2.155 60.200 58.100 -0.092 0.000 1.149 130 Y CB -0.185 38.251 38.460 -0.042 0.000 0.976 130 Y HN 0.292 nan 8.280 nan 0.000 0.505 131 N N 0.477 119.095 118.700 -0.137 0.000 2.166 131 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 131 N C 1.952 177.353 175.510 -0.181 0.000 1.019 131 N CA 1.300 54.211 53.050 -0.232 0.000 0.856 131 N CB -0.739 37.555 38.487 -0.322 0.000 0.993 131 N HN 0.553 nan 8.380 nan 0.000 0.426 132 A N 0.774 123.515 122.820 -0.131 0.000 1.865 132 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 132 A C 2.523 180.044 177.584 -0.105 0.000 1.191 132 A CA 1.661 53.642 52.037 -0.093 0.000 0.623 132 A CB -0.998 17.968 19.000 -0.056 0.000 0.826 132 A HN 0.089 nan 8.150 nan 0.000 0.444 133 V N -0.323 119.512 119.914 -0.133 0.000 2.255 133 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 133 V C 2.585 178.564 176.094 -0.192 0.000 1.051 133 V CA 2.109 64.317 62.300 -0.153 0.000 1.018 133 V CB -0.949 30.768 31.823 -0.175 0.000 0.641 133 V HN 0.372 nan 8.190 nan 0.000 0.445 134 V N -0.117 119.617 119.914 -0.299 0.000 2.317 134 V HA -0.354 3.766 4.120 -0.000 0.000 0.251 134 V C 2.518 178.528 176.094 -0.140 0.000 1.065 134 V CA 2.796 64.936 62.300 -0.266 0.000 1.049 134 V CB -1.044 30.585 31.823 -0.323 0.000 0.651 134 V HN 0.655 nan 8.190 nan 0.000 0.450 135 T N -0.079 114.408 114.554 -0.113 0.000 2.732 135 T HA -0.089 4.260 4.350 -0.000 0.000 0.261 135 T C 2.069 176.762 174.700 -0.010 0.000 1.040 135 T CA 1.472 63.545 62.100 -0.045 0.000 1.145 135 T CB -0.465 68.378 68.868 -0.041 0.000 0.866 135 T HN 0.585 nan 8.240 nan 0.000 0.427 136 A N 1.378 124.180 122.820 -0.030 0.000 1.986 136 A HA 0.057 4.377 4.320 -0.000 0.000 0.220 136 A C 2.352 179.918 177.584 -0.030 0.000 1.171 136 A CA 1.874 53.901 52.037 -0.018 0.000 0.640 136 A CB -0.806 18.179 19.000 -0.024 0.000 0.811 136 A HN 0.521 nan 8.150 nan 0.000 0.451 137 A N -1.060 121.728 122.820 -0.053 0.000 2.251 137 A HA 0.251 4.571 4.320 -0.000 0.000 0.209 137 A C 0.555 178.120 177.584 -0.031 0.000 1.187 137 A CA 0.469 52.474 52.037 -0.055 0.000 0.823 137 A CB -0.241 18.709 19.000 -0.083 0.000 0.846 137 A HN 0.420 nan 8.150 nan 0.000 0.486 138 D N 0.331 120.728 120.400 -0.005 0.000 2.210 138 D HA 0.172 4.812 4.640 -0.000 0.000 0.249 138 D C 1.419 177.741 176.300 0.036 0.000 1.078 138 D CA -0.402 53.613 54.000 0.025 0.000 0.875 138 D CB 1.029 41.866 40.800 0.062 0.000 1.175 138 D HN 0.214 nan 8.370 nan 0.000 0.440 139 K N 3.120 123.536 120.400 0.027 0.000 2.211 139 K HA -0.099 4.220 4.320 -0.000 0.000 0.203 139 K C 1.343 177.952 176.600 0.015 0.000 1.050 139 K CA 0.989 57.285 56.287 0.014 0.000 0.945 139 K CB -0.313 32.191 32.500 0.007 0.000 0.732 139 K HN 0.291 nan 8.250 nan 0.000 0.451 140 A N 1.434 124.285 122.820 0.052 0.000 2.070 140 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 140 A C 1.982 179.502 177.584 -0.107 0.000 1.159 140 A CA 1.482 53.536 52.037 0.028 0.000 0.656 140 A CB -0.431 18.674 19.000 0.175 0.000 0.800 140 A HN 0.423 nan 8.150 nan 0.000 0.453 141 S N -0.285 115.423 115.700 0.015 0.000 2.561 141 S HA 0.365 4.835 4.470 -0.000 0.000 0.225 141 S C 0.986 175.529 174.600 -0.095 0.000 0.977 141 S CA 0.324 58.506 58.200 -0.031 0.000 0.926 141 S CB -0.318 62.962 63.200 0.134 0.000 0.769 141 S HN 0.733 nan 8.310 nan 0.000 0.533 142 A N 1.491 124.265 122.820 -0.075 0.000 2.322 142 A HA 0.573 4.893 4.320 -0.000 0.000 0.269 142 A C 0.696 178.237 177.584 -0.071 0.000 1.094 142 A CA -0.466 51.540 52.037 -0.051 0.000 0.807 142 A CB -0.178 18.808 19.000 -0.024 0.000 1.047 142 A HN 0.445 nan 8.150 nan 0.000 0.487 143 N N -0.931 117.752 118.700 -0.029 0.000 2.829 143 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 143 N C 0.421 175.934 175.510 0.005 0.000 1.090 143 N CA 1.137 54.194 53.050 0.012 0.000 0.781 143 N CB -0.712 37.770 38.487 -0.008 0.000 1.124 143 N HN 0.724 nan 8.380 nan 0.000 0.559 144 R N 0.065 120.505 120.500 -0.100 0.000 2.535 144 R HA 0.345 4.684 4.340 -0.000 0.000 0.323 144 R C 0.990 177.045 176.300 -0.407 0.000 0.979 144 R CA 0.379 56.365 56.100 -0.190 0.000 1.120 144 R CB 1.080 31.233 30.300 -0.245 0.000 1.306 144 R HN 0.294 nan 8.270 nan 0.000 0.540 145 G N 0.682 109.180 108.800 -0.504 0.000 2.631 145 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.504 145 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.504 145 G C -0.634 174.111 174.900 -0.259 0.000 1.306 145 G CA -0.857 43.848 45.100 -0.659 0.000 0.897 145 G HN -0.026 nan 8.290 nan 0.000 0.520 146 V N 0.813 120.616 119.914 -0.185 0.000 2.572 146 V HA 0.463 4.583 4.120 -0.000 0.000 0.291 146 V C 0.534 176.570 176.094 -0.096 0.000 1.039 146 V CA -0.182 62.053 62.300 -0.108 0.000 1.055 146 V CB 1.040 32.808 31.823 -0.092 0.000 0.969 146 V HN 0.670 nan 8.190 nan 0.000 0.482 147 L N 5.655 126.837 121.223 -0.070 0.000 2.330 147 L HA 0.630 4.970 4.340 -0.000 0.000 0.271 147 L C -0.152 176.678 176.870 -0.067 0.000 1.013 147 L CA -0.328 54.478 54.840 -0.056 0.000 0.816 147 L CB 2.003 44.048 42.059 -0.024 0.000 1.287 147 L HN 0.355 nan 8.230 nan 0.000 0.435 148 V N 2.770 122.637 119.914 -0.077 0.000 2.444 148 V HA 0.488 4.608 4.120 -0.000 0.000 0.294 148 V C -0.513 175.516 176.094 -0.108 0.000 1.022 148 V CA -0.733 61.492 62.300 -0.125 0.000 0.850 148 V CB 2.067 33.786 31.823 -0.173 0.000 0.992 148 V HN 0.400 nan 8.190 nan 0.000 0.426 149 V N 6.779 126.626 119.914 -0.112 0.000 2.334 149 V HA 0.607 4.726 4.120 -0.000 0.000 0.281 149 V C -0.165 175.877 176.094 -0.086 0.000 1.016 149 V CA -0.173 62.074 62.300 -0.089 0.000 0.832 149 V CB 1.343 33.118 31.823 -0.080 0.000 0.999 149 V HN 0.746 nan 8.190 nan 0.000 0.439 150 M N 3.848 123.422 119.600 -0.044 0.000 2.322 150 M HA 0.426 4.906 4.480 -0.000 0.000 0.286 150 M C -0.032 176.314 176.300 0.077 0.000 1.111 150 M CA -0.688 54.621 55.300 0.016 0.000 0.941 150 M CB 1.386 34.010 32.600 0.040 0.000 1.671 150 M HN 0.665 nan 8.290 nan 0.000 0.470 151 N N 2.835 121.598 118.700 0.104 0.000 2.696 151 N HA -0.171 4.568 4.740 -0.000 0.000 0.256 151 N C -0.741 174.853 175.510 0.140 0.000 1.031 151 N CA 1.400 54.535 53.050 0.142 0.000 0.730 151 N CB -0.861 37.718 38.487 0.152 0.000 0.894 151 N HN 0.785 nan 8.380 nan 0.000 0.544 152 D N -2.103 118.361 120.400 0.107 0.000 2.882 152 D HA -0.201 4.439 4.640 -0.000 0.000 0.229 152 D C -0.467 175.890 176.300 0.095 0.000 1.167 152 D CA 1.785 55.848 54.000 0.105 0.000 0.759 152 D CB -1.840 39.087 40.800 0.212 0.000 1.088 152 D HN 0.569 nan 8.370 nan 0.000 0.425 153 T N -0.775 113.792 114.554 0.022 0.000 2.893 153 T HA 0.583 4.933 4.350 -0.000 0.000 0.293 153 T C 0.100 174.733 174.700 -0.112 0.000 1.027 153 T CA -0.691 61.361 62.100 -0.079 0.000 0.988 153 T CB 2.868 71.709 68.868 -0.045 0.000 1.043 153 T HN -0.126 nan 8.240 nan 0.000 0.461 154 V N 3.868 123.676 119.914 -0.176 0.000 2.398 154 V HA 0.587 4.707 4.120 -0.000 0.000 0.286 154 V C -0.506 175.542 176.094 -0.076 0.000 1.026 154 V CA -0.662 61.577 62.300 -0.101 0.000 0.868 154 V CB 1.040 32.817 31.823 -0.076 0.000 0.982 154 V HN 0.672 nan 8.190 nan 0.000 0.443 155 L N 3.857 125.054 121.223 -0.044 0.000 2.370 155 L HA 0.582 4.922 4.340 -0.000 0.000 0.266 155 L C -0.547 176.308 176.870 -0.026 0.000 1.002 155 L CA -0.816 54.007 54.840 -0.029 0.000 0.818 155 L CB 2.346 44.399 42.059 -0.011 0.000 1.325 155 L HN 0.798 nan 8.230 nan 0.000 0.418 156 D N 0.513 120.900 120.400 -0.021 0.000 2.255 156 D HA 0.262 4.902 4.640 -0.000 0.000 0.249 156 D C 1.164 177.444 176.300 -0.032 0.000 1.078 156 D CA -0.373 53.603 54.000 -0.041 0.000 0.896 156 D CB 1.812 42.584 40.800 -0.046 0.000 1.194 156 D HN 0.572 nan 8.370 nan 0.000 0.429 157 G N 1.792 110.571 108.800 -0.036 0.000 2.448 157 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.219 157 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.219 157 G C 1.427 176.330 174.900 0.005 0.000 1.127 157 G CA 0.556 45.657 45.100 0.002 0.000 0.766 157 G HN 0.568 nan 8.290 nan 0.000 0.552 158 R N 0.095 120.576 120.500 -0.032 0.000 2.064 158 R HA -0.060 4.280 4.340 -0.000 0.000 0.228 158 R C 2.064 178.242 176.300 -0.204 0.000 1.144 158 R CA 1.773 57.739 56.100 -0.224 0.000 0.932 158 R CB -0.393 29.831 30.300 -0.128 0.000 0.833 158 R HN 0.277 nan 8.270 nan 0.000 0.429 159 D N -0.056 120.306 120.400 -0.065 0.000 2.347 159 D HA -0.043 4.597 4.640 -0.000 0.000 0.213 159 D C 0.093 176.404 176.300 0.017 0.000 0.985 159 D CA 0.053 54.053 54.000 0.000 0.000 0.879 159 D CB 0.307 41.165 40.800 0.098 0.000 0.919 159 D HN 0.005 nan 8.370 nan 0.000 0.526 160 V N -0.374 119.553 119.914 0.023 0.000 2.775 160 V HA 0.489 4.609 4.120 -0.000 0.000 0.299 160 V C 0.031 176.198 176.094 0.122 0.000 1.062 160 V CA 0.511 62.860 62.300 0.082 0.000 1.063 160 V CB 1.374 33.251 31.823 0.090 0.000 0.994 160 V HN 0.180 nan 8.190 nan 0.000 0.483 161 T N 4.617 119.273 114.554 0.169 0.000 2.786 161 T HA 0.313 4.663 4.350 -0.000 0.000 0.316 161 T C -1.286 173.412 174.700 -0.004 0.000 1.503 161 T CA -0.749 61.427 62.100 0.127 0.000 1.019 161 T CB 1.446 70.346 68.868 0.054 0.000 1.415 161 T HN 0.957 nan 8.240 nan 0.000 0.496 162 K N 1.923 122.233 120.400 -0.150 0.000 2.267 162 K HA 0.412 4.732 4.320 -0.000 0.000 0.282 162 K C 1.267 177.707 176.600 -0.268 0.000 1.078 162 K CA 0.039 56.019 56.287 -0.510 0.000 0.903 162 K CB 0.512 32.731 32.500 -0.468 0.000 1.111 162 K HN 0.714 nan 8.250 nan 0.000 0.475 163 T N 0.340 114.744 114.554 -0.249 0.000 3.065 163 T HA 0.064 4.414 4.350 -0.000 0.000 0.252 163 T C 0.335 174.971 174.700 -0.107 0.000 1.099 163 T CA 0.090 62.113 62.100 -0.128 0.000 1.063 163 T CB -0.115 68.706 68.868 -0.079 0.000 0.948 163 T HN 0.587 nan 8.240 nan 0.000 0.506 164 N N -0.018 118.598 118.700 -0.140 0.000 2.242 164 N HA 0.362 5.102 4.740 -0.000 0.000 0.292 164 N C 0.945 176.396 175.510 -0.098 0.000 1.125 164 N CA -0.123 52.871 53.050 -0.094 0.000 0.783 164 N CB 1.958 40.405 38.487 -0.066 0.000 1.558 164 N HN 0.024 nan 8.380 nan 0.000 0.472 165 T N -2.117 112.400 114.554 -0.061 0.000 2.995 165 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 165 T C 1.212 175.894 174.700 -0.031 0.000 1.091 165 T CA 1.793 63.865 62.100 -0.046 0.000 1.128 165 T CB -0.372 68.478 68.868 -0.031 0.000 0.891 165 T HN 0.689 nan 8.240 nan 0.000 0.492 166 T N -2.636 111.903 114.554 -0.026 0.000 3.028 166 T HA 0.187 4.536 4.350 -0.000 0.000 0.262 166 T C 0.110 174.812 174.700 0.003 0.000 0.916 166 T CA -0.300 61.797 62.100 -0.005 0.000 0.873 166 T CB -0.057 68.810 68.868 -0.002 0.000 1.232 166 T HN 0.265 nan 8.240 nan 0.000 0.529 167 D N 2.813 123.209 120.400 -0.007 0.000 2.389 167 D HA 0.129 4.769 4.640 -0.000 0.000 0.247 167 D C 1.797 178.113 176.300 0.027 0.000 1.128 167 D CA 0.020 54.025 54.000 0.007 0.000 0.884 167 D CB 1.926 42.724 40.800 -0.002 0.000 1.194 167 D HN 0.128 nan 8.370 nan 0.000 0.441 168 V N 2.095 122.039 119.914 0.050 0.000 2.867 168 V HA -0.020 4.100 4.120 -0.000 0.000 0.260 168 V C 1.479 177.635 176.094 0.104 0.000 1.099 168 V CA 1.590 63.941 62.300 0.085 0.000 1.122 168 V CB -1.049 30.826 31.823 0.088 0.000 0.708 168 V HN 0.547 nan 8.190 nan 0.000 0.490 169 A N -0.333 122.531 122.820 0.073 0.000 2.415 169 A HA 0.236 4.556 4.320 -0.000 0.000 0.248 169 A C 1.928 179.540 177.584 0.047 0.000 1.299 169 A CA 0.712 52.799 52.037 0.083 0.000 0.899 169 A CB -0.564 18.477 19.000 0.069 0.000 0.997 169 A HN 0.471 nan 8.150 nan 0.000 0.506 170 T N -0.733 113.812 114.554 -0.014 0.000 2.833 170 T HA -0.023 4.327 4.350 -0.000 0.000 0.269 170 T C 0.088 174.636 174.700 -0.253 0.000 1.054 170 T CA 0.906 62.903 62.100 -0.172 0.000 1.135 170 T CB -0.566 68.120 68.868 -0.303 0.000 0.869 170 T HN 0.298 nan 8.240 nan 0.000 0.466 171 F N 2.429 122.396 119.950 0.027 0.000 2.438 171 F HA 0.503 5.030 4.527 -0.000 0.000 0.360 171 F C 0.473 176.282 175.800 0.015 0.000 1.118 171 F CA -0.325 57.686 58.000 0.018 0.000 1.164 171 F CB 0.658 39.665 39.000 0.013 0.000 1.131 171 F HN -0.123 nan 8.300 nan 0.000 0.527 172 K N 1.178 121.656 120.400 0.130 0.000 2.498 172 K HA 0.383 4.703 4.320 -0.000 0.000 0.254 172 K C -0.846 175.798 176.600 0.074 0.000 0.933 172 K CA -0.826 55.512 56.287 0.086 0.000 0.806 172 K CB 2.082 34.610 32.500 0.048 0.000 1.301 172 K HN 0.269 nan 8.250 nan 0.000 0.432 173 S N 1.990 117.726 115.700 0.060 0.000 2.701 173 S HA 0.003 4.473 4.470 -0.000 0.000 0.317 173 S C 1.383 176.005 174.600 0.036 0.000 1.149 173 S CA -0.598 57.635 58.200 0.054 0.000 1.052 173 S CB 0.073 63.309 63.200 0.060 0.000 1.257 173 S HN 0.524 nan 8.310 nan 0.000 0.532 174 V N 1.037 120.962 119.914 0.018 0.000 2.913 174 V HA -0.071 4.049 4.120 -0.000 0.000 0.260 174 V C 1.392 177.452 176.094 -0.056 0.000 1.098 174 V CA 1.178 63.472 62.300 -0.010 0.000 1.121 174 V CB -0.457 31.359 31.823 -0.012 0.000 0.714 174 V HN 0.617 nan 8.190 nan 0.000 0.487 175 N N -0.666 117.986 118.700 -0.080 0.000 2.508 175 N HA 0.102 4.842 4.740 -0.000 0.000 0.186 175 N C 1.411 176.644 175.510 -0.462 0.000 1.034 175 N CA 1.400 54.284 53.050 -0.277 0.000 0.885 175 N CB 0.125 38.438 38.487 -0.290 0.000 1.135 175 N HN 0.621 nan 8.380 nan 0.000 0.435 176 Y N 0.124 120.430 120.300 0.010 0.000 2.426 176 Y HA 0.387 4.937 4.550 -0.000 0.000 0.249 176 Y C 1.293 177.203 175.900 0.017 0.000 1.103 176 Y CA 0.226 58.334 58.100 0.013 0.000 1.256 176 Y CB 0.779 39.245 38.460 0.009 0.000 1.208 176 Y HN 0.036 nan 8.280 nan 0.000 0.519 177 G N 1.198 110.068 108.800 0.118 0.000 2.710 177 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.668 177 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.668 177 G C -2.814 172.117 174.900 0.050 0.000 1.320 177 G CA -1.019 44.127 45.100 0.078 0.000 0.860 177 G HN -0.034 nan 8.290 nan 0.000 0.538 178 P HA 0.429 nan 4.420 nan 0.000 0.274 178 P C 0.664 177.920 177.300 -0.073 0.000 1.256 178 P CA -0.413 62.625 63.100 -0.103 0.000 0.795 178 P CB 0.779 32.285 31.700 -0.324 0.000 1.038 179 L N -0.730 120.454 121.223 -0.066 0.000 2.316 179 L HA 0.400 4.740 4.340 -0.000 0.000 0.207 179 L C 1.370 178.282 176.870 0.070 0.000 1.070 179 L CA 1.318 56.193 54.840 0.058 0.000 0.820 179 L CB -1.068 41.081 42.059 0.151 0.000 0.992 179 L HN 0.656 nan 8.230 nan 0.000 0.466 180 G N -3.069 105.637 108.800 -0.155 0.000 2.660 180 G HA2 0.459 4.419 3.960 -0.000 0.000 0.290 180 G HA3 0.459 4.419 3.960 -0.000 0.000 0.290 180 G C -2.100 172.509 174.900 -0.483 0.000 1.432 180 G CA -0.317 44.611 45.100 -0.286 0.000 0.807 180 G HN -0.213 nan 8.290 nan 0.000 0.485 181 Y N -0.844 119.385 120.300 -0.120 0.000 2.536 181 Y HA 0.685 5.234 4.550 -0.000 0.000 0.347 181 Y C 0.271 176.126 175.900 -0.075 0.000 1.000 181 Y CA -0.770 57.293 58.100 -0.061 0.000 1.051 181 Y CB 2.442 40.892 38.460 -0.017 0.000 1.259 181 Y HN 0.361 nan 8.280 nan 0.000 0.468 182 I N 2.657 123.313 120.570 0.143 0.000 2.389 182 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 182 I C -1.133 175.098 176.117 0.190 0.000 0.999 182 I CA -0.610 60.739 61.300 0.081 0.000 1.129 182 I CB 1.412 39.405 38.000 -0.012 0.000 1.288 182 I HN 0.583 nan 8.210 nan 0.000 0.444 183 H N 6.061 125.171 119.070 0.067 0.000 2.589 183 H HA 0.349 4.904 4.556 -0.000 0.000 0.351 183 H C 0.001 175.385 175.328 0.094 0.000 1.074 183 H CA -0.491 55.611 56.048 0.090 0.000 1.203 183 H CB 1.122 30.922 29.762 0.064 0.000 1.558 183 H HN 0.625 nan 8.280 nan 0.000 0.522 184 N N 3.546 122.050 118.700 -0.328 0.000 2.716 184 N HA -0.257 4.483 4.740 -0.000 0.000 0.250 184 N C 0.516 176.033 175.510 0.011 0.000 1.033 184 N CA 0.703 53.646 53.050 -0.179 0.000 0.727 184 N CB -0.742 37.594 38.487 -0.252 0.000 0.950 184 N HN 1.128 nan 8.380 nan 0.000 0.541 185 G N -0.370 108.470 108.800 0.067 0.000 2.168 185 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.263 185 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.263 185 G C -0.014 174.897 174.900 0.019 0.000 0.977 185 G CA 0.997 46.141 45.100 0.073 0.000 0.659 185 G HN 0.529 nan 8.290 nan 0.000 0.533 186 K N -0.134 120.281 120.400 0.025 0.000 2.259 186 K HA 0.754 5.074 4.320 -0.000 0.000 0.252 186 K C -0.093 176.507 176.600 0.001 0.000 0.936 186 K CA -0.975 55.324 56.287 0.020 0.000 0.810 186 K CB 1.067 33.595 32.500 0.046 0.000 1.143 186 K HN 0.169 nan 8.250 nan 0.000 0.427 187 I N 2.048 122.590 120.570 -0.048 0.000 2.433 187 I HA 0.181 4.351 4.170 -0.000 0.000 0.292 187 I C -0.728 175.316 176.117 -0.120 0.000 1.001 187 I CA -0.826 60.383 61.300 -0.151 0.000 1.119 187 I CB 1.816 39.602 38.000 -0.355 0.000 1.289 187 I HN 0.561 nan 8.210 nan 0.000 0.438 188 D N 5.827 126.174 120.400 -0.087 0.000 2.485 188 D HA 0.214 4.854 4.640 -0.000 0.000 0.229 188 D C -1.044 175.251 176.300 -0.010 0.000 1.101 188 D CA -0.260 53.740 54.000 0.000 0.000 0.906 188 D CB 0.274 41.112 40.800 0.062 0.000 1.019 188 D HN 0.139 nan 8.370 nan 0.000 0.516 189 Y N 1.765 122.093 120.300 0.046 0.000 2.377 189 Y HA 0.240 4.789 4.550 -0.000 0.000 0.330 189 Y C 1.470 177.392 175.900 0.037 0.000 1.108 189 Y CA 0.264 58.380 58.100 0.027 0.000 1.308 189 Y CB 1.448 39.914 38.460 0.009 0.000 1.216 189 Y HN 0.412 nan 8.280 nan 0.000 0.518 190 Q N 2.368 122.295 119.800 0.212 0.000 2.073 190 Q HA 0.263 4.603 4.340 -0.000 0.000 0.215 190 Q C -0.287 175.780 176.000 0.110 0.000 0.776 190 Q CA -0.058 55.829 55.803 0.139 0.000 1.008 190 Q CB 1.075 29.887 28.738 0.124 0.000 1.196 190 Q HN 0.524 nan 8.270 nan 0.000 0.458 191 R N -0.394 120.178 120.500 0.120 0.000 2.734 191 R HA 0.598 4.937 4.340 -0.000 0.000 0.271 191 R C -0.902 175.421 176.300 0.039 0.000 1.021 191 R CA -0.398 55.744 56.100 0.071 0.000 0.893 191 R CB 1.621 31.963 30.300 0.070 0.000 1.244 191 R HN -0.017 nan 8.270 nan 0.000 0.464 192 T N 0.652 115.206 114.554 0.000 0.000 2.885 192 T HA 0.587 4.936 4.350 -0.000 0.000 0.322 192 T C -2.705 171.982 174.700 -0.022 0.000 1.387 192 T CA -1.220 60.860 62.100 -0.035 0.000 1.041 192 T CB 1.559 70.389 68.868 -0.062 0.000 1.287 192 T HN 0.290 nan 8.240 nan 0.000 0.491 193 P HA 0.532 nan 4.420 nan 0.000 0.274 193 P C -0.014 177.293 177.300 0.011 0.000 1.237 193 P CA -0.478 62.614 63.100 -0.014 0.000 0.793 193 P CB 0.703 32.405 31.700 0.002 0.000 0.977 194 A N 1.325 124.118 122.820 -0.045 0.000 1.993 194 A HA 0.093 4.413 4.320 -0.000 0.000 0.207 194 A C 0.959 178.511 177.584 -0.054 0.000 1.224 194 A CA 0.233 52.235 52.037 -0.057 0.000 0.749 194 A CB -0.136 18.803 19.000 -0.103 0.000 0.884 194 A HN 0.347 nan 8.150 nan 0.000 0.467 195 R N 1.655 122.127 120.500 -0.048 0.000 2.698 195 R HA 0.109 4.449 4.340 -0.000 0.000 0.266 195 R C -0.448 175.852 176.300 0.001 0.000 1.026 195 R CA 0.301 56.376 56.100 -0.042 0.000 1.102 195 R CB 0.093 30.393 30.300 0.000 0.000 0.978 195 R HN 0.381 nan 8.270 nan 0.000 0.436 196 K N 2.628 122.978 120.400 -0.085 0.000 2.350 196 K HA 0.066 4.386 4.320 -0.000 0.000 0.279 196 K C -0.000 176.673 176.600 0.122 0.000 1.027 196 K CA 0.088 56.323 56.287 -0.087 0.000 0.969 196 K CB 0.448 32.898 32.500 -0.083 0.000 0.954 196 K HN 0.666 nan 8.250 nan 0.000 0.474 197 H N -1.079 118.058 119.070 0.112 0.000 2.931 197 H HA 0.377 4.933 4.556 -0.000 0.000 0.331 197 H C 0.422 175.767 175.328 0.028 0.000 1.273 197 H CA -0.384 55.716 56.048 0.086 0.000 1.171 197 H CB 0.375 30.164 29.762 0.045 0.000 1.898 197 H HN 0.712 nan 8.280 nan 0.000 0.562 198 T N -1.634 113.019 114.554 0.164 0.000 7.522 198 T HA -0.388 3.962 4.350 -0.000 0.000 0.228 198 T C 1.767 176.466 174.700 -0.002 0.000 1.594 198 T CA 2.874 65.010 62.100 0.060 0.000 1.339 198 T CB -2.115 66.827 68.868 0.124 0.000 1.582 198 T HN 1.531 nan 8.240 nan 0.000 0.380 199 S N 1.406 117.102 115.700 -0.006 0.000 2.559 199 S HA -0.097 4.373 4.470 -0.000 0.000 0.250 199 S C 1.017 175.588 174.600 -0.050 0.000 0.977 199 S CA 1.727 59.908 58.200 -0.033 0.000 0.958 199 S CB -0.553 62.634 63.200 -0.023 0.000 0.751 199 S HN 0.719 nan 8.310 nan 0.000 0.534 200 D N 1.182 121.548 120.400 -0.057 0.000 2.398 200 D HA 0.155 4.794 4.640 -0.000 0.000 0.210 200 D C 0.653 176.960 176.300 0.011 0.000 1.094 200 D CA 0.500 54.472 54.000 -0.047 0.000 0.839 200 D CB 0.761 41.505 40.800 -0.094 0.000 0.963 200 D HN 0.677 nan 8.370 nan 0.000 0.506 201 T N -1.802 112.731 114.554 -0.034 0.000 2.909 201 T HA 0.416 4.766 4.350 -0.000 0.000 0.286 201 T C -2.150 172.364 174.700 -0.310 0.000 1.002 201 T CA -1.686 60.303 62.100 -0.185 0.000 1.074 201 T CB 2.262 71.057 68.868 -0.121 0.000 0.984 201 T HN -0.283 nan 8.240 nan 0.000 0.495 202 P HA 0.224 nan 4.420 nan 0.000 0.249 202 P C -0.618 176.356 177.300 -0.545 0.000 1.241 202 P CA -0.121 62.662 63.100 -0.527 0.000 0.781 202 P CB -0.344 30.994 31.700 -0.604 0.000 1.088 203 F N 0.949 120.750 119.950 -0.249 0.000 2.411 203 F HA 0.388 4.915 4.527 -0.000 0.000 0.355 203 F C 0.748 176.430 175.800 -0.197 0.000 1.117 203 F CA -0.770 57.088 58.000 -0.237 0.000 1.139 203 F CB 0.557 39.362 39.000 -0.325 0.000 1.120 203 F HN -0.217 nan 8.300 nan 0.000 0.493 204 D N 2.329 122.748 120.400 0.032 0.000 2.620 204 D HA 0.377 5.017 4.640 -0.000 0.000 0.252 204 D C -0.015 176.287 176.300 0.003 0.000 1.207 204 D CA -0.573 53.419 54.000 -0.014 0.000 0.884 204 D CB 1.678 42.462 40.800 -0.027 0.000 1.262 204 D HN 0.273 nan 8.370 nan 0.000 0.552 205 V N 1.545 121.451 119.914 -0.012 0.000 3.483 205 V HA 0.145 4.264 4.120 -0.000 0.000 0.301 205 V C 1.670 177.782 176.094 0.030 0.000 1.389 205 V CA 0.604 62.922 62.300 0.030 0.000 1.101 205 V CB -0.453 31.417 31.823 0.078 0.000 0.971 205 V HN 0.500 nan 8.190 nan 0.000 0.434 206 S N 1.142 116.846 115.700 0.007 0.000 2.402 206 S HA -0.262 4.208 4.470 -0.000 0.000 0.233 206 S C 1.788 176.397 174.600 0.015 0.000 1.030 206 S CA 2.028 60.233 58.200 0.008 0.000 1.003 206 S CB -0.433 62.765 63.200 -0.004 0.000 0.813 206 S HN 0.605 nan 8.310 nan 0.000 0.477 207 K N 0.110 120.520 120.400 0.017 0.000 2.361 207 K HA 0.429 4.749 4.320 -0.000 0.000 0.194 207 K C 0.231 176.846 176.600 0.025 0.000 1.032 207 K CA -0.106 56.191 56.287 0.017 0.000 1.048 207 K CB 0.023 32.530 32.500 0.011 0.000 0.842 207 K HN 0.367 nan 8.250 nan 0.000 0.526 208 L N 0.391 121.636 121.223 0.037 0.000 2.439 208 L HA 0.210 4.549 4.340 -0.000 0.000 0.261 208 L C 0.498 177.394 176.870 0.043 0.000 1.153 208 L CA 0.067 54.932 54.840 0.043 0.000 0.808 208 L CB 1.132 43.228 42.059 0.062 0.000 1.126 208 L HN 0.163 nan 8.230 nan 0.000 0.460 209 N N -0.490 118.230 118.700 0.033 0.000 2.168 209 N HA 0.073 4.813 4.740 -0.000 0.000 0.216 209 N C -0.900 174.622 175.510 0.019 0.000 1.259 209 N CA -0.193 52.872 53.050 0.025 0.000 0.902 209 N CB 1.018 39.513 38.487 0.013 0.000 1.079 209 N HN 0.674 nan 8.380 nan 0.000 0.507 210 E N 0.170 120.383 120.200 0.023 0.000 2.412 210 E HA 0.430 4.780 4.350 -0.000 0.000 0.279 210 E C -1.738 174.880 176.600 0.030 0.000 0.984 210 E CA -0.877 55.530 56.400 0.012 0.000 0.788 210 E CB 1.450 31.144 29.700 -0.009 0.000 1.277 210 E HN -0.242 nan 8.360 nan 0.000 0.455 211 L N 1.384 122.623 121.223 0.027 0.000 2.319 211 L HA 0.594 4.934 4.340 -0.000 0.000 0.267 211 L C -2.312 174.570 176.870 0.019 0.000 1.011 211 L CA -2.469 52.403 54.840 0.053 0.000 0.818 211 L CB 0.728 42.844 42.059 0.096 0.000 1.316 211 L HN 0.613 nan 8.230 nan 0.000 0.432 212 P HA 0.100 nan 4.420 nan 0.000 0.268 212 P C -1.010 176.279 177.300 -0.018 0.000 1.208 212 P CA -0.137 62.966 63.100 0.005 0.000 0.777 212 P CB 0.314 32.038 31.700 0.040 0.000 0.875 213 K N 1.221 121.558 120.400 -0.105 0.000 2.285 213 K HA 0.396 4.716 4.320 -0.000 0.000 0.286 213 K C -0.815 175.816 176.600 0.052 0.000 1.072 213 K CA -0.466 55.693 56.287 -0.213 0.000 0.913 213 K CB 0.536 32.581 32.500 -0.758 0.000 1.067 213 K HN 0.160 nan 8.250 nan 0.000 0.479 214 V N 1.875 121.927 119.914 0.231 0.000 2.656 214 V HA 0.606 4.726 4.120 -0.000 0.000 0.307 214 V C 0.307 176.587 176.094 0.310 0.000 1.051 214 V CA -0.913 61.572 62.300 0.307 0.000 0.893 214 V CB 1.978 33.919 31.823 0.197 0.000 0.999 214 V HN 0.933 nan 8.190 nan 0.000 0.426 215 G N 3.078 111.990 108.800 0.187 0.000 2.714 215 G HA2 0.856 4.816 3.960 -0.000 0.000 0.292 215 G HA3 0.856 4.816 3.960 -0.000 0.000 0.292 215 G C -1.433 173.469 174.900 0.002 0.000 1.308 215 G CA -0.740 44.365 45.100 0.009 0.000 0.964 215 G HN 0.586 nan 8.290 nan 0.000 0.484 216 I N 0.280 120.846 120.570 -0.008 0.000 2.509 216 I HA 0.479 4.649 4.170 -0.000 0.000 0.293 216 I C -0.185 175.942 176.117 0.016 0.000 1.020 216 I CA -1.178 60.133 61.300 0.019 0.000 1.088 216 I CB 2.229 40.267 38.000 0.062 0.000 1.267 216 I HN 0.382 nan 8.210 nan 0.000 0.430 217 V N 2.716 122.644 119.914 0.023 0.000 2.628 217 V HA 0.517 4.637 4.120 -0.000 0.000 0.306 217 V C -1.215 174.959 176.094 0.133 0.000 1.045 217 V CA -0.814 61.521 62.300 0.057 0.000 0.905 217 V CB 1.647 33.472 31.823 0.002 0.000 0.997 217 V HN 0.603 nan 8.190 nan 0.000 0.436 218 Y N 3.617 123.952 120.300 0.058 0.000 2.323 218 Y HA 0.524 5.074 4.550 -0.000 0.000 0.331 218 Y C 0.488 176.490 175.900 0.170 0.000 1.092 218 Y CA -0.425 57.745 58.100 0.116 0.000 1.150 218 Y CB 1.447 39.992 38.460 0.142 0.000 1.200 218 Y HN 0.816 nan 8.280 nan 0.000 0.472 219 N N 4.702 123.301 118.700 -0.168 0.000 2.430 219 N HA 0.414 5.154 4.740 -0.000 0.000 0.298 219 N C -1.739 173.745 175.510 -0.043 0.000 1.130 219 N CA -0.269 52.680 53.050 -0.168 0.000 0.894 219 N CB 2.249 40.635 38.487 -0.168 0.000 1.209 219 N HN 0.655 nan 8.380 nan 0.000 0.503 220 Y N -2.719 117.514 120.300 -0.113 0.000 2.810 220 Y HA 0.476 5.026 4.550 -0.000 0.000 0.355 220 Y C -0.954 174.868 175.900 -0.130 0.000 1.211 220 Y CA -1.581 56.472 58.100 -0.078 0.000 1.112 220 Y CB -0.012 38.456 38.460 0.013 0.000 1.383 220 Y HN 0.501 nan 8.280 nan 0.000 0.458 221 A N 1.732 124.580 122.820 0.047 0.000 2.584 221 A HA 0.198 4.517 4.320 -0.000 0.000 0.239 221 A C 0.761 178.192 177.584 -0.256 0.000 1.043 221 A CA 1.115 53.121 52.037 -0.051 0.000 0.756 221 A CB -1.035 18.002 19.000 0.063 0.000 0.963 221 A HN 1.219 nan 8.150 nan 0.000 0.511 222 N N -0.985 117.374 118.700 -0.568 0.000 2.741 222 N HA -0.177 4.563 4.740 -0.000 0.000 0.251 222 N C 0.227 175.194 175.510 -0.906 0.000 1.112 222 N CA 0.581 53.252 53.050 -0.633 0.000 0.750 222 N CB -1.231 37.166 38.487 -0.150 0.000 1.119 222 N HN 1.384 nan 8.380 nan 0.000 0.561 223 A N 0.330 122.220 122.820 -1.549 0.000 2.567 223 A HA 0.283 4.603 4.320 -0.000 0.000 0.240 223 A C 0.790 178.036 177.584 -0.563 0.000 1.053 223 A CA 0.935 52.195 52.037 -1.295 0.000 0.755 223 A CB 0.308 18.584 19.000 -1.207 0.000 0.978 223 A HN 0.499 nan 8.150 nan 0.000 0.507 224 S N 0.998 116.558 115.700 -0.232 0.000 2.580 224 S HA 0.264 4.734 4.470 -0.000 0.000 0.274 224 S C 0.870 175.459 174.600 -0.019 0.000 1.329 224 S CA 0.032 58.200 58.200 -0.053 0.000 1.036 224 S CB 0.589 63.802 63.200 0.022 0.000 0.919 224 S HN 0.739 nan 8.310 nan 0.000 0.515 225 D N 3.704 124.117 120.400 0.022 0.000 2.333 225 D HA -0.040 4.600 4.640 -0.000 0.000 0.208 225 D C 1.742 178.051 176.300 0.016 0.000 0.984 225 D CA 0.121 54.136 54.000 0.026 0.000 0.873 225 D CB -0.319 40.508 40.800 0.044 0.000 0.935 225 D HN 0.381 nan 8.370 nan 0.000 0.521 226 L N 1.111 122.345 121.223 0.018 0.000 1.991 226 L HA -0.128 4.212 4.340 -0.000 0.000 0.221 226 L C -0.359 176.512 176.870 0.001 0.000 1.079 226 L CA 1.973 56.820 54.840 0.012 0.000 0.778 226 L CB -2.222 39.846 42.059 0.015 0.000 0.893 226 L HN 0.096 nan 8.230 nan 0.000 0.437 227 P HA -0.217 nan 4.420 nan 0.000 0.216 227 P C 1.574 178.850 177.300 -0.040 0.000 1.157 227 P CA 2.264 65.356 63.100 -0.015 0.000 0.880 227 P CB -0.080 31.627 31.700 0.012 0.000 0.791 228 A N -0.916 121.887 122.820 -0.028 0.000 1.929 228 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 228 A C 2.142 179.709 177.584 -0.030 0.000 1.176 228 A CA 1.529 53.541 52.037 -0.041 0.000 0.628 228 A CB -0.894 18.086 19.000 -0.033 0.000 0.816 228 A HN 0.112 nan 8.150 nan 0.000 0.444 229 K N -0.306 120.088 120.400 -0.011 0.000 2.057 229 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 229 K C 2.250 178.849 176.600 -0.001 0.000 1.050 229 K CA 1.017 57.306 56.287 0.003 0.000 0.935 229 K CB -0.279 32.228 32.500 0.012 0.000 0.715 229 K HN 0.416 nan 8.250 nan 0.000 0.439 230 A N 1.139 123.950 122.820 -0.014 0.000 1.972 230 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 230 A C 2.006 179.571 177.584 -0.031 0.000 1.169 230 A CA 1.222 53.250 52.037 -0.016 0.000 0.635 230 A CB -0.491 18.494 19.000 -0.025 0.000 0.810 230 A HN 0.185 nan 8.150 nan 0.000 0.446 231 L N -0.901 120.271 121.223 -0.085 0.000 2.179 231 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 231 L C 2.467 179.349 176.870 0.019 0.000 1.096 231 L CA 0.709 55.450 54.840 -0.166 0.000 0.779 231 L CB -0.331 41.539 42.059 -0.314 0.000 0.922 231 L HN 0.258 nan 8.230 nan 0.000 0.443 232 V N -0.194 119.738 119.914 0.029 0.000 2.358 232 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 232 V C 1.834 177.978 176.094 0.083 0.000 1.047 232 V CA 1.794 64.135 62.300 0.069 0.000 1.035 232 V CB -0.430 31.421 31.823 0.047 0.000 0.658 232 V HN 0.401 nan 8.190 nan 0.000 0.452 233 D N 0.473 120.911 120.400 0.064 0.000 2.310 233 D HA -0.042 4.598 4.640 -0.000 0.000 0.212 233 D C 1.784 178.131 176.300 0.078 0.000 0.965 233 D CA 1.261 55.297 54.000 0.060 0.000 0.879 233 D CB -0.119 40.706 40.800 0.043 0.000 0.921 233 D HN 0.475 nan 8.370 nan 0.000 0.510 234 A N -0.399 122.495 122.820 0.124 0.000 2.308 234 A HA 0.472 4.792 4.320 -0.000 0.000 0.217 234 A C 1.575 179.253 177.584 0.157 0.000 1.216 234 A CA 0.575 52.706 52.037 0.158 0.000 0.864 234 A CB -0.184 18.971 19.000 0.259 0.000 0.902 234 A HN 0.160 nan 8.150 nan 0.000 0.499 235 G N -1.020 107.868 108.800 0.146 0.000 2.272 235 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.280 235 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.280 235 G C -0.172 174.796 174.900 0.113 0.000 1.067 235 G CA 0.088 45.251 45.100 0.105 0.000 0.902 235 G HN 0.374 nan 8.290 nan 0.000 0.500 236 Y N 0.585 120.897 120.300 0.021 0.000 2.497 236 Y HA 0.139 4.688 4.550 -0.000 0.000 0.334 236 Y C 1.852 177.771 175.900 0.031 0.000 1.199 236 Y CA 0.266 58.380 58.100 0.023 0.000 1.425 236 Y CB 0.593 39.065 38.460 0.021 0.000 1.291 236 Y HN 0.297 nan 8.280 nan 0.000 0.562 237 D N 1.694 122.148 120.400 0.089 0.000 2.183 237 D HA 0.009 4.649 4.640 -0.000 0.000 0.203 237 D C 0.687 177.061 176.300 0.124 0.000 0.969 237 D CA 1.159 55.208 54.000 0.082 0.000 0.842 237 D CB 0.335 41.162 40.800 0.045 0.000 0.957 237 D HN 0.645 nan 8.370 nan 0.000 0.484 238 G N 0.218 109.124 108.800 0.178 0.000 2.719 238 G HA2 0.581 4.541 3.960 -0.000 0.000 0.298 238 G HA3 0.581 4.541 3.960 -0.000 0.000 0.298 238 G C -1.279 173.713 174.900 0.154 0.000 1.411 238 G CA -0.531 44.664 45.100 0.157 0.000 0.991 238 G HN -0.025 nan 8.290 nan 0.000 0.509 239 I N 1.340 121.957 120.570 0.078 0.000 2.498 239 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 239 I C -0.513 175.596 176.117 -0.014 0.000 1.032 239 I CA -1.085 60.227 61.300 0.020 0.000 1.073 239 I CB 2.547 40.532 38.000 -0.025 0.000 1.251 239 I HN 0.131 nan 8.210 nan 0.000 0.426 240 V N 4.798 124.710 119.914 -0.002 0.000 2.370 240 V HA 0.274 4.394 4.120 -0.000 0.000 0.279 240 V C 0.198 176.261 176.094 -0.051 0.000 1.029 240 V CA -0.347 61.944 62.300 -0.014 0.000 0.870 240 V CB 1.697 33.553 31.823 0.056 0.000 0.984 240 V HN 0.764 nan 8.190 nan 0.000 0.451 241 S N 4.715 120.346 115.700 -0.114 0.000 2.438 241 S HA 0.598 5.068 4.470 -0.000 0.000 0.293 241 S C 0.296 174.841 174.600 -0.092 0.000 1.141 241 S CA -0.383 57.740 58.200 -0.129 0.000 1.080 241 S CB 0.830 63.889 63.200 -0.235 0.000 0.978 241 S HN 1.013 nan 8.310 nan 0.000 0.479 242 A N 5.136 127.922 122.820 -0.057 0.000 2.807 242 A HA 0.589 4.909 4.320 -0.000 0.000 0.307 242 A C 0.926 178.405 177.584 -0.176 0.000 1.532 242 A CA -0.259 51.736 52.037 -0.071 0.000 1.215 242 A CB -0.772 18.238 19.000 0.017 0.000 1.127 242 A HN 0.967 nan 8.150 nan 0.000 0.543 243 G N 0.376 109.091 108.800 -0.142 0.000 2.553 243 G HA2 0.496 4.456 3.960 -0.000 0.000 0.278 243 G HA3 0.496 4.456 3.960 -0.000 0.000 0.278 243 G C 0.195 175.009 174.900 -0.144 0.000 1.349 243 G CA 0.220 45.234 45.100 -0.144 0.000 1.037 243 G HN 1.409 nan 8.290 nan 0.000 0.508 244 V N -2.074 117.783 119.914 -0.095 0.000 2.630 244 V HA 0.850 4.970 4.120 -0.000 0.000 0.305 244 V C 1.115 177.189 176.094 -0.033 0.000 1.046 244 V CA 0.244 62.503 62.300 -0.068 0.000 0.934 244 V CB 0.398 32.197 31.823 -0.040 0.000 1.003 244 V HN 2.255 nan 8.190 nan 0.000 0.451 245 G N 2.998 111.784 108.800 -0.022 0.000 2.582 245 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.288 245 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.288 245 G C 0.459 175.354 174.900 -0.008 0.000 1.247 245 G CA 0.695 45.790 45.100 -0.008 0.000 0.972 245 G HN 1.429 nan 8.290 nan 0.000 0.557 246 N N 2.692 121.394 118.700 0.002 0.000 2.906 246 N HA 0.371 5.111 4.740 -0.000 0.000 0.282 246 N C 1.470 176.982 175.510 0.004 0.000 1.293 246 N CA 1.654 54.708 53.050 0.007 0.000 1.059 246 N CB -1.050 37.447 38.487 0.017 0.000 1.388 246 N HN 2.026 nan 8.380 nan 0.000 0.533 247 G N -0.015 108.776 108.800 -0.015 0.000 2.141 247 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.231 247 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.231 247 G C 0.201 175.079 174.900 -0.037 0.000 0.984 247 G CA -0.309 44.770 45.100 -0.035 0.000 0.660 247 G HN 0.529 nan 8.290 nan 0.000 0.525 248 N N -0.162 118.532 118.700 -0.009 0.000 2.424 248 N HA 0.667 5.406 4.740 -0.000 0.000 0.257 248 N C 0.144 175.657 175.510 0.005 0.000 1.250 248 N CA 0.140 53.205 53.050 0.026 0.000 0.946 248 N CB 0.644 39.155 38.487 0.041 0.000 1.175 248 N HN 0.309 nan 8.380 nan 0.000 0.477 249 L N 1.401 122.664 121.223 0.066 0.000 2.370 249 L HA 0.376 4.716 4.340 -0.000 0.000 0.266 249 L C -0.518 176.419 176.870 0.111 0.000 1.002 249 L CA -0.933 53.937 54.840 0.050 0.000 0.818 249 L CB 1.052 43.097 42.059 -0.023 0.000 1.325 249 L HN 0.401 nan 8.230 nan 0.000 0.418 250 Y N 1.830 122.099 120.300 -0.051 0.000 2.425 250 Y HA 0.091 4.641 4.550 -0.000 0.000 0.331 250 Y C 1.520 177.418 175.900 -0.003 0.000 1.157 250 Y CA 0.030 58.094 58.100 -0.060 0.000 1.372 250 Y CB 0.730 39.097 38.460 -0.156 0.000 1.253 250 Y HN 0.522 nan 8.280 nan 0.000 0.536 251 K N 2.233 122.172 120.400 -0.768 0.000 2.044 251 K HA -0.273 4.047 4.320 -0.000 0.000 0.224 251 K C 2.095 178.605 176.600 -0.150 0.000 1.056 251 K CA 2.335 58.351 56.287 -0.451 0.000 0.962 251 K CB -0.790 31.377 32.500 -0.556 0.000 0.730 251 K HN 0.875 nan 8.250 nan 0.000 0.453 252 S N 0.420 116.072 115.700 -0.081 0.000 2.372 252 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 252 S C 2.137 176.800 174.600 0.105 0.000 1.044 252 S CA 1.697 59.961 58.200 0.108 0.000 1.050 252 S CB -0.314 63.036 63.200 0.251 0.000 0.901 252 S HN 0.133 nan 8.310 nan 0.000 0.447 253 V N 0.836 120.828 119.914 0.130 0.000 2.427 253 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 253 V C 1.853 177.959 176.094 0.021 0.000 1.051 253 V CA 1.520 63.848 62.300 0.047 0.000 1.048 253 V CB -0.738 31.090 31.823 0.010 0.000 0.666 253 V HN 0.400 nan 8.190 nan 0.000 0.456 254 F N 1.721 121.627 119.950 -0.073 0.000 2.046 254 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 254 F C 2.291 178.056 175.800 -0.058 0.000 1.123 254 F CA 2.100 60.044 58.000 -0.094 0.000 1.199 254 F CB -0.550 38.374 39.000 -0.127 0.000 0.972 254 F HN 0.230 nan 8.300 nan 0.000 0.474 255 D N -0.560 120.012 120.400 0.287 0.000 2.103 255 D HA -0.194 4.446 4.640 -0.000 0.000 0.190 255 D C 2.285 178.658 176.300 0.121 0.000 0.997 255 D CA 2.295 56.405 54.000 0.184 0.000 0.833 255 D CB -1.082 39.773 40.800 0.091 0.000 0.961 255 D HN 0.260 nan 8.370 nan 0.000 0.447 256 T N 1.026 115.626 114.554 0.077 0.000 2.699 256 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 256 T C 1.860 176.584 174.700 0.040 0.000 1.036 256 T CA 0.723 62.852 62.100 0.048 0.000 1.147 256 T CB -0.222 68.663 68.868 0.028 0.000 0.862 256 T HN -0.011 nan 8.240 nan 0.000 0.446 257 L N 0.508 121.734 121.223 0.004 0.000 2.179 257 L HA 0.253 4.592 4.340 -0.000 0.000 0.208 257 L C 2.634 179.586 176.870 0.138 0.000 1.096 257 L CA 1.083 55.912 54.840 -0.018 0.000 0.779 257 L CB -1.104 40.812 42.059 -0.238 0.000 0.922 257 L HN 0.214 nan 8.230 nan 0.000 0.443 258 A N -0.962 121.958 122.820 0.167 0.000 1.897 258 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 258 A C 2.420 180.095 177.584 0.152 0.000 1.181 258 A CA 1.977 54.131 52.037 0.194 0.000 0.620 258 A CB -0.973 18.123 19.000 0.161 0.000 0.821 258 A HN 0.488 nan 8.150 nan 0.000 0.443 259 T N -2.252 112.377 114.554 0.126 0.000 2.821 259 T HA 0.079 4.429 4.350 -0.000 0.000 0.267 259 T C 1.864 176.618 174.700 0.089 0.000 1.046 259 T CA 1.587 63.746 62.100 0.098 0.000 1.139 259 T CB -0.517 68.398 68.868 0.079 0.000 0.871 259 T HN 0.543 nan 8.240 nan 0.000 0.454 260 A N 1.170 124.044 122.820 0.090 0.000 2.121 260 A HA 0.521 4.840 4.320 -0.000 0.000 0.218 260 A C 2.549 180.194 177.584 0.101 0.000 1.154 260 A CA 1.297 53.383 52.037 0.082 0.000 0.679 260 A CB -0.977 18.062 19.000 0.065 0.000 0.795 260 A HN 0.797 nan 8.150 nan 0.000 0.458 261 A N -0.928 121.973 122.820 0.135 0.000 2.218 261 A HA 0.157 4.477 4.320 -0.000 0.000 0.209 261 A C 1.802 179.439 177.584 0.088 0.000 1.168 261 A CA 0.993 53.116 52.037 0.142 0.000 0.804 261 A CB -0.105 19.022 19.000 0.212 0.000 0.834 261 A HN 0.446 nan 8.150 nan 0.000 0.482 262 K N -0.547 119.899 120.400 0.077 0.000 2.353 262 K HA 0.024 4.344 4.320 -0.000 0.000 0.195 262 K C 0.891 177.521 176.600 0.051 0.000 1.031 262 K CA 0.958 57.278 56.287 0.056 0.000 1.079 262 K CB 0.412 32.945 32.500 0.055 0.000 0.857 262 K HN 0.478 nan 8.250 nan 0.000 0.535 263 T N -2.763 111.826 114.554 0.058 0.000 3.258 263 T HA 0.307 4.657 4.350 -0.000 0.000 0.263 263 T C 1.120 175.853 174.700 0.054 0.000 0.983 263 T CA 0.183 62.314 62.100 0.051 0.000 0.907 263 T CB 0.569 69.468 68.868 0.051 0.000 1.096 263 T HN 0.270 nan 8.240 nan 0.000 0.556 264 G N 1.286 110.120 108.800 0.057 0.000 2.320 264 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.242 264 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.242 264 G C 0.372 175.314 174.900 0.071 0.000 1.033 264 G CA 0.091 45.226 45.100 0.059 0.000 0.620 264 G HN 0.759 nan 8.290 nan 0.000 0.517 265 T N 2.424 117.025 114.554 0.078 0.000 2.831 265 T HA 0.445 4.795 4.350 -0.000 0.000 0.291 265 T C 0.759 175.517 174.700 0.097 0.000 0.981 265 T CA 0.648 62.801 62.100 0.089 0.000 1.174 265 T CB 1.124 70.047 68.868 0.090 0.000 0.929 265 T HN 1.424 nan 8.240 nan 0.000 0.532 266 A N 4.348 127.227 122.820 0.098 0.000 2.396 266 A HA 0.478 4.798 4.320 -0.000 0.000 0.279 266 A C 0.155 177.789 177.584 0.083 0.000 1.165 266 A CA -0.510 51.588 52.037 0.101 0.000 0.824 266 A CB 0.220 19.285 19.000 0.108 0.000 1.100 266 A HN 0.695 nan 8.150 nan 0.000 0.516 267 V N 4.335 124.303 119.914 0.089 0.000 2.370 267 V HA 0.322 4.442 4.120 -0.000 0.000 0.283 267 V C -0.176 175.869 176.094 -0.081 0.000 1.023 267 V CA -0.399 61.899 62.300 -0.004 0.000 0.857 267 V CB 1.558 33.361 31.823 -0.033 0.000 0.985 267 V HN 0.633 nan 8.190 nan 0.000 0.443 268 V N 6.881 126.709 119.914 -0.142 0.000 2.417 268 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 268 V C 0.220 176.170 176.094 -0.239 0.000 1.024 268 V CA -0.711 61.466 62.300 -0.204 0.000 0.861 268 V CB 1.856 33.571 31.823 -0.180 0.000 0.985 268 V HN 0.767 nan 8.190 nan 0.000 0.436 269 R N 3.326 123.672 120.500 -0.257 0.000 2.196 269 R HA 0.534 4.874 4.340 -0.000 0.000 0.340 269 R C 0.028 176.248 176.300 -0.134 0.000 1.043 269 R CA 0.061 56.023 56.100 -0.229 0.000 0.883 269 R CB 1.454 31.623 30.300 -0.217 0.000 1.078 269 R HN 0.760 nan 8.270 nan 0.000 0.462 270 S N 1.514 117.157 115.700 -0.095 0.000 2.921 270 S HA 0.588 5.058 4.470 -0.000 0.000 0.315 270 S C -0.910 173.665 174.600 -0.040 0.000 1.087 270 S CA -0.588 57.592 58.200 -0.033 0.000 0.877 270 S CB 1.964 65.174 63.200 0.017 0.000 1.340 270 S HN 0.420 nan 8.310 nan 0.000 0.622 271 S N -1.013 114.678 115.700 -0.016 0.000 2.546 271 S HA 0.447 4.917 4.470 -0.000 0.000 0.274 271 S C 0.339 174.925 174.600 -0.023 0.000 1.121 271 S CA -0.640 57.540 58.200 -0.034 0.000 0.887 271 S CB 1.404 64.592 63.200 -0.020 0.000 1.094 271 S HN 0.827 nan 8.310 nan 0.000 0.474 272 R N 1.774 122.232 120.500 -0.070 0.000 2.276 272 R HA 0.216 4.556 4.340 -0.000 0.000 0.203 272 R C 0.085 176.393 176.300 0.014 0.000 1.017 272 R CA 0.395 56.473 56.100 -0.036 0.000 1.010 272 R CB -0.771 29.398 30.300 -0.219 0.000 0.900 272 R HN 0.307 nan 8.270 nan 0.000 0.469 273 V N 3.861 123.772 119.914 -0.006 0.000 2.508 273 V HA 0.095 4.215 4.120 -0.000 0.000 0.281 273 V C -1.144 174.958 176.094 0.013 0.000 1.041 273 V CA -1.403 60.900 62.300 0.006 0.000 1.016 273 V CB 1.269 33.090 31.823 -0.004 0.000 0.984 273 V HN 0.215 nan 8.190 nan 0.000 0.478 274 P HA -0.016 nan 4.420 nan 0.000 0.226 274 P C 0.485 177.786 177.300 0.002 0.000 1.153 274 P CA 0.808 63.916 63.100 0.014 0.000 0.777 274 P CB 0.251 31.957 31.700 0.010 0.000 0.794 275 T N -4.375 110.176 114.554 -0.006 0.000 2.896 275 T HA 0.643 4.993 4.350 -0.000 0.000 0.297 275 T C -0.068 174.618 174.700 -0.023 0.000 1.108 275 T CA -0.078 62.010 62.100 -0.021 0.000 1.004 275 T CB 2.072 70.920 68.868 -0.033 0.000 1.159 275 T HN 0.277 nan 8.240 nan 0.000 0.499 276 G N 0.071 108.848 108.800 -0.039 0.000 2.699 276 G HA2 0.454 4.414 3.960 -0.000 0.000 0.686 276 G HA3 0.454 4.414 3.960 -0.000 0.000 0.686 276 G C -0.190 174.710 174.900 -0.001 0.000 1.301 276 G CA -0.303 44.778 45.100 -0.030 0.000 0.816 276 G HN 1.683 nan 8.290 nan 0.000 0.595 277 A N 0.086 122.913 122.820 0.012 0.000 2.302 277 A HA 0.851 5.170 4.320 -0.000 0.000 0.285 277 A C 0.706 178.310 177.584 0.033 0.000 1.105 277 A CA 0.547 52.608 52.037 0.039 0.000 0.816 277 A CB 0.898 19.934 19.000 0.060 0.000 1.067 277 A HN 1.581 nan 8.150 nan 0.000 0.489 278 T N 2.555 117.133 114.554 0.039 0.000 2.910 278 T HA 0.410 4.760 4.350 -0.000 0.000 0.323 278 T C 0.566 175.287 174.700 0.035 0.000 1.091 278 T CA 0.056 62.171 62.100 0.025 0.000 0.960 278 T CB -0.378 68.497 68.868 0.012 0.000 1.024 278 T HN 0.882 nan 8.240 nan 0.000 0.509 279 T N 1.931 116.508 114.554 0.037 0.000 2.856 279 T HA 0.252 4.602 4.350 -0.000 0.000 0.306 279 T C 0.300 175.028 174.700 0.047 0.000 1.062 279 T CA -0.797 61.330 62.100 0.045 0.000 1.083 279 T CB 0.726 69.619 68.868 0.042 0.000 0.984 279 T HN 0.478 nan 8.240 nan 0.000 0.542 280 Q N 1.145 120.976 119.800 0.052 0.000 2.352 280 Q HA 0.171 4.510 4.340 -0.000 0.000 0.260 280 Q C -0.270 175.765 176.000 0.058 0.000 0.976 280 Q CA -0.143 55.693 55.803 0.055 0.000 0.881 280 Q CB 0.141 28.912 28.738 0.055 0.000 1.235 280 Q HN 0.923 nan 8.270 nan 0.000 0.419 281 D N 1.513 121.956 120.400 0.071 0.000 6.046 281 D HA -0.246 4.394 4.640 -0.000 0.000 0.178 281 D C -0.265 176.072 176.300 0.062 0.000 1.205 281 D CA 0.701 54.746 54.000 0.075 0.000 0.863 281 D CB -0.396 40.443 40.800 0.065 0.000 1.299 281 D HN 0.566 nan 8.370 nan 0.000 0.724 282 A N 1.747 124.608 122.820 0.068 0.000 1.728 282 A HA 0.242 4.562 4.320 -0.000 0.000 0.202 282 A C 1.646 179.268 177.584 0.065 0.000 1.758 282 A CA 0.063 52.133 52.037 0.056 0.000 1.146 282 A CB -0.012 19.017 19.000 0.047 0.000 1.056 282 A HN 0.256 nan 8.150 nan 0.000 0.539 283 E N -0.679 119.567 120.200 0.076 0.000 2.364 283 E HA 0.314 4.664 4.350 -0.000 0.000 0.196 283 E C -0.382 176.298 176.600 0.134 0.000 0.990 283 E CA 0.571 57.022 56.400 0.084 0.000 0.886 283 E CB 0.830 30.570 29.700 0.067 0.000 0.866 283 E HN 0.204 nan 8.360 nan 0.000 0.493 284 V N 1.137 121.154 119.914 0.172 0.000 2.789 284 V HA 0.175 4.295 4.120 -0.000 0.000 0.311 284 V C -0.911 175.347 176.094 0.273 0.000 1.073 284 V CA -1.036 61.435 62.300 0.286 0.000 0.921 284 V CB 1.956 33.991 31.823 0.353 0.000 1.009 284 V HN -0.083 nan 8.190 nan 0.000 0.426 285 D N 2.664 123.264 120.400 0.333 0.000 2.545 285 D HA 0.074 4.714 4.640 -0.000 0.000 0.227 285 D C 1.073 177.500 176.300 0.212 0.000 1.150 285 D CA 0.072 54.194 54.000 0.204 0.000 1.046 285 D CB 0.304 41.163 40.800 0.098 0.000 1.098 285 D HN 0.482 nan 8.370 nan 0.000 0.502 286 D N 1.880 122.397 120.400 0.197 0.000 2.158 286 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 286 D C 1.786 178.098 176.300 0.021 0.000 0.995 286 D CA 1.221 55.322 54.000 0.167 0.000 0.846 286 D CB 0.030 40.929 40.800 0.165 0.000 0.941 286 D HN 0.516 nan 8.370 nan 0.000 0.456 287 A N 1.550 124.364 122.820 -0.010 0.000 1.851 287 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 287 A C 2.118 179.611 177.584 -0.151 0.000 1.195 287 A CA 2.148 54.149 52.037 -0.060 0.000 0.622 287 A CB -0.662 18.310 19.000 -0.047 0.000 0.831 287 A HN 0.227 nan 8.150 nan 0.000 0.444 288 K N -1.572 118.674 120.400 -0.256 0.000 2.113 288 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 288 K C 1.422 177.697 176.600 -0.542 0.000 1.047 288 K CA 2.094 58.109 56.287 -0.452 0.000 0.928 288 K CB -0.307 31.785 32.500 -0.679 0.000 0.716 288 K HN 0.625 nan 8.250 nan 0.000 0.446 289 Y N -1.178 118.949 120.300 -0.289 0.000 2.458 289 Y HA 0.285 4.835 4.550 -0.000 0.000 0.254 289 Y C 1.387 176.975 175.900 -0.520 0.000 1.120 289 Y CA 0.152 57.939 58.100 -0.520 0.000 1.282 289 Y CB 0.828 38.658 38.460 -1.049 0.000 1.109 289 Y HN 0.288 nan 8.280 nan 0.000 0.526 290 G N -0.017 108.661 108.800 -0.203 0.000 2.143 290 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 290 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 290 G C -0.126 174.806 174.900 0.054 0.000 0.991 290 G CA -0.329 44.731 45.100 -0.067 0.000 0.689 290 G HN 0.098 nan 8.290 nan 0.000 0.522 291 F N -0.339 119.639 119.950 0.046 0.000 2.444 291 F HA 0.571 5.098 4.527 -0.000 0.000 0.331 291 F C 0.959 176.732 175.800 -0.045 0.000 1.167 291 F CA -1.402 56.584 58.000 -0.024 0.000 1.262 291 F CB 1.114 40.082 39.000 -0.053 0.000 1.196 291 F HN -0.030 nan 8.300 nan 0.000 0.583 292 V N 1.627 121.602 119.914 0.102 0.000 2.459 292 V HA 0.680 4.799 4.120 -0.000 0.000 0.295 292 V C -0.090 175.899 176.094 -0.175 0.000 1.029 292 V CA -1.193 61.061 62.300 -0.077 0.000 0.874 292 V CB 1.298 32.988 31.823 -0.222 0.000 0.985 292 V HN 0.899 nan 8.190 nan 0.000 0.438 293 A N 2.999 125.740 122.820 -0.132 0.000 2.301 293 A HA 0.543 4.863 4.320 -0.000 0.000 0.298 293 A C 1.197 178.676 177.584 -0.175 0.000 1.185 293 A CA 0.176 52.147 52.037 -0.111 0.000 0.830 293 A CB 0.833 19.828 19.000 -0.008 0.000 1.112 293 A HN 1.134 nan 8.150 nan 0.000 0.508 294 S N 2.449 118.067 115.700 -0.136 0.000 2.474 294 S HA 0.297 4.767 4.470 -0.000 0.000 0.235 294 S C 1.443 176.185 174.600 0.237 0.000 0.997 294 S CA 0.976 59.201 58.200 0.043 0.000 0.949 294 S CB -0.812 62.453 63.200 0.108 0.000 0.766 294 S HN 2.560 nan 8.310 nan 0.000 0.517 295 G N 1.628 110.507 108.800 0.132 0.000 2.523 295 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.271 295 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.271 295 G C 0.696 175.669 174.900 0.121 0.000 1.146 295 G CA 1.040 46.225 45.100 0.142 0.000 0.961 295 G HN 1.254 nan 8.290 nan 0.000 0.549 296 T N -0.187 114.448 114.554 0.134 0.000 3.206 296 T HA 0.608 4.958 4.350 -0.000 0.000 0.253 296 T C 0.779 175.528 174.700 0.082 0.000 1.042 296 T CA 0.379 62.542 62.100 0.104 0.000 0.931 296 T CB -0.246 68.709 68.868 0.145 0.000 1.029 296 T HN 0.584 nan 8.240 nan 0.000 0.564 297 L N 3.404 124.693 121.223 0.110 0.000 2.275 297 L HA 0.455 4.795 4.340 -0.000 0.000 0.288 297 L C 0.325 177.254 176.870 0.099 0.000 1.046 297 L CA -1.122 53.773 54.840 0.091 0.000 0.805 297 L CB 0.751 42.907 42.059 0.161 0.000 1.193 297 L HN 0.303 nan 8.230 nan 0.000 0.426 298 N N 3.994 122.735 118.700 0.069 0.000 2.354 298 N HA 0.198 4.938 4.740 -0.000 0.000 0.246 298 N C -2.172 173.402 175.510 0.107 0.000 1.285 298 N CA -1.579 51.516 53.050 0.076 0.000 0.925 298 N CB 0.032 38.556 38.487 0.062 0.000 1.174 298 N HN 0.145 nan 8.380 nan 0.000 0.478 299 P HA -0.198 nan 4.420 nan 0.000 0.216 299 P C 0.948 178.334 177.300 0.144 0.000 1.157 299 P CA 1.974 65.141 63.100 0.112 0.000 0.880 299 P CB 0.072 31.838 31.700 0.110 0.000 0.791 300 Q N -0.650 119.237 119.800 0.144 0.000 2.124 300 Q HA -0.115 4.224 4.340 -0.000 0.000 0.202 300 Q C 2.052 178.186 176.000 0.223 0.000 0.977 300 Q CA 1.394 57.302 55.803 0.175 0.000 0.850 300 Q CB -0.485 28.351 28.738 0.165 0.000 0.901 300 Q HN 0.274 nan 8.270 nan 0.000 0.429 301 K N -0.004 120.516 120.400 0.201 0.000 2.098 301 K HA 0.129 4.449 4.320 -0.000 0.000 0.203 301 K C 2.103 178.896 176.600 0.323 0.000 1.051 301 K CA 0.975 57.415 56.287 0.254 0.000 0.957 301 K CB -0.231 32.299 32.500 0.050 0.000 0.738 301 K HN 0.176 nan 8.250 nan 0.000 0.447 302 A N 2.186 125.180 122.820 0.290 0.000 2.024 302 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 302 A C 2.197 180.007 177.584 0.378 0.000 1.164 302 A CA 1.518 53.808 52.037 0.422 0.000 0.643 302 A CB -0.506 18.708 19.000 0.356 0.000 0.806 302 A HN 0.258 nan 8.150 nan 0.000 0.451 303 R N -0.352 120.315 120.500 0.279 0.000 2.092 303 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 303 R C 1.773 178.220 176.300 0.244 0.000 1.119 303 R CA 1.606 57.855 56.100 0.248 0.000 0.970 303 R CB -0.337 30.095 30.300 0.219 0.000 0.864 303 R HN 0.307 nan 8.270 nan 0.000 0.440 304 V N 1.400 121.462 119.914 0.248 0.000 2.427 304 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 304 V C 2.189 178.253 176.094 -0.051 0.000 1.051 304 V CA 1.335 63.717 62.300 0.137 0.000 1.048 304 V CB -0.371 31.480 31.823 0.046 0.000 0.666 304 V HN 0.316 nan 8.190 nan 0.000 0.456 305 L N -0.846 120.354 121.223 -0.038 0.000 2.240 305 L HA 0.041 4.381 4.340 -0.000 0.000 0.211 305 L C 1.970 178.794 176.870 -0.078 0.000 1.106 305 L CA 1.431 56.124 54.840 -0.245 0.000 0.793 305 L CB -0.362 41.455 42.059 -0.404 0.000 0.927 305 L HN 0.240 nan 8.230 nan 0.000 0.446 306 L N -0.737 120.594 121.223 0.180 0.000 2.044 306 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 306 L C 2.450 179.407 176.870 0.145 0.000 1.075 306 L CA 1.678 56.684 54.840 0.278 0.000 0.747 306 L CB -0.790 41.450 42.059 0.300 0.000 0.903 306 L HN 0.351 nan 8.230 nan 0.000 0.435 307 Q N -0.965 118.905 119.800 0.116 0.000 2.062 307 Q HA -0.270 4.070 4.340 -0.000 0.000 0.209 307 Q C 2.089 178.105 176.000 0.027 0.000 0.996 307 Q CA 1.928 57.788 55.803 0.096 0.000 0.859 307 Q CB -0.325 28.503 28.738 0.150 0.000 0.920 307 Q HN 0.361 nan 8.270 nan 0.000 0.415 308 L N -0.218 120.922 121.223 -0.137 0.000 2.056 308 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 308 L C 2.301 179.180 176.870 0.014 0.000 1.078 308 L CA 1.846 56.493 54.840 -0.321 0.000 0.749 308 L CB -1.426 39.883 42.059 -1.251 0.000 0.901 308 L HN 0.153 nan 8.230 nan 0.000 0.433 309 A N -1.058 121.812 122.820 0.082 0.000 1.972 309 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 309 A C 2.166 179.871 177.584 0.201 0.000 1.169 309 A CA 1.052 53.264 52.037 0.291 0.000 0.635 309 A CB -0.675 18.489 19.000 0.273 0.000 0.810 309 A HN 0.388 nan 8.150 nan 0.000 0.446 310 L N 0.422 121.733 121.223 0.148 0.000 2.650 310 L HA -0.039 4.301 4.340 -0.000 0.000 0.235 310 L C 2.010 178.940 176.870 0.099 0.000 1.149 310 L CA 1.170 56.081 54.840 0.118 0.000 0.887 310 L CB -0.241 41.882 42.059 0.106 0.000 1.021 310 L HN 0.639 nan 8.230 nan 0.000 0.441 311 T N -6.131 108.492 114.554 0.116 0.000 3.054 311 T HA 0.090 4.440 4.350 -0.000 0.000 0.255 311 T C 1.410 176.166 174.700 0.092 0.000 1.035 311 T CA -0.080 62.078 62.100 0.098 0.000 0.941 311 T CB 0.668 69.600 68.868 0.105 0.000 1.026 311 T HN 0.077 nan 8.240 nan 0.000 0.533 312 Q N 1.066 120.930 119.800 0.107 0.000 2.622 312 Q HA 0.397 4.737 4.340 -0.000 0.000 0.208 312 Q C 1.049 177.080 176.000 0.052 0.000 0.911 312 Q CA 0.876 56.715 55.803 0.060 0.000 0.893 312 Q CB 0.752 29.510 28.738 0.033 0.000 1.124 312 Q HN 0.487 nan 8.270 nan 0.000 0.634 313 T N -1.474 113.125 114.554 0.076 0.000 2.831 313 T HA 0.562 4.912 4.350 -0.000 0.000 0.287 313 T C -0.665 174.085 174.700 0.083 0.000 1.070 313 T CA -0.540 61.601 62.100 0.069 0.000 1.010 313 T CB 1.302 70.211 68.868 0.069 0.000 1.264 313 T HN 0.055 nan 8.240 nan 0.000 0.532 314 K N 0.223 120.667 120.400 0.073 0.000 2.562 314 K HA 0.222 4.542 4.320 -0.000 0.000 0.201 314 K C -0.836 175.808 176.600 0.073 0.000 1.131 314 K CA -0.232 56.100 56.287 0.075 0.000 1.059 314 K CB 0.536 33.072 32.500 0.060 0.000 0.913 314 K HN 0.522 nan 8.250 nan 0.000 0.563 315 D N 1.196 121.640 120.400 0.073 0.000 2.347 315 D HA 0.125 4.765 4.640 -0.000 0.000 0.235 315 D C -1.875 174.474 176.300 0.081 0.000 1.149 315 D CA -2.417 51.623 54.000 0.067 0.000 0.850 315 D CB 1.712 42.546 40.800 0.056 0.000 1.061 315 D HN -0.103 nan 8.370 nan 0.000 0.487 316 P HA -0.198 nan 4.420 nan 0.000 0.217 316 P C 1.169 178.518 177.300 0.082 0.000 1.151 316 P CA 1.220 64.370 63.100 0.083 0.000 0.849 316 P CB 0.245 31.987 31.700 0.070 0.000 0.787 317 Q N -0.893 118.947 119.800 0.066 0.000 2.291 317 Q HA -0.170 4.170 4.340 -0.000 0.000 0.205 317 Q C 2.097 178.146 176.000 0.082 0.000 0.970 317 Q CA 1.200 57.041 55.803 0.063 0.000 0.876 317 Q CB -0.389 28.375 28.738 0.044 0.000 0.935 317 Q HN 0.488 nan 8.270 nan 0.000 0.455 318 Q N -0.017 119.837 119.800 0.091 0.000 2.302 318 Q HA 0.058 4.398 4.340 -0.000 0.000 0.202 318 Q C 1.951 178.047 176.000 0.160 0.000 0.936 318 Q CA 0.117 55.983 55.803 0.105 0.000 0.886 318 Q CB 0.316 29.105 28.738 0.084 0.000 0.986 318 Q HN 0.329 nan 8.270 nan 0.000 0.487 319 I N 0.179 120.860 120.570 0.185 0.000 2.286 319 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 319 I C 2.329 178.676 176.117 0.382 0.000 1.104 319 I CA 0.743 62.217 61.300 0.290 0.000 1.397 319 I CB -0.115 38.037 38.000 0.253 0.000 1.072 319 I HN 0.216 nan 8.210 nan 0.000 0.417 320 Q N 1.650 121.587 119.800 0.229 0.000 2.030 320 Q HA -0.280 4.060 4.340 -0.000 0.000 0.204 320 Q C 2.134 178.284 176.000 0.251 0.000 0.986 320 Q CA 2.259 58.186 55.803 0.207 0.000 0.843 320 Q CB -0.391 28.413 28.738 0.110 0.000 0.904 320 Q HN 0.657 nan 8.270 nan 0.000 0.420 321 Q N -0.590 119.322 119.800 0.186 0.000 2.181 321 Q HA -0.150 4.190 4.340 -0.000 0.000 0.205 321 Q C 2.006 178.122 176.000 0.194 0.000 0.980 321 Q CA 1.752 57.645 55.803 0.150 0.000 0.862 321 Q CB -0.487 28.312 28.738 0.101 0.000 0.905 321 Q HN 0.460 nan 8.270 nan 0.000 0.429 322 I N -0.256 120.487 120.570 0.288 0.000 2.252 322 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 322 I C 1.590 177.901 176.117 0.324 0.000 1.102 322 I CA 1.032 62.557 61.300 0.374 0.000 1.385 322 I CB -0.205 38.010 38.000 0.359 0.000 1.064 322 I HN 0.112 nan 8.210 nan 0.000 0.414 323 F N 1.156 121.232 119.950 0.208 0.000 2.451 323 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 323 F C 1.886 177.755 175.800 0.116 0.000 1.101 323 F CA 0.912 59.017 58.000 0.176 0.000 1.436 323 F CB -0.388 38.697 39.000 0.141 0.000 1.074 323 F HN 0.144 nan 8.300 nan 0.000 0.553 324 N N -0.551 118.279 118.700 0.218 0.000 2.270 324 N HA 0.028 4.768 4.740 -0.000 0.000 0.198 324 N C 1.211 176.707 175.510 -0.023 0.000 1.117 324 N CA 0.375 53.484 53.050 0.098 0.000 0.845 324 N CB 0.313 38.848 38.487 0.080 0.000 0.980 324 N HN 0.452 nan 8.380 nan 0.000 0.486 325 Q N -1.276 118.461 119.800 -0.104 0.000 2.459 325 Q HA 0.187 4.527 4.340 -0.000 0.000 0.260 325 Q C -0.290 175.376 176.000 -0.557 0.000 0.828 325 Q CA 0.267 55.813 55.803 -0.428 0.000 0.987 325 Q CB 0.913 29.205 28.738 -0.744 0.000 1.216 325 Q HN 0.192 nan 8.270 nan 0.000 0.558 326 Y N 0.000 120.324 120.300 0.040 0.000 2.660 326 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 326 Y CA 0.000 58.141 58.100 0.069 0.000 1.940 326 Y CB 0.000 38.513 38.460 0.089 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758