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 2cav_1_A DATA FIRST_RESID 46 DATA SEQUENCE NNPYLFRSNK FLTLFKNQHG SLRLLQRFNE DTEKLENLRD YRVLEYCSKP DATA SEQUENCE NTLLLPHHSD SDLLVLVLEG QAILVLVNPD GRDTYKLDQG DAIKIQAGTP DATA SEQUENCE FYLINPDNNQ NLRILKFAIT FRRPGTVEDF FLSSTKRLPS YLSAFSKNFL DATA SEQUENCE EASYDSPYDE IEQTLLQEEQ EGVIVKMPKD XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE DKPFNLRSRD PIYSNNYGKL YEITPEKNSQ LRDLDILLNC LQMNEGALFV DATA SEQUENCE PHYNSRATVI LVANEGRAEV ELVGLXXXXX XXXXXXQLRR YAATLSEGDI DATA SEQUENCE IVIPSSFPVA LKAASDLNMV GIGVNAENNE RNFLAGHKEN VIRQIPRQVS DATA SEQUENCE DLTFPGSGEE VEELLENQKE SYFVDGQ 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 46 N HA 0.000 nan 4.740 nan 0.000 0.220 46 N C 0.000 175.570 175.510 0.100 0.000 1.280 46 N CA 0.000 53.077 53.050 0.046 0.000 0.885 46 N CB 0.000 38.507 38.487 0.034 0.000 1.341 47 N N 1.408 120.127 118.700 0.032 0.000 2.696 47 N HA 0.333 5.073 4.740 -0.000 0.000 0.246 47 N C -2.306 173.065 175.510 -0.232 0.000 1.057 47 N CA -1.966 51.091 53.050 0.012 0.000 0.867 47 N CB 1.482 40.033 38.487 0.107 0.000 1.141 47 N HN 0.139 nan 8.380 nan 0.000 0.517 48 P HA -0.076 nan 4.420 nan 0.000 0.228 48 P C 0.020 176.909 177.300 -0.684 0.000 1.151 48 P CA 0.984 63.718 63.100 -0.610 0.000 0.770 48 P CB 0.017 31.298 31.700 -0.697 0.000 0.786 49 Y N -0.788 119.379 120.300 -0.222 0.000 2.524 49 Y HA 0.340 4.889 4.550 -0.000 0.000 0.266 49 Y C 0.957 176.876 175.900 0.031 0.000 1.180 49 Y CA -0.684 57.386 58.100 -0.050 0.000 1.244 49 Y CB -0.084 38.313 38.460 -0.105 0.000 1.125 49 Y HN -0.120 nan 8.280 nan 0.000 0.524 50 L N 0.241 121.422 121.223 -0.071 0.000 2.305 50 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 50 L C -1.599 175.111 176.870 -0.267 0.000 1.013 50 L CA -0.582 54.249 54.840 -0.014 0.000 0.819 50 L CB 0.457 42.514 42.059 -0.004 0.000 1.227 50 L HN -0.052 nan 8.230 nan 0.000 0.417 51 F N 4.728 124.745 119.950 0.112 0.000 2.434 51 F HA 0.529 5.055 4.527 -0.000 0.000 0.367 51 F C 0.491 176.360 175.800 0.115 0.000 1.093 51 F CA -0.540 57.511 58.000 0.086 0.000 1.085 51 F CB 0.902 39.947 39.000 0.075 0.000 1.322 51 F HN 0.369 nan 8.300 nan 0.000 0.452 52 R N 0.787 121.387 120.500 0.167 0.000 2.539 52 R HA 0.169 4.509 4.340 -0.000 0.000 0.275 52 R C 1.339 177.788 176.300 0.247 0.000 1.077 52 R CA -0.046 56.160 56.100 0.176 0.000 1.097 52 R CB 0.909 31.270 30.300 0.102 0.000 1.018 52 R HN 0.611 nan 8.270 nan 0.000 0.483 53 S N 1.776 117.633 115.700 0.262 0.000 2.441 53 S HA -0.198 4.272 4.470 -0.000 0.000 0.242 53 S C 1.465 176.234 174.600 0.282 0.000 1.018 53 S CA 1.666 60.058 58.200 0.320 0.000 0.988 53 S CB -0.343 62.943 63.200 0.144 0.000 0.778 53 S HN 0.746 nan 8.310 nan 0.000 0.498 54 N N 1.135 119.944 118.700 0.182 0.000 2.515 54 N HA -0.062 4.678 4.740 -0.000 0.000 0.185 54 N C 1.043 176.639 175.510 0.143 0.000 1.109 54 N CA 0.622 53.752 53.050 0.133 0.000 0.903 54 N CB -0.078 38.458 38.487 0.082 0.000 0.969 54 N HN 0.329 nan 8.380 nan 0.000 0.450 55 K N -0.653 119.855 120.400 0.181 0.000 2.374 55 K HA 0.196 4.516 4.320 -0.000 0.000 0.196 55 K C -0.373 176.283 176.600 0.094 0.000 1.023 55 K CA -0.271 56.089 56.287 0.121 0.000 1.103 55 K CB 0.106 32.676 32.500 0.117 0.000 0.848 55 K HN -0.056 nan 8.250 nan 0.000 0.528 56 F N 0.743 120.730 119.950 0.061 0.000 2.382 56 F HA 0.239 4.765 4.527 -0.001 0.000 0.331 56 F C 0.110 175.925 175.800 0.025 0.000 1.121 56 F CA -0.654 57.369 58.000 0.038 0.000 1.183 56 F CB 0.765 39.791 39.000 0.043 0.000 1.207 56 F HN -0.115 nan 8.300 nan 0.000 0.555 57 L N 1.175 122.528 121.223 0.216 0.000 2.342 57 L HA 0.553 4.893 4.340 -0.000 0.000 0.271 57 L C -0.536 176.411 176.870 0.129 0.000 1.008 57 L CA -0.153 54.762 54.840 0.125 0.000 0.818 57 L CB 1.947 44.041 42.059 0.059 0.000 1.296 57 L HN 0.482 nan 8.230 nan 0.000 0.427 58 T N 5.649 120.252 114.554 0.082 0.000 2.723 58 T HA 0.302 4.652 4.350 -0.000 0.000 0.297 58 T C 1.420 176.161 174.700 0.068 0.000 0.925 58 T CA -0.198 61.941 62.100 0.065 0.000 1.030 58 T CB 0.464 69.341 68.868 0.016 0.000 0.905 58 T HN 0.569 nan 8.240 nan 0.000 0.502 59 L N 2.259 123.546 121.223 0.108 0.000 2.102 59 L HA 0.352 4.692 4.340 -0.000 0.000 0.202 59 L C 0.393 177.374 176.870 0.184 0.000 1.076 59 L CA 0.927 55.842 54.840 0.124 0.000 0.761 59 L CB 0.090 42.235 42.059 0.144 0.000 0.921 59 L HN 0.541 nan 8.230 nan 0.000 0.444 60 F N -0.036 119.920 119.950 0.010 0.000 2.641 60 F HA 0.509 5.036 4.527 -0.000 0.000 0.308 60 F C -0.854 174.949 175.800 0.004 0.000 1.105 60 F CA -1.038 56.955 58.000 -0.013 0.000 0.964 60 F CB 1.474 40.448 39.000 -0.043 0.000 1.294 60 F HN -0.280 nan 8.300 nan 0.000 0.442 61 K N 4.376 124.137 120.400 -1.066 0.000 2.561 61 K HA 0.556 4.875 4.320 -0.000 0.000 0.254 61 K C -1.995 174.075 176.600 -0.882 0.000 0.942 61 K CA -0.574 55.289 56.287 -0.705 0.000 0.818 61 K CB 1.437 33.739 32.500 -0.330 0.000 1.306 61 K HN 0.892 nan 8.250 nan 0.000 0.435 62 N N 1.055 119.436 118.700 -0.532 0.000 3.243 62 N HA 0.042 4.782 4.740 -0.000 0.000 0.280 62 N C 0.134 175.507 175.510 -0.228 0.000 1.545 62 N CA -0.649 52.200 53.050 -0.335 0.000 0.854 62 N CB 0.579 38.961 38.487 -0.175 0.000 1.612 62 N HN 0.534 nan 8.380 nan 0.000 0.577 63 Q N -0.247 119.381 119.800 -0.286 0.000 2.439 63 Q HA -0.143 4.196 4.340 -0.000 0.000 0.211 63 Q C -0.085 175.670 176.000 -0.408 0.000 0.978 63 Q CA 1.733 57.322 55.803 -0.357 0.000 0.897 63 Q CB -0.748 27.747 28.738 -0.406 0.000 0.956 63 Q HN 0.831 nan 8.270 nan 0.000 0.483 64 H N -0.376 118.702 119.070 0.014 0.000 2.575 64 H HA 0.467 5.023 4.556 -0.000 0.000 0.267 64 H C 0.827 176.166 175.328 0.018 0.000 0.966 64 H CA 0.239 56.307 56.048 0.032 0.000 1.165 64 H CB 0.984 30.790 29.762 0.072 0.000 1.433 64 H HN 0.483 nan 8.280 nan 0.000 0.544 65 G N -0.557 108.288 108.800 0.074 0.000 2.333 65 G HA2 0.371 4.330 3.960 -0.000 0.000 0.288 65 G HA3 0.371 4.330 3.960 -0.000 0.000 0.288 65 G C -1.427 173.483 174.900 0.018 0.000 1.286 65 G CA -0.359 44.738 45.100 -0.004 0.000 0.865 65 G HN 0.395 nan 8.290 nan 0.000 0.506 66 S N -1.765 113.936 115.700 0.002 0.000 2.588 66 S HA 0.771 5.240 4.470 -0.000 0.000 0.269 66 S C -1.854 172.870 174.600 0.206 0.000 1.157 66 S CA -0.723 57.531 58.200 0.089 0.000 0.824 66 S CB 2.010 65.192 63.200 -0.029 0.000 1.126 66 S HN 1.756 nan 8.310 nan 0.000 0.464 67 L N 1.144 122.524 121.223 0.262 0.000 2.406 67 L HA 0.710 5.050 4.340 -0.000 0.000 0.272 67 L C -0.858 176.130 176.870 0.197 0.000 0.980 67 L CA -0.265 54.751 54.840 0.292 0.000 0.831 67 L CB 1.584 43.845 42.059 0.336 0.000 1.253 67 L HN 0.880 nan 8.230 nan 0.000 0.406 68 R N 4.244 124.855 120.500 0.184 0.000 2.807 68 R HA 0.761 5.101 4.340 -0.000 0.000 0.276 68 R C -1.712 174.785 176.300 0.328 0.000 0.979 68 R CA -1.127 55.102 56.100 0.215 0.000 0.928 68 R CB 2.464 32.858 30.300 0.156 0.000 1.191 68 R HN 0.455 nan 8.270 nan 0.000 0.471 69 L N 2.467 123.868 121.223 0.297 0.000 2.381 69 L HA 0.373 4.713 4.340 -0.000 0.000 0.274 69 L C -1.195 175.673 176.870 -0.004 0.000 0.988 69 L CA -0.960 53.984 54.840 0.173 0.000 0.824 69 L CB 1.659 43.754 42.059 0.061 0.000 1.263 69 L HN 0.517 nan 8.230 nan 0.000 0.410 70 L N 4.467 125.482 121.223 -0.348 0.000 2.456 70 L HA 0.268 4.607 4.340 -0.000 0.000 0.272 70 L C 0.420 177.003 176.870 -0.478 0.000 1.189 70 L CA 0.477 54.823 54.840 -0.823 0.000 0.846 70 L CB 0.689 42.053 42.059 -1.157 0.000 1.111 70 L HN 0.900 nan 8.230 nan 0.000 0.475 71 Q N 4.119 123.710 119.800 -0.348 0.000 2.479 71 Q HA 0.084 4.424 4.340 -0.000 0.000 0.267 71 Q C -0.377 175.432 176.000 -0.318 0.000 1.071 71 Q CA -0.179 55.504 55.803 -0.202 0.000 0.935 71 Q CB 0.265 28.976 28.738 -0.044 0.000 1.295 71 Q HN 0.580 nan 8.270 nan 0.000 0.476 72 R N 0.952 121.336 120.500 -0.194 0.000 2.538 72 R HA -0.051 4.289 4.340 -0.000 0.000 0.282 72 R C 0.443 176.666 176.300 -0.129 0.000 1.009 72 R CA -0.062 55.928 56.100 -0.182 0.000 1.063 72 R CB 0.183 30.446 30.300 -0.062 0.000 0.945 72 R HN 0.642 nan 8.270 nan 0.000 0.414 73 F N 1.791 121.686 119.950 -0.092 0.000 2.120 73 F HA -0.241 4.286 4.527 -0.000 0.000 0.300 73 F C 1.867 177.725 175.800 0.097 0.000 1.095 73 F CA 1.695 59.643 58.000 -0.086 0.000 1.249 73 F CB -0.258 38.683 39.000 -0.100 0.000 0.995 73 F HN 0.579 nan 8.300 nan 0.000 0.480 74 N N -0.096 118.747 118.700 0.237 0.000 2.378 74 N HA 0.003 4.743 4.740 -0.000 0.000 0.243 74 N C 0.995 176.566 175.510 0.102 0.000 1.137 74 N CA 0.216 53.360 53.050 0.157 0.000 0.862 74 N CB -0.349 38.203 38.487 0.110 0.000 1.116 74 N HN 0.239 nan 8.380 nan 0.000 0.499 75 E N 1.548 121.814 120.200 0.111 0.000 2.023 75 E HA -0.204 4.145 4.350 -0.000 0.000 0.196 75 E C -0.380 176.246 176.600 0.042 0.000 1.003 75 E CA 1.832 58.269 56.400 0.061 0.000 0.809 75 E CB -0.068 29.667 29.700 0.059 0.000 0.755 75 E HN 0.567 nan 8.360 nan 0.000 0.449 76 D N -0.935 119.490 120.400 0.041 0.000 2.891 76 D HA 0.237 4.876 4.640 -0.000 0.000 0.332 76 D C -0.737 175.554 176.300 -0.014 0.000 1.369 76 D CA -0.307 53.696 54.000 0.005 0.000 0.827 76 D CB 0.615 41.406 40.800 -0.014 0.000 1.141 76 D HN 0.036 nan 8.370 nan 0.000 0.464 77 T N -0.817 113.739 114.554 0.004 0.000 3.012 77 T HA 0.272 4.622 4.350 -0.000 0.000 0.330 77 T C -0.300 174.405 174.700 0.008 0.000 1.321 77 T CA -0.539 61.548 62.100 -0.022 0.000 1.067 77 T CB 1.439 70.259 68.868 -0.080 0.000 1.235 77 T HN -0.158 nan 8.240 nan 0.000 0.479 78 E N 2.060 122.263 120.200 0.005 0.000 2.299 78 E HA 0.177 4.527 4.350 -0.000 0.000 0.193 78 E C 1.635 178.256 176.600 0.035 0.000 0.998 78 E CA 0.554 56.969 56.400 0.025 0.000 0.851 78 E CB 0.017 29.732 29.700 0.025 0.000 0.795 78 E HN 0.629 nan 8.360 nan 0.000 0.492 79 K N 0.423 120.836 120.400 0.020 0.000 2.360 79 K HA -0.015 4.305 4.320 -0.000 0.000 0.201 79 K C 0.632 177.277 176.600 0.075 0.000 1.046 79 K CA 0.744 57.062 56.287 0.052 0.000 0.940 79 K CB 0.009 32.517 32.500 0.013 0.000 0.748 79 K HN 0.175 nan 8.250 nan 0.000 0.465 80 L N 0.428 121.691 121.223 0.067 0.000 3.141 80 L HA 0.133 4.473 4.340 -0.000 0.000 0.267 80 L C 0.917 177.836 176.870 0.083 0.000 1.281 80 L CA -0.311 54.577 54.840 0.081 0.000 1.037 80 L CB 0.497 42.629 42.059 0.121 0.000 1.407 80 L HN -0.095 nan 8.230 nan 0.000 0.566 81 E N 1.683 121.923 120.200 0.067 0.000 2.171 81 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 81 E C 1.828 178.468 176.600 0.066 0.000 0.997 81 E CA 1.310 57.746 56.400 0.061 0.000 0.810 81 E CB -0.080 29.648 29.700 0.047 0.000 0.738 81 E HN 0.603 nan 8.360 nan 0.000 0.467 82 N N 0.053 118.790 118.700 0.062 0.000 2.550 82 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 82 N C 1.299 176.901 175.510 0.153 0.000 1.110 82 N CA 0.553 53.651 53.050 0.080 0.000 0.912 82 N CB -0.188 38.328 38.487 0.048 0.000 0.968 82 N HN 0.259 nan 8.380 nan 0.000 0.448 83 L N 0.270 121.582 121.223 0.148 0.000 2.766 83 L HA 0.255 4.595 4.340 -0.000 0.000 0.242 83 L C 2.231 179.285 176.870 0.307 0.000 1.136 83 L CA -0.210 54.796 54.840 0.276 0.000 0.933 83 L CB 0.078 42.123 42.059 -0.022 0.000 1.241 83 L HN 0.133 nan 8.230 nan 0.000 0.522 84 R N -0.446 120.145 120.500 0.151 0.000 2.211 84 R HA -0.172 4.168 4.340 -0.000 0.000 0.240 84 R C 0.580 176.862 176.300 -0.030 0.000 1.144 84 R CA 1.708 57.855 56.100 0.078 0.000 0.992 84 R CB -0.374 29.947 30.300 0.036 0.000 0.869 84 R HN 0.188 nan 8.270 nan 0.000 0.462 85 D N -0.482 119.801 120.400 -0.194 0.000 2.340 85 D HA 0.033 4.673 4.640 -0.000 0.000 0.220 85 D C -0.528 175.448 176.300 -0.539 0.000 1.039 85 D CA 0.575 54.331 54.000 -0.406 0.000 0.866 85 D CB 0.073 40.537 40.800 -0.559 0.000 0.913 85 D HN 0.258 nan 8.370 nan 0.000 0.523 86 Y N 0.186 120.485 120.300 -0.002 0.000 2.409 86 Y HA 0.543 5.093 4.550 -0.000 0.000 0.339 86 Y C 0.790 176.613 175.900 -0.129 0.000 1.033 86 Y CA -0.922 57.087 58.100 -0.151 0.000 1.094 86 Y CB 1.337 39.748 38.460 -0.080 0.000 1.210 86 Y HN -0.440 nan 8.280 nan 0.000 0.456 87 R N 1.188 121.586 120.500 -0.170 0.000 2.795 87 R HA 0.713 5.053 4.340 -0.000 0.000 0.275 87 R C -1.643 174.553 176.300 -0.174 0.000 0.981 87 R CA -1.208 54.775 56.100 -0.195 0.000 0.917 87 R CB 2.344 32.544 30.300 -0.167 0.000 1.202 87 R HN 0.503 nan 8.270 nan 0.000 0.469 88 V N 3.718 123.560 119.914 -0.121 0.000 2.495 88 V HA 0.523 4.642 4.120 -0.000 0.000 0.298 88 V C -0.522 175.656 176.094 0.141 0.000 1.031 88 V CA -0.679 61.681 62.300 0.100 0.000 0.871 88 V CB 1.872 33.794 31.823 0.166 0.000 0.988 88 V HN 0.474 nan 8.190 nan 0.000 0.432 89 L N 3.917 125.291 121.223 0.252 0.000 2.323 89 L HA 0.686 5.026 4.340 -0.000 0.000 0.265 89 L C -0.243 176.822 176.870 0.325 0.000 1.012 89 L CA -0.306 54.717 54.840 0.305 0.000 0.820 89 L CB 1.959 44.146 42.059 0.212 0.000 1.334 89 L HN 0.619 nan 8.230 nan 0.000 0.427 90 E N 1.130 121.493 120.200 0.272 0.000 2.246 90 E HA 0.276 4.626 4.350 -0.000 0.000 0.266 90 E C -2.109 174.606 176.600 0.192 0.000 0.880 90 E CA -0.630 55.850 56.400 0.134 0.000 0.762 90 E CB 1.973 31.574 29.700 -0.164 0.000 1.180 90 E HN 0.511 nan 8.360 nan 0.000 0.416 91 Y N 4.204 124.546 120.300 0.070 0.000 2.341 91 Y HA 0.479 5.029 4.550 -0.000 0.000 0.338 91 Y C -1.415 174.521 175.900 0.061 0.000 0.965 91 Y CA -1.036 57.117 58.100 0.088 0.000 1.108 91 Y CB 1.214 39.753 38.460 0.132 0.000 1.180 91 Y HN 0.596 nan 8.280 nan 0.000 0.458 92 C N 6.426 125.395 119.300 -0.551 0.000 2.431 92 C HA 0.899 5.359 4.460 -0.000 0.000 0.321 92 C C -1.143 173.460 174.990 -0.645 0.000 1.202 92 C CA 0.080 58.804 59.018 -0.490 0.000 1.398 92 C CB -0.142 27.462 27.740 -0.226 0.000 2.047 92 C HN 1.003 nan 8.230 nan 0.000 0.465 93 S N 4.813 120.212 115.700 -0.500 0.000 2.546 93 S HA 0.655 5.125 4.470 -0.000 0.000 0.274 93 S C -1.142 173.407 174.600 -0.084 0.000 1.121 93 S CA -0.789 57.251 58.200 -0.268 0.000 0.887 93 S CB 1.262 64.337 63.200 -0.207 0.000 1.094 93 S HN 0.859 nan 8.310 nan 0.000 0.474 94 K N 1.158 121.556 120.400 -0.003 0.000 2.149 94 K HA 0.474 4.794 4.320 -0.000 0.000 0.245 94 K C -2.608 174.021 176.600 0.049 0.000 1.024 94 K CA -1.785 54.519 56.287 0.028 0.000 0.899 94 K CB -0.006 32.532 32.500 0.064 0.000 1.038 94 K HN 0.408 nan 8.250 nan 0.000 0.496 95 P HA -0.039 nan 4.420 nan 0.000 0.268 95 P C -1.093 176.235 177.300 0.046 0.000 1.208 95 P CA 0.387 63.514 63.100 0.044 0.000 0.777 95 P CB 0.214 31.935 31.700 0.034 0.000 0.875 96 N N -1.707 117.018 118.700 0.042 0.000 2.705 96 N HA -0.157 4.583 4.740 -0.000 0.000 0.255 96 N C -0.443 175.075 175.510 0.013 0.000 1.008 96 N CA 0.868 53.936 53.050 0.030 0.000 0.742 96 N CB -1.380 37.118 38.487 0.019 0.000 0.906 96 N HN 0.576 nan 8.380 nan 0.000 0.541 97 T N -2.569 112.010 114.554 0.042 0.000 2.930 97 T HA 0.746 5.096 4.350 -0.000 0.000 0.290 97 T C -0.599 174.157 174.700 0.094 0.000 1.052 97 T CA -1.044 61.078 62.100 0.036 0.000 1.017 97 T CB 2.577 71.496 68.868 0.085 0.000 1.137 97 T HN 0.156 nan 8.240 nan 0.000 0.511 98 L N 1.695 122.968 121.223 0.084 0.000 2.410 98 L HA 0.774 5.114 4.340 -0.000 0.000 0.270 98 L C -1.581 175.369 176.870 0.134 0.000 0.983 98 L CA -1.106 53.804 54.840 0.116 0.000 0.822 98 L CB 1.879 43.964 42.059 0.043 0.000 1.285 98 L HN 0.831 nan 8.230 nan 0.000 0.409 99 L N 5.512 126.836 121.223 0.168 0.000 2.264 99 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 99 L C -0.885 176.056 176.870 0.118 0.000 1.044 99 L CA -0.087 54.812 54.840 0.099 0.000 0.807 99 L CB 0.869 42.895 42.059 -0.054 0.000 1.192 99 L HN 0.633 nan 8.230 nan 0.000 0.425 100 L N 7.218 128.493 121.223 0.086 0.000 2.483 100 L HA 0.236 4.575 4.340 -0.000 0.000 0.276 100 L C -1.685 175.338 176.870 0.253 0.000 1.213 100 L CA -1.655 53.258 54.840 0.122 0.000 0.843 100 L CB -0.139 41.960 42.059 0.067 0.000 1.107 100 L HN 0.548 nan 8.230 nan 0.000 0.487 101 P HA -0.032 nan 4.420 nan 0.000 0.263 101 P C -1.047 176.325 177.300 0.120 0.000 1.175 101 P CA 0.688 63.900 63.100 0.186 0.000 0.761 101 P CB 0.279 32.071 31.700 0.154 0.000 0.794 102 H N 0.270 119.117 119.070 -0.372 0.000 2.987 102 H HA 0.388 4.944 4.556 -0.000 0.000 0.316 102 H C -0.956 174.181 175.328 -0.317 0.000 1.380 102 H CA -0.772 54.967 56.048 -0.514 0.000 1.160 102 H CB 0.905 29.760 29.762 -1.512 0.000 1.865 102 H HN 0.628 nan 8.280 nan 0.000 0.521 103 H N -0.018 118.907 119.070 -0.242 0.000 2.679 103 H HA 0.672 5.228 4.556 -0.000 0.000 0.367 103 H C -1.130 174.203 175.328 0.009 0.000 1.162 103 H CA -0.652 55.322 56.048 -0.124 0.000 1.181 103 H CB 2.282 32.045 29.762 0.001 0.000 1.693 103 H HN 0.524 nan 8.280 nan 0.000 0.538 104 S N 0.158 115.946 115.700 0.147 0.000 2.638 104 S HA 0.095 4.564 4.470 -0.000 0.000 0.298 104 S C 0.479 175.197 174.600 0.197 0.000 1.111 104 S CA -0.428 57.847 58.200 0.124 0.000 1.027 104 S CB 0.993 64.282 63.200 0.148 0.000 1.064 104 S HN 0.794 nan 8.310 nan 0.000 0.525 105 D N 1.376 121.855 120.400 0.131 0.000 2.340 105 D HA 0.153 4.793 4.640 -0.000 0.000 0.220 105 D C 0.058 176.283 176.300 -0.126 0.000 1.039 105 D CA 0.017 54.056 54.000 0.066 0.000 0.866 105 D CB -0.045 40.787 40.800 0.054 0.000 0.913 105 D HN 0.198 nan 8.370 nan 0.000 0.523 106 S N -0.123 115.551 115.700 -0.043 0.000 2.600 106 S HA 0.321 4.791 4.470 -0.000 0.000 0.300 106 S C -0.677 173.988 174.600 0.108 0.000 1.087 106 S CA -0.912 57.259 58.200 -0.048 0.000 0.965 106 S CB 1.894 65.052 63.200 -0.071 0.000 1.089 106 S HN 0.010 nan 8.310 nan 0.000 0.496 107 D N 1.567 122.082 120.400 0.190 0.000 2.350 107 D HA 0.429 5.068 4.640 -0.000 0.000 0.249 107 D C -0.623 175.736 176.300 0.098 0.000 1.119 107 D CA 0.163 54.261 54.000 0.164 0.000 0.886 107 D CB 0.622 41.540 40.800 0.196 0.000 1.195 107 D HN 0.262 nan 8.370 nan 0.000 0.437 108 L N 1.876 123.135 121.223 0.059 0.000 2.362 108 L HA 0.442 4.781 4.340 -0.000 0.000 0.271 108 L C -0.703 176.199 176.870 0.053 0.000 1.002 108 L CA -1.114 53.756 54.840 0.049 0.000 0.818 108 L CB 1.919 43.980 42.059 0.003 0.000 1.298 108 L HN 0.088 nan 8.230 nan 0.000 0.420 109 L N 4.193 125.491 121.223 0.125 0.000 2.319 109 L HA 0.652 4.992 4.340 -0.000 0.000 0.281 109 L C -0.545 176.378 176.870 0.088 0.000 1.005 109 L CA -0.467 54.445 54.840 0.119 0.000 0.828 109 L CB 1.722 43.921 42.059 0.233 0.000 1.227 109 L HN 0.386 nan 8.230 nan 0.000 0.415 110 V N 4.271 124.180 119.914 -0.008 0.000 2.513 110 V HA 0.738 4.858 4.120 -0.000 0.000 0.299 110 V C -0.960 175.104 176.094 -0.049 0.000 1.035 110 V CA -0.570 61.728 62.300 -0.003 0.000 0.889 110 V CB 1.744 33.545 31.823 -0.036 0.000 0.988 110 V HN 0.654 nan 8.190 nan 0.000 0.440 111 L N 5.379 126.598 121.223 -0.006 0.000 2.356 111 L HA 0.578 4.917 4.340 -0.000 0.000 0.277 111 L C -0.205 176.661 176.870 -0.007 0.000 0.996 111 L CA -0.555 54.261 54.840 -0.041 0.000 0.822 111 L CB 2.176 44.224 42.059 -0.018 0.000 1.256 111 L HN 0.591 nan 8.230 nan 0.000 0.413 112 V N 4.954 124.848 119.914 -0.032 0.000 2.387 112 V HA 0.118 4.238 4.120 -0.000 0.000 0.260 112 V C 1.206 177.297 176.094 -0.005 0.000 1.054 112 V CA -0.021 62.279 62.300 -0.001 0.000 0.967 112 V CB 0.771 32.588 31.823 -0.010 0.000 1.036 112 V HN 0.691 nan 8.190 nan 0.000 0.481 113 L N 3.303 124.534 121.223 0.014 0.000 2.341 113 L HA 0.273 4.613 4.340 -0.000 0.000 0.214 113 L C 0.955 177.826 176.870 0.003 0.000 1.115 113 L CA 0.812 55.658 54.840 0.009 0.000 0.820 113 L CB 0.192 42.263 42.059 0.020 0.000 0.944 113 L HN 0.771 nan 8.230 nan 0.000 0.452 114 E N -0.851 119.352 120.200 0.005 0.000 2.381 114 E HA 0.446 4.795 4.350 -0.000 0.000 0.286 114 E C -0.358 176.246 176.600 0.007 0.000 0.960 114 E CA 0.110 56.510 56.400 0.001 0.000 0.793 114 E CB 1.543 31.241 29.700 -0.003 0.000 1.225 114 E HN 0.078 nan 8.360 nan 0.000 0.420 115 G N 2.699 111.502 108.800 0.006 0.000 2.466 115 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.218 115 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.218 115 G C -0.813 174.098 174.900 0.019 0.000 1.237 115 G CA 0.029 45.138 45.100 0.014 0.000 0.954 115 G HN 0.825 nan 8.290 nan 0.000 0.580 116 Q N -0.628 119.191 119.800 0.032 0.000 2.435 116 Q HA 0.755 5.095 4.340 -0.000 0.000 0.282 116 Q C -0.725 175.311 176.000 0.060 0.000 1.020 116 Q CA 0.053 55.878 55.803 0.037 0.000 0.820 116 Q CB 1.780 30.536 28.738 0.031 0.000 1.436 116 Q HN 2.406 nan 8.270 nan 0.000 0.395 117 A N 2.716 125.576 122.820 0.066 0.000 2.594 117 A HA 0.815 5.135 4.320 -0.000 0.000 0.291 117 A C -1.522 176.114 177.584 0.086 0.000 1.105 117 A CA -0.780 51.313 52.037 0.094 0.000 0.694 117 A CB 1.472 20.545 19.000 0.121 0.000 1.291 117 A HN 0.673 nan 8.150 nan 0.000 0.410 118 I N 1.092 121.723 120.570 0.101 0.000 2.418 118 I HA 0.435 4.605 4.170 -0.000 0.000 0.287 118 I C -1.114 175.052 176.117 0.081 0.000 1.008 118 I CA -0.616 60.735 61.300 0.086 0.000 1.104 118 I CB 1.693 39.744 38.000 0.085 0.000 1.264 118 I HN 0.554 nan 8.210 nan 0.000 0.438 119 L N 8.349 129.610 121.223 0.063 0.000 2.322 119 L HA 0.674 5.014 4.340 -0.000 0.000 0.281 119 L C -1.002 175.827 176.870 -0.068 0.000 1.014 119 L CA -0.364 54.495 54.840 0.031 0.000 0.815 119 L CB 1.791 43.895 42.059 0.075 0.000 1.247 119 L HN 0.328 nan 8.230 nan 0.000 0.421 120 V N 6.337 126.082 119.914 -0.281 0.000 2.409 120 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 120 V C -0.189 175.746 176.094 -0.265 0.000 1.020 120 V CA -0.554 61.505 62.300 -0.401 0.000 0.848 120 V CB 1.461 32.814 31.823 -0.783 0.000 0.990 120 V HN 0.609 nan 8.190 nan 0.000 0.430 121 L N 5.367 126.524 121.223 -0.110 0.000 2.272 121 L HA 0.593 4.933 4.340 -0.000 0.000 0.289 121 L C -0.458 176.410 176.870 -0.002 0.000 1.032 121 L CA -0.687 54.151 54.840 -0.003 0.000 0.810 121 L CB 1.725 43.817 42.059 0.055 0.000 1.205 121 L HN 0.358 nan 8.230 nan 0.000 0.422 122 V N 3.822 123.762 119.914 0.044 0.000 2.427 122 V HA 0.378 4.498 4.120 -0.000 0.000 0.286 122 V C -0.009 176.113 176.094 0.046 0.000 1.034 122 V CA -0.701 61.631 62.300 0.054 0.000 0.893 122 V CB 1.426 33.310 31.823 0.101 0.000 0.982 122 V HN 0.802 nan 8.190 nan 0.000 0.452 123 N N 5.567 124.286 118.700 0.031 0.000 2.531 123 N HA 0.500 5.240 4.740 -0.000 0.000 0.290 123 N C -2.296 173.227 175.510 0.021 0.000 1.257 123 N CA -1.803 51.261 53.050 0.023 0.000 0.863 123 N CB 1.071 39.568 38.487 0.016 0.000 1.320 123 N HN 0.174 nan 8.380 nan 0.000 0.538 124 P HA -0.096 nan 4.420 nan 0.000 0.222 124 P C 0.583 177.890 177.300 0.012 0.000 1.147 124 P CA 1.295 64.402 63.100 0.011 0.000 0.790 124 P CB 0.153 31.855 31.700 0.002 0.000 0.780 125 D N -2.046 118.360 120.400 0.010 0.000 2.441 125 D HA 0.153 4.793 4.640 -0.000 0.000 0.210 125 D C 0.859 177.164 176.300 0.008 0.000 1.102 125 D CA 0.271 54.276 54.000 0.008 0.000 0.840 125 D CB 0.814 41.617 40.800 0.004 0.000 0.990 125 D HN 0.133 nan 8.370 nan 0.000 0.505 126 G N 0.412 109.218 108.800 0.010 0.000 2.435 126 G HA2 0.378 4.337 3.960 -0.000 0.000 0.228 126 G HA3 0.378 4.337 3.960 -0.000 0.000 0.228 126 G C -1.616 173.288 174.900 0.007 0.000 1.198 126 G CA -0.547 44.557 45.100 0.007 0.000 0.948 126 G HN 0.402 nan 8.290 nan 0.000 0.487 127 R N -0.175 120.318 120.500 -0.011 0.000 2.663 127 R HA 0.581 4.921 4.340 -0.000 0.000 0.267 127 R C -2.386 173.861 176.300 -0.087 0.000 1.038 127 R CA -0.726 55.357 56.100 -0.028 0.000 0.886 127 R CB 2.063 32.363 30.300 -0.000 0.000 1.249 127 R HN 0.427 nan 8.270 nan 0.000 0.463 128 D N 1.810 122.122 120.400 -0.147 0.000 2.649 128 D HA 0.336 4.976 4.640 -0.000 0.000 0.249 128 D C -1.018 174.996 176.300 -0.477 0.000 1.112 128 D CA -0.284 53.517 54.000 -0.331 0.000 0.850 128 D CB 2.521 43.124 40.800 -0.328 0.000 1.399 128 D HN 0.475 nan 8.370 nan 0.000 0.503 129 T N 2.041 116.255 114.554 -0.565 0.000 2.792 129 T HA 0.445 4.795 4.350 -0.000 0.000 0.280 129 T C -0.842 173.541 174.700 -0.529 0.000 0.990 129 T CA -0.459 61.389 62.100 -0.420 0.000 0.960 129 T CB 0.500 69.252 68.868 -0.194 0.000 0.939 129 T HN 0.123 nan 8.240 nan 0.000 0.439 130 Y N 1.650 121.929 120.300 -0.034 0.000 2.425 130 Y HA 0.473 5.023 4.550 -0.000 0.000 0.344 130 Y C 0.249 176.138 175.900 -0.018 0.000 0.969 130 Y CA -1.353 56.730 58.100 -0.027 0.000 1.052 130 Y CB 1.659 40.094 38.460 -0.042 0.000 1.215 130 Y HN 0.441 nan 8.280 nan 0.000 0.451 131 K N 4.727 125.220 120.400 0.154 0.000 2.253 131 K HA 0.558 4.878 4.320 -0.000 0.000 0.277 131 K C -1.559 175.082 176.600 0.069 0.000 1.053 131 K CA -0.235 56.105 56.287 0.088 0.000 0.892 131 K CB 0.344 32.881 32.500 0.062 0.000 1.102 131 K HN 0.757 nan 8.250 nan 0.000 0.469 132 L N 3.824 125.077 121.223 0.050 0.000 2.309 132 L HA 0.380 4.720 4.340 -0.000 0.000 0.282 132 L C -0.030 176.844 176.870 0.007 0.000 1.036 132 L CA -0.926 53.921 54.840 0.012 0.000 0.806 132 L CB 1.486 43.545 42.059 0.001 0.000 1.220 132 L HN 0.682 nan 8.230 nan 0.000 0.429 133 D N 0.971 121.361 120.400 -0.015 0.000 2.384 133 D HA 0.144 4.784 4.640 -0.000 0.000 0.250 133 D C -0.430 175.853 176.300 -0.029 0.000 1.029 133 D CA -0.494 53.497 54.000 -0.015 0.000 0.990 133 D CB 1.583 42.372 40.800 -0.019 0.000 1.175 133 D HN 0.430 nan 8.370 nan 0.000 0.532 134 Q N -0.210 119.576 119.800 -0.025 0.000 2.286 134 Q HA 0.264 4.604 4.340 -0.000 0.000 0.290 134 Q C 0.691 176.658 176.000 -0.055 0.000 1.049 134 Q CA 0.876 56.660 55.803 -0.031 0.000 0.923 134 Q CB 0.200 28.923 28.738 -0.025 0.000 1.183 134 Q HN 0.742 nan 8.270 nan 0.000 0.383 135 G N 3.446 112.208 108.800 -0.064 0.000 2.175 135 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 135 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 135 G C -0.456 174.372 174.900 -0.121 0.000 0.982 135 G CA 0.082 45.129 45.100 -0.090 0.000 0.641 135 G HN 0.691 nan 8.290 nan 0.000 0.527 136 D N 1.053 121.376 120.400 -0.127 0.000 2.255 136 D HA 0.697 5.337 4.640 -0.000 0.000 0.249 136 D C 0.446 176.573 176.300 -0.288 0.000 1.078 136 D CA 0.998 54.881 54.000 -0.196 0.000 0.896 136 D CB 1.505 42.219 40.800 -0.144 0.000 1.194 136 D HN 0.770 nan 8.370 nan 0.000 0.429 137 A N 2.289 124.781 122.820 -0.548 0.000 2.401 137 A HA 0.815 5.135 4.320 -0.000 0.000 0.310 137 A C -0.883 176.225 177.584 -0.794 0.000 1.075 137 A CA -0.625 51.005 52.037 -0.678 0.000 0.746 137 A CB 1.156 19.642 19.000 -0.856 0.000 1.277 137 A HN 0.569 nan 8.150 nan 0.000 0.425 138 I N 0.461 120.764 120.570 -0.446 0.000 2.908 138 I HA 0.399 4.569 4.170 -0.000 0.000 0.300 138 I C -1.118 174.904 176.117 -0.158 0.000 1.385 138 I CA -0.603 60.510 61.300 -0.312 0.000 1.004 138 I CB 1.989 39.798 38.000 -0.318 0.000 1.309 138 I HN 0.657 nan 8.210 nan 0.000 0.449 139 K N 7.770 128.126 120.400 -0.073 0.000 2.240 139 K HA 0.519 4.839 4.320 -0.000 0.000 0.271 139 K C -1.515 175.034 176.600 -0.085 0.000 1.018 139 K CA -0.447 55.823 56.287 -0.028 0.000 0.874 139 K CB 0.934 33.462 32.500 0.048 0.000 1.098 139 K HN 0.580 nan 8.250 nan 0.000 0.458 140 I N 4.683 125.177 120.570 -0.127 0.000 2.328 140 I HA 0.124 4.294 4.170 -0.000 0.000 0.287 140 I C 0.279 176.351 176.117 -0.076 0.000 1.012 140 I CA -0.720 60.465 61.300 -0.191 0.000 1.195 140 I CB 1.610 39.326 38.000 -0.473 0.000 1.350 140 I HN 0.560 nan 8.210 nan 0.000 0.464 141 Q N 3.609 123.396 119.800 -0.022 0.000 2.395 141 Q HA 0.327 4.666 4.340 -0.000 0.000 0.271 141 Q C 0.378 176.426 176.000 0.079 0.000 1.026 141 Q CA -0.298 55.528 55.803 0.037 0.000 0.900 141 Q CB 0.997 29.755 28.738 0.034 0.000 1.266 141 Q HN 0.783 nan 8.270 nan 0.000 0.430 142 A N 1.450 124.360 122.820 0.151 0.000 2.561 142 A HA 0.337 4.657 4.320 -0.000 0.000 0.234 142 A C 1.230 178.908 177.584 0.156 0.000 1.055 142 A CA 0.688 52.843 52.037 0.197 0.000 0.756 142 A CB -0.642 18.571 19.000 0.354 0.000 0.986 142 A HN 1.099 nan 8.150 nan 0.000 0.505 143 G N 1.355 110.260 108.800 0.176 0.000 2.184 143 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.264 143 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.264 143 G C 0.436 175.351 174.900 0.025 0.000 0.975 143 G CA 0.718 45.861 45.100 0.071 0.000 0.642 143 G HN 1.303 nan 8.290 nan 0.000 0.536 144 T N 3.631 118.245 114.554 0.100 0.000 2.729 144 T HA 0.518 4.868 4.350 -0.000 0.000 0.296 144 T C -2.199 172.617 174.700 0.195 0.000 0.928 144 T CA -0.679 61.480 62.100 0.098 0.000 1.045 144 T CB 1.938 70.851 68.868 0.075 0.000 0.902 144 T HN 0.143 nan 8.240 nan 0.000 0.500 145 P HA 0.456 nan 4.420 nan 0.000 0.275 145 P C -0.845 176.562 177.300 0.179 0.000 1.227 145 P CA -0.425 62.754 63.100 0.132 0.000 0.781 145 P CB 0.313 32.088 31.700 0.125 0.000 0.906 146 F N 0.704 120.581 119.950 -0.122 0.000 2.713 146 F HA 0.762 5.288 4.527 -0.000 0.000 0.311 146 F C -1.787 174.008 175.800 -0.008 0.000 1.141 146 F CA -1.576 56.342 58.000 -0.135 0.000 0.939 146 F CB 0.971 39.865 39.000 -0.177 0.000 1.325 146 F HN 0.399 nan 8.300 nan 0.000 0.453 147 Y N 0.648 121.003 120.300 0.091 0.000 2.562 147 Y HA 0.860 5.410 4.550 -0.000 0.000 0.345 147 Y C -2.317 173.691 175.900 0.179 0.000 1.045 147 Y CA -1.715 56.416 58.100 0.052 0.000 1.028 147 Y CB 1.445 39.930 38.460 0.042 0.000 1.297 147 Y HN 0.811 nan 8.280 nan 0.000 0.463 148 L N 3.307 124.707 121.223 0.296 0.000 2.365 148 L HA 0.688 5.027 4.340 -0.000 0.000 0.273 148 L C -1.106 175.922 176.870 0.263 0.000 1.000 148 L CA -1.377 53.603 54.840 0.234 0.000 0.819 148 L CB 1.770 43.936 42.059 0.179 0.000 1.284 148 L HN 0.776 nan 8.230 nan 0.000 0.418 149 I N 3.270 123.977 120.570 0.229 0.000 2.545 149 I HA 0.387 4.556 4.170 -0.000 0.000 0.292 149 I C -0.487 175.733 176.117 0.171 0.000 1.040 149 I CA -0.704 60.717 61.300 0.202 0.000 1.068 149 I CB 2.056 40.163 38.000 0.178 0.000 1.251 149 I HN 0.496 nan 8.210 nan 0.000 0.424 150 N N 7.623 126.416 118.700 0.155 0.000 2.589 150 N HA 0.325 5.065 4.740 -0.000 0.000 0.232 150 N C -2.015 173.546 175.510 0.085 0.000 1.015 150 N CA -2.404 50.717 53.050 0.119 0.000 0.931 150 N CB 1.341 39.894 38.487 0.110 0.000 1.150 150 N HN 0.247 nan 8.380 nan 0.000 0.512 151 P HA 0.013 nan 4.420 nan 0.000 0.231 151 P C 0.045 177.371 177.300 0.043 0.000 1.168 151 P CA 0.291 63.425 63.100 0.056 0.000 0.779 151 P CB 0.357 32.090 31.700 0.055 0.000 0.844 152 D N 0.490 120.915 120.400 0.041 0.000 2.443 152 D HA -0.042 4.598 4.640 -0.000 0.000 0.239 152 D C 0.772 177.088 176.300 0.028 0.000 1.136 152 D CA 0.184 54.202 54.000 0.031 0.000 0.879 152 D CB 0.370 41.186 40.800 0.027 0.000 1.195 152 D HN -0.072 nan 8.370 nan 0.000 0.443 153 N N 2.339 121.052 118.700 0.022 0.000 2.446 153 N HA -0.038 4.701 4.740 -0.000 0.000 0.179 153 N C 0.090 175.611 175.510 0.018 0.000 1.054 153 N CA 0.368 53.430 53.050 0.020 0.000 0.905 153 N CB 0.286 38.783 38.487 0.017 0.000 0.973 153 N HN 0.403 nan 8.380 nan 0.000 0.448 154 N N -0.933 117.776 118.700 0.016 0.000 2.036 154 N HA 0.121 4.861 4.740 -0.000 0.000 0.228 154 N C -1.206 174.310 175.510 0.010 0.000 1.368 154 N CA -0.197 52.860 53.050 0.012 0.000 0.846 154 N CB 1.190 39.683 38.487 0.009 0.000 1.145 154 N HN -0.021 nan 8.380 nan 0.000 0.502 155 Q N 0.607 120.414 119.800 0.012 0.000 2.342 155 Q HA 0.369 4.709 4.340 -0.000 0.000 0.267 155 Q C -0.951 175.053 176.000 0.007 0.000 1.038 155 Q CA -0.319 55.489 55.803 0.008 0.000 0.832 155 Q CB 1.833 30.577 28.738 0.010 0.000 1.323 155 Q HN 0.299 nan 8.270 nan 0.000 0.448 156 N N 1.026 119.725 118.700 -0.003 0.000 2.493 156 N HA 0.293 5.033 4.740 -0.000 0.000 0.275 156 N C -0.816 174.686 175.510 -0.013 0.000 1.186 156 N CA -0.550 52.491 53.050 -0.014 0.000 0.978 156 N CB 0.785 39.253 38.487 -0.030 0.000 1.184 156 N HN 0.178 nan 8.380 nan 0.000 0.487 157 L N 1.753 122.959 121.223 -0.028 0.000 2.296 157 L HA 0.402 4.742 4.340 -0.000 0.000 0.286 157 L C -0.675 176.161 176.870 -0.056 0.000 1.023 157 L CA -0.250 54.584 54.840 -0.009 0.000 0.812 157 L CB 0.745 42.829 42.059 0.042 0.000 1.223 157 L HN 0.457 nan 8.230 nan 0.000 0.421 158 R N 5.961 126.454 120.500 -0.011 0.000 2.435 158 R HA 0.623 4.963 4.340 -0.000 0.000 0.308 158 R C -1.206 175.123 176.300 0.048 0.000 0.975 158 R CA -0.387 55.705 56.100 -0.013 0.000 0.867 158 R CB 1.350 31.637 30.300 -0.021 0.000 1.171 158 R HN 0.618 nan 8.270 nan 0.000 0.470 159 I N 3.934 124.570 120.570 0.110 0.000 2.509 159 I HA 0.307 4.477 4.170 -0.000 0.000 0.293 159 I C -0.986 175.223 176.117 0.154 0.000 1.020 159 I CA -1.227 60.165 61.300 0.153 0.000 1.088 159 I CB 2.116 40.270 38.000 0.257 0.000 1.267 159 I HN 0.315 nan 8.210 nan 0.000 0.430 160 L N 7.070 128.369 121.223 0.128 0.000 2.282 160 L HA 0.433 4.773 4.340 -0.000 0.000 0.288 160 L C -0.757 176.217 176.870 0.174 0.000 1.033 160 L CA -0.143 54.790 54.840 0.155 0.000 0.807 160 L CB 0.884 43.025 42.059 0.136 0.000 1.209 160 L HN 0.418 nan 8.230 nan 0.000 0.423 161 K N 5.134 125.663 120.400 0.215 0.000 2.394 161 K HA 0.357 4.677 4.320 -0.000 0.000 0.260 161 K C -1.446 175.313 176.600 0.264 0.000 0.967 161 K CA -0.394 56.016 56.287 0.204 0.000 0.855 161 K CB 1.168 33.779 32.500 0.185 0.000 1.101 161 K HN 0.426 nan 8.250 nan 0.000 0.433 162 F N 2.870 122.882 119.950 0.104 0.000 2.391 162 F HA 0.460 4.987 4.527 -0.000 0.000 0.359 162 F C -0.358 175.525 175.800 0.139 0.000 1.122 162 F CA -0.977 57.097 58.000 0.124 0.000 1.120 162 F CB 0.743 39.804 39.000 0.102 0.000 1.142 162 F HN 0.510 nan 8.300 nan 0.000 0.483 163 A N 7.189 129.805 122.820 -0.340 0.000 2.276 163 A HA 0.682 5.002 4.320 -0.000 0.000 0.316 163 A C -0.912 176.507 177.584 -0.274 0.000 1.229 163 A CA -0.565 51.346 52.037 -0.210 0.000 0.851 163 A CB 0.109 19.042 19.000 -0.111 0.000 1.165 163 A HN 0.651 nan 8.150 nan 0.000 0.513 164 I N 3.141 123.671 120.570 -0.067 0.000 2.307 164 I HA 0.236 4.405 4.170 -0.000 0.000 0.287 164 I C 0.951 177.067 176.117 -0.001 0.000 1.054 164 I CA 0.127 61.433 61.300 0.009 0.000 1.218 164 I CB 1.335 39.455 38.000 0.200 0.000 1.398 164 I HN 0.677 nan 8.210 nan 0.000 0.475 165 T N 2.082 116.561 114.554 -0.124 0.000 2.904 165 T HA 0.522 4.872 4.350 -0.000 0.000 0.290 165 T C 0.452 175.120 174.700 -0.053 0.000 1.018 165 T CA -0.217 61.788 62.100 -0.158 0.000 1.075 165 T CB 1.113 69.865 68.868 -0.194 0.000 0.986 165 T HN 0.534 nan 8.240 nan 0.000 0.523 166 F N -0.800 119.113 119.950 -0.062 0.000 2.828 166 F HA 0.430 4.957 4.527 -0.001 0.000 0.368 166 F C 1.958 177.740 175.800 -0.030 0.000 0.877 166 F CA -0.788 57.182 58.000 -0.050 0.000 1.071 166 F CB -0.137 38.842 39.000 -0.034 0.000 1.006 166 F HN 0.578 nan 8.300 nan 0.000 0.598 167 R N 1.440 121.596 120.500 -0.575 0.000 2.061 167 R HA 0.143 4.483 4.340 -0.000 0.000 0.230 167 R C 0.322 176.555 176.300 -0.112 0.000 1.140 167 R CA 1.276 57.233 56.100 -0.238 0.000 0.940 167 R CB 0.054 30.155 30.300 -0.331 0.000 0.839 167 R HN 0.214 nan 8.270 nan 0.000 0.429 168 R N 1.214 121.623 120.500 -0.152 0.000 2.407 168 R HA 0.315 4.655 4.340 -0.000 0.000 0.298 168 R C -2.515 173.724 176.300 -0.101 0.000 1.166 168 R CA -2.162 53.884 56.100 -0.090 0.000 1.006 168 R CB 1.928 32.180 30.300 -0.080 0.000 1.145 168 R HN 0.222 nan 8.270 nan 0.000 0.538 169 P HA -0.123 nan 4.420 nan 0.000 0.257 169 P C 0.581 177.828 177.300 -0.088 0.000 1.162 169 P CA 1.286 64.335 63.100 -0.084 0.000 0.762 169 P CB 0.500 32.166 31.700 -0.056 0.000 0.753 170 G N 1.727 110.459 108.800 -0.113 0.000 2.141 170 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.242 170 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.242 170 G C 0.067 174.908 174.900 -0.098 0.000 0.982 170 G CA 0.081 45.122 45.100 -0.097 0.000 0.662 170 G HN 0.707 nan 8.290 nan 0.000 0.527 171 T N -0.070 114.418 114.554 -0.110 0.000 2.881 171 T HA 0.596 4.945 4.350 -0.000 0.000 0.290 171 T C -0.340 174.290 174.700 -0.117 0.000 1.000 171 T CA -0.241 61.798 62.100 -0.102 0.000 0.978 171 T CB 2.597 71.411 68.868 -0.090 0.000 0.997 171 T HN 0.695 nan 8.240 nan 0.000 0.443 172 V N 3.824 123.679 119.914 -0.099 0.000 2.487 172 V HA 0.586 4.706 4.120 -0.000 0.000 0.298 172 V C -0.440 175.598 176.094 -0.093 0.000 1.028 172 V CA -0.930 61.316 62.300 -0.089 0.000 0.860 172 V CB 1.874 33.663 31.823 -0.057 0.000 0.991 172 V HN 0.763 nan 8.190 nan 0.000 0.427 173 E N 2.505 122.638 120.200 -0.112 0.000 2.256 173 E HA 0.553 4.903 4.350 -0.000 0.000 0.267 173 E C -1.522 174.935 176.600 -0.239 0.000 0.892 173 E CA -0.700 55.569 56.400 -0.219 0.000 0.775 173 E CB 2.870 32.389 29.700 -0.302 0.000 1.207 173 E HN 0.624 nan 8.360 nan 0.000 0.420 174 D N 1.632 121.826 120.400 -0.344 0.000 2.505 174 D HA 0.339 4.979 4.640 -0.000 0.000 0.249 174 D C -0.861 175.135 176.300 -0.507 0.000 1.082 174 D CA -0.372 53.458 54.000 -0.283 0.000 0.839 174 D CB 1.213 41.960 40.800 -0.089 0.000 1.317 174 D HN 0.203 nan 8.370 nan 0.000 0.497 175 F N 1.989 121.676 119.950 -0.439 0.000 2.332 175 F HA 0.354 4.880 4.527 -0.000 0.000 0.368 175 F C 0.095 175.880 175.800 -0.025 0.000 1.110 175 F CA -0.740 57.078 58.000 -0.303 0.000 1.087 175 F CB 0.602 39.100 39.000 -0.836 0.000 1.235 175 F HN 0.151 nan 8.300 nan 0.000 0.470 176 F N 3.471 123.592 119.950 0.285 0.000 2.394 176 F HA 0.280 4.806 4.527 -0.001 0.000 0.340 176 F C 1.238 177.151 175.800 0.189 0.000 1.105 176 F CA -0.394 57.731 58.000 0.209 0.000 1.124 176 F CB 1.126 40.121 39.000 -0.009 0.000 1.145 176 F HN 0.429 nan 8.300 nan 0.000 0.505 177 L N 1.278 122.642 121.223 0.235 0.000 2.217 177 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 177 L C 0.738 177.547 176.870 -0.101 0.000 1.107 177 L CA 0.661 55.441 54.840 -0.100 0.000 0.783 177 L CB -0.279 41.770 42.059 -0.016 0.000 0.919 177 L HN 0.571 nan 8.230 nan 0.000 0.442 178 S N -1.284 114.423 115.700 0.013 0.000 2.608 178 S HA 0.475 4.944 4.470 -0.000 0.000 0.291 178 S C -0.072 174.505 174.600 -0.038 0.000 1.146 178 S CA -0.940 57.240 58.200 -0.034 0.000 1.043 178 S CB 1.776 64.952 63.200 -0.040 0.000 1.037 178 S HN 0.090 nan 8.310 nan 0.000 0.520 179 S N 1.680 117.350 115.700 -0.050 0.000 2.610 179 S HA 0.778 5.247 4.470 -0.000 0.000 0.273 179 S C 0.312 174.873 174.600 -0.065 0.000 1.274 179 S CA -0.712 57.461 58.200 -0.044 0.000 1.023 179 S CB 0.962 64.146 63.200 -0.028 0.000 0.962 179 S HN 1.045 nan 8.310 nan 0.000 0.523 180 T N -1.854 112.658 114.554 -0.070 0.000 2.762 180 T HA 0.445 4.795 4.350 -0.000 0.000 0.301 180 T C 0.732 175.407 174.700 -0.040 0.000 1.299 180 T CA -1.026 61.031 62.100 -0.072 0.000 1.005 180 T CB 1.308 70.094 68.868 -0.137 0.000 1.377 180 T HN 0.404 nan 8.240 nan 0.000 0.504 181 K N 0.565 120.955 120.400 -0.016 0.000 2.032 181 K HA -0.259 4.061 4.320 -0.000 0.000 0.218 181 K C 2.116 178.714 176.600 -0.002 0.000 1.054 181 K CA 2.144 58.432 56.287 0.001 0.000 0.941 181 K CB -0.492 32.020 32.500 0.021 0.000 0.720 181 K HN 0.688 nan 8.250 nan 0.000 0.449 182 R N -0.198 120.302 120.500 -0.000 0.000 2.113 182 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 182 R C 0.534 176.821 176.300 -0.021 0.000 1.129 182 R CA 1.758 57.855 56.100 -0.004 0.000 0.915 182 R CB -0.190 30.110 30.300 -0.001 0.000 0.837 182 R HN 0.238 nan 8.270 nan 0.000 0.430 183 L N 0.513 121.709 121.223 -0.045 0.000 2.431 183 L HA 0.510 4.850 4.340 -0.000 0.000 0.266 183 L C -2.551 174.307 176.870 -0.020 0.000 0.978 183 L CA -2.638 52.185 54.840 -0.028 0.000 0.822 183 L CB 2.384 44.425 42.059 -0.030 0.000 1.310 183 L HN 0.062 nan 8.230 nan 0.000 0.409 184 P HA 0.089 nan 4.420 nan 0.000 0.272 184 P C -0.656 176.665 177.300 0.036 0.000 1.230 184 P CA -0.247 62.861 63.100 0.014 0.000 0.788 184 P CB 0.905 32.621 31.700 0.027 0.000 0.949 185 S N 1.014 116.722 115.700 0.014 0.000 2.558 185 S HA -0.033 4.437 4.470 -0.000 0.000 0.288 185 S C 1.271 175.905 174.600 0.057 0.000 1.318 185 S CA -0.261 57.933 58.200 -0.010 0.000 1.056 185 S CB -0.329 62.815 63.200 -0.093 0.000 0.853 185 S HN 0.441 nan 8.310 nan 0.000 0.505 186 Y N 3.555 123.941 120.300 0.142 0.000 2.333 186 Y HA 0.029 4.579 4.550 -0.000 0.000 0.290 186 Y C 1.706 177.680 175.900 0.123 0.000 1.144 186 Y CA 0.830 59.008 58.100 0.130 0.000 1.228 186 Y CB -0.633 37.959 38.460 0.220 0.000 0.985 186 Y HN 0.546 nan 8.280 nan 0.000 0.542 187 L N 0.919 122.166 121.223 0.040 0.000 2.187 187 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 187 L C 2.656 179.710 176.870 0.307 0.000 1.100 187 L CA 1.730 56.742 54.840 0.288 0.000 0.765 187 L CB -0.704 41.426 42.059 0.118 0.000 0.904 187 L HN 0.575 nan 8.230 nan 0.000 0.437 188 S N -0.316 115.480 115.700 0.160 0.000 2.474 188 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 188 S C 1.882 176.575 174.600 0.155 0.000 0.997 188 S CA 0.696 58.990 58.200 0.156 0.000 0.949 188 S CB -0.117 63.140 63.200 0.096 0.000 0.766 188 S HN 0.348 nan 8.310 nan 0.000 0.517 189 A N 0.063 122.932 122.820 0.081 0.000 2.208 189 A HA 0.420 4.739 4.320 -0.000 0.000 0.209 189 A C 0.303 177.863 177.584 -0.040 0.000 1.161 189 A CA -0.247 51.780 52.037 -0.017 0.000 0.782 189 A CB -0.505 18.434 19.000 -0.102 0.000 0.816 189 A HN 0.466 nan 8.150 nan 0.000 0.477 190 F N 1.273 121.298 119.950 0.125 0.000 2.418 190 F HA 0.307 4.834 4.527 -0.000 0.000 0.341 190 F C 1.460 177.329 175.800 0.115 0.000 1.120 190 F CA -0.297 57.767 58.000 0.106 0.000 1.232 190 F CB 0.864 39.981 39.000 0.195 0.000 1.175 190 F HN 0.152 nan 8.300 nan 0.000 0.569 191 S N 2.303 118.154 115.700 0.252 0.000 2.573 191 S HA 0.088 4.558 4.470 -0.000 0.000 0.277 191 S C 1.211 175.997 174.600 0.310 0.000 1.346 191 S CA -0.345 57.964 58.200 0.183 0.000 1.034 191 S CB 0.918 64.150 63.200 0.054 0.000 0.879 191 S HN 0.753 nan 8.310 nan 0.000 0.528 192 K N 3.211 123.738 120.400 0.212 0.000 2.020 192 K HA -0.297 4.023 4.320 -0.000 0.000 0.212 192 K C 1.810 178.581 176.600 0.285 0.000 1.050 192 K CA 2.347 58.786 56.287 0.254 0.000 0.929 192 K CB -1.059 31.378 32.500 -0.105 0.000 0.714 192 K HN 0.736 nan 8.250 nan 0.000 0.443 193 N N -0.813 118.022 118.700 0.225 0.000 2.027 193 N HA -0.235 4.505 4.740 -0.000 0.000 0.200 193 N C 1.569 177.209 175.510 0.217 0.000 1.042 193 N CA 2.251 55.427 53.050 0.211 0.000 0.871 193 N CB -0.280 38.358 38.487 0.252 0.000 1.063 193 N HN 0.224 nan 8.380 nan 0.000 0.438 194 F N 0.586 120.573 119.950 0.063 0.000 2.091 194 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 194 F C 2.105 177.889 175.800 -0.027 0.000 1.103 194 F CA 1.054 59.059 58.000 0.009 0.000 1.228 194 F CB -0.624 38.406 39.000 0.050 0.000 0.984 194 F HN 0.133 nan 8.300 nan 0.000 0.477 195 L N -0.680 120.707 121.223 0.274 0.000 2.027 195 L HA -0.192 4.148 4.340 -0.000 0.000 0.206 195 L C 2.393 179.373 176.870 0.182 0.000 1.074 195 L CA 1.404 56.379 54.840 0.225 0.000 0.745 195 L CB -0.628 41.648 42.059 0.362 0.000 0.898 195 L HN 0.066 nan 8.230 nan 0.000 0.433 196 E N -0.213 120.109 120.200 0.204 0.000 2.070 196 E HA -0.290 4.060 4.350 -0.000 0.000 0.197 196 E C 2.216 178.848 176.600 0.054 0.000 1.004 196 E CA 1.444 57.934 56.400 0.149 0.000 0.805 196 E CB -0.135 29.655 29.700 0.151 0.000 0.744 196 E HN 0.505 nan 8.360 nan 0.000 0.451 197 A N 0.255 123.066 122.820 -0.016 0.000 1.898 197 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 197 A C 2.308 179.802 177.584 -0.150 0.000 1.181 197 A CA 1.692 53.674 52.037 -0.091 0.000 0.620 197 A CB -0.460 18.444 19.000 -0.161 0.000 0.819 197 A HN 0.174 nan 8.150 nan 0.000 0.442 198 S N -1.052 114.504 115.700 -0.239 0.000 2.351 198 S HA -0.171 4.299 4.470 -0.000 0.000 0.220 198 S C 1.815 176.156 174.600 -0.432 0.000 1.035 198 S CA 1.837 59.783 58.200 -0.423 0.000 1.031 198 S CB -0.573 62.230 63.200 -0.662 0.000 0.928 198 S HN 0.674 nan 8.310 nan 0.000 0.433 199 Y N 0.893 121.159 120.300 -0.056 0.000 2.475 199 Y HA 0.152 4.702 4.550 -0.000 0.000 0.289 199 Y C 0.802 176.681 175.900 -0.036 0.000 1.121 199 Y CA 0.106 58.179 58.100 -0.045 0.000 1.257 199 Y CB -0.231 38.204 38.460 -0.043 0.000 1.026 199 Y HN 0.145 nan 8.280 nan 0.000 0.555 200 D N 0.260 120.707 120.400 0.079 0.000 2.778 200 D HA -0.162 4.477 4.640 -0.000 0.000 0.246 200 D C -1.134 175.202 176.300 0.060 0.000 1.107 200 D CA 0.645 54.671 54.000 0.043 0.000 0.732 200 D CB -1.104 39.707 40.800 0.018 0.000 1.055 200 D HN 0.191 nan 8.370 nan 0.000 0.429 201 S N 0.178 115.924 115.700 0.077 0.000 2.547 201 S HA 0.656 5.126 4.470 -0.000 0.000 0.270 201 S C -2.717 171.923 174.600 0.067 0.000 1.150 201 S CA -1.161 57.072 58.200 0.056 0.000 0.850 201 S CB 2.800 66.024 63.200 0.040 0.000 1.118 201 S HN 0.082 nan 8.310 nan 0.000 0.461 202 P HA 0.078 nan 4.420 nan 0.000 0.269 202 P C 0.204 177.570 177.300 0.110 0.000 1.215 202 P CA -0.245 62.909 63.100 0.090 0.000 0.780 202 P CB 0.393 32.135 31.700 0.070 0.000 0.898 203 Y N 1.881 122.208 120.300 0.045 0.000 2.228 203 Y HA -0.317 4.232 4.550 -0.000 0.000 0.285 203 Y C 1.875 177.793 175.900 0.031 0.000 1.178 203 Y CA 2.179 60.309 58.100 0.050 0.000 1.202 203 Y CB -0.609 37.883 38.460 0.054 0.000 0.974 203 Y HN 0.314 nan 8.280 nan 0.000 0.527 204 D N -0.076 120.397 120.400 0.122 0.000 2.092 204 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 204 D C 2.040 178.308 176.300 -0.054 0.000 0.994 204 D CA 2.010 56.039 54.000 0.049 0.000 0.828 204 D CB -0.190 40.647 40.800 0.062 0.000 0.963 204 D HN 0.531 nan 8.370 nan 0.000 0.450 205 E N -0.205 119.962 120.200 -0.055 0.000 2.110 205 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 205 E C 2.377 178.887 176.600 -0.150 0.000 0.988 205 E CA 0.549 56.901 56.400 -0.080 0.000 0.804 205 E CB -0.060 29.606 29.700 -0.057 0.000 0.745 205 E HN 0.379 nan 8.360 nan 0.000 0.458 206 I N 1.606 122.046 120.570 -0.218 0.000 2.090 206 I HA -0.293 3.877 4.170 -0.000 0.000 0.236 206 I C 2.425 178.336 176.117 -0.343 0.000 1.064 206 I CA 1.709 62.819 61.300 -0.317 0.000 1.324 206 I CB -0.408 37.369 38.000 -0.372 0.000 1.044 206 I HN 0.063 nan 8.210 nan 0.000 0.399 207 E N 0.604 120.521 120.200 -0.473 0.000 2.331 207 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 207 E C 1.884 178.396 176.600 -0.146 0.000 1.008 207 E CA 1.213 57.431 56.400 -0.304 0.000 0.843 207 E CB -0.384 29.186 29.700 -0.218 0.000 0.761 207 E HN 0.569 nan 8.360 nan 0.000 0.507 208 Q N -0.380 119.340 119.800 -0.133 0.000 2.324 208 Q HA 0.091 4.431 4.340 -0.000 0.000 0.207 208 Q C 1.571 177.515 176.000 -0.094 0.000 0.928 208 Q CA 1.405 57.157 55.803 -0.084 0.000 0.890 208 Q CB 0.487 29.188 28.738 -0.061 0.000 1.001 208 Q HN 0.320 nan 8.270 nan 0.000 0.517 209 T N 0.216 114.696 114.554 -0.122 0.000 3.014 209 T HA 0.112 4.462 4.350 -0.000 0.000 0.263 209 T C 1.522 176.138 174.700 -0.140 0.000 1.078 209 T CA 0.669 62.695 62.100 -0.124 0.000 1.135 209 T CB 0.276 69.061 68.868 -0.138 0.000 0.895 209 T HN 0.101 nan 8.240 nan 0.000 0.480 210 L N -0.521 120.600 121.223 -0.169 0.000 2.638 210 L HA 0.361 4.700 4.340 -0.000 0.000 0.195 210 L C 1.940 178.734 176.870 -0.128 0.000 1.065 210 L CA 0.287 55.026 54.840 -0.168 0.000 0.859 210 L CB -0.179 41.736 42.059 -0.241 0.000 1.269 210 L HN 0.103 nan 8.230 nan 0.000 0.484 211 L N -0.298 120.851 121.223 -0.124 0.000 2.341 211 L HA 0.051 4.391 4.340 -0.000 0.000 0.214 211 L C 1.098 177.939 176.870 -0.049 0.000 1.115 211 L CA 0.218 55.013 54.840 -0.075 0.000 0.820 211 L CB -0.363 41.663 42.059 -0.056 0.000 0.944 211 L HN 0.260 nan 8.230 nan 0.000 0.452 212 Q N 1.714 121.481 119.800 -0.055 0.000 2.361 212 Q HA -0.046 4.294 4.340 -0.000 0.000 0.276 212 Q C 0.244 176.224 176.000 -0.034 0.000 1.022 212 Q CA 0.159 55.943 55.803 -0.033 0.000 0.898 212 Q CB 0.610 29.328 28.738 -0.034 0.000 1.246 212 Q HN 0.144 nan 8.270 nan 0.000 0.410 213 E N 2.506 122.692 120.200 -0.022 0.000 2.159 213 E HA -0.091 4.259 4.350 -0.000 0.000 0.272 213 E C 0.062 176.646 176.600 -0.027 0.000 1.138 213 E CA 0.033 56.418 56.400 -0.025 0.000 0.915 213 E CB 0.605 30.295 29.700 -0.016 0.000 1.028 213 E HN 0.648 nan 8.360 nan 0.000 0.423 214 E N 3.806 123.984 120.200 -0.036 0.000 2.045 214 E HA -0.057 4.292 4.350 -0.000 0.000 0.195 214 E C 0.123 176.707 176.600 -0.028 0.000 0.953 214 E CA 0.195 56.575 56.400 -0.033 0.000 0.859 214 E CB 0.158 29.832 29.700 -0.043 0.000 0.854 214 E HN 0.530 nan 8.360 nan 0.000 0.471 215 Q N 0.689 120.467 119.800 -0.037 0.000 2.535 215 Q HA -0.002 4.338 4.340 -0.000 0.000 0.228 215 Q C 0.660 176.648 176.000 -0.020 0.000 1.062 215 Q CA 0.447 56.232 55.803 -0.030 0.000 0.967 215 Q CB 0.983 29.691 28.738 -0.050 0.000 1.273 215 Q HN 0.429 nan 8.270 nan 0.000 0.554 216 E N -0.439 119.767 120.200 0.010 0.000 2.166 216 E HA 0.099 4.449 4.350 -0.000 0.000 0.192 216 E C 0.379 177.013 176.600 0.057 0.000 0.967 216 E CA 0.570 56.991 56.400 0.035 0.000 0.840 216 E CB 0.439 30.177 29.700 0.063 0.000 0.795 216 E HN 0.655 nan 8.360 nan 0.000 0.470 217 G N -0.501 108.335 108.800 0.061 0.000 3.176 217 G HA2 0.330 4.290 3.960 -0.000 0.000 0.272 217 G HA3 0.330 4.290 3.960 -0.000 0.000 0.272 217 G C 0.183 174.865 174.900 -0.364 0.000 1.349 217 G CA 0.016 45.119 45.100 0.005 0.000 0.953 217 G HN 0.145 nan 8.290 nan 0.000 0.559 218 V N -2.302 117.046 119.914 -0.943 0.000 3.621 218 V HA 0.515 4.635 4.120 -0.000 0.000 0.285 218 V C 0.344 176.208 176.094 -0.382 0.000 1.346 218 V CA 0.027 61.876 62.300 -0.752 0.000 1.104 218 V CB -0.802 30.270 31.823 -1.251 0.000 0.913 218 V HN 0.345 nan 8.190 nan 0.000 0.432 219 I N 2.523 122.987 120.570 -0.176 0.000 2.382 219 I HA 0.600 4.770 4.170 -0.000 0.000 0.286 219 I C -0.471 175.722 176.117 0.127 0.000 1.002 219 I CA -0.877 60.495 61.300 0.120 0.000 1.135 219 I CB 1.909 40.135 38.000 0.377 0.000 1.288 219 I HN 0.160 nan 8.210 nan 0.000 0.448 220 V N 2.572 122.492 119.914 0.010 0.000 3.001 220 V HA 0.600 4.720 4.120 -0.000 0.000 0.314 220 V C -0.425 175.514 176.094 -0.259 0.000 1.099 220 V CA -1.156 61.078 62.300 -0.110 0.000 0.989 220 V CB 1.926 33.703 31.823 -0.076 0.000 1.040 220 V HN 0.635 nan 8.190 nan 0.000 0.434 221 K N 2.891 123.019 120.400 -0.452 0.000 2.339 221 K HA 0.412 4.732 4.320 -0.000 0.000 0.286 221 K C 0.087 176.592 176.600 -0.157 0.000 1.050 221 K CA -0.449 55.611 56.287 -0.378 0.000 0.956 221 K CB 0.670 32.938 32.500 -0.387 0.000 0.990 221 K HN 0.746 nan 8.250 nan 0.000 0.475 222 M N 6.460 126.006 119.600 -0.091 0.000 2.327 222 M HA 0.047 4.527 4.480 -0.000 0.000 0.353 222 M C -1.981 174.294 176.300 -0.042 0.000 1.539 222 M CA -2.136 53.137 55.300 -0.045 0.000 1.039 222 M CB -0.241 32.352 32.600 -0.012 0.000 1.967 222 M HN 0.466 nan 8.290 nan 0.000 0.459 223 P HA -0.064 nan 4.420 nan 0.000 0.255 223 P C -0.490 176.799 177.300 -0.017 0.000 1.161 223 P CA 0.378 63.461 63.100 -0.028 0.000 0.768 223 P CB -0.097 31.587 31.700 -0.027 0.000 0.746 224 K N 3.725 124.117 120.400 -0.013 0.000 2.036 224 K HA -0.056 4.264 4.320 -0.000 0.000 0.246 224 K C 1.152 177.750 176.600 -0.004 0.000 1.148 224 K CA 0.264 56.548 56.287 -0.005 0.000 1.200 224 K CB -0.286 32.213 32.500 -0.001 0.000 0.964 224 K HN 0.528 nan 8.250 nan 0.000 0.364 247 K N 1.308 121.654 120.400 -0.090 0.000 2.258 247 K HA 0.414 4.734 4.320 -0.000 0.000 0.264 247 K C -2.241 174.256 176.600 -0.172 0.000 1.007 247 K CA -1.197 54.961 56.287 -0.215 0.000 0.941 247 K CB -0.360 32.124 32.500 -0.027 0.000 0.966 247 K HN 0.262 nan 8.250 nan 0.000 0.480 248 P HA 0.136 nan 4.420 nan 0.000 0.271 248 P C -0.704 176.573 177.300 -0.039 0.000 1.233 248 P CA -0.082 62.869 63.100 -0.248 0.000 0.789 248 P CB 0.232 31.757 31.700 -0.293 0.000 0.951 249 F N -2.248 117.642 119.950 -0.100 0.000 2.613 249 F HA 0.559 5.086 4.527 -0.001 0.000 0.314 249 F C -0.603 175.157 175.800 -0.068 0.000 1.075 249 F CA -1.301 56.655 58.000 -0.073 0.000 0.945 249 F CB 1.149 40.111 39.000 -0.063 0.000 1.310 249 F HN 0.154 nan 8.300 nan 0.000 0.467 250 N N 1.761 120.527 118.700 0.109 0.000 2.456 250 N HA 0.365 5.104 4.740 -0.000 0.000 0.296 250 N C 0.543 176.083 175.510 0.050 0.000 1.102 250 N CA -0.551 52.497 53.050 -0.004 0.000 0.924 250 N CB 1.875 40.338 38.487 -0.040 0.000 1.186 250 N HN 0.888 nan 8.380 nan 0.000 0.492 251 L N 2.003 123.208 121.223 -0.030 0.000 2.353 251 L HA -0.048 4.291 4.340 -0.000 0.000 0.220 251 L C 1.223 177.985 176.870 -0.181 0.000 1.133 251 L CA 1.044 55.864 54.840 -0.033 0.000 0.798 251 L CB -0.116 41.905 42.059 -0.063 0.000 0.922 251 L HN 0.387 nan 8.230 nan 0.000 0.445 252 R N -0.829 119.481 120.500 -0.315 0.000 2.507 252 R HA 0.054 4.393 4.340 -0.000 0.000 0.298 252 R C 1.858 178.067 176.300 -0.151 0.000 0.999 252 R CA 0.195 55.967 56.100 -0.546 0.000 1.082 252 R CB 0.074 29.965 30.300 -0.682 0.000 1.246 252 R HN 0.207 nan 8.270 nan 0.000 0.553 253 S N -0.380 115.296 115.700 -0.040 0.000 2.595 253 S HA 0.104 4.574 4.470 -0.000 0.000 0.235 253 S C 0.647 175.277 174.600 0.049 0.000 0.974 253 S CA 0.228 58.437 58.200 0.015 0.000 0.942 253 S CB 0.118 63.340 63.200 0.036 0.000 0.766 253 S HN 0.016 nan 8.310 nan 0.000 0.536 254 R N 1.068 121.627 120.500 0.099 0.000 2.808 254 R HA 0.416 4.756 4.340 -0.000 0.000 0.272 254 R C -1.656 174.757 176.300 0.188 0.000 0.995 254 R CA -0.796 55.368 56.100 0.106 0.000 0.917 254 R CB 0.438 30.780 30.300 0.070 0.000 1.217 254 R HN 0.153 nan 8.270 nan 0.000 0.471 255 D N 2.679 123.138 120.400 0.098 0.000 2.400 255 D HA 0.124 4.764 4.640 -0.000 0.000 0.238 255 D C -1.893 174.370 176.300 -0.062 0.000 1.157 255 D CA -0.572 53.459 54.000 0.052 0.000 0.889 255 D CB 0.008 40.808 40.800 0.000 0.000 1.199 255 D HN 0.127 nan 8.370 nan 0.000 0.436 256 P HA 0.088 nan 4.420 nan 0.000 0.272 256 P C 0.713 177.819 177.300 -0.324 0.000 1.240 256 P CA -0.290 62.449 63.100 -0.603 0.000 0.791 256 P CB 0.704 31.870 31.700 -0.891 0.000 0.978 257 I N -2.761 117.576 120.570 -0.388 0.000 2.703 257 I HA 0.111 4.280 4.170 -0.000 0.000 0.259 257 I C 0.188 176.084 176.117 -0.369 0.000 1.151 257 I CA 0.786 61.830 61.300 -0.427 0.000 1.470 257 I CB -0.463 37.145 38.000 -0.654 0.000 1.112 257 I HN 0.033 nan 8.210 nan 0.000 0.437 258 Y N 1.119 121.279 120.300 -0.233 0.000 2.376 258 Y HA 0.718 5.268 4.550 0.000 0.000 0.340 258 Y C -0.140 175.728 175.900 -0.054 0.000 0.965 258 Y CA -2.290 55.664 58.100 -0.242 0.000 1.078 258 Y CB 1.834 40.059 38.460 -0.393 0.000 1.193 258 Y HN -0.027 nan 8.280 nan 0.000 0.452 259 S N 3.717 119.530 115.700 0.188 0.000 2.599 259 S HA 0.591 5.061 4.470 -0.000 0.000 0.269 259 S C -1.283 173.381 174.600 0.106 0.000 1.135 259 S CA -0.618 57.622 58.200 0.067 0.000 1.027 259 S CB 0.054 63.224 63.200 -0.051 0.000 1.129 259 S HN 0.905 nan 8.310 nan 0.000 0.458 260 N N 3.343 122.102 118.700 0.099 0.000 3.550 260 N HA 0.389 5.129 4.740 -0.000 0.000 0.345 260 N C -0.207 175.290 175.510 -0.021 0.000 1.647 260 N CA -0.754 52.342 53.050 0.077 0.000 0.737 260 N CB -0.436 38.154 38.487 0.173 0.000 2.178 260 N HN 0.438 nan 8.380 nan 0.000 0.638 261 N N -1.873 116.775 118.700 -0.088 0.000 2.398 261 N HA 0.146 4.886 4.740 -0.000 0.000 0.188 261 N C -0.084 175.180 175.510 -0.410 0.000 1.122 261 N CA 0.356 53.244 53.050 -0.270 0.000 0.866 261 N CB 0.087 38.351 38.487 -0.372 0.000 0.970 261 N HN 0.341 nan 8.380 nan 0.000 0.462 262 Y N -0.573 119.708 120.300 -0.031 0.000 2.535 262 Y HA 0.411 4.960 4.550 -0.001 0.000 0.264 262 Y C 1.281 177.031 175.900 -0.250 0.000 1.087 262 Y CA -0.229 57.838 58.100 -0.055 0.000 1.285 262 Y CB 0.948 39.442 38.460 0.056 0.000 1.200 262 Y HN -0.089 nan 8.280 nan 0.000 0.514 263 G N -0.393 108.215 108.800 -0.320 0.000 2.623 263 G HA2 0.538 4.498 3.960 -0.000 0.000 0.290 263 G HA3 0.538 4.498 3.960 -0.000 0.000 0.290 263 G C -1.901 172.514 174.900 -0.808 0.000 1.437 263 G CA -0.884 43.608 45.100 -1.015 0.000 0.798 263 G HN -0.170 nan 8.290 nan 0.000 0.488 264 K N -0.525 119.426 120.400 -0.750 0.000 2.523 264 K HA 0.670 4.990 4.320 -0.000 0.000 0.257 264 K C -2.068 174.387 176.600 -0.242 0.000 0.932 264 K CA -0.780 55.302 56.287 -0.342 0.000 0.812 264 K CB 2.613 34.963 32.500 -0.249 0.000 1.326 264 K HN 0.430 nan 8.250 nan 0.000 0.433 265 L N 3.884 125.017 121.223 -0.150 0.000 2.439 265 L HA 0.483 4.823 4.340 -0.000 0.000 0.270 265 L C -1.916 174.799 176.870 -0.259 0.000 0.972 265 L CA -0.342 54.451 54.840 -0.077 0.000 0.836 265 L CB 1.177 43.279 42.059 0.071 0.000 1.255 265 L HN 0.571 nan 8.230 nan 0.000 0.404 266 Y N 2.980 123.245 120.300 -0.059 0.000 2.387 266 Y HA 0.686 5.236 4.550 -0.000 0.000 0.336 266 Y C -0.133 175.729 175.900 -0.062 0.000 1.067 266 Y CA -0.382 57.678 58.100 -0.066 0.000 1.114 266 Y CB 1.917 40.358 38.460 -0.032 0.000 1.208 266 Y HN 0.583 nan 8.280 nan 0.000 0.458 267 E N 3.415 123.655 120.200 0.067 0.000 2.321 267 E HA 0.499 4.848 4.350 -0.000 0.000 0.281 267 E C -2.023 174.582 176.600 0.009 0.000 0.910 267 E CA -0.455 55.958 56.400 0.020 0.000 0.770 267 E CB 1.258 30.928 29.700 -0.051 0.000 1.225 267 E HN 0.626 nan 8.360 nan 0.000 0.417 268 I N 3.981 124.561 120.570 0.017 0.000 2.389 268 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 268 I C 0.102 176.197 176.117 -0.038 0.000 0.999 268 I CA -0.794 60.495 61.300 -0.017 0.000 1.129 268 I CB 1.616 39.611 38.000 -0.007 0.000 1.288 268 I HN 0.555 nan 8.210 nan 0.000 0.444 269 T N 2.588 117.107 114.554 -0.058 0.000 2.925 269 T HA 0.418 4.768 4.350 -0.000 0.000 0.285 269 T C -1.783 172.875 174.700 -0.070 0.000 1.021 269 T CA -2.081 59.987 62.100 -0.054 0.000 1.042 269 T CB 2.028 70.870 68.868 -0.043 0.000 1.037 269 T HN 0.303 nan 8.240 nan 0.000 0.481 270 P HA -0.145 nan 4.420 nan 0.000 0.216 270 P C 0.876 178.141 177.300 -0.058 0.000 1.150 270 P CA 1.275 64.342 63.100 -0.055 0.000 0.843 270 P CB 0.092 31.774 31.700 -0.029 0.000 0.787 271 E N -0.349 119.822 120.200 -0.048 0.000 2.401 271 E HA -0.111 4.238 4.350 -0.000 0.000 0.199 271 E C 1.715 178.282 176.600 -0.055 0.000 1.023 271 E CA 0.962 57.336 56.400 -0.043 0.000 0.859 271 E CB -0.317 29.364 29.700 -0.032 0.000 0.780 271 E HN 0.361 nan 8.360 nan 0.000 0.523 272 K N -0.575 119.780 120.400 -0.076 0.000 2.412 272 K HA 0.143 4.462 4.320 -0.000 0.000 0.202 272 K C 0.182 176.701 176.600 -0.135 0.000 1.102 272 K CA -0.054 56.180 56.287 -0.089 0.000 1.027 272 K CB 0.721 33.173 32.500 -0.081 0.000 0.931 272 K HN -0.036 nan 8.250 nan 0.000 0.557 273 N N 0.650 119.248 118.700 -0.170 0.000 2.410 273 N HA 0.129 4.868 4.740 -0.000 0.000 0.287 273 N C 0.100 175.494 175.510 -0.192 0.000 1.044 273 N CA 0.074 52.969 53.050 -0.257 0.000 0.881 273 N CB 1.981 40.185 38.487 -0.472 0.000 1.405 273 N HN -0.261 nan 8.380 nan 0.000 0.490 274 S N 2.557 118.164 115.700 -0.155 0.000 2.359 274 S HA -0.188 4.281 4.470 -0.000 0.000 0.223 274 S C 1.556 176.115 174.600 -0.069 0.000 1.039 274 S CA 1.494 59.638 58.200 -0.092 0.000 1.042 274 S CB -0.046 63.114 63.200 -0.068 0.000 0.915 274 S HN 0.658 nan 8.310 nan 0.000 0.439 275 Q N 0.301 120.057 119.800 -0.074 0.000 2.135 275 Q HA -0.060 4.279 4.340 -0.000 0.000 0.204 275 Q C 2.158 178.167 176.000 0.016 0.000 0.981 275 Q CA 1.094 56.901 55.803 0.006 0.000 0.856 275 Q CB -0.344 28.459 28.738 0.108 0.000 0.902 275 Q HN 0.495 nan 8.270 nan 0.000 0.425 276 L N 0.047 121.245 121.223 -0.042 0.000 2.156 276 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 276 L C 2.481 179.346 176.870 -0.008 0.000 1.095 276 L CA 0.445 55.279 54.840 -0.009 0.000 0.770 276 L CB -0.281 41.742 42.059 -0.059 0.000 0.914 276 L HN 0.125 nan 8.230 nan 0.000 0.439 277 R N 1.433 121.913 120.500 -0.033 0.000 2.103 277 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 277 R C 1.710 178.011 176.300 0.001 0.000 1.142 277 R CA 2.169 58.256 56.100 -0.021 0.000 0.960 277 R CB -0.807 29.473 30.300 -0.034 0.000 0.858 277 R HN 0.529 nan 8.270 nan 0.000 0.439 278 D N -0.401 120.004 120.400 0.008 0.000 2.277 278 D HA -0.109 4.530 4.640 -0.000 0.000 0.208 278 D C 1.676 178.004 176.300 0.046 0.000 0.962 278 D CA 0.721 54.731 54.000 0.018 0.000 0.865 278 D CB 0.041 40.846 40.800 0.009 0.000 0.939 278 D HN 0.333 nan 8.370 nan 0.000 0.510 279 L N 0.238 121.502 121.223 0.069 0.000 2.477 279 L HA 0.012 4.351 4.340 -0.000 0.000 0.220 279 L C 0.267 177.207 176.870 0.118 0.000 1.106 279 L CA 0.043 54.956 54.840 0.121 0.000 0.851 279 L CB -0.216 41.936 42.059 0.154 0.000 0.994 279 L HN -0.123 nan 8.230 nan 0.000 0.462 280 D N 0.985 121.425 120.400 0.066 0.000 2.716 280 D HA -0.199 4.441 4.640 -0.000 0.000 0.239 280 D C -0.456 175.862 176.300 0.030 0.000 1.125 280 D CA 0.602 54.630 54.000 0.046 0.000 0.681 280 D CB -0.978 39.860 40.800 0.063 0.000 1.070 280 D HN 0.199 nan 8.370 nan 0.000 0.432 281 I N 0.400 120.980 120.570 0.017 0.000 2.689 281 I HA 0.490 4.660 4.170 -0.000 0.000 0.299 281 I C 0.024 176.118 176.117 -0.037 0.000 1.059 281 I CA -1.304 59.981 61.300 -0.025 0.000 1.055 281 I CB 1.528 39.529 38.000 0.001 0.000 1.243 281 I HN 0.035 nan 8.210 nan 0.000 0.425 282 L N 5.163 126.346 121.223 -0.066 0.000 2.333 282 L HA 0.771 5.110 4.340 -0.000 0.000 0.269 282 L C -1.445 175.394 176.870 -0.052 0.000 1.010 282 L CA -0.593 54.219 54.840 -0.046 0.000 0.818 282 L CB 1.405 43.439 42.059 -0.041 0.000 1.306 282 L HN 0.403 nan 8.230 nan 0.000 0.430 283 L N 2.486 123.704 121.223 -0.009 0.000 2.381 283 L HA 0.691 5.031 4.340 -0.000 0.000 0.268 283 L C -1.175 175.713 176.870 0.030 0.000 0.997 283 L CA -0.574 54.270 54.840 0.006 0.000 0.818 283 L CB 2.218 44.318 42.059 0.068 0.000 1.310 283 L HN 1.040 nan 8.230 nan 0.000 0.416 284 N N 0.717 119.438 118.700 0.035 0.000 2.396 284 N HA 0.381 5.120 4.740 -0.000 0.000 0.275 284 N C -1.465 174.096 175.510 0.085 0.000 1.218 284 N CA -0.621 52.471 53.050 0.070 0.000 0.812 284 N CB 1.864 40.396 38.487 0.075 0.000 1.592 284 N HN 0.470 nan 8.380 nan 0.000 0.480 285 C N 2.041 121.415 119.300 0.124 0.000 2.301 285 C HA 0.751 5.210 4.460 -0.000 0.000 0.323 285 C C -0.867 174.221 174.990 0.163 0.000 1.265 285 C CA -0.724 58.368 59.018 0.123 0.000 1.503 285 C CB -0.932 26.859 27.740 0.085 0.000 2.195 285 C HN 0.750 nan 8.230 nan 0.000 0.477 286 L N 7.204 128.500 121.223 0.121 0.000 2.322 286 L HA 0.617 4.957 4.340 -0.000 0.000 0.281 286 L C -0.515 176.373 176.870 0.031 0.000 1.014 286 L CA 0.361 55.253 54.840 0.087 0.000 0.815 286 L CB 1.528 43.671 42.059 0.139 0.000 1.247 286 L HN 0.793 nan 8.230 nan 0.000 0.421 287 Q N 5.067 124.832 119.800 -0.058 0.000 2.304 287 Q HA 0.680 5.020 4.340 -0.000 0.000 0.270 287 Q C -1.515 174.356 176.000 -0.215 0.000 1.035 287 Q CA -0.816 54.938 55.803 -0.081 0.000 0.781 287 Q CB 2.492 31.209 28.738 -0.034 0.000 1.261 287 Q HN 0.667 nan 8.270 nan 0.000 0.444 288 M N 1.867 121.381 119.600 -0.144 0.000 2.572 288 M HA 0.434 4.914 4.480 -0.000 0.000 0.299 288 M C -1.042 175.222 176.300 -0.059 0.000 1.205 288 M CA -0.918 54.279 55.300 -0.172 0.000 0.876 288 M CB 2.520 35.054 32.600 -0.110 0.000 1.728 288 M HN 0.575 nan 8.290 nan 0.000 0.458 289 N N 1.568 120.250 118.700 -0.030 0.000 2.530 289 N HA 0.140 4.880 4.740 -0.000 0.000 0.277 289 N C -0.688 174.858 175.510 0.060 0.000 1.168 289 N CA -0.262 52.799 53.050 0.019 0.000 0.979 289 N CB 0.915 39.420 38.487 0.030 0.000 1.141 289 N HN 0.628 nan 8.380 nan 0.000 0.459 290 E N 0.084 120.315 120.200 0.051 0.000 2.604 290 E HA -0.029 4.321 4.350 -0.000 0.000 0.267 290 E C 1.023 177.674 176.600 0.084 0.000 0.970 290 E CA 1.241 57.677 56.400 0.060 0.000 0.956 290 E CB 0.055 29.784 29.700 0.049 0.000 0.939 290 E HN 0.744 nan 8.360 nan 0.000 0.465 291 G N 2.252 111.098 108.800 0.078 0.000 2.270 291 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.268 291 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.268 291 G C 0.434 175.382 174.900 0.079 0.000 0.982 291 G CA 0.470 45.616 45.100 0.077 0.000 0.628 291 G HN 0.942 nan 8.290 nan 0.000 0.544 292 A N -0.565 122.323 122.820 0.113 0.000 2.346 292 A HA 0.730 5.050 4.320 -0.000 0.000 0.252 292 A C 0.002 177.661 177.584 0.124 0.000 1.089 292 A CA 0.750 52.847 52.037 0.100 0.000 0.797 292 A CB 0.870 19.987 19.000 0.195 0.000 1.047 292 A HN 1.608 nan 8.150 nan 0.000 0.494 293 L N 0.950 122.252 121.223 0.132 0.000 2.385 293 L HA 0.610 4.950 4.340 -0.000 0.000 0.273 293 L C -1.318 175.767 176.870 0.358 0.000 0.990 293 L CA -0.459 54.505 54.840 0.207 0.000 0.821 293 L CB 1.535 43.657 42.059 0.106 0.000 1.279 293 L HN 0.627 nan 8.230 nan 0.000 0.412 294 F N 6.428 126.520 119.950 0.236 0.000 2.375 294 F HA 0.395 4.922 4.527 -0.001 0.000 0.362 294 F C 0.200 176.081 175.800 0.135 0.000 1.129 294 F CA -1.068 57.037 58.000 0.175 0.000 1.154 294 F CB 0.822 39.996 39.000 0.290 0.000 1.205 294 F HN 0.355 nan 8.300 nan 0.000 0.513 295 V N 5.175 125.266 119.914 0.296 0.000 2.963 295 V HA 0.330 4.449 4.120 -0.000 0.000 0.306 295 V C -2.380 173.832 176.094 0.197 0.000 1.077 295 V CA -1.921 60.487 62.300 0.180 0.000 1.124 295 V CB -0.189 31.705 31.823 0.119 0.000 0.987 295 V HN 0.589 nan 8.190 nan 0.000 0.487 296 P HA 0.086 nan 4.420 nan 0.000 0.257 296 P C -0.522 176.836 177.300 0.098 0.000 1.162 296 P CA 1.179 64.329 63.100 0.085 0.000 0.762 296 P CB -0.173 31.562 31.700 0.058 0.000 0.753 297 H N 1.743 120.679 119.070 -0.223 0.000 2.932 297 H HA 0.553 5.108 4.556 -0.001 0.000 0.307 297 H C -1.478 173.674 175.328 -0.293 0.000 1.391 297 H CA -0.842 54.932 56.048 -0.457 0.000 1.130 297 H CB 0.844 29.969 29.762 -1.061 0.000 1.836 297 H HN 0.408 nan 8.280 nan 0.000 0.522 298 Y N -0.619 119.425 120.300 -0.426 0.000 2.609 298 Y HA 0.507 5.057 4.550 -0.001 0.000 0.336 298 Y C -1.526 174.252 175.900 -0.204 0.000 1.129 298 Y CA -1.258 56.630 58.100 -0.354 0.000 1.040 298 Y CB 1.053 39.402 38.460 -0.184 0.000 1.310 298 Y HN 0.570 nan 8.280 nan 0.000 0.460 299 N N 1.440 120.181 118.700 0.069 0.000 2.438 299 N HA 0.156 4.896 4.740 -0.000 0.000 0.282 299 N C 0.583 176.199 175.510 0.176 0.000 1.037 299 N CA 0.420 53.502 53.050 0.053 0.000 0.942 299 N CB 2.085 40.571 38.487 -0.003 0.000 1.136 299 N HN 0.920 nan 8.380 nan 0.000 0.481 300 S N 3.220 119.002 115.700 0.136 0.000 2.355 300 S HA -0.076 4.394 4.470 -0.000 0.000 0.222 300 S C 1.333 175.975 174.600 0.069 0.000 1.031 300 S CA 0.779 59.070 58.200 0.152 0.000 0.993 300 S CB 0.155 63.423 63.200 0.113 0.000 0.859 300 S HN 0.588 nan 8.310 nan 0.000 0.453 301 R N 0.941 121.461 120.500 0.033 0.000 2.276 301 R HA 0.471 4.811 4.340 -0.000 0.000 0.195 301 R C 0.693 176.982 176.300 -0.019 0.000 0.908 301 R CA 0.489 56.593 56.100 0.007 0.000 1.083 301 R CB -0.034 30.271 30.300 0.008 0.000 1.182 301 R HN 0.405 nan 8.270 nan 0.000 0.608 302 A N 1.943 124.747 122.820 -0.027 0.000 2.450 302 A HA 0.261 4.581 4.320 -0.000 0.000 0.255 302 A C -0.179 177.351 177.584 -0.089 0.000 1.096 302 A CA 0.313 52.316 52.037 -0.056 0.000 0.778 302 A CB 0.378 19.348 19.000 -0.050 0.000 1.031 302 A HN 0.026 nan 8.150 nan 0.000 0.494 303 T N 2.652 117.133 114.554 -0.122 0.000 2.771 303 T HA 0.460 4.810 4.350 -0.000 0.000 0.291 303 T C -0.160 174.434 174.700 -0.178 0.000 0.954 303 T CA -0.116 61.883 62.100 -0.169 0.000 1.045 303 T CB 0.686 69.445 68.868 -0.183 0.000 0.917 303 T HN 0.408 nan 8.240 nan 0.000 0.484 304 V N 5.297 125.113 119.914 -0.163 0.000 2.435 304 V HA 0.433 4.553 4.120 -0.000 0.000 0.290 304 V C -0.203 175.809 176.094 -0.137 0.000 1.030 304 V CA -0.900 61.315 62.300 -0.141 0.000 0.881 304 V CB 1.437 33.217 31.823 -0.071 0.000 0.983 304 V HN 0.719 nan 8.190 nan 0.000 0.445 305 I N 5.775 126.248 120.570 -0.162 0.000 2.301 305 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 305 I C -0.272 175.839 176.117 -0.009 0.000 1.046 305 I CA 0.007 61.248 61.300 -0.098 0.000 1.282 305 I CB 1.075 39.014 38.000 -0.102 0.000 1.409 305 I HN 0.365 nan 8.210 nan 0.000 0.484 306 L N 8.243 129.501 121.223 0.058 0.000 2.264 306 L HA 0.520 4.860 4.340 -0.000 0.000 0.289 306 L C -0.440 176.511 176.870 0.135 0.000 1.044 306 L CA -0.197 54.700 54.840 0.096 0.000 0.807 306 L CB 1.358 43.488 42.059 0.117 0.000 1.192 306 L HN 0.274 nan 8.230 nan 0.000 0.425 307 V N 4.578 124.567 119.914 0.126 0.000 2.398 307 V HA 0.607 4.727 4.120 -0.000 0.000 0.286 307 V C 0.340 176.510 176.094 0.128 0.000 1.026 307 V CA -0.865 61.524 62.300 0.147 0.000 0.868 307 V CB 1.436 33.344 31.823 0.142 0.000 0.982 307 V HN 0.876 nan 8.190 nan 0.000 0.443 308 A N 3.489 126.389 122.820 0.134 0.000 2.437 308 A HA 0.310 4.630 4.320 -0.000 0.000 0.303 308 A C 0.992 178.628 177.584 0.086 0.000 1.324 308 A CA -0.191 51.913 52.037 0.111 0.000 0.983 308 A CB -0.355 18.714 19.000 0.115 0.000 1.142 308 A HN 0.838 nan 8.150 nan 0.000 0.541 309 N N 2.113 120.856 118.700 0.072 0.000 2.182 309 N HA -0.020 4.720 4.740 -0.000 0.000 0.186 309 N C 0.093 175.626 175.510 0.038 0.000 1.036 309 N CA 1.268 54.348 53.050 0.050 0.000 0.850 309 N CB 0.201 38.713 38.487 0.042 0.000 1.010 309 N HN 0.757 nan 8.380 nan 0.000 0.432 310 E N -1.098 119.126 120.200 0.040 0.000 2.292 310 E HA 0.523 4.872 4.350 -0.000 0.000 0.272 310 E C -0.432 176.192 176.600 0.039 0.000 0.881 310 E CA -0.457 55.962 56.400 0.032 0.000 0.754 310 E CB 2.096 31.809 29.700 0.022 0.000 1.201 310 E HN 0.410 nan 8.360 nan 0.000 0.425 311 G N 2.280 111.103 108.800 0.038 0.000 2.610 311 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.304 311 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.304 311 G C -0.927 174.006 174.900 0.054 0.000 1.309 311 G CA -0.917 44.208 45.100 0.043 0.000 0.906 311 G HN 0.436 nan 8.290 nan 0.000 0.521 312 R N -0.480 120.056 120.500 0.059 0.000 2.686 312 R HA 0.734 5.074 4.340 -0.000 0.000 0.283 312 R C -0.245 176.103 176.300 0.081 0.000 0.978 312 R CA -0.111 56.030 56.100 0.068 0.000 0.897 312 R CB 2.054 32.389 30.300 0.059 0.000 1.192 312 R HN 1.446 nan 8.270 nan 0.000 0.457 313 A N 2.324 125.201 122.820 0.095 0.000 2.393 313 A HA 0.452 4.772 4.320 -0.000 0.000 0.306 313 A C -1.120 176.531 177.584 0.112 0.000 1.050 313 A CA -0.694 51.411 52.037 0.113 0.000 0.724 313 A CB 1.505 20.585 19.000 0.134 0.000 1.248 313 A HN 0.723 nan 8.150 nan 0.000 0.424 314 E N 1.015 121.284 120.200 0.116 0.000 2.113 314 E HA 0.495 4.844 4.350 -0.000 0.000 0.273 314 E C -1.177 175.497 176.600 0.124 0.000 0.924 314 E CA -0.380 56.084 56.400 0.107 0.000 0.764 314 E CB 1.939 31.695 29.700 0.092 0.000 1.104 314 E HN 0.367 nan 8.360 nan 0.000 0.406 315 V N 3.669 123.657 119.914 0.123 0.000 2.459 315 V HA 0.281 4.401 4.120 -0.000 0.000 0.295 315 V C -0.310 175.853 176.094 0.115 0.000 1.029 315 V CA -0.621 61.756 62.300 0.128 0.000 0.874 315 V CB 1.827 33.731 31.823 0.135 0.000 0.985 315 V HN 0.662 nan 8.190 nan 0.000 0.438 316 E N 3.701 123.962 120.200 0.101 0.000 2.191 316 E HA 0.538 4.888 4.350 -0.000 0.000 0.263 316 E C -1.489 175.158 176.600 0.079 0.000 0.881 316 E CA -0.708 55.745 56.400 0.089 0.000 0.757 316 E CB 2.522 32.261 29.700 0.065 0.000 1.147 316 E HN 0.427 nan 8.360 nan 0.000 0.414 317 L N 3.796 125.090 121.223 0.118 0.000 2.356 317 L HA 0.458 4.798 4.340 -0.000 0.000 0.277 317 L C -1.484 175.468 176.870 0.138 0.000 0.996 317 L CA -0.764 54.151 54.840 0.125 0.000 0.822 317 L CB 1.764 43.919 42.059 0.160 0.000 1.256 317 L HN 0.280 nan 8.230 nan 0.000 0.413 318 V N 4.427 124.366 119.914 0.043 0.000 2.459 318 V HA 0.940 5.060 4.120 -0.000 0.000 0.295 318 V C 0.404 176.345 176.094 -0.254 0.000 1.029 318 V CA -0.098 62.163 62.300 -0.065 0.000 0.874 318 V CB 1.244 33.009 31.823 -0.097 0.000 0.985 318 V HN 0.933 nan 8.190 nan 0.000 0.438 319 G N 3.497 112.097 108.800 -0.333 0.000 2.690 319 G HA2 0.745 4.705 3.960 -0.000 0.000 0.293 319 G HA3 0.745 4.705 3.960 -0.000 0.000 0.293 319 G C -1.435 173.197 174.900 -0.446 0.000 1.399 319 G CA -0.722 43.867 45.100 -0.851 0.000 0.890 319 G HN 0.567 nan 8.290 nan 0.000 0.485 333 L N 3.264 124.441 121.223 -0.077 0.000 2.319 333 L HA 0.355 4.695 4.340 -0.000 0.000 0.280 333 L C -0.607 176.177 176.870 -0.142 0.000 1.099 333 L CA 0.392 55.166 54.840 -0.111 0.000 0.828 333 L CB 0.491 42.490 42.059 -0.099 0.000 1.150 333 L HN 0.009 nan 8.230 nan 0.000 0.442 334 R N 4.515 124.893 120.500 -0.203 0.000 2.670 334 R HA 0.462 4.802 4.340 -0.000 0.000 0.289 334 R C -0.961 175.067 176.300 -0.455 0.000 0.965 334 R CA -0.855 55.030 56.100 -0.358 0.000 0.899 334 R CB 2.104 32.105 30.300 -0.499 0.000 1.173 334 R HN 0.544 nan 8.270 nan 0.000 0.456 335 R N 3.289 123.524 120.500 -0.443 0.000 2.288 335 R HA 0.270 4.610 4.340 -0.000 0.000 0.326 335 R C -1.287 174.825 176.300 -0.314 0.000 0.959 335 R CA -0.479 55.451 56.100 -0.283 0.000 0.834 335 R CB 0.577 30.795 30.300 -0.137 0.000 1.157 335 R HN 0.499 nan 8.270 nan 0.000 0.470 336 Y N 1.950 122.289 120.300 0.065 0.000 2.342 336 Y HA 0.550 5.099 4.550 -0.000 0.000 0.338 336 Y C 0.359 176.307 175.900 0.079 0.000 0.965 336 Y CA -0.569 57.588 58.100 0.096 0.000 1.159 336 Y CB 2.026 40.592 38.460 0.175 0.000 1.157 336 Y HN 0.581 nan 8.280 nan 0.000 0.486 337 A N 2.301 125.236 122.820 0.190 0.000 2.401 337 A HA 1.016 5.336 4.320 -0.000 0.000 0.310 337 A C -1.016 176.645 177.584 0.129 0.000 1.075 337 A CA -0.304 51.815 52.037 0.136 0.000 0.746 337 A CB 1.425 20.477 19.000 0.086 0.000 1.277 337 A HN 1.003 nan 8.150 nan 0.000 0.425 338 A N 0.339 123.229 122.820 0.117 0.000 2.597 338 A HA 0.740 5.060 4.320 -0.000 0.000 0.292 338 A C -0.591 177.053 177.584 0.100 0.000 1.057 338 A CA -0.276 51.823 52.037 0.104 0.000 0.674 338 A CB 0.620 19.687 19.000 0.112 0.000 1.278 338 A HN 1.256 nan 8.150 nan 0.000 0.416 339 T N 1.690 116.297 114.554 0.088 0.000 2.767 339 T HA 0.611 4.961 4.350 -0.000 0.000 0.284 339 T C -0.213 174.542 174.700 0.092 0.000 0.973 339 T CA -0.327 61.825 62.100 0.087 0.000 0.996 339 T CB 0.555 69.467 68.868 0.073 0.000 0.927 339 T HN 0.485 nan 8.240 nan 0.000 0.456 340 L N 2.373 123.657 121.223 0.102 0.000 2.307 340 L HA 0.543 4.883 4.340 -0.000 0.000 0.282 340 L C 0.606 177.533 176.870 0.095 0.000 1.051 340 L CA -0.657 54.247 54.840 0.108 0.000 0.804 340 L CB 1.522 43.657 42.059 0.126 0.000 1.197 340 L HN 0.602 nan 8.230 nan 0.000 0.431 341 S N 0.933 116.687 115.700 0.090 0.000 2.681 341 S HA 0.292 4.762 4.470 -0.000 0.000 0.299 341 S C -0.518 174.129 174.600 0.078 0.000 1.113 341 S CA -0.732 57.513 58.200 0.075 0.000 1.013 341 S CB 1.422 64.660 63.200 0.064 0.000 1.076 341 S HN 0.523 nan 8.310 nan 0.000 0.534 342 E N 0.541 120.778 120.200 0.061 0.000 2.608 342 E HA 0.302 4.652 4.350 -0.000 0.000 0.259 342 E C 1.160 177.793 176.600 0.055 0.000 0.951 342 E CA 1.360 57.792 56.400 0.054 0.000 0.945 342 E CB -0.014 29.706 29.700 0.033 0.000 0.916 342 E HN 0.879 nan 8.360 nan 0.000 0.477 343 G N 3.056 111.895 108.800 0.065 0.000 2.284 343 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.230 343 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.230 343 G C 0.025 175.025 174.900 0.166 0.000 1.021 343 G CA -0.023 45.116 45.100 0.066 0.000 0.619 343 G HN 0.566 nan 8.290 nan 0.000 0.510 344 D N 0.499 120.997 120.400 0.163 0.000 2.368 344 D HA 0.599 5.239 4.640 -0.000 0.000 0.240 344 D C 0.627 177.071 176.300 0.240 0.000 1.169 344 D CA 0.442 54.568 54.000 0.209 0.000 0.906 344 D CB 1.059 41.957 40.800 0.163 0.000 1.187 344 D HN 0.383 nan 8.370 nan 0.000 0.435 345 I N 1.234 121.977 120.570 0.288 0.000 2.619 345 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 345 I C -0.932 175.378 176.117 0.321 0.000 1.100 345 I CA -0.918 60.562 61.300 0.301 0.000 1.043 345 I CB 2.278 40.486 38.000 0.347 0.000 1.239 345 I HN 0.140 nan 8.210 nan 0.000 0.420 346 I N 6.589 127.314 120.570 0.259 0.000 2.533 346 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 346 I C -1.196 175.035 176.117 0.189 0.000 1.056 346 I CA -0.460 60.988 61.300 0.247 0.000 1.057 346 I CB 1.946 40.055 38.000 0.181 0.000 1.240 346 I HN 0.167 nan 8.210 nan 0.000 0.423 347 V N 8.096 128.136 119.914 0.211 0.000 2.407 347 V HA 0.419 4.538 4.120 -0.000 0.000 0.278 347 V C -0.188 175.878 176.094 -0.048 0.000 1.037 347 V CA -0.542 61.797 62.300 0.065 0.000 0.900 347 V CB 1.230 33.107 31.823 0.091 0.000 0.983 347 V HN 0.399 nan 8.190 nan 0.000 0.459 348 I N 7.375 127.869 120.570 -0.127 0.000 2.337 348 I HA 0.383 4.553 4.170 -0.000 0.000 0.285 348 I C -2.364 173.564 176.117 -0.315 0.000 1.041 348 I CA -3.169 58.004 61.300 -0.212 0.000 1.199 348 I CB 0.955 38.879 38.000 -0.127 0.000 1.370 348 I HN 0.373 nan 8.210 nan 0.000 0.470 349 P HA 0.081 nan 4.420 nan 0.000 0.269 349 P C 0.113 177.126 177.300 -0.478 0.000 1.209 349 P CA -0.104 62.603 63.100 -0.655 0.000 0.776 349 P CB 0.363 31.301 31.700 -1.271 0.000 0.876 350 S N 1.339 116.863 115.700 -0.294 0.000 2.558 350 S HA 0.061 4.531 4.470 -0.000 0.000 0.287 350 S C 0.877 175.430 174.600 -0.079 0.000 1.321 350 S CA 0.489 58.609 58.200 -0.133 0.000 1.048 350 S CB -0.325 62.829 63.200 -0.077 0.000 0.844 350 S HN 0.542 nan 8.310 nan 0.000 0.512 351 S N -0.558 115.160 115.700 0.031 0.000 2.206 351 S HA -0.168 4.302 4.470 -0.000 0.000 0.241 351 S C 0.081 174.705 174.600 0.039 0.000 1.163 351 S CA 1.295 59.473 58.200 -0.038 0.000 1.532 351 S CB -1.541 61.644 63.200 -0.026 0.000 1.946 351 S HN 0.671 nan 8.310 nan 0.000 0.590 352 F N 2.997 122.841 119.950 -0.178 0.000 2.504 352 F HA 0.395 4.922 4.527 -0.000 0.000 0.369 352 F C -1.946 173.777 175.800 -0.129 0.000 1.082 352 F CA -2.281 55.618 58.000 -0.168 0.000 1.216 352 F CB -0.410 38.477 39.000 -0.188 0.000 1.108 352 F HN -0.049 nan 8.300 nan 0.000 0.554 353 P HA 0.282 nan 4.420 nan 0.000 0.275 353 P C -0.821 176.437 177.300 -0.069 0.000 1.227 353 P CA -0.123 62.980 63.100 0.005 0.000 0.781 353 P CB 1.553 33.261 31.700 0.014 0.000 0.906 354 V N 1.612 121.395 119.914 -0.219 0.000 3.049 354 V HA 0.871 4.991 4.120 -0.000 0.000 0.309 354 V C -1.617 174.363 176.094 -0.190 0.000 1.148 354 V CA -0.819 61.369 62.300 -0.187 0.000 0.990 354 V CB 2.054 33.745 31.823 -0.220 0.000 1.039 354 V HN 0.723 nan 8.190 nan 0.000 0.430 355 A N 4.850 127.649 122.820 -0.035 0.000 2.574 355 A HA 0.953 5.273 4.320 -0.000 0.000 0.297 355 A C -1.660 175.997 177.584 0.123 0.000 1.062 355 A CA -0.364 51.706 52.037 0.054 0.000 0.686 355 A CB 1.800 20.843 19.000 0.072 0.000 1.285 355 A HN 2.029 nan 8.150 nan 0.000 0.403 356 L N -0.979 120.377 121.223 0.220 0.000 2.466 356 L HA 0.818 5.158 4.340 -0.000 0.000 0.258 356 L C -0.871 176.159 176.870 0.267 0.000 0.973 356 L CA -0.601 54.381 54.840 0.237 0.000 0.826 356 L CB 1.975 44.191 42.059 0.262 0.000 1.372 356 L HN 0.632 nan 8.230 nan 0.000 0.409 357 K N 2.399 122.915 120.400 0.194 0.000 2.292 357 K HA 0.810 5.130 4.320 -0.000 0.000 0.257 357 K C -0.806 175.880 176.600 0.143 0.000 0.940 357 K CA -0.464 55.923 56.287 0.167 0.000 0.811 357 K CB 2.102 34.675 32.500 0.120 0.000 1.120 357 K HN 1.049 nan 8.250 nan 0.000 0.428 358 A N 3.610 126.512 122.820 0.136 0.000 2.545 358 A HA 0.302 4.622 4.320 -0.000 0.000 0.297 358 A C 0.949 178.584 177.584 0.084 0.000 1.340 358 A CA 0.300 52.400 52.037 0.105 0.000 1.016 358 A CB -0.129 18.924 19.000 0.088 0.000 1.122 358 A HN 0.822 nan 8.150 nan 0.000 0.537 359 A N 2.387 125.255 122.820 0.079 0.000 2.216 359 A HA 0.360 4.680 4.320 -0.000 0.000 0.214 359 A C 1.191 178.808 177.584 0.056 0.000 1.160 359 A CA 1.209 53.286 52.037 0.065 0.000 0.725 359 A CB -0.436 18.602 19.000 0.063 0.000 0.784 359 A HN 1.944 nan 8.150 nan 0.000 0.472 360 S N -1.556 114.178 115.700 0.056 0.000 2.643 360 S HA 0.269 4.738 4.470 -0.000 0.000 0.266 360 S C -1.819 172.806 174.600 0.042 0.000 1.130 360 S CA -0.886 57.341 58.200 0.045 0.000 0.817 360 S CB 0.202 63.426 63.200 0.040 0.000 1.107 360 S HN 0.141 nan 8.310 nan 0.000 0.471 361 D N 1.451 121.869 120.400 0.031 0.000 2.488 361 D HA 0.422 5.062 4.640 -0.000 0.000 0.238 361 D C -0.140 176.175 176.300 0.025 0.000 1.138 361 D CA 0.653 54.666 54.000 0.022 0.000 0.873 361 D CB 0.633 41.440 40.800 0.012 0.000 1.183 361 D HN 0.629 nan 8.370 nan 0.000 0.458 362 L N 0.205 121.441 121.223 0.021 0.000 2.465 362 L HA 0.492 4.831 4.340 -0.000 0.000 0.257 362 L C -1.214 175.671 176.870 0.025 0.000 0.988 362 L CA -0.870 53.989 54.840 0.031 0.000 0.827 362 L CB 1.905 43.996 42.059 0.055 0.000 1.397 362 L HN 0.325 nan 8.230 nan 0.000 0.410 363 N N 2.757 121.479 118.700 0.036 0.000 2.295 363 N HA 0.743 5.483 4.740 -0.000 0.000 0.293 363 N C -1.643 173.903 175.510 0.059 0.000 1.040 363 N CA -0.537 52.536 53.050 0.039 0.000 0.840 363 N CB 1.704 40.207 38.487 0.027 0.000 1.468 363 N HN 0.845 nan 8.380 nan 0.000 0.478 364 M N 1.930 121.575 119.600 0.075 0.000 2.619 364 M HA 0.451 4.930 4.480 -0.000 0.000 0.297 364 M C -1.102 175.251 176.300 0.087 0.000 1.229 364 M CA -1.012 54.344 55.300 0.093 0.000 0.860 364 M CB 2.573 35.249 32.600 0.126 0.000 1.741 364 M HN 0.126 nan 8.290 nan 0.000 0.462 365 V N 0.640 120.603 119.914 0.082 0.000 2.604 365 V HA 0.838 4.958 4.120 -0.000 0.000 0.305 365 V C -0.105 176.024 176.094 0.059 0.000 1.043 365 V CA -0.525 61.813 62.300 0.064 0.000 0.888 365 V CB 2.068 33.919 31.823 0.046 0.000 0.995 365 V HN 0.984 nan 8.190 nan 0.000 0.429 366 G N 4.181 113.006 108.800 0.041 0.000 2.513 366 G HA2 0.755 4.714 3.960 -0.000 0.000 0.317 366 G HA3 0.755 4.714 3.960 -0.000 0.000 0.317 366 G C -1.202 173.656 174.900 -0.070 0.000 1.277 366 G CA -0.495 44.610 45.100 0.009 0.000 0.955 366 G HN 0.594 nan 8.290 nan 0.000 0.484 367 I N 1.997 122.469 120.570 -0.163 0.000 2.382 367 I HA 0.433 4.603 4.170 -0.000 0.000 0.286 367 I C 0.620 176.547 176.117 -0.318 0.000 1.002 367 I CA -0.647 60.461 61.300 -0.321 0.000 1.135 367 I CB 2.151 39.764 38.000 -0.644 0.000 1.288 367 I HN 0.523 nan 8.210 nan 0.000 0.448 368 G N 6.192 114.849 108.800 -0.239 0.000 2.370 368 G HA2 0.575 4.534 3.960 -0.000 0.000 0.317 368 G HA3 0.575 4.534 3.960 -0.000 0.000 0.317 368 G C -0.344 174.426 174.900 -0.217 0.000 1.162 368 G CA -0.444 44.538 45.100 -0.198 0.000 0.922 368 G HN 0.466 nan 8.290 nan 0.000 0.454 369 V N 1.034 120.802 119.914 -0.244 0.000 2.837 369 V HA 0.573 4.693 4.120 -0.000 0.000 0.310 369 V C 0.936 176.972 176.094 -0.096 0.000 1.059 369 V CA -0.846 61.324 62.300 -0.216 0.000 1.004 369 V CB 1.487 33.081 31.823 -0.383 0.000 1.045 369 V HN 0.966 nan 8.190 nan 0.000 0.465 370 N N 0.396 119.082 118.700 -0.022 0.000 2.740 370 N HA -0.235 4.505 4.740 -0.000 0.000 0.248 370 N C 1.050 176.551 175.510 -0.014 0.000 1.062 370 N CA 0.652 53.705 53.050 0.005 0.000 0.704 370 N CB -0.611 37.878 38.487 0.005 0.000 0.968 370 N HN 1.232 nan 8.380 nan 0.000 0.547 371 A N 0.485 123.292 122.820 -0.021 0.000 1.968 371 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 371 A C 0.869 178.445 177.584 -0.013 0.000 1.169 371 A CA 1.080 53.102 52.037 -0.025 0.000 0.638 371 A CB -0.132 18.847 19.000 -0.036 0.000 0.812 371 A HN 0.687 nan 8.150 nan 0.000 0.446 372 E N 0.242 120.440 120.200 -0.005 0.000 2.652 372 E HA -0.093 4.256 4.350 -0.000 0.000 0.255 372 E C 0.122 176.722 176.600 -0.000 0.000 0.952 372 E CA 0.770 57.168 56.400 -0.003 0.000 0.947 372 E CB -0.324 29.378 29.700 0.002 0.000 0.912 372 E HN 0.468 nan 8.360 nan 0.000 0.489 373 N N 2.037 120.736 118.700 -0.002 0.000 2.800 373 N HA -0.280 4.459 4.740 -0.000 0.000 0.250 373 N C -0.790 174.725 175.510 0.008 0.000 1.078 373 N CA 0.815 53.867 53.050 0.004 0.000 0.804 373 N CB -1.072 37.419 38.487 0.008 0.000 1.135 373 N HN 0.677 nan 8.380 nan 0.000 0.565 374 N N 1.156 119.858 118.700 0.003 0.000 2.441 374 N HA 0.121 4.861 4.740 -0.000 0.000 0.251 374 N C -0.737 174.779 175.510 0.011 0.000 1.242 374 N CA 0.700 53.754 53.050 0.007 0.000 0.898 374 N CB 0.577 39.063 38.487 -0.003 0.000 1.100 374 N HN 0.223 nan 8.380 nan 0.000 0.443 375 E N 1.097 121.306 120.200 0.015 0.000 2.292 375 E HA 0.280 4.629 4.350 -0.000 0.000 0.272 375 E C -1.065 175.519 176.600 -0.028 0.000 0.881 375 E CA -0.786 55.620 56.400 0.010 0.000 0.754 375 E CB 1.640 31.350 29.700 0.018 0.000 1.201 375 E HN 0.456 nan 8.360 nan 0.000 0.425 376 R N 2.397 122.876 120.500 -0.034 0.000 2.265 376 R HA 0.339 4.679 4.340 -0.000 0.000 0.319 376 R C -1.011 175.113 176.300 -0.293 0.000 1.006 376 R CA -0.329 55.677 56.100 -0.157 0.000 0.880 376 R CB 0.629 30.897 30.300 -0.054 0.000 1.077 376 R HN 0.429 nan 8.270 nan 0.000 0.454 377 N N 2.895 121.225 118.700 -0.618 0.000 2.392 377 N HA 0.264 5.004 4.740 -0.000 0.000 0.283 377 N C -1.486 173.618 175.510 -0.676 0.000 1.003 377 N CA -0.369 52.323 53.050 -0.596 0.000 0.892 377 N CB 1.190 39.192 38.487 -0.808 0.000 1.193 377 N HN 0.272 nan 8.380 nan 0.000 0.487 378 F N 1.487 121.328 119.950 -0.181 0.000 2.394 378 F HA 0.324 4.851 4.527 -0.000 0.000 0.340 378 F C 1.173 176.928 175.800 -0.076 0.000 1.105 378 F CA -0.618 57.315 58.000 -0.112 0.000 1.124 378 F CB 1.075 40.010 39.000 -0.107 0.000 1.145 378 F HN 0.397 nan 8.300 nan 0.000 0.505 379 L N 2.481 123.784 121.223 0.135 0.000 2.616 379 L HA 0.446 4.785 4.340 -0.000 0.000 0.229 379 L C 0.524 177.437 176.870 0.072 0.000 1.110 379 L CA 0.087 54.986 54.840 0.098 0.000 0.884 379 L CB -0.169 41.946 42.059 0.094 0.000 1.115 379 L HN 0.673 nan 8.230 nan 0.000 0.481 380 A N -0.853 122.017 122.820 0.083 0.000 2.588 380 A HA 0.768 5.088 4.320 -0.000 0.000 0.290 380 A C -0.208 177.348 177.584 -0.048 0.000 1.136 380 A CA -0.053 51.991 52.037 0.012 0.000 0.681 380 A CB 0.991 20.000 19.000 0.016 0.000 1.282 380 A HN 0.161 nan 8.150 nan 0.000 0.421 381 G N -1.101 107.647 108.800 -0.088 0.000 2.730 381 G HA2 0.080 4.040 3.960 -0.000 0.000 0.686 381 G HA3 0.080 4.040 3.960 -0.000 0.000 0.686 381 G C 0.150 174.956 174.900 -0.158 0.000 1.343 381 G CA 0.835 45.836 45.100 -0.165 0.000 0.826 381 G HN 1.988 nan 8.290 nan 0.000 0.582 382 H N 0.848 119.758 119.070 -0.267 0.000 2.261 382 H HA 0.142 4.697 4.556 -0.000 0.000 0.301 382 H C 1.724 176.905 175.328 -0.245 0.000 1.067 382 H CA 2.030 57.946 56.048 -0.220 0.000 1.297 382 H CB -0.018 29.628 29.762 -0.193 0.000 1.377 382 H HN 0.555 nan 8.280 nan 0.000 0.492 383 K N 0.873 121.044 120.400 -0.381 0.000 2.270 383 K HA 0.008 4.328 4.320 -0.000 0.000 0.276 383 K C -0.055 176.352 176.600 -0.322 0.000 1.023 383 K CA 0.484 56.542 56.287 -0.382 0.000 0.955 383 K CB 0.545 32.795 32.500 -0.417 0.000 0.975 383 K HN 0.394 nan 8.250 nan 0.000 0.471 384 E N 0.438 120.570 120.200 -0.113 0.000 2.722 384 E HA -0.298 4.052 4.350 -0.000 0.000 0.265 384 E C -0.660 175.991 176.600 0.085 0.000 1.081 384 E CA 0.285 56.715 56.400 0.050 0.000 0.781 384 E CB -0.844 29.004 29.700 0.246 0.000 1.372 384 E HN 0.426 nan 8.360 nan 0.000 0.423 385 N N 0.350 119.037 118.700 -0.021 0.000 2.422 385 N HA 0.102 4.842 4.740 -0.000 0.000 0.264 385 N C 1.093 176.613 175.510 0.016 0.000 1.063 385 N CA 0.490 53.548 53.050 0.014 0.000 0.959 385 N CB 1.450 39.903 38.487 -0.056 0.000 1.087 385 N HN 0.057 nan 8.380 nan 0.000 0.483 386 V N 3.367 123.309 119.914 0.046 0.000 2.453 386 V HA -0.109 4.011 4.120 -0.000 0.000 0.247 386 V C 2.136 178.270 176.094 0.066 0.000 1.048 386 V CA 1.128 63.459 62.300 0.052 0.000 1.049 386 V CB -0.710 31.155 31.823 0.070 0.000 0.672 386 V HN 0.632 nan 8.190 nan 0.000 0.457 387 I N 0.187 120.806 120.570 0.081 0.000 2.423 387 I HA -0.184 3.986 4.170 -0.000 0.000 0.254 387 I C 2.782 178.941 176.117 0.069 0.000 1.151 387 I CA 1.611 62.978 61.300 0.111 0.000 1.421 387 I CB -0.443 37.615 38.000 0.097 0.000 1.079 387 I HN 0.258 nan 8.210 nan 0.000 0.431 388 R N 0.114 120.624 120.500 0.017 0.000 2.313 388 R HA -0.042 4.297 4.340 -0.000 0.000 0.199 388 R C 1.569 177.869 176.300 -0.001 0.000 0.958 388 R CA 0.271 56.364 56.100 -0.012 0.000 1.047 388 R CB 0.062 30.320 30.300 -0.070 0.000 0.955 388 R HN 0.254 nan 8.270 nan 0.000 0.481 389 Q N 0.064 119.877 119.800 0.021 0.000 2.319 389 Q HA 0.226 4.566 4.340 -0.000 0.000 0.209 389 Q C -0.141 175.880 176.000 0.036 0.000 0.884 389 Q CA 0.146 55.960 55.803 0.020 0.000 0.938 389 Q CB 0.732 29.482 28.738 0.019 0.000 1.098 389 Q HN 0.199 nan 8.270 nan 0.000 0.517 390 I N 2.761 123.367 120.570 0.059 0.000 2.517 390 I HA 0.128 4.297 4.170 -0.000 0.000 0.285 390 I C -1.901 174.251 176.117 0.059 0.000 1.106 390 I CA -1.837 59.503 61.300 0.067 0.000 1.402 390 I CB 0.616 38.684 38.000 0.113 0.000 1.399 390 I HN 0.002 nan 8.210 nan 0.000 0.535 391 P HA 0.098 nan 4.420 nan 0.000 0.271 391 P C 0.577 177.904 177.300 0.044 0.000 1.233 391 P CA -0.336 62.784 63.100 0.033 0.000 0.789 391 P CB 0.651 32.364 31.700 0.022 0.000 0.951 392 R N 0.596 121.118 120.500 0.037 0.000 2.083 392 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 392 R C 2.052 178.377 176.300 0.040 0.000 1.137 392 R CA 1.501 57.626 56.100 0.042 0.000 0.951 392 R CB -0.342 29.977 30.300 0.030 0.000 0.851 392 R HN 0.459 nan 8.270 nan 0.000 0.434 393 Q N 0.104 119.920 119.800 0.026 0.000 2.124 393 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 393 Q C 2.098 178.108 176.000 0.017 0.000 0.977 393 Q CA 1.365 57.180 55.803 0.020 0.000 0.850 393 Q CB -0.202 28.543 28.738 0.011 0.000 0.901 393 Q HN 0.215 nan 8.270 nan 0.000 0.429 394 V N 0.109 120.033 119.914 0.015 0.000 2.261 394 V HA -0.231 3.888 4.120 -0.000 0.000 0.246 394 V C 2.308 178.401 176.094 -0.000 0.000 1.047 394 V CA 1.930 64.228 62.300 -0.003 0.000 1.015 394 V CB -0.776 31.044 31.823 -0.005 0.000 0.642 394 V HN 0.256 nan 8.190 nan 0.000 0.446 395 S N -0.565 115.172 115.700 0.061 0.000 2.400 395 S HA -0.263 4.207 4.470 -0.000 0.000 0.232 395 S C 1.909 176.609 174.600 0.165 0.000 1.025 395 S CA 1.622 59.923 58.200 0.168 0.000 0.993 395 S CB -0.484 62.872 63.200 0.260 0.000 0.808 395 S HN 0.701 nan 8.310 nan 0.000 0.478 396 D N 1.097 121.554 120.400 0.094 0.000 2.097 396 D HA -0.081 4.558 4.640 -0.000 0.000 0.195 396 D C 1.814 178.140 176.300 0.043 0.000 0.989 396 D CA 0.957 55.002 54.000 0.075 0.000 0.827 396 D CB -0.015 40.811 40.800 0.045 0.000 0.966 396 D HN 0.333 nan 8.370 nan 0.000 0.456 397 L N 0.178 121.404 121.223 0.004 0.000 2.240 397 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 397 L C 2.598 179.421 176.870 -0.078 0.000 1.106 397 L CA 0.723 55.546 54.840 -0.027 0.000 0.793 397 L CB -0.169 41.870 42.059 -0.034 0.000 0.927 397 L HN 0.009 nan 8.230 nan 0.000 0.446 398 T N -0.704 113.764 114.554 -0.143 0.000 2.809 398 T HA 0.021 4.371 4.350 -0.000 0.000 0.260 398 T C 0.420 174.865 174.700 -0.424 0.000 1.039 398 T CA 0.895 62.771 62.100 -0.373 0.000 1.141 398 T CB -0.048 68.434 68.868 -0.642 0.000 0.869 398 T HN -0.089 nan 8.240 nan 0.000 0.437 399 F N 0.228 120.175 119.950 -0.005 0.000 2.509 399 F HA 0.416 4.944 4.527 0.000 0.000 0.334 399 F C -1.520 174.277 175.800 -0.006 0.000 1.060 399 F CA -2.505 55.492 58.000 -0.006 0.000 0.997 399 F CB 0.192 39.190 39.000 -0.004 0.000 1.271 399 F HN -0.177 nan 8.300 nan 0.000 0.488 400 P HA 0.030 nan 4.420 nan 0.000 0.210 400 P C 0.586 177.940 177.300 0.089 0.000 1.191 400 P CA 0.905 64.069 63.100 0.107 0.000 0.917 400 P CB -0.364 31.384 31.700 0.080 0.000 0.778 401 G N 0.116 108.961 108.800 0.075 0.000 2.945 401 G HA2 0.161 4.121 3.960 -0.000 0.000 0.248 401 G HA3 0.161 4.121 3.960 -0.000 0.000 0.248 401 G C 0.343 175.278 174.900 0.058 0.000 1.250 401 G CA 0.311 45.438 45.100 0.045 0.000 0.886 401 G HN 0.421 nan 8.290 nan 0.000 0.609 402 S N -0.590 115.132 115.700 0.036 0.000 2.634 402 S HA 0.457 4.927 4.470 -0.000 0.000 0.261 402 S C 1.835 176.462 174.600 0.045 0.000 1.271 402 S CA 0.258 58.481 58.200 0.038 0.000 0.985 402 S CB 1.130 64.343 63.200 0.023 0.000 0.968 402 S HN 1.195 nan 8.310 nan 0.000 0.568 403 G N 1.033 109.861 108.800 0.047 0.000 2.476 403 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.218 403 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.218 403 G C 1.354 176.271 174.900 0.029 0.000 1.164 403 G CA 0.972 46.102 45.100 0.050 0.000 0.768 403 G HN 0.878 nan 8.290 nan 0.000 0.560 404 E N 1.067 121.278 120.200 0.018 0.000 2.077 404 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 404 E C 2.115 178.714 176.600 -0.002 0.000 0.989 404 E CA 1.175 57.579 56.400 0.008 0.000 0.800 404 E CB -0.524 29.180 29.700 0.006 0.000 0.746 404 E HN 0.607 nan 8.360 nan 0.000 0.452 405 E N 0.908 121.107 120.200 -0.002 0.000 2.051 405 E HA -0.127 4.222 4.350 -0.000 0.000 0.192 405 E C 2.314 178.891 176.600 -0.038 0.000 0.991 405 E CA 1.226 57.617 56.400 -0.015 0.000 0.799 405 E CB -0.164 29.530 29.700 -0.010 0.000 0.748 405 E HN 0.112 nan 8.360 nan 0.000 0.449 406 V N 1.659 121.547 119.914 -0.044 0.000 2.307 406 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 406 V C 2.309 178.350 176.094 -0.089 0.000 1.045 406 V CA 2.344 64.578 62.300 -0.110 0.000 1.024 406 V CB -0.176 31.570 31.823 -0.129 0.000 0.651 406 V HN 0.285 nan 8.190 nan 0.000 0.449 407 E N -0.892 119.285 120.200 -0.038 0.000 2.160 407 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 407 E C 2.072 178.656 176.600 -0.027 0.000 0.991 407 E CA 1.516 57.901 56.400 -0.025 0.000 0.810 407 E CB -0.041 29.658 29.700 -0.002 0.000 0.742 407 E HN 0.637 nan 8.360 nan 0.000 0.466 408 E N 0.657 120.840 120.200 -0.028 0.000 2.016 408 E HA -0.149 4.200 4.350 -0.000 0.000 0.190 408 E C 2.169 178.749 176.600 -0.035 0.000 0.985 408 E CA 0.565 56.951 56.400 -0.024 0.000 0.802 408 E CB -0.646 29.042 29.700 -0.021 0.000 0.762 408 E HN 0.268 nan 8.360 nan 0.000 0.448 409 L N 1.296 122.487 121.223 -0.052 0.000 2.064 409 L HA -0.198 4.142 4.340 -0.000 0.000 0.216 409 L C 2.097 178.929 176.870 -0.063 0.000 1.077 409 L CA 1.661 56.463 54.840 -0.064 0.000 0.766 409 L CB -0.762 41.241 42.059 -0.093 0.000 0.890 409 L HN 0.111 nan 8.230 nan 0.000 0.435 410 L N -0.607 120.573 121.223 -0.072 0.000 2.549 410 L HA -0.090 4.250 4.340 -0.000 0.000 0.229 410 L C 2.123 178.981 176.870 -0.019 0.000 1.158 410 L CA 0.493 55.297 54.840 -0.061 0.000 0.842 410 L CB -0.526 41.490 42.059 -0.072 0.000 0.952 410 L HN 0.394 nan 8.230 nan 0.000 0.452 411 E N -0.497 119.698 120.200 -0.008 0.000 2.364 411 E HA -0.020 4.330 4.350 -0.000 0.000 0.196 411 E C 1.442 178.042 176.600 -0.002 0.000 0.990 411 E CA 0.132 56.546 56.400 0.024 0.000 0.886 411 E CB 0.042 29.752 29.700 0.017 0.000 0.866 411 E HN 0.602 nan 8.360 nan 0.000 0.493 412 N N 1.293 119.981 118.700 -0.020 0.000 2.060 412 N HA -0.208 4.532 4.740 -0.000 0.000 0.195 412 N C 1.047 176.537 175.510 -0.033 0.000 1.028 412 N CA 0.778 53.810 53.050 -0.029 0.000 0.861 412 N CB -0.077 38.390 38.487 -0.032 0.000 1.029 412 N HN -0.043 nan 8.380 nan 0.000 0.428 413 Q N 1.703 121.484 119.800 -0.032 0.000 2.300 413 Q HA 0.040 4.380 4.340 -0.000 0.000 0.262 413 Q C -0.079 175.895 176.000 -0.044 0.000 1.109 413 Q CA 0.460 56.239 55.803 -0.041 0.000 0.905 413 Q CB 0.968 29.678 28.738 -0.047 0.000 1.280 413 Q HN 0.031 nan 8.270 nan 0.000 0.426 414 K N 2.138 122.496 120.400 -0.069 0.000 2.186 414 K HA 0.030 4.350 4.320 -0.000 0.000 0.202 414 K C 0.193 176.722 176.600 -0.119 0.000 1.052 414 K CA 0.510 56.724 56.287 -0.121 0.000 0.965 414 K CB 0.199 32.633 32.500 -0.110 0.000 0.746 414 K HN 0.497 nan 8.250 nan 0.000 0.457 415 E N 0.453 120.604 120.200 -0.082 0.000 2.349 415 E HA 0.207 4.556 4.350 -0.000 0.000 0.262 415 E C -0.892 175.597 176.600 -0.185 0.000 1.088 415 E CA -0.214 56.134 56.400 -0.088 0.000 0.899 415 E CB 0.938 30.626 29.700 -0.020 0.000 1.044 415 E HN 0.024 nan 8.360 nan 0.000 0.420 416 S N 2.375 117.880 115.700 -0.324 0.000 2.536 416 S HA 0.499 4.968 4.470 -0.000 0.000 0.298 416 S C -0.714 173.388 174.600 -0.829 0.000 1.083 416 S CA -0.443 57.315 58.200 -0.736 0.000 0.995 416 S CB 0.904 63.414 63.200 -1.150 0.000 1.058 416 S HN 0.651 nan 8.310 nan 0.000 0.488 417 Y N -0.986 118.897 120.300 -0.694 0.000 2.750 417 Y HA -0.297 4.253 4.550 0.000 0.000 0.477 417 Y C -0.027 175.482 175.900 -0.652 0.000 1.138 417 Y CA 1.070 58.605 58.100 -0.942 0.000 2.829 417 Y CB -1.554 36.244 38.460 -1.104 0.000 1.073 417 Y HN 0.643 nan 8.280 nan 0.000 0.590 418 F N 0.999 120.994 119.950 0.076 0.000 2.426 418 F HA 0.598 5.124 4.527 -0.001 0.000 0.348 418 F C 0.466 176.253 175.800 -0.021 0.000 1.124 418 F CA -0.823 57.214 58.000 0.062 0.000 1.008 418 F CB 1.621 40.664 39.000 0.071 0.000 1.139 418 F HN 0.116 nan 8.300 nan 0.000 0.452 419 V N -1.225 118.697 119.914 0.014 0.000 3.145 419 V HA 0.589 4.708 4.120 -0.000 0.000 0.311 419 V C -0.790 174.940 176.094 -0.607 0.000 1.238 419 V CA -0.963 61.161 62.300 -0.294 0.000 1.066 419 V CB 1.900 33.623 31.823 -0.167 0.000 1.144 419 V HN 0.577 nan 8.190 nan 0.000 0.465 420 D N 0.620 120.596 120.400 -0.707 0.000 2.317 420 D HA 0.341 4.980 4.640 -0.000 0.000 0.252 420 D C 0.866 177.045 176.300 -0.202 0.000 1.174 420 D CA 0.600 54.269 54.000 -0.552 0.000 0.866 420 D CB 1.675 42.256 40.800 -0.365 0.000 1.127 420 D HN 0.970 nan 8.370 nan 0.000 0.467 421 G N 3.231 111.970 108.800 -0.102 0.000 3.181 421 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.219 421 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.219 421 G C 0.848 175.745 174.900 -0.005 0.000 1.182 421 G CA -0.058 45.028 45.100 -0.023 0.000 0.791 421 G HN 0.346 nan 8.290 nan 0.000 0.537 422 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 422 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 422 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 422 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 422 Q HN 0.000 nan 8.270 nan 0.000 0.481