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 2r9a_1_A DATA FIRST_RESID 2 DATA SEQUENCE EELEQGLLXQ PWAWLQLAEN SLLAKVFITK QGYALLVSDL QQVWHEQVDT DATA SEQUENCE SVVSQRAKEL NKRLTAPPAA FLCHLDNLLR PLLXXXXXXX XATFSCDCVA DATA SEQUENCE DALILRVRSE LSGLPFYWNF HCXLASPSLV SQHLIRPLXG XSLALQCQVR DATA SEQUENCE ELATLLHXKD LEIQDYQESG ATLIRDRLKT EPFEENSFLE QFXIEKLPEA DATA SEQUENCE CSIGDGKPFV XNLQDLYXAV TTQHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.645 176.600 0.075 0.000 1.382 2 E CA 0.000 56.444 56.400 0.073 0.000 0.976 2 E CB 0.000 29.732 29.700 0.054 0.000 0.812 3 E N 1.398 121.654 120.200 0.094 0.000 2.110 3 E HA -0.141 4.209 4.350 -0.001 0.000 0.193 3 E C 1.866 178.562 176.600 0.160 0.000 0.988 3 E CA 1.190 57.655 56.400 0.108 0.000 0.804 3 E CB 0.007 29.790 29.700 0.137 0.000 0.745 3 E HN 0.161 nan 8.360 nan 0.000 0.458 4 L N 0.615 121.987 121.223 0.248 0.000 1.990 4 L HA -0.235 4.105 4.340 -0.001 0.000 0.213 4 L C 2.702 179.710 176.870 0.230 0.000 1.072 4 L CA 1.601 56.672 54.840 0.385 0.000 0.755 4 L CB -0.622 41.631 42.059 0.324 0.000 0.889 4 L HN 0.130 nan 8.230 nan 0.000 0.432 5 E N 0.285 120.579 120.200 0.156 0.000 2.077 5 E HA -0.263 4.087 4.350 -0.001 0.000 0.193 5 E C 2.154 178.756 176.600 0.004 0.000 0.989 5 E CA 1.396 57.868 56.400 0.121 0.000 0.800 5 E CB -0.064 29.698 29.700 0.103 0.000 0.746 5 E HN 0.283 nan 8.360 nan 0.000 0.452 6 Q N -0.707 119.057 119.800 -0.060 0.000 2.119 6 Q HA 0.055 4.395 4.340 -0.001 0.000 0.201 6 Q C 1.991 177.810 176.000 -0.302 0.000 0.972 6 Q CA 1.711 57.422 55.803 -0.154 0.000 0.847 6 Q CB -0.696 27.980 28.738 -0.103 0.000 0.903 6 Q HN 0.383 nan 8.270 nan 0.000 0.433 7 G N -0.141 108.327 108.800 -0.552 0.000 2.471 7 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.219 7 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.219 7 G C 1.239 175.756 174.900 -0.639 0.000 1.125 7 G CA 0.620 44.983 45.100 -1.228 0.000 0.775 7 G HN 0.363 nan 8.290 nan 0.000 0.548 8 L N 0.188 121.281 121.223 -0.217 0.000 2.072 8 L HA 0.337 4.677 4.340 -0.001 0.000 0.205 8 L C 1.676 178.635 176.870 0.148 0.000 1.079 8 L CA 0.566 55.427 54.840 0.035 0.000 0.752 8 L CB -0.393 41.761 42.059 0.158 0.000 0.906 8 L HN 0.099 nan 8.230 nan 0.000 0.436 12 P HA 0.378 nan 4.420 nan 0.000 0.280 12 P C -0.704 176.427 177.300 -0.282 0.000 1.272 12 P CA -0.447 62.593 63.100 -0.100 0.000 0.819 12 P CB 0.792 32.485 31.700 -0.012 0.000 1.122 13 W N 0.225 121.348 121.300 -0.295 0.000 2.272 13 W HA 0.509 5.169 4.660 -0.000 0.000 0.318 13 W C 0.509 176.978 176.519 -0.083 0.000 1.255 13 W CA 0.119 57.377 57.345 -0.145 0.000 1.200 13 W CB 0.778 30.205 29.460 -0.055 0.000 1.170 13 W HN 0.396 nan 8.180 nan 0.000 0.549 14 A N 2.975 125.943 122.820 0.248 0.000 2.347 14 A HA 0.733 5.053 4.320 -0.001 0.000 0.301 14 A C -2.147 175.599 177.584 0.269 0.000 1.163 14 A CA -0.690 51.458 52.037 0.185 0.000 0.860 14 A CB 0.828 19.875 19.000 0.078 0.000 1.367 14 A HN 0.698 nan 8.150 nan 0.000 0.461 15 W N 0.272 121.593 121.300 0.036 0.000 2.573 15 W HA 0.632 5.291 4.660 -0.001 0.000 0.326 15 W C -1.625 174.872 176.519 -0.036 0.000 1.049 15 W CA -0.556 56.800 57.345 0.018 0.000 1.220 15 W CB 1.601 31.068 29.460 0.013 0.000 1.373 15 W HN 0.556 nan 8.180 nan 0.000 0.507 16 L N 5.226 125.911 121.223 -0.896 0.000 2.409 16 L HA 0.522 4.862 4.340 -0.001 0.000 0.262 16 L C -0.914 175.181 176.870 -1.292 0.000 0.992 16 L CA -0.879 53.431 54.840 -0.883 0.000 0.817 16 L CB 2.134 43.846 42.059 -0.577 0.000 1.350 16 L HN 0.638 nan 8.230 nan 0.000 0.411 17 Q N 4.776 123.999 119.800 -0.963 0.000 2.372 17 Q HA 0.885 5.224 4.340 -0.001 0.000 0.273 17 Q C -1.763 174.031 176.000 -0.343 0.000 1.078 17 Q CA -1.005 54.379 55.803 -0.698 0.000 0.806 17 Q CB 2.854 31.268 28.738 -0.540 0.000 1.332 17 Q HN 0.499 nan 8.270 nan 0.000 0.435 18 L N -1.356 119.753 121.223 -0.191 0.000 2.641 18 L HA 0.712 5.052 4.340 -0.001 0.000 0.261 18 L C -0.302 176.557 176.870 -0.019 0.000 0.926 18 L CA -0.301 54.506 54.840 -0.055 0.000 0.917 18 L CB 0.790 42.850 42.059 0.002 0.000 1.361 18 L HN 1.073 nan 8.230 nan 0.000 0.417 19 A N 2.013 124.842 122.820 0.016 0.000 2.511 19 A HA -0.163 4.157 4.320 -0.001 0.000 0.297 19 A C 1.287 178.878 177.584 0.012 0.000 1.476 19 A CA 2.049 54.096 52.037 0.017 0.000 0.757 19 A CB -1.394 17.614 19.000 0.014 0.000 1.072 19 A HN 1.628 nan 8.150 nan 0.000 0.413 20 E N -1.649 118.563 120.200 0.020 0.000 4.562 20 E HA -0.224 4.126 4.350 -0.001 0.000 0.293 20 E C -0.051 176.566 176.600 0.028 0.000 0.724 20 E CA 2.070 58.491 56.400 0.034 0.000 1.636 20 E CB -1.701 28.019 29.700 0.032 0.000 1.797 20 E HN 0.941 nan 8.360 nan 0.000 0.420 21 N N 0.635 119.331 118.700 -0.005 0.000 2.525 21 N HA 0.385 5.125 4.740 -0.001 0.000 0.271 21 N C -0.392 175.074 175.510 -0.073 0.000 1.194 21 N CA 0.647 53.683 53.050 -0.022 0.000 0.964 21 N CB 1.290 39.751 38.487 -0.044 0.000 1.126 21 N HN 0.365 nan 8.380 nan 0.000 0.452 22 S N 0.478 116.142 115.700 -0.060 0.000 2.638 22 S HA 0.818 5.288 4.470 -0.001 0.000 0.302 22 S C -0.533 173.968 174.600 -0.165 0.000 1.096 22 S CA -0.897 57.182 58.200 -0.201 0.000 0.953 22 S CB 1.650 64.874 63.200 0.039 0.000 1.107 22 S HN 0.379 nan 8.310 nan 0.000 0.503 23 L N 0.874 121.923 121.223 -0.290 0.000 2.472 23 L HA 0.475 4.815 4.340 -0.001 0.000 0.260 23 L C -1.122 175.687 176.870 -0.100 0.000 0.963 23 L CA -0.823 53.939 54.840 -0.131 0.000 0.829 23 L CB 1.947 43.935 42.059 -0.118 0.000 1.348 23 L HN 0.586 nan 8.230 nan 0.000 0.408 24 L N 2.388 123.638 121.223 0.045 0.000 2.371 24 L HA 0.769 5.109 4.340 -0.001 0.000 0.272 24 L C 0.109 177.210 176.870 0.385 0.000 1.124 24 L CA -0.167 54.775 54.840 0.170 0.000 0.816 24 L CB 1.389 43.433 42.059 -0.025 0.000 1.129 24 L HN 0.776 nan 8.230 nan 0.000 0.448 25 A N 3.759 126.888 122.820 0.515 0.000 2.605 25 A HA 0.682 5.001 4.320 -0.001 0.000 0.294 25 A C -1.452 176.125 177.584 -0.011 0.000 1.062 25 A CA -0.794 51.418 52.037 0.292 0.000 0.682 25 A CB 1.982 20.997 19.000 0.025 0.000 1.278 25 A HN 0.712 nan 8.150 nan 0.000 0.410 26 K N 0.143 120.367 120.400 -0.293 0.000 2.502 26 K HA 0.851 5.171 4.320 -0.001 0.000 0.257 26 K C -1.909 174.560 176.600 -0.217 0.000 0.938 26 K CA -0.824 55.261 56.287 -0.336 0.000 0.819 26 K CB 2.483 34.627 32.500 -0.593 0.000 1.333 26 K HN 0.914 nan 8.250 nan 0.000 0.434 27 V N 3.325 123.166 119.914 -0.122 0.000 2.808 27 V HA 0.591 4.711 4.120 -0.001 0.000 0.308 27 V C -2.039 174.114 176.094 0.097 0.000 1.099 27 V CA -0.755 61.517 62.300 -0.047 0.000 0.920 27 V CB 1.801 33.536 31.823 -0.146 0.000 1.014 27 V HN 0.781 nan 8.190 nan 0.000 0.425 28 F N 7.613 127.566 119.950 0.005 0.000 2.445 28 F HA 0.679 5.206 4.527 -0.000 0.000 0.348 28 F C -0.537 175.327 175.800 0.108 0.000 1.125 28 F CA -0.908 57.118 58.000 0.044 0.000 0.983 28 F CB 1.039 40.069 39.000 0.050 0.000 1.198 28 F HN 0.301 nan 8.300 nan 0.000 0.436 29 I N 5.271 125.631 120.570 -0.349 0.000 2.377 29 I HA 0.445 4.615 4.170 -0.001 0.000 0.293 29 I C 0.236 176.100 176.117 -0.422 0.000 0.987 29 I CA -0.298 60.868 61.300 -0.223 0.000 1.185 29 I CB 1.151 39.091 38.000 -0.100 0.000 1.341 29 I HN 0.612 nan 8.210 nan 0.000 0.455 30 T N 1.704 116.118 114.554 -0.234 0.000 2.724 30 T HA 0.409 4.759 4.350 -0.001 0.000 0.274 30 T C 0.786 175.440 174.700 -0.077 0.000 0.984 30 T CA -0.762 61.229 62.100 -0.181 0.000 1.024 30 T CB 1.881 70.672 68.868 -0.128 0.000 1.320 30 T HN 0.701 nan 8.240 nan 0.000 0.555 31 K N -0.298 120.069 120.400 -0.055 0.000 2.432 31 K HA 0.046 4.366 4.320 -0.001 0.000 0.196 31 K C 1.598 178.188 176.600 -0.016 0.000 1.038 31 K CA 0.697 56.962 56.287 -0.037 0.000 0.986 31 K CB -0.087 32.392 32.500 -0.036 0.000 0.782 31 K HN 0.287 nan 8.250 nan 0.000 0.485 32 Q N 0.639 120.437 119.800 -0.003 0.000 2.354 32 Q HA 0.208 4.548 4.340 -0.001 0.000 0.203 32 Q C 0.554 176.558 176.000 0.008 0.000 0.933 32 Q CA 0.967 56.778 55.803 0.013 0.000 0.901 32 Q CB 1.084 29.843 28.738 0.035 0.000 1.007 32 Q HN 0.583 nan 8.270 nan 0.000 0.495 33 G N -1.161 107.640 108.800 0.002 0.000 2.302 33 G HA2 0.166 4.125 3.960 -0.001 0.000 0.264 33 G HA3 0.166 4.125 3.960 -0.001 0.000 0.264 33 G C -1.887 173.047 174.900 0.056 0.000 1.335 33 G CA -0.476 44.605 45.100 -0.032 0.000 0.982 33 G HN 0.143 nan 8.290 nan 0.000 0.473 34 Y N -1.904 118.450 120.300 0.090 0.000 2.615 34 Y HA 0.916 5.465 4.550 -0.001 0.000 0.341 34 Y C -0.142 175.852 175.900 0.157 0.000 1.089 34 Y CA -1.581 56.585 58.100 0.110 0.000 1.049 34 Y CB 1.272 39.806 38.460 0.122 0.000 1.296 34 Y HN 1.678 nan 8.280 nan 0.000 0.470 35 A N 2.269 125.375 122.820 0.477 0.000 2.342 35 A HA 0.789 5.109 4.320 -0.001 0.000 0.323 35 A C -1.928 175.845 177.584 0.315 0.000 1.125 35 A CA -0.706 51.566 52.037 0.391 0.000 0.785 35 A CB 1.281 20.491 19.000 0.351 0.000 1.221 35 A HN 0.920 nan 8.150 nan 0.000 0.463 36 L N 1.986 123.337 121.223 0.212 0.000 2.370 36 L HA 0.892 5.232 4.340 -0.001 0.000 0.266 36 L C -1.576 175.338 176.870 0.072 0.000 1.002 36 L CA -0.634 54.244 54.840 0.065 0.000 0.818 36 L CB 1.989 44.057 42.059 0.016 0.000 1.325 36 L HN 0.683 nan 8.230 nan 0.000 0.418 37 L N 4.282 125.517 121.223 0.020 0.000 2.464 37 L HA 0.821 5.161 4.340 -0.001 0.000 0.266 37 L C -1.584 175.410 176.870 0.207 0.000 0.965 37 L CA -0.320 54.593 54.840 0.122 0.000 0.833 37 L CB 2.262 44.299 42.059 -0.038 0.000 1.296 37 L HN 0.426 nan 8.230 nan 0.000 0.405 38 V N 2.863 122.996 119.914 0.365 0.000 2.760 38 V HA 0.797 4.916 4.120 -0.001 0.000 0.309 38 V C -0.944 175.431 176.094 0.468 0.000 1.077 38 V CA -0.362 62.173 62.300 0.392 0.000 0.910 38 V CB 2.373 34.343 31.823 0.246 0.000 1.008 38 V HN 0.779 nan 8.190 nan 0.000 0.424 39 S N 2.186 118.086 115.700 0.334 0.000 2.547 39 S HA 0.418 4.888 4.470 -0.001 0.000 0.281 39 S C -0.163 174.534 174.600 0.161 0.000 1.118 39 S CA -0.460 57.856 58.200 0.194 0.000 0.947 39 S CB 1.719 64.857 63.200 -0.104 0.000 1.053 39 S HN 0.936 nan 8.310 nan 0.000 0.482 40 D N 4.160 124.721 120.400 0.267 0.000 2.336 40 D HA 0.125 4.764 4.640 -0.001 0.000 0.228 40 D C 1.124 177.457 176.300 0.055 0.000 1.120 40 D CA -0.088 54.013 54.000 0.168 0.000 0.839 40 D CB -0.697 40.252 40.800 0.249 0.000 0.932 40 D HN 0.686 nan 8.370 nan 0.000 0.509 41 L N -1.696 119.507 121.223 -0.033 0.000 4.759 41 L HA -0.284 4.056 4.340 -0.001 0.000 0.419 41 L C 1.058 177.884 176.870 -0.073 0.000 1.093 41 L CA 0.823 55.607 54.840 -0.094 0.000 1.037 41 L CB -1.489 40.522 42.059 -0.081 0.000 2.095 41 L HN 0.193 nan 8.230 nan 0.000 0.739 42 Q N -1.349 118.417 119.800 -0.057 0.000 2.506 42 Q HA 0.298 4.638 4.340 -0.001 0.000 0.239 42 Q C 0.512 176.425 176.000 -0.146 0.000 0.782 42 Q CA 0.470 56.236 55.803 -0.061 0.000 0.972 42 Q CB 0.987 29.728 28.738 0.006 0.000 1.304 42 Q HN 0.593 nan 8.270 nan 0.000 0.534 43 Q N 0.208 119.850 119.800 -0.264 0.000 2.552 43 Q HA 0.673 5.013 4.340 -0.001 0.000 0.289 43 Q C -1.135 174.467 176.000 -0.664 0.000 1.097 43 Q CA -0.710 54.725 55.803 -0.614 0.000 0.812 43 Q CB 3.181 31.240 28.738 -1.132 0.000 1.460 43 Q HN -0.131 nan 8.270 nan 0.000 0.452 44 V N 0.698 120.190 119.914 -0.703 0.000 2.638 44 V HA 0.464 4.584 4.120 -0.001 0.000 0.306 44 V C -1.239 174.648 176.094 -0.345 0.000 1.052 44 V CA -0.748 61.360 62.300 -0.320 0.000 0.885 44 V CB 1.624 33.402 31.823 -0.076 0.000 0.999 44 V HN 0.612 nan 8.190 nan 0.000 0.424 45 W N 3.379 124.764 121.300 0.142 0.000 2.689 45 W HA 0.566 5.226 4.660 -0.000 0.000 0.340 45 W C -0.428 176.221 176.519 0.218 0.000 1.060 45 W CA -0.473 56.964 57.345 0.154 0.000 1.218 45 W CB 1.787 31.311 29.460 0.108 0.000 1.410 45 W HN 0.621 nan 8.180 nan 0.000 0.528 46 H N 1.401 120.672 119.070 0.335 0.000 2.768 46 H HA 0.389 4.945 4.556 -0.001 0.000 0.371 46 H C -1.501 173.990 175.328 0.271 0.000 1.151 46 H CA -0.277 55.923 56.048 0.254 0.000 1.165 46 H CB 2.962 32.840 29.762 0.193 0.000 1.722 46 H HN 0.575 nan 8.280 nan 0.000 0.543 47 E N 3.305 123.178 120.200 -0.546 0.000 2.343 47 E HA 0.224 4.574 4.350 -0.001 0.000 0.278 47 E C -1.802 174.565 176.600 -0.387 0.000 0.910 47 E CA -0.697 55.512 56.400 -0.319 0.000 0.757 47 E CB 2.389 32.193 29.700 0.172 0.000 1.218 47 E HN 0.714 nan 8.360 nan 0.000 0.435 48 Q N 1.907 121.630 119.800 -0.128 0.000 2.337 48 Q HA 0.679 5.019 4.340 -0.001 0.000 0.270 48 Q C -1.553 174.441 176.000 -0.011 0.000 1.043 48 Q CA -0.948 54.883 55.803 0.046 0.000 0.794 48 Q CB 2.410 31.259 28.738 0.185 0.000 1.281 48 Q HN 0.242 nan 8.270 nan 0.000 0.446 49 V N 2.505 122.320 119.914 -0.164 0.000 2.789 49 V HA 0.374 4.494 4.120 -0.001 0.000 0.311 49 V C -0.916 175.078 176.094 -0.166 0.000 1.073 49 V CA -0.555 61.605 62.300 -0.235 0.000 0.921 49 V CB 2.080 33.560 31.823 -0.571 0.000 1.009 49 V HN 1.054 nan 8.190 nan 0.000 0.426 50 D N 1.545 121.902 120.400 -0.071 0.000 2.494 50 D HA 0.323 4.963 4.640 -0.001 0.000 0.259 50 D C 0.937 177.231 176.300 -0.011 0.000 1.109 50 D CA -0.355 53.628 54.000 -0.028 0.000 1.040 50 D CB 0.912 41.715 40.800 0.005 0.000 1.175 50 D HN 0.318 nan 8.370 nan 0.000 0.584 51 T N -0.785 113.775 114.554 0.010 0.000 2.759 51 T HA -0.192 4.157 4.350 -0.001 0.000 0.269 51 T C 1.767 176.498 174.700 0.051 0.000 1.042 51 T CA 1.904 64.022 62.100 0.030 0.000 1.140 51 T CB -0.379 68.504 68.868 0.026 0.000 0.864 51 T HN 0.517 nan 8.240 nan 0.000 0.455 52 S N 0.636 116.359 115.700 0.039 0.000 2.356 52 S HA -0.109 4.361 4.470 -0.001 0.000 0.223 52 S C 2.160 176.789 174.600 0.048 0.000 1.032 52 S CA 1.295 59.519 58.200 0.040 0.000 1.005 52 S CB -0.532 62.684 63.200 0.026 0.000 0.867 52 S HN 0.303 nan 8.310 nan 0.000 0.449 53 V N 1.568 121.506 119.914 0.040 0.000 2.358 53 V HA -0.094 4.026 4.120 -0.001 0.000 0.246 53 V C 2.580 178.747 176.094 0.121 0.000 1.047 53 V CA 1.622 63.948 62.300 0.043 0.000 1.035 53 V CB -0.715 31.119 31.823 0.018 0.000 0.658 53 V HN 0.442 nan 8.190 nan 0.000 0.452 54 V N 0.062 120.072 119.914 0.160 0.000 2.255 54 V HA -0.278 3.842 4.120 -0.001 0.000 0.247 54 V C 2.589 178.836 176.094 0.254 0.000 1.051 54 V CA 2.460 64.929 62.300 0.282 0.000 1.018 54 V CB -0.894 31.027 31.823 0.163 0.000 0.641 54 V HN 0.571 nan 8.190 nan 0.000 0.445 55 S N -0.618 115.202 115.700 0.199 0.000 2.368 55 S HA -0.388 4.082 4.470 -0.001 0.000 0.226 55 S C 2.021 176.689 174.600 0.114 0.000 1.044 55 S CA 2.302 60.619 58.200 0.194 0.000 1.062 55 S CB -0.435 62.853 63.200 0.147 0.000 0.931 55 S HN 0.648 nan 8.310 nan 0.000 0.440 56 Q N 0.951 120.794 119.800 0.071 0.000 2.084 56 Q HA -0.037 4.302 4.340 -0.001 0.000 0.202 56 Q C 2.253 178.239 176.000 -0.023 0.000 0.978 56 Q CA 1.455 57.268 55.803 0.016 0.000 0.844 56 Q CB -0.088 28.647 28.738 -0.004 0.000 0.898 56 Q HN 0.442 nan 8.270 nan 0.000 0.426 57 R N -0.973 119.511 120.500 -0.027 0.000 2.093 57 R HA 0.023 4.363 4.340 -0.001 0.000 0.224 57 R C 2.023 178.254 176.300 -0.115 0.000 1.101 57 R CA 0.978 56.986 56.100 -0.152 0.000 0.979 57 R CB -0.245 29.844 30.300 -0.351 0.000 0.877 57 R HN 0.314 nan 8.270 nan 0.000 0.441 58 A N 1.585 124.422 122.820 0.030 0.000 1.933 58 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 58 A C 1.857 179.345 177.584 -0.159 0.000 1.175 58 A CA 1.218 53.163 52.037 -0.154 0.000 0.628 58 A CB -0.222 18.259 19.000 -0.865 0.000 0.814 58 A HN 0.171 nan 8.150 nan 0.000 0.444 59 K N -0.277 120.080 120.400 -0.071 0.000 2.001 59 K HA -0.139 4.181 4.320 -0.001 0.000 0.208 59 K C 1.966 178.542 176.600 -0.040 0.000 1.048 59 K CA 1.414 57.692 56.287 -0.015 0.000 0.932 59 K CB -0.546 31.968 32.500 0.024 0.000 0.715 59 K HN 0.740 nan 8.250 nan 0.000 0.437 60 E N 1.029 121.189 120.200 -0.068 0.000 2.118 60 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 60 E C 2.088 178.620 176.600 -0.114 0.000 0.992 60 E CA 0.818 57.164 56.400 -0.090 0.000 0.804 60 E CB 0.097 29.728 29.700 -0.115 0.000 0.741 60 E HN 0.174 nan 8.360 nan 0.000 0.458 61 L N 0.537 121.677 121.223 -0.138 0.000 2.023 61 L HA -0.059 4.280 4.340 -0.001 0.000 0.205 61 L C 0.842 177.659 176.870 -0.089 0.000 1.073 61 L CA 0.681 55.426 54.840 -0.158 0.000 0.745 61 L CB -0.326 41.610 42.059 -0.205 0.000 0.900 61 L HN 0.059 nan 8.230 nan 0.000 0.435 62 N N 1.759 120.440 118.700 -0.031 0.000 2.500 62 N HA 0.071 4.810 4.740 -0.001 0.000 0.236 62 N C -0.138 175.397 175.510 0.041 0.000 1.022 62 N CA -0.128 52.954 53.050 0.055 0.000 0.935 62 N CB 1.135 39.701 38.487 0.130 0.000 1.147 62 N HN 0.047 nan 8.380 nan 0.000 0.512 63 K N 1.761 122.175 120.400 0.023 0.000 2.790 63 K HA 0.113 4.433 4.320 -0.001 0.000 0.229 63 K C 0.583 177.206 176.600 0.039 0.000 1.040 63 K CA 0.125 56.422 56.287 0.017 0.000 1.211 63 K CB 0.120 32.615 32.500 -0.009 0.000 1.002 63 K HN 0.483 nan 8.250 nan 0.000 0.479 64 R N -0.626 119.915 120.500 0.067 0.000 2.395 64 R HA 0.234 4.574 4.340 -0.001 0.000 0.280 64 R C -0.354 176.005 176.300 0.099 0.000 0.742 64 R CA -0.079 56.064 56.100 0.072 0.000 0.969 64 R CB 0.570 30.907 30.300 0.062 0.000 1.679 64 R HN -0.007 nan 8.270 nan 0.000 0.480 65 L N 0.600 121.908 121.223 0.141 0.000 2.334 65 L HA 0.617 4.957 4.340 -0.001 0.000 0.272 65 L C -0.226 176.773 176.870 0.215 0.000 1.020 65 L CA -0.586 54.373 54.840 0.198 0.000 0.812 65 L CB 2.179 44.431 42.059 0.322 0.000 1.264 65 L HN -0.117 nan 8.230 nan 0.000 0.439 66 T N 1.707 116.366 114.554 0.176 0.000 3.050 66 T HA 0.720 5.070 4.350 -0.001 0.000 0.310 66 T C -0.775 173.943 174.700 0.030 0.000 0.978 66 T CA -0.517 61.661 62.100 0.130 0.000 1.013 66 T CB 1.670 70.578 68.868 0.066 0.000 1.000 66 T HN 0.761 nan 8.240 nan 0.000 0.447 67 A N 4.509 127.307 122.820 -0.036 0.000 2.608 67 A HA 0.906 5.226 4.320 -0.001 0.000 0.292 67 A C -3.137 174.239 177.584 -0.347 0.000 1.066 67 A CA -1.491 50.340 52.037 -0.343 0.000 0.676 67 A CB 0.755 19.317 19.000 -0.730 0.000 1.277 67 A HN 0.532 nan 8.150 nan 0.000 0.413 68 P HA 0.315 nan 4.420 nan 0.000 0.273 68 P C -1.901 175.243 177.300 -0.260 0.000 1.250 68 P CA -1.138 61.854 63.100 -0.181 0.000 0.793 68 P CB 0.248 31.866 31.700 -0.137 0.000 1.011 69 P HA -0.226 nan 4.420 nan 0.000 0.216 69 P C 1.178 178.457 177.300 -0.035 0.000 1.150 69 P CA 1.800 64.976 63.100 0.126 0.000 0.837 69 P CB -0.483 31.290 31.700 0.123 0.000 0.786 70 A N 0.911 123.674 122.820 -0.096 0.000 1.903 70 A HA -0.243 4.076 4.320 -0.001 0.000 0.219 70 A C 2.508 179.981 177.584 -0.185 0.000 1.191 70 A CA 2.926 54.894 52.037 -0.116 0.000 0.638 70 A CB -1.681 17.257 19.000 -0.104 0.000 0.823 70 A HN 0.257 nan 8.150 nan 0.000 0.451 71 A N -1.413 121.210 122.820 -0.328 0.000 1.933 71 A HA 0.010 4.330 4.320 -0.001 0.000 0.218 71 A C 1.896 179.264 177.584 -0.359 0.000 1.175 71 A CA 1.676 53.481 52.037 -0.387 0.000 0.628 71 A CB -0.726 17.941 19.000 -0.556 0.000 0.814 71 A HN 0.482 nan 8.150 nan 0.000 0.444 72 F N -0.401 119.415 119.950 -0.225 0.000 2.234 72 F HA 0.009 4.535 4.527 -0.001 0.000 0.299 72 F C 1.986 177.594 175.800 -0.320 0.000 1.087 72 F CA 0.733 58.519 58.000 -0.356 0.000 1.340 72 F CB -0.658 38.206 39.000 -0.227 0.000 1.031 72 F HN 0.092 nan 8.300 nan 0.000 0.500 73 L N -1.303 119.890 121.223 -0.050 0.000 2.127 73 L HA -0.157 4.183 4.340 -0.001 0.000 0.203 73 L C 2.668 179.498 176.870 -0.066 0.000 1.080 73 L CA 0.912 55.719 54.840 -0.055 0.000 0.768 73 L CB -0.629 41.418 42.059 -0.021 0.000 0.924 73 L HN 0.356 nan 8.230 nan 0.000 0.444 74 C N -0.684 118.567 119.300 -0.083 0.000 2.429 74 C HA -0.251 4.208 4.460 -0.001 0.000 0.277 74 C C 2.919 177.859 174.990 -0.083 0.000 1.262 74 C CA 1.120 60.087 59.018 -0.085 0.000 1.733 74 C CB -1.024 26.662 27.740 -0.090 0.000 2.010 74 C HN 0.621 nan 8.230 nan 0.000 0.483 75 H N 0.313 119.279 119.070 -0.173 0.000 2.387 75 H HA -0.096 4.459 4.556 -0.001 0.000 0.299 75 H C 2.104 177.362 175.328 -0.116 0.000 1.099 75 H CA 2.209 58.152 56.048 -0.176 0.000 1.315 75 H CB -0.352 29.230 29.762 -0.302 0.000 1.380 75 H HN 0.547 nan 8.280 nan 0.000 0.513 76 L N 0.090 121.280 121.223 -0.055 0.000 2.156 76 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 76 L C 2.402 179.243 176.870 -0.048 0.000 1.095 76 L CA 1.488 56.317 54.840 -0.019 0.000 0.770 76 L CB -0.270 41.758 42.059 -0.052 0.000 0.914 76 L HN 0.271 nan 8.230 nan 0.000 0.439 77 D N -0.074 120.278 120.400 -0.079 0.000 2.149 77 D HA -0.172 4.468 4.640 -0.001 0.000 0.201 77 D C 1.728 177.970 176.300 -0.097 0.000 0.972 77 D CA 1.047 54.998 54.000 -0.082 0.000 0.835 77 D CB 0.123 40.867 40.800 -0.094 0.000 0.966 77 D HN 0.088 nan 8.370 nan 0.000 0.476 78 N N -0.445 118.172 118.700 -0.138 0.000 2.512 78 N HA -0.009 4.731 4.740 -0.001 0.000 0.183 78 N C 1.244 176.655 175.510 -0.165 0.000 1.073 78 N CA 0.219 53.182 53.050 -0.145 0.000 0.911 78 N CB 0.055 38.449 38.487 -0.154 0.000 0.964 78 N HN 0.259 nan 8.380 nan 0.000 0.447 79 L N -0.661 120.445 121.223 -0.195 0.000 2.249 79 L HA 0.251 4.591 4.340 -0.001 0.000 0.207 79 L C 1.199 178.085 176.870 0.026 0.000 1.090 79 L CA 1.321 56.096 54.840 -0.109 0.000 0.802 79 L CB 0.033 42.016 42.059 -0.126 0.000 0.947 79 L HN 0.100 nan 8.230 nan 0.000 0.453 80 L N -1.430 119.799 121.223 0.009 0.000 2.515 80 L HA 0.155 4.495 4.340 -0.001 0.000 0.223 80 L C 2.450 179.301 176.870 -0.033 0.000 1.079 80 L CA -0.163 54.681 54.840 0.007 0.000 0.857 80 L CB -0.239 41.818 42.059 -0.003 0.000 1.050 80 L HN 0.148 nan 8.230 nan 0.000 0.476 81 R N 0.925 121.403 120.500 -0.036 0.000 2.070 81 R HA -0.129 4.210 4.340 -0.001 0.000 0.232 81 R C -0.199 176.089 176.300 -0.021 0.000 1.138 81 R CA 1.531 57.613 56.100 -0.031 0.000 0.936 81 R CB -2.030 28.251 30.300 -0.032 0.000 0.839 81 R HN 0.313 nan 8.270 nan 0.000 0.429 82 P HA -0.104 nan 4.420 nan 0.000 0.216 82 P C 1.512 178.811 177.300 -0.002 0.000 1.153 82 P CA 0.655 63.751 63.100 -0.006 0.000 0.848 82 P CB -0.088 31.610 31.700 -0.003 0.000 0.787 83 L N -1.889 119.328 121.223 -0.009 0.000 2.131 83 L HA -0.067 4.273 4.340 -0.001 0.000 0.210 83 L C 1.083 177.933 176.870 -0.034 0.000 1.092 83 L CA 1.520 56.346 54.840 -0.024 0.000 0.759 83 L CB -1.135 40.891 42.059 -0.055 0.000 0.903 83 L HN -0.107 nan 8.230 nan 0.000 0.435 94 T N -0.099 114.389 114.554 -0.110 0.000 2.932 94 T HA 0.706 5.056 4.350 -0.001 0.000 0.318 94 T C -1.765 172.811 174.700 -0.207 0.000 1.265 94 T CA -0.283 61.814 62.100 -0.005 0.000 1.036 94 T CB 0.506 69.396 68.868 0.037 0.000 1.209 94 T HN 0.852 nan 8.240 nan 0.000 0.484 95 F N 2.040 121.997 119.950 0.012 0.000 2.575 95 F HA 0.835 5.361 4.527 -0.000 0.000 0.330 95 F C 0.736 176.528 175.800 -0.014 0.000 1.056 95 F CA -0.502 57.502 58.000 0.005 0.000 0.964 95 F CB 2.328 41.314 39.000 -0.022 0.000 1.258 95 F HN 0.717 nan 8.300 nan 0.000 0.484 96 S N -0.425 115.365 115.700 0.151 0.000 2.579 96 S HA 0.676 5.146 4.470 -0.001 0.000 0.272 96 S C -1.797 172.815 174.600 0.020 0.000 1.141 96 S CA -0.823 57.411 58.200 0.056 0.000 0.843 96 S CB 1.509 64.718 63.200 0.014 0.000 1.122 96 S HN 0.849 nan 8.310 nan 0.000 0.468 97 C N 2.230 121.512 119.300 -0.030 0.000 2.381 97 C HA 0.761 5.221 4.460 -0.001 0.000 0.328 97 C C -1.676 173.251 174.990 -0.105 0.000 1.190 97 C CA -0.303 58.664 59.018 -0.085 0.000 1.369 97 C CB -0.026 27.649 27.740 -0.109 0.000 2.029 97 C HN 0.937 nan 8.230 nan 0.000 0.448 98 D N 3.205 123.524 120.400 -0.134 0.000 2.350 98 D HA 0.510 5.150 4.640 -0.001 0.000 0.245 98 D C -0.623 175.575 176.300 -0.171 0.000 1.036 98 D CA -0.151 53.773 54.000 -0.126 0.000 0.848 98 D CB 1.562 42.296 40.800 -0.109 0.000 1.307 98 D HN 0.478 nan 8.370 nan 0.000 0.469 99 C N 0.909 120.130 119.300 -0.131 0.000 2.391 99 C HA 0.782 5.242 4.460 -0.001 0.000 0.339 99 C C -0.196 174.763 174.990 -0.052 0.000 1.205 99 C CA -0.632 58.316 59.018 -0.117 0.000 1.937 99 C CB 0.900 28.594 27.740 -0.078 0.000 2.341 99 C HN 0.455 nan 8.230 nan 0.000 0.516 100 V N 0.881 120.782 119.914 -0.022 0.000 2.623 100 V HA 0.853 4.973 4.120 -0.001 0.000 0.304 100 V C 0.409 176.532 176.094 0.049 0.000 1.054 100 V CA 0.018 62.324 62.300 0.011 0.000 0.882 100 V CB 0.404 32.232 31.823 0.009 0.000 1.002 100 V HN 1.677 nan 8.190 nan 0.000 0.424 101 A N 3.309 126.161 122.820 0.053 0.000 5.330 101 A HA -0.334 3.986 4.320 -0.001 0.000 0.357 101 A C 1.240 178.895 177.584 0.119 0.000 1.623 101 A CA 2.282 54.363 52.037 0.073 0.000 0.744 101 A CB -1.926 17.112 19.000 0.064 0.000 1.497 101 A HN 1.060 nan 8.150 nan 0.000 0.422 102 D N 0.553 121.036 120.400 0.138 0.000 2.363 102 D HA 0.467 5.106 4.640 -0.001 0.000 0.226 102 D C 0.584 177.100 176.300 0.360 0.000 1.020 102 D CA 1.236 55.359 54.000 0.206 0.000 0.892 102 D CB -0.241 40.646 40.800 0.145 0.000 0.900 102 D HN 0.886 nan 8.370 nan 0.000 0.531 103 A N -0.013 122.964 122.820 0.261 0.000 2.299 103 A HA 0.669 4.989 4.320 -0.001 0.000 0.332 103 A C -0.950 176.607 177.584 -0.045 0.000 1.131 103 A CA -0.546 51.625 52.037 0.224 0.000 0.844 103 A CB 1.187 20.273 19.000 0.142 0.000 1.251 103 A HN 0.132 nan 8.150 nan 0.000 0.486 104 L N 0.843 121.871 121.223 -0.325 0.000 2.365 104 L HA 0.730 5.070 4.340 -0.001 0.000 0.273 104 L C -1.209 175.458 176.870 -0.339 0.000 1.000 104 L CA -0.244 54.222 54.840 -0.622 0.000 0.819 104 L CB 1.555 42.777 42.059 -1.395 0.000 1.284 104 L HN 0.579 nan 8.230 nan 0.000 0.418 105 I N 5.529 125.913 120.570 -0.311 0.000 2.410 105 I HA 0.338 4.507 4.170 -0.001 0.000 0.286 105 I C -1.136 174.861 176.117 -0.200 0.000 1.009 105 I CA -0.608 60.510 61.300 -0.305 0.000 1.111 105 I CB 1.816 39.586 38.000 -0.383 0.000 1.262 105 I HN 0.413 nan 8.210 nan 0.000 0.443 106 L N 7.829 129.005 121.223 -0.078 0.000 2.265 106 L HA 0.493 4.833 4.340 -0.001 0.000 0.289 106 L C -0.222 176.755 176.870 0.178 0.000 1.033 106 L CA 0.004 54.884 54.840 0.068 0.000 0.814 106 L CB 0.333 42.454 42.059 0.103 0.000 1.203 106 L HN 0.485 nan 8.230 nan 0.000 0.423 107 R N 4.205 124.765 120.500 0.100 0.000 2.407 107 R HA 0.686 5.026 4.340 -0.001 0.000 0.303 107 R C -1.230 175.089 176.300 0.033 0.000 0.981 107 R CA -0.927 55.196 56.100 0.038 0.000 0.905 107 R CB 1.854 32.134 30.300 -0.034 0.000 1.099 107 R HN 0.378 nan 8.270 nan 0.000 0.459 108 V N 3.354 123.253 119.914 -0.025 0.000 2.555 108 V HA 0.463 4.583 4.120 -0.001 0.000 0.302 108 V C 0.072 176.063 176.094 -0.171 0.000 1.038 108 V CA -0.854 61.312 62.300 -0.224 0.000 0.887 108 V CB 1.871 33.666 31.823 -0.047 0.000 0.991 108 V HN 0.657 nan 8.190 nan 0.000 0.434 109 R N 2.939 123.289 120.500 -0.250 0.000 2.451 109 R HA 0.727 5.066 4.340 -0.001 0.000 0.307 109 R C -0.542 175.632 176.300 -0.210 0.000 0.965 109 R CA -0.139 55.832 56.100 -0.214 0.000 0.865 109 R CB 2.063 32.313 30.300 -0.083 0.000 1.174 109 R HN 1.008 nan 8.270 nan 0.000 0.455 110 S N 1.228 116.807 115.700 -0.203 0.000 2.755 110 S HA 0.387 4.857 4.470 -0.001 0.000 0.286 110 S C -1.450 173.127 174.600 -0.038 0.000 1.207 110 S CA -1.090 57.084 58.200 -0.042 0.000 0.892 110 S CB 1.772 65.048 63.200 0.126 0.000 1.240 110 S HN 0.569 nan 8.310 nan 0.000 0.525 111 E N 0.082 120.315 120.200 0.055 0.000 2.272 111 E HA 0.713 5.062 4.350 -0.001 0.000 0.269 111 E C -1.550 174.997 176.600 -0.088 0.000 0.877 111 E CA -1.040 55.354 56.400 -0.011 0.000 0.755 111 E CB 1.921 31.623 29.700 0.004 0.000 1.192 111 E HN 0.706 nan 8.360 nan 0.000 0.422 112 L N 2.351 123.438 121.223 -0.227 0.000 2.356 112 L HA 0.404 4.743 4.340 -0.001 0.000 0.277 112 L C -0.674 176.129 176.870 -0.111 0.000 0.996 112 L CA -0.326 54.330 54.840 -0.307 0.000 0.822 112 L CB 1.550 43.253 42.059 -0.593 0.000 1.256 112 L HN 0.829 nan 8.230 nan 0.000 0.413 113 S N 3.572 119.242 115.700 -0.051 0.000 3.559 113 S HA -0.184 4.286 4.470 -0.001 0.000 0.369 113 S C 1.090 175.679 174.600 -0.018 0.000 0.987 113 S CA 1.016 59.198 58.200 -0.030 0.000 1.187 113 S CB -1.885 61.288 63.200 -0.045 0.000 0.914 113 S HN 1.778 nan 8.310 nan 0.000 0.480 114 G N -0.713 108.082 108.800 -0.009 0.000 2.168 114 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.257 114 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.257 114 G C -0.093 174.805 174.900 -0.003 0.000 0.997 114 G CA 0.613 45.712 45.100 -0.002 0.000 0.708 114 G HN 0.725 nan 8.290 nan 0.000 0.520 115 L N 0.188 121.406 121.223 -0.010 0.000 2.365 115 L HA 0.439 4.779 4.340 -0.001 0.000 0.273 115 L C -2.238 174.626 176.870 -0.010 0.000 1.000 115 L CA -2.447 52.395 54.840 0.003 0.000 0.819 115 L CB 2.372 44.445 42.059 0.023 0.000 1.284 115 L HN -0.176 nan 8.230 nan 0.000 0.418 116 P HA 0.055 nan 4.420 nan 0.000 0.267 116 P C -1.183 176.017 177.300 -0.167 0.000 1.205 116 P CA 0.196 63.214 63.100 -0.137 0.000 0.765 116 P CB 0.264 31.875 31.700 -0.149 0.000 0.828 117 F N 4.569 124.258 119.950 -0.436 0.000 2.507 117 F HA 0.528 5.055 4.527 -0.001 0.000 0.325 117 F C -1.398 174.145 175.800 -0.428 0.000 1.116 117 F CA -0.921 56.875 58.000 -0.339 0.000 0.930 117 F CB 1.098 39.931 39.000 -0.278 0.000 1.146 117 F HN 0.237 nan 8.300 nan 0.000 0.447 118 Y N 5.415 125.164 120.300 -0.918 0.000 2.393 118 Y HA 0.433 4.983 4.550 -0.001 0.000 0.341 118 Y C -0.815 174.576 175.900 -0.849 0.000 0.988 118 Y CA -0.930 56.766 58.100 -0.673 0.000 1.078 118 Y CB 1.720 39.954 38.460 -0.376 0.000 1.203 118 Y HN 0.672 nan 8.280 nan 0.000 0.453 119 W N 4.311 125.280 121.300 -0.552 0.000 3.274 119 W HA 0.384 5.044 4.660 -0.001 0.000 0.327 119 W C -2.009 174.351 176.519 -0.264 0.000 1.172 119 W CA -0.741 56.334 57.345 -0.451 0.000 1.217 119 W CB 2.230 31.460 29.460 -0.383 0.000 1.376 119 W HN 0.544 nan 8.180 nan 0.000 0.507 120 N N 4.570 122.684 118.700 -0.977 0.000 2.407 120 N HA 0.312 5.052 4.740 -0.001 0.000 0.277 120 N C -1.186 173.942 175.510 -0.637 0.000 0.995 120 N CA -0.400 52.300 53.050 -0.584 0.000 0.903 120 N CB 1.228 39.460 38.487 -0.424 0.000 1.218 120 N HN 0.134 nan 8.380 nan 0.000 0.487 121 F N 1.823 121.702 119.950 -0.118 0.000 2.471 121 F HA 0.116 4.643 4.527 -0.000 0.000 0.365 121 F C 1.319 177.057 175.800 -0.102 0.000 1.095 121 F CA -0.004 58.042 58.000 0.077 0.000 1.174 121 F CB 0.439 39.530 39.000 0.151 0.000 1.105 121 F HN 0.223 nan 8.300 nan 0.000 0.535 122 H N 3.948 123.100 119.070 0.138 0.000 2.685 122 H HA 0.337 4.892 4.556 -0.001 0.000 0.286 122 H C -0.368 175.035 175.328 0.125 0.000 1.102 122 H CA -0.553 55.535 56.048 0.066 0.000 1.254 122 H CB 0.723 30.476 29.762 -0.015 0.000 1.397 122 H HN 0.647 nan 8.280 nan 0.000 0.473 126 A N 1.884 124.722 122.820 0.030 0.000 2.462 126 A HA 0.514 4.833 4.320 -0.001 0.000 0.243 126 A C 0.664 178.263 177.584 0.025 0.000 1.076 126 A CA 0.476 52.564 52.037 0.085 0.000 0.773 126 A CB 0.557 19.614 19.000 0.096 0.000 1.010 126 A HN 0.796 nan 8.150 nan 0.000 0.493 127 S N 2.436 118.146 115.700 0.018 0.000 2.589 127 S HA 0.264 4.734 4.470 -0.001 0.000 0.265 127 S C -1.734 172.872 174.600 0.010 0.000 1.342 127 S CA -0.442 57.764 58.200 0.009 0.000 1.005 127 S CB 0.296 63.497 63.200 0.003 0.000 0.909 127 S HN 0.457 nan 8.310 nan 0.000 0.555 128 P HA -0.039 nan 4.420 nan 0.000 0.218 128 P C 1.777 179.090 177.300 0.021 0.000 1.149 128 P CA 1.102 64.209 63.100 0.011 0.000 0.817 128 P CB -0.135 31.567 31.700 0.003 0.000 0.785 129 S N -0.793 114.917 115.700 0.016 0.000 2.359 129 S HA -0.166 4.304 4.470 -0.001 0.000 0.223 129 S C 1.774 176.397 174.600 0.040 0.000 1.039 129 S CA 1.241 59.452 58.200 0.018 0.000 1.042 129 S CB -1.024 62.180 63.200 0.007 0.000 0.915 129 S HN 0.004 nan 8.310 nan 0.000 0.439 130 L N 0.744 122.000 121.223 0.055 0.000 2.046 130 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 130 L C 2.434 179.441 176.870 0.228 0.000 1.077 130 L CA 1.039 55.971 54.840 0.153 0.000 0.747 130 L CB -0.605 41.520 42.059 0.110 0.000 0.896 130 L HN 0.235 nan 8.230 nan 0.000 0.432 131 V N -1.086 118.917 119.914 0.149 0.000 2.427 131 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 131 V C 2.686 178.866 176.094 0.142 0.000 1.051 131 V CA 1.840 64.230 62.300 0.150 0.000 1.048 131 V CB -0.085 31.776 31.823 0.063 0.000 0.666 131 V HN 0.470 nan 8.190 nan 0.000 0.456 132 S N -0.511 115.247 115.700 0.096 0.000 2.348 132 S HA -0.228 4.242 4.470 -0.001 0.000 0.221 132 S C 2.039 176.697 174.600 0.097 0.000 1.033 132 S CA 1.525 59.769 58.200 0.074 0.000 1.010 132 S CB -0.166 63.054 63.200 0.034 0.000 0.891 132 S HN 0.617 nan 8.310 nan 0.000 0.442 133 Q N -0.082 119.767 119.800 0.081 0.000 2.123 133 Q HA -0.013 4.327 4.340 -0.001 0.000 0.199 133 Q C 1.941 177.988 176.000 0.077 0.000 0.966 133 Q CA 1.225 57.053 55.803 0.041 0.000 0.845 133 Q CB -0.555 28.154 28.738 -0.048 0.000 0.907 133 Q HN 0.715 nan 8.270 nan 0.000 0.439 134 H N -0.719 118.518 119.070 0.279 0.000 2.520 134 H HA 0.221 4.777 4.556 -0.001 0.000 0.279 134 H C 1.830 177.527 175.328 0.616 0.000 0.990 134 H CA 0.486 56.798 56.048 0.440 0.000 1.288 134 H CB 0.848 30.861 29.762 0.418 0.000 1.446 134 H HN 0.105 nan 8.280 nan 0.000 0.538 135 L N -0.836 120.691 121.223 0.507 0.000 2.783 135 L HA 0.100 4.440 4.340 -0.001 0.000 0.174 135 L C 2.225 179.230 176.870 0.225 0.000 1.235 135 L CA 0.164 55.209 54.840 0.343 0.000 0.862 135 L CB -0.240 41.911 42.059 0.153 0.000 1.249 135 L HN -0.011 nan 8.230 nan 0.000 0.518 136 I N 0.352 121.008 120.570 0.143 0.000 2.076 136 I HA -0.322 3.847 4.170 -0.001 0.000 0.237 136 I C 2.814 178.996 176.117 0.108 0.000 1.059 136 I CA 1.620 62.974 61.300 0.089 0.000 1.317 136 I CB -0.374 37.657 38.000 0.051 0.000 1.037 136 I HN 0.230 nan 8.210 nan 0.000 0.398 137 R N 0.489 121.053 120.500 0.108 0.000 2.082 137 R HA -0.157 4.183 4.340 -0.001 0.000 0.234 137 R C -0.240 176.191 176.300 0.218 0.000 1.136 137 R CA 2.003 58.166 56.100 0.106 0.000 0.935 137 R CB -1.850 28.468 30.300 0.029 0.000 0.842 137 R HN 0.387 nan 8.270 nan 0.000 0.430 138 P HA -0.151 nan 4.420 nan 0.000 0.215 138 P C 0.811 178.194 177.300 0.139 0.000 1.153 138 P CA 1.178 64.333 63.100 0.091 0.000 0.853 138 P CB -0.045 31.608 31.700 -0.079 0.000 0.788 144 L N 2.578 123.829 121.223 0.048 0.000 1.955 144 L HA -0.112 4.228 4.340 -0.001 0.000 0.213 144 L C 2.877 179.766 176.870 0.032 0.000 1.072 144 L CA 1.974 56.837 54.840 0.039 0.000 0.755 144 L CB -0.653 41.433 42.059 0.045 0.000 0.888 144 L HN 0.503 nan 8.230 nan 0.000 0.432 145 A N -0.176 122.664 122.820 0.033 0.000 1.917 145 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 145 A C 2.267 179.862 177.584 0.019 0.000 1.182 145 A CA 1.755 53.805 52.037 0.022 0.000 0.633 145 A CB -0.871 18.139 19.000 0.016 0.000 0.819 145 A HN 0.395 nan 8.150 nan 0.000 0.448 146 L N -1.150 120.089 121.223 0.027 0.000 2.083 146 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 146 L C 2.832 179.710 176.870 0.013 0.000 1.083 146 L CA 1.627 56.480 54.840 0.023 0.000 0.752 146 L CB -0.374 41.706 42.059 0.036 0.000 0.899 146 L HN 0.499 nan 8.230 nan 0.000 0.433 147 Q N -0.503 119.308 119.800 0.018 0.000 2.224 147 Q HA -0.170 4.170 4.340 -0.001 0.000 0.203 147 Q C 2.215 178.221 176.000 0.010 0.000 0.970 147 Q CA 1.764 57.575 55.803 0.015 0.000 0.865 147 Q CB -0.472 28.278 28.738 0.020 0.000 0.922 147 Q HN 0.478 nan 8.270 nan 0.000 0.445 148 C N 0.245 119.551 119.300 0.010 0.000 2.457 148 C HA -0.074 4.386 4.460 -0.001 0.000 0.278 148 C C 2.457 177.443 174.990 -0.005 0.000 1.309 148 C CA 0.728 59.749 59.018 0.004 0.000 1.735 148 C CB -0.769 26.974 27.740 0.006 0.000 1.992 148 C HN 0.613 nan 8.230 nan 0.000 0.493 149 Q N 0.228 120.024 119.800 -0.007 0.000 2.002 149 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 149 Q C 2.351 178.330 176.000 -0.035 0.000 0.988 149 Q CA 1.888 57.679 55.803 -0.019 0.000 0.843 149 Q CB -0.428 28.302 28.738 -0.014 0.000 0.908 149 Q HN 0.552 nan 8.270 nan 0.000 0.420 150 V N 1.176 121.073 119.914 -0.029 0.000 2.233 150 V HA -0.341 3.779 4.120 -0.001 0.000 0.252 150 V C 2.361 178.433 176.094 -0.037 0.000 1.063 150 V CA 1.978 64.256 62.300 -0.037 0.000 1.032 150 V CB -0.612 31.208 31.823 -0.005 0.000 0.645 150 V HN 0.340 nan 8.190 nan 0.000 0.446 151 R N -0.321 120.173 120.500 -0.010 0.000 2.096 151 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 151 R C 2.222 178.510 176.300 -0.019 0.000 1.127 151 R CA 1.556 57.656 56.100 -0.001 0.000 0.968 151 R CB -0.533 29.773 30.300 0.009 0.000 0.861 151 R HN 0.663 nan 8.270 nan 0.000 0.440 152 E N 0.109 120.291 120.200 -0.030 0.000 2.208 152 E HA -0.058 4.292 4.350 -0.001 0.000 0.193 152 E C 1.957 178.513 176.600 -0.073 0.000 0.988 152 E CA 0.517 56.894 56.400 -0.039 0.000 0.828 152 E CB 0.076 29.757 29.700 -0.031 0.000 0.763 152 E HN 0.248 nan 8.360 nan 0.000 0.478 153 L N -0.036 121.124 121.223 -0.106 0.000 2.209 153 L HA 0.003 4.343 4.340 -0.001 0.000 0.207 153 L C 2.448 179.149 176.870 -0.280 0.000 1.094 153 L CA 0.509 55.244 54.840 -0.176 0.000 0.790 153 L CB -0.214 41.733 42.059 -0.186 0.000 0.932 153 L HN 0.113 nan 8.230 nan 0.000 0.447 154 A N -0.624 122.058 122.820 -0.230 0.000 1.930 154 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 154 A C 2.412 179.936 177.584 -0.100 0.000 1.175 154 A CA 2.234 54.125 52.037 -0.243 0.000 0.627 154 A CB -0.763 18.286 19.000 0.081 0.000 0.815 154 A HN 0.322 nan 8.150 nan 0.000 0.443 155 T N -0.522 114.010 114.554 -0.035 0.000 2.821 155 T HA -0.036 4.314 4.350 -0.001 0.000 0.267 155 T C 1.806 176.490 174.700 -0.027 0.000 1.046 155 T CA 1.321 63.432 62.100 0.018 0.000 1.139 155 T CB -0.451 68.431 68.868 0.023 0.000 0.871 155 T HN 0.362 nan 8.240 nan 0.000 0.454 156 L N 0.276 121.446 121.223 -0.089 0.000 2.012 156 L HA -0.066 4.273 4.340 -0.001 0.000 0.210 156 L C 2.626 179.412 176.870 -0.140 0.000 1.073 156 L CA 1.330 56.105 54.840 -0.108 0.000 0.748 156 L CB -0.480 41.505 42.059 -0.123 0.000 0.891 156 L HN 0.310 nan 8.230 nan 0.000 0.431 157 L N -1.215 119.861 121.223 -0.244 0.000 2.093 157 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 157 L C 1.669 178.490 176.870 -0.082 0.000 1.085 157 L CA 0.403 55.060 54.840 -0.305 0.000 0.755 157 L CB -0.365 41.188 42.059 -0.844 0.000 0.904 157 L HN 0.317 nan 8.230 nan 0.000 0.435 161 D N 1.598 121.980 120.400 -0.030 0.000 2.178 161 D HA -0.069 4.571 4.640 -0.001 0.000 0.201 161 D C 1.679 177.956 176.300 -0.040 0.000 0.980 161 D CA 1.084 55.093 54.000 0.014 0.000 0.842 161 D CB 0.181 41.051 40.800 0.118 0.000 0.948 161 D HN 0.194 nan 8.370 nan 0.000 0.472 162 L N 0.571 121.698 121.223 -0.160 0.000 2.201 162 L HA -0.082 4.258 4.340 -0.001 0.000 0.212 162 L C 2.372 179.182 176.870 -0.099 0.000 1.105 162 L CA 0.800 55.551 54.840 -0.148 0.000 0.775 162 L CB -0.175 41.742 42.059 -0.236 0.000 0.913 162 L HN -0.008 nan 8.230 nan 0.000 0.440 163 E N 1.027 121.176 120.200 -0.085 0.000 2.046 163 E HA -0.203 4.146 4.350 -0.001 0.000 0.190 163 E C 2.287 178.876 176.600 -0.019 0.000 0.982 163 E CA 1.299 57.648 56.400 -0.085 0.000 0.800 163 E CB 0.008 29.686 29.700 -0.037 0.000 0.756 163 E HN 0.599 nan 8.360 nan 0.000 0.449 164 I N -1.248 119.377 120.570 0.092 0.000 2.394 164 I HA -0.213 3.957 4.170 -0.001 0.000 0.251 164 I C 1.958 178.157 176.117 0.137 0.000 1.136 164 I CA 1.125 62.549 61.300 0.206 0.000 1.425 164 I CB -0.516 37.570 38.000 0.143 0.000 1.079 164 I HN 0.104 nan 8.210 nan 0.000 0.425 165 Q N 1.284 121.118 119.800 0.057 0.000 2.079 165 Q HA -0.253 4.086 4.340 -0.001 0.000 0.200 165 Q C 1.834 177.840 176.000 0.009 0.000 0.974 165 Q CA 2.182 58.008 55.803 0.038 0.000 0.840 165 Q CB -0.272 28.481 28.738 0.025 0.000 0.898 165 Q HN 0.606 nan 8.270 nan 0.000 0.430 166 D N -0.413 119.954 120.400 -0.055 0.000 2.182 166 D HA -0.194 4.446 4.640 -0.001 0.000 0.201 166 D C 1.246 177.470 176.300 -0.127 0.000 0.986 166 D CA 1.199 55.124 54.000 -0.125 0.000 0.847 166 D CB 0.054 40.726 40.800 -0.214 0.000 0.942 166 D HN 0.224 nan 8.370 nan 0.000 0.467 167 Y N 0.652 120.948 120.300 -0.006 0.000 2.176 167 Y HA -0.072 4.478 4.550 -0.001 0.000 0.291 167 Y C 2.659 178.559 175.900 -0.000 0.000 1.122 167 Y CA 1.546 59.644 58.100 -0.004 0.000 1.128 167 Y CB -0.774 37.683 38.460 -0.004 0.000 1.005 167 Y HN 0.180 nan 8.280 nan 0.000 0.509 168 Q N 0.811 120.715 119.800 0.172 0.000 2.008 168 Q HA -0.198 4.142 4.340 -0.001 0.000 0.196 168 Q C 1.895 177.933 176.000 0.062 0.000 0.973 168 Q CA 1.620 57.481 55.803 0.098 0.000 0.826 168 Q CB -0.814 27.971 28.738 0.078 0.000 0.894 168 Q HN 0.641 nan 8.270 nan 0.000 0.439 169 E N 1.333 121.561 120.200 0.047 0.000 2.118 169 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 169 E C 1.673 178.285 176.600 0.020 0.000 0.992 169 E CA 2.043 58.459 56.400 0.028 0.000 0.804 169 E CB -0.040 29.672 29.700 0.019 0.000 0.741 169 E HN 0.487 nan 8.360 nan 0.000 0.458 170 S N -1.341 114.368 115.700 0.016 0.000 3.019 170 S HA 0.261 4.731 4.470 -0.001 0.000 0.258 170 S C 2.205 176.816 174.600 0.017 0.000 1.082 170 S CA 0.057 58.261 58.200 0.007 0.000 0.836 170 S CB -0.618 62.574 63.200 -0.013 0.000 0.834 170 S HN 0.351 nan 8.310 nan 0.000 0.457 171 G N 2.445 111.260 108.800 0.024 0.000 2.606 171 G HA2 0.055 4.015 3.960 -0.001 0.000 0.223 171 G HA3 0.055 4.015 3.960 -0.001 0.000 0.223 171 G C 1.010 175.952 174.900 0.071 0.000 1.106 171 G CA 1.080 46.218 45.100 0.064 0.000 0.745 171 G HN 1.845 nan 8.290 nan 0.000 0.597 172 A N -1.876 120.982 122.820 0.062 0.000 3.002 172 A HA 0.084 4.404 4.320 -0.001 0.000 0.272 172 A C 0.773 178.386 177.584 0.049 0.000 1.421 172 A CA 1.886 53.950 52.037 0.046 0.000 0.766 172 A CB -2.306 16.713 19.000 0.032 0.000 1.034 172 A HN 1.999 nan 8.150 nan 0.000 0.541 173 T N -3.369 111.222 114.554 0.063 0.000 2.841 173 T HA 0.885 5.235 4.350 -0.001 0.000 0.296 173 T C -0.605 174.112 174.700 0.028 0.000 1.166 173 T CA -0.593 61.533 62.100 0.044 0.000 1.007 173 T CB 1.647 70.544 68.868 0.048 0.000 1.253 173 T HN 1.075 nan 8.240 nan 0.000 0.511 174 L N 0.146 121.370 121.223 0.001 0.000 2.301 174 L HA 0.770 5.109 4.340 -0.001 0.000 0.249 174 L C -0.208 176.640 176.870 -0.036 0.000 1.069 174 L CA -1.085 53.749 54.840 -0.010 0.000 0.865 174 L CB 1.865 43.924 42.059 -0.001 0.000 1.467 174 L HN 0.985 nan 8.230 nan 0.000 0.419 175 I N -2.298 118.252 120.570 -0.034 0.000 3.786 175 I HA 0.558 4.728 4.170 -0.001 0.000 0.267 175 I C 0.927 177.027 176.117 -0.029 0.000 1.209 175 I CA -0.845 60.428 61.300 -0.045 0.000 1.157 175 I CB 1.061 39.032 38.000 -0.049 0.000 1.399 175 I HN 0.526 nan 8.210 nan 0.000 0.502 176 R N -0.241 120.242 120.500 -0.029 0.000 2.276 176 R HA -0.067 4.272 4.340 -0.001 0.000 0.203 176 R C -0.092 176.201 176.300 -0.012 0.000 1.017 176 R CA 1.173 57.262 56.100 -0.019 0.000 1.010 176 R CB -0.181 30.108 30.300 -0.019 0.000 0.900 176 R HN 0.861 nan 8.270 nan 0.000 0.469 177 D N -1.460 118.933 120.400 -0.011 0.000 2.265 177 D HA -0.191 4.449 4.640 -0.001 0.000 0.165 177 D C 0.330 176.630 176.300 0.000 0.000 1.190 177 D CA 1.114 55.112 54.000 -0.003 0.000 1.121 177 D CB -0.832 39.968 40.800 -0.001 0.000 1.158 177 D HN 0.233 nan 8.370 nan 0.000 0.481 178 R N 0.131 120.630 120.500 -0.002 0.000 2.346 178 R HA 0.245 4.585 4.340 -0.001 0.000 0.225 178 R C 1.306 177.608 176.300 0.003 0.000 0.987 178 R CA 0.291 56.392 56.100 0.001 0.000 1.106 178 R CB 0.048 30.348 30.300 -0.000 0.000 1.090 178 R HN 0.374 nan 8.270 nan 0.000 0.502 179 L N -0.808 120.416 121.223 0.002 0.000 3.515 179 L HA 0.220 4.560 4.340 -0.001 0.000 0.322 179 L C 0.323 177.198 176.870 0.008 0.000 1.225 179 L CA -0.183 54.659 54.840 0.003 0.000 1.104 179 L CB 0.662 42.717 42.059 -0.007 0.000 1.506 179 L HN -0.136 nan 8.230 nan 0.000 0.624 180 K N 2.701 123.108 120.400 0.011 0.000 2.412 180 K HA 0.170 4.490 4.320 -0.001 0.000 0.284 180 K C 0.251 176.870 176.600 0.030 0.000 1.046 180 K CA 0.083 56.382 56.287 0.019 0.000 0.999 180 K CB 0.643 33.154 32.500 0.019 0.000 0.941 180 K HN 0.108 nan 8.250 nan 0.000 0.474 181 T N 0.720 115.297 114.554 0.038 0.000 2.918 181 T HA 0.175 4.525 4.350 -0.001 0.000 0.283 181 T C 0.042 174.780 174.700 0.064 0.000 1.001 181 T CA -0.925 61.206 62.100 0.052 0.000 1.041 181 T CB 1.417 70.318 68.868 0.055 0.000 1.028 181 T HN 0.647 nan 8.240 nan 0.000 0.511 182 E N 2.185 122.431 120.200 0.077 0.000 2.338 182 E HA 0.251 4.601 4.350 -0.001 0.000 0.272 182 E C -1.952 174.714 176.600 0.109 0.000 1.029 182 E CA -2.187 54.262 56.400 0.082 0.000 0.872 182 E CB 0.467 30.216 29.700 0.083 0.000 1.015 182 E HN 0.504 nan 8.360 nan 0.000 0.417 183 P HA -0.071 nan 4.420 nan 0.000 0.265 183 P C -0.798 176.599 177.300 0.162 0.000 1.193 183 P CA 0.263 63.443 63.100 0.133 0.000 0.765 183 P CB 0.171 31.931 31.700 0.100 0.000 0.823 184 F N 2.677 122.661 119.950 0.055 0.000 2.420 184 F HA 0.333 4.860 4.527 -0.000 0.000 0.352 184 F C 0.233 176.053 175.800 0.034 0.000 1.108 184 F CA -0.476 57.547 58.000 0.039 0.000 1.162 184 F CB 0.895 39.898 39.000 0.006 0.000 1.118 184 F HN 0.223 nan 8.300 nan 0.000 0.510 185 E N 4.806 124.566 120.200 -0.733 0.000 2.255 185 E HA 0.148 4.498 4.350 -0.001 0.000 0.256 185 E C 0.387 176.533 176.600 -0.756 0.000 0.887 185 E CA -0.375 55.684 56.400 -0.569 0.000 0.782 185 E CB 1.023 30.586 29.700 -0.230 0.000 1.214 185 E HN 0.761 nan 8.360 nan 0.000 0.417 186 E N 3.304 123.095 120.200 -0.681 0.000 2.204 186 E HA -0.273 4.076 4.350 -0.001 0.000 0.195 186 E C 1.118 177.675 176.600 -0.071 0.000 0.990 186 E CA 1.448 57.645 56.400 -0.338 0.000 0.821 186 E CB -0.077 29.610 29.700 -0.021 0.000 0.750 186 E HN 0.547 nan 8.360 nan 0.000 0.477 187 N N 1.269 119.914 118.700 -0.093 0.000 2.025 187 N HA -0.248 4.491 4.740 -0.001 0.000 0.194 187 N C 1.994 177.486 175.510 -0.030 0.000 1.044 187 N CA 2.669 55.695 53.050 -0.040 0.000 0.851 187 N CB -0.189 38.271 38.487 -0.046 0.000 1.036 187 N HN 0.292 nan 8.380 nan 0.000 0.422 188 S N -0.969 114.697 115.700 -0.056 0.000 2.423 188 S HA -0.144 4.326 4.470 -0.001 0.000 0.231 188 S C 1.961 176.560 174.600 -0.001 0.000 1.014 188 S CA 0.561 58.741 58.200 -0.033 0.000 0.965 188 S CB -0.858 62.320 63.200 -0.038 0.000 0.785 188 S HN 0.455 nan 8.310 nan 0.000 0.495 189 F N 2.443 122.304 119.950 -0.148 0.000 2.095 189 F HA 0.015 4.542 4.527 -0.001 0.000 0.298 189 F C 1.927 177.759 175.800 0.054 0.000 1.104 189 F CA 1.470 59.437 58.000 -0.054 0.000 1.232 189 F CB -0.434 38.506 39.000 -0.100 0.000 0.987 189 F HN 0.172 nan 8.300 nan 0.000 0.475 190 L N 0.345 121.546 121.223 -0.035 0.000 2.056 190 L HA -0.201 4.138 4.340 -0.001 0.000 0.207 190 L C 2.615 179.461 176.870 -0.040 0.000 1.078 190 L CA 1.900 56.700 54.840 -0.067 0.000 0.749 190 L CB -1.055 41.034 42.059 0.050 0.000 0.901 190 L HN 0.336 nan 8.230 nan 0.000 0.433 191 E N 0.241 120.421 120.200 -0.033 0.000 2.077 191 E HA -0.294 4.056 4.350 -0.001 0.000 0.193 191 E C 1.977 178.548 176.600 -0.049 0.000 0.989 191 E CA 1.403 57.787 56.400 -0.027 0.000 0.800 191 E CB -0.273 29.414 29.700 -0.022 0.000 0.746 191 E HN 0.561 nan 8.360 nan 0.000 0.452 192 Q N -0.082 119.673 119.800 -0.076 0.000 2.123 192 Q HA 0.005 4.345 4.340 -0.001 0.000 0.199 192 Q C 0.788 176.712 176.000 -0.127 0.000 0.966 192 Q CA 0.556 56.306 55.803 -0.088 0.000 0.845 192 Q CB -0.187 28.510 28.738 -0.067 0.000 0.907 192 Q HN 0.269 nan 8.270 nan 0.000 0.439 196 E N 1.331 121.419 120.200 -0.186 0.000 2.276 196 E HA 0.080 4.429 4.350 -0.001 0.000 0.193 196 E C 1.338 177.783 176.600 -0.258 0.000 0.983 196 E CA 0.615 56.906 56.400 -0.181 0.000 0.861 196 E CB 0.556 30.170 29.700 -0.143 0.000 0.817 196 E HN 0.200 nan 8.360 nan 0.000 0.485 197 K N -0.065 120.060 120.400 -0.459 0.000 2.436 197 K HA 0.099 4.419 4.320 -0.001 0.000 0.198 197 K C 1.833 178.081 176.600 -0.586 0.000 1.174 197 K CA -0.019 55.917 56.287 -0.586 0.000 0.951 197 K CB 0.110 32.112 32.500 -0.830 0.000 1.040 197 K HN 0.025 nan 8.250 nan 0.000 0.536 198 L N 2.904 123.765 121.223 -0.603 0.000 2.079 198 L HA -0.065 4.274 4.340 -0.001 0.000 0.210 198 L C -1.162 175.618 176.870 -0.150 0.000 1.081 198 L CA 1.848 56.498 54.840 -0.317 0.000 0.752 198 L CB -1.083 40.881 42.059 -0.158 0.000 0.896 198 L HN 0.001 nan 8.230 nan 0.000 0.433 199 P HA -0.160 nan 4.420 nan 0.000 0.216 199 P C 1.108 178.368 177.300 -0.066 0.000 1.150 199 P CA 1.618 64.667 63.100 -0.084 0.000 0.837 199 P CB 0.062 31.711 31.700 -0.083 0.000 0.786 200 E N -1.265 118.888 120.200 -0.079 0.000 2.307 200 E HA 0.132 4.481 4.350 -0.001 0.000 0.195 200 E C 2.005 178.587 176.600 -0.030 0.000 0.975 200 E CA 0.361 56.732 56.400 -0.049 0.000 0.878 200 E CB -0.274 29.397 29.700 -0.049 0.000 0.845 200 E HN 0.083 nan 8.360 nan 0.000 0.488 201 A N 1.324 124.118 122.820 -0.044 0.000 1.972 201 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 201 A C 2.034 179.652 177.584 0.057 0.000 1.169 201 A CA 1.172 53.223 52.037 0.022 0.000 0.635 201 A CB -0.695 18.331 19.000 0.044 0.000 0.810 201 A HN 0.498 nan 8.150 nan 0.000 0.446 202 C N -1.043 118.278 119.300 0.035 0.000 2.447 202 C HA 0.648 5.107 4.460 -0.001 0.000 0.402 202 C C 0.625 175.625 174.990 0.018 0.000 1.356 202 C CA -0.778 58.265 59.018 0.042 0.000 1.712 202 C CB -1.868 25.899 27.740 0.045 0.000 2.540 202 C HN 0.286 nan 8.230 nan 0.000 0.593 203 S N 1.177 116.887 115.700 0.016 0.000 2.410 203 S HA 0.441 4.911 4.470 -0.001 0.000 0.304 203 S C 1.346 175.949 174.600 0.006 0.000 1.095 203 S CA -0.618 57.584 58.200 0.004 0.000 1.089 203 S CB -0.009 63.189 63.200 -0.003 0.000 0.968 203 S HN 0.503 nan 8.310 nan 0.000 0.480 204 I N 4.346 124.912 120.570 -0.008 0.000 2.226 204 I HA -0.006 4.164 4.170 -0.001 0.000 0.245 204 I C 2.054 178.169 176.117 -0.004 0.000 1.100 204 I CA 1.539 62.827 61.300 -0.021 0.000 1.374 204 I CB -2.305 35.667 38.000 -0.046 0.000 1.057 204 I HN 0.885 nan 8.210 nan 0.000 0.413 205 G N 1.789 110.589 108.800 -0.000 0.000 2.627 205 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.312 205 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.312 205 G C 0.597 175.517 174.900 0.033 0.000 1.299 205 G CA 0.611 45.716 45.100 0.008 0.000 0.989 205 G HN 0.379 nan 8.290 nan 0.000 0.547 206 D N 2.361 122.789 120.400 0.047 0.000 2.324 206 D HA 0.287 4.927 4.640 -0.001 0.000 0.235 206 D C 1.979 178.402 176.300 0.205 0.000 1.095 206 D CA 1.609 55.696 54.000 0.144 0.000 0.871 206 D CB -0.570 40.344 40.800 0.191 0.000 0.906 206 D HN 1.523 nan 8.370 nan 0.000 0.522 207 G N 2.151 111.019 108.800 0.113 0.000 2.196 207 G HA2 -0.430 3.530 3.960 -0.001 0.000 0.268 207 G HA3 -0.430 3.530 3.960 -0.001 0.000 0.268 207 G C 1.197 176.206 174.900 0.182 0.000 0.975 207 G CA 1.157 46.352 45.100 0.159 0.000 0.648 207 G HN 0.416 nan 8.290 nan 0.000 0.538 208 K N 1.066 121.462 120.400 -0.007 0.000 2.026 208 K HA -0.021 4.299 4.320 -0.001 0.000 0.208 208 K C 0.410 176.934 176.600 -0.127 0.000 1.048 208 K CA 1.723 57.840 56.287 -0.283 0.000 0.929 208 K CB -0.319 31.800 32.500 -0.635 0.000 0.713 208 K HN 0.445 nan 8.250 nan 0.000 0.439 209 P HA -0.101 nan 4.420 nan 0.000 0.221 209 P C 1.290 178.617 177.300 0.045 0.000 1.155 209 P CA 0.778 63.868 63.100 -0.017 0.000 0.812 209 P CB -0.146 31.552 31.700 -0.003 0.000 0.801 210 F N 2.152 122.088 119.950 -0.023 0.000 2.120 210 F HA -0.157 4.370 4.527 -0.001 0.000 0.300 210 F C 1.190 177.000 175.800 0.017 0.000 1.095 210 F CA 1.019 59.018 58.000 -0.003 0.000 1.249 210 F CB -0.554 38.430 39.000 -0.027 0.000 0.995 210 F HN -0.188 nan 8.300 nan 0.000 0.480 214 L N 0.755 121.911 121.223 -0.111 0.000 3.039 214 L HA 0.250 4.590 4.340 -0.001 0.000 0.269 214 L C 1.439 178.252 176.870 -0.095 0.000 1.169 214 L CA 0.120 54.905 54.840 -0.093 0.000 0.986 214 L CB 0.453 42.459 42.059 -0.089 0.000 1.377 214 L HN -0.150 nan 8.230 nan 0.000 0.575 215 Q N 0.397 120.111 119.800 -0.142 0.000 2.172 215 Q HA -0.125 4.214 4.340 -0.001 0.000 0.200 215 Q C 1.264 177.302 176.000 0.062 0.000 0.964 215 Q CA 1.283 57.043 55.803 -0.072 0.000 0.855 215 Q CB 0.009 28.677 28.738 -0.117 0.000 0.918 215 Q HN 0.400 nan 8.270 nan 0.000 0.444 216 D N 0.451 120.869 120.400 0.030 0.000 2.097 216 D HA -0.133 4.507 4.640 -0.001 0.000 0.195 216 D C 1.973 178.305 176.300 0.053 0.000 0.989 216 D CA 0.566 54.590 54.000 0.040 0.000 0.827 216 D CB -0.179 40.632 40.800 0.018 0.000 0.966 216 D HN 0.123 nan 8.370 nan 0.000 0.456 217 L N 0.045 121.299 121.223 0.053 0.000 2.042 217 L HA -0.093 4.246 4.340 -0.001 0.000 0.210 217 L C 1.088 178.003 176.870 0.075 0.000 1.076 217 L CA 1.252 56.123 54.840 0.052 0.000 0.749 217 L CB -0.847 41.246 42.059 0.056 0.000 0.893 217 L HN 0.043 nan 8.230 nan 0.000 0.432 221 V N 1.994 121.789 119.914 -0.199 0.000 2.295 221 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 221 V C 3.001 178.799 176.094 -0.493 0.000 1.049 221 V CA 3.030 65.094 62.300 -0.395 0.000 1.024 221 V CB -1.269 30.288 31.823 -0.444 0.000 0.648 221 V HN 0.833 nan 8.190 nan 0.000 0.447 222 T N -2.621 111.712 114.554 -0.369 0.000 2.746 222 T HA -0.218 4.131 4.350 -0.001 0.000 0.267 222 T C 1.828 176.585 174.700 0.095 0.000 1.039 222 T CA 2.007 64.020 62.100 -0.145 0.000 1.142 222 T CB -0.834 67.953 68.868 -0.134 0.000 0.866 222 T HN 0.443 nan 8.240 nan 0.000 0.444 223 T N 1.538 116.128 114.554 0.060 0.000 2.684 223 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 223 T C 2.081 176.899 174.700 0.196 0.000 1.036 223 T CA 1.598 63.806 62.100 0.180 0.000 1.148 223 T CB -0.480 68.434 68.868 0.076 0.000 0.863 223 T HN 0.288 nan 8.240 nan 0.000 0.436 224 Q N 0.776 120.608 119.800 0.053 0.000 2.002 224 Q HA -0.123 4.217 4.340 -0.001 0.000 0.204 224 Q C 2.023 178.076 176.000 0.089 0.000 0.988 224 Q CA 1.867 57.704 55.803 0.056 0.000 0.843 224 Q CB -0.716 28.019 28.738 -0.004 0.000 0.908 224 Q HN 0.758 nan 8.270 nan 0.000 0.420 225 H N -1.879 117.121 119.070 -0.116 0.000 2.390 225 H HA -0.158 4.398 4.556 -0.001 0.000 0.298 225 H C 1.042 176.131 175.328 -0.398 0.000 1.106 225 H CA 1.278 57.163 56.048 -0.273 0.000 1.297 225 H CB 0.040 29.569 29.762 -0.389 0.000 1.375 225 H HN 0.488 nan 8.280 nan 0.000 0.509 226 H N -1.022 118.039 119.070 -0.015 0.000 2.526 226 H HA 0.162 4.718 4.556 -0.000 0.000 0.274 226 H C 0.067 175.049 175.328 -0.576 0.000 0.999 226 H CA -0.016 55.864 56.048 -0.280 0.000 1.157 226 H CB 0.321 29.873 29.762 -0.350 0.000 1.407 226 H HN 0.321 nan 8.280 nan 0.000 0.568 227 H N 0.000 119.112 119.070 0.070 0.000 2.539 227 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 227 H CA 0.000 56.075 56.048 0.044 0.000 1.023 227 H CB 0.000 29.786 29.762 0.041 0.000 1.292 227 H HN 0.000 nan 8.280 nan 0.000 0.496