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 3bew_1_D DATA FIRST_RESID 1 DATA SEQUENCE ELHTLRYIRT AMTDPGPGLP WFVDVGYVDG ELFMHYNSTA RRAVPRTEWI DATA SEQUENCE AANTDQQYWD RETQIVQGSE QINRENLDIL RRRYNQTGGS HTVQWMSGcD DATA SEQUENCE ILEDGTIRGY HQAAYDGRDF VAFDKGTMTL TAAVPEAVPT KRKWEEGGYA DATA SEQUENCE EGLKQYLEET cVEWLRRYVE YGKAELGRRE RPEVRVWGKE ADGILTLScR DATA SEQUENCE AHGFYPRPIV VSWLKDGAVR GQDAQSGGIV PNGDGTYHTW VTIDAQPGDG DATA SEQUENCE DKYQcRVEHA SLPQPGLYSW R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.320 176.600 -0.467 0.000 1.382 1 E CA 0.000 56.250 56.400 -0.249 0.000 0.976 1 E CB 0.000 29.564 29.700 -0.227 0.000 0.812 2 L N 3.847 124.865 121.223 -0.342 0.000 2.540 2 L HA 0.033 4.371 4.340 -0.004 0.000 0.276 2 L C -0.001 176.580 176.870 -0.481 0.000 1.212 2 L CA 1.244 55.916 54.840 -0.281 0.000 0.893 2 L CB -0.401 41.581 42.059 -0.129 0.000 1.138 2 L HN 0.455 nan 8.230 nan 0.000 0.491 3 H N 1.684 120.775 119.070 0.035 0.000 2.851 3 H HA 0.531 5.085 4.556 -0.004 0.000 0.372 3 H C -0.171 175.203 175.328 0.077 0.000 1.158 3 H CA -0.652 55.423 56.048 0.044 0.000 1.159 3 H CB 2.251 32.027 29.762 0.022 0.000 1.757 3 H HN 0.536 nan 8.280 nan 0.000 0.546 4 T N 0.076 114.767 114.554 0.227 0.000 2.916 4 T HA 0.474 4.822 4.350 -0.004 0.000 0.298 4 T C -1.000 173.819 174.700 0.200 0.000 1.031 4 T CA -0.884 61.334 62.100 0.197 0.000 0.993 4 T CB 1.711 70.670 68.868 0.151 0.000 1.045 4 T HN 0.228 nan 8.240 nan 0.000 0.454 5 L N 2.649 124.011 121.223 0.232 0.000 2.313 5 L HA 0.769 5.107 4.340 -0.004 0.000 0.283 5 L C -0.756 176.285 176.870 0.285 0.000 1.013 5 L CA -0.566 54.425 54.840 0.252 0.000 0.816 5 L CB 1.179 43.435 42.059 0.328 0.000 1.236 5 L HN 0.700 nan 8.230 nan 0.000 0.419 6 R N 4.665 125.307 120.500 0.238 0.000 2.575 6 R HA 0.405 4.743 4.340 -0.004 0.000 0.293 6 R C -1.756 174.661 176.300 0.196 0.000 0.983 6 R CA -0.567 55.687 56.100 0.256 0.000 0.887 6 R CB 1.856 32.256 30.300 0.167 0.000 1.184 6 R HN 0.549 nan 8.270 nan 0.000 0.445 7 Y N 2.345 122.846 120.300 0.335 0.000 2.341 7 Y HA 0.509 5.057 4.550 -0.004 0.000 0.338 7 Y C 0.380 176.421 175.900 0.235 0.000 0.965 7 Y CA -0.483 57.785 58.100 0.281 0.000 1.108 7 Y CB 1.801 40.402 38.460 0.236 0.000 1.180 7 Y HN 0.360 nan 8.280 nan 0.000 0.458 8 I N 5.197 125.966 120.570 0.331 0.000 2.439 8 I HA 0.420 4.588 4.170 -0.004 0.000 0.283 8 I C -0.971 175.236 176.117 0.150 0.000 1.023 8 I CA -0.860 60.584 61.300 0.240 0.000 1.100 8 I CB 1.333 39.472 38.000 0.230 0.000 1.238 8 I HN 0.474 nan 8.210 nan 0.000 0.445 9 R N 3.576 124.164 120.500 0.147 0.000 2.562 9 R HA 0.674 5.012 4.340 -0.004 0.000 0.298 9 R C -0.988 175.337 176.300 0.041 0.000 0.961 9 R CA -0.642 55.482 56.100 0.039 0.000 0.881 9 R CB 1.945 32.381 30.300 0.227 0.000 1.159 9 R HN 0.389 nan 8.270 nan 0.000 0.450 10 T N 0.889 115.360 114.554 -0.139 0.000 2.881 10 T HA 0.716 5.064 4.350 -0.004 0.000 0.291 10 T C -0.926 173.798 174.700 0.039 0.000 0.990 10 T CA -0.797 61.296 62.100 -0.011 0.000 0.976 10 T CB 1.799 70.651 68.868 -0.026 0.000 0.970 10 T HN 0.597 nan 8.240 nan 0.000 0.438 11 A N 5.023 128.034 122.820 0.320 0.000 2.303 11 A HA 0.912 5.230 4.320 -0.004 0.000 0.320 11 A C -0.181 177.658 177.584 0.426 0.000 1.192 11 A CA -0.925 51.461 52.037 0.582 0.000 0.821 11 A CB 0.569 20.015 19.000 0.742 0.000 1.188 11 A HN 0.914 nan 8.150 nan 0.000 0.492 12 M N 1.302 121.192 119.600 0.483 0.000 2.484 12 M HA 0.458 4.936 4.480 -0.004 0.000 0.289 12 M C 0.309 176.772 176.300 0.272 0.000 1.206 12 M CA -0.402 55.076 55.300 0.296 0.000 0.892 12 M CB 1.728 34.441 32.600 0.188 0.000 1.712 12 M HN 0.522 nan 8.290 nan 0.000 0.462 13 T N -3.668 110.975 114.554 0.149 0.000 3.043 13 T HA 0.056 4.404 4.350 -0.004 0.000 0.263 13 T C 0.179 174.913 174.700 0.057 0.000 1.094 13 T CA 1.066 63.208 62.100 0.071 0.000 1.127 13 T CB -0.169 68.739 68.868 0.066 0.000 0.905 13 T HN 0.761 nan 8.240 nan 0.000 0.490 14 D N 1.585 122.023 120.400 0.063 0.000 2.468 14 D HA 0.369 5.007 4.640 -0.004 0.000 0.272 14 D C -1.919 174.415 176.300 0.056 0.000 1.221 14 D CA -2.050 51.974 54.000 0.040 0.000 0.860 14 D CB 1.322 42.118 40.800 -0.006 0.000 1.190 14 D HN -0.010 nan 8.370 nan 0.000 0.509 15 P HA 0.101 nan 4.420 nan 0.000 0.214 15 P C 0.860 178.192 177.300 0.053 0.000 1.163 15 P CA 1.125 64.283 63.100 0.095 0.000 0.883 15 P CB 0.534 32.319 31.700 0.141 0.000 0.788 16 G N -1.564 107.261 108.800 0.042 0.000 2.477 16 G HA2 0.216 4.174 3.960 -0.004 0.000 0.197 16 G HA3 0.216 4.174 3.960 -0.004 0.000 0.197 16 G C -2.267 172.657 174.900 0.042 0.000 1.860 16 G CA -0.267 44.862 45.100 0.049 0.000 0.714 16 G HN 0.050 nan 8.290 nan 0.000 0.782 17 P HA 0.140 nan 4.420 nan 0.000 0.253 17 P C 0.907 178.219 177.300 0.020 0.000 1.159 17 P CA 1.792 64.904 63.100 0.021 0.000 0.779 17 P CB 0.030 31.736 31.700 0.011 0.000 0.745 18 G N 2.335 111.150 108.800 0.025 0.000 2.196 18 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.268 18 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.268 18 G C 0.008 174.922 174.900 0.022 0.000 0.975 18 G CA 0.013 45.125 45.100 0.019 0.000 0.648 18 G HN 0.475 nan 8.290 nan 0.000 0.538 19 L N 1.518 122.761 121.223 0.035 0.000 2.352 19 L HA 0.595 4.933 4.340 -0.004 0.000 0.269 19 L C -1.642 175.265 176.870 0.061 0.000 1.034 19 L CA -2.373 52.488 54.840 0.034 0.000 0.806 19 L CB 1.627 43.704 42.059 0.030 0.000 1.244 19 L HN -0.053 nan 8.230 nan 0.000 0.447 20 P HA 0.038 nan 4.420 nan 0.000 0.284 20 P C 0.032 177.372 177.300 0.067 0.000 1.253 20 P CA -0.528 62.585 63.100 0.021 0.000 0.800 20 P CB 0.736 32.390 31.700 -0.076 0.000 0.961 21 W N 2.932 124.289 121.300 0.095 0.000 2.584 21 W HA 0.123 4.781 4.660 -0.003 0.000 0.264 21 W C -0.974 175.670 176.519 0.208 0.000 1.264 21 W CA -0.064 57.355 57.345 0.124 0.000 1.306 21 W CB -0.484 29.047 29.460 0.117 0.000 1.110 21 W HN 0.122 nan 8.180 nan 0.000 0.606 22 F N 2.768 122.286 119.950 -0.721 0.000 2.507 22 F HA 0.491 5.016 4.527 -0.004 0.000 0.328 22 F C -0.746 174.862 175.800 -0.320 0.000 1.136 22 F CA -1.930 55.694 58.000 -0.627 0.000 0.930 22 F CB 1.221 39.478 39.000 -1.238 0.000 1.166 22 F HN -0.151 nan 8.300 nan 0.000 0.436 23 V N 2.631 122.055 119.914 -0.816 0.000 2.823 23 V HA 0.752 4.869 4.120 -0.004 0.000 0.312 23 V C -1.877 173.781 176.094 -0.726 0.000 1.072 23 V CA -0.458 61.492 62.300 -0.583 0.000 0.937 23 V CB 1.872 33.546 31.823 -0.249 0.000 1.013 23 V HN 0.747 nan 8.190 nan 0.000 0.430 24 D N 2.909 123.054 120.400 -0.425 0.000 2.788 24 D HA 0.641 5.278 4.640 -0.004 0.000 0.247 24 D C -0.929 175.312 176.300 -0.098 0.000 1.236 24 D CA -0.183 53.689 54.000 -0.213 0.000 0.898 24 D CB 2.027 42.764 40.800 -0.104 0.000 1.401 24 D HN 0.963 nan 8.370 nan 0.000 0.549 25 V N 1.416 121.331 119.914 0.002 0.000 2.531 25 V HA 0.966 5.084 4.120 -0.004 0.000 0.301 25 V C 0.648 176.715 176.094 -0.045 0.000 1.034 25 V CA -0.976 61.300 62.300 -0.039 0.000 0.865 25 V CB 1.486 33.295 31.823 -0.022 0.000 0.995 25 V HN 0.549 nan 8.190 nan 0.000 0.424 26 G N 2.803 111.441 108.800 -0.269 0.000 2.371 26 G HA2 0.673 4.630 3.960 -0.004 0.000 0.326 26 G HA3 0.673 4.630 3.960 -0.004 0.000 0.326 26 G C -1.647 173.131 174.900 -0.203 0.000 1.127 26 G CA -0.530 44.327 45.100 -0.405 0.000 0.885 26 G HN 0.610 nan 8.290 nan 0.000 0.477 27 Y N 0.344 120.719 120.300 0.126 0.000 2.425 27 Y HA 0.513 5.061 4.550 -0.003 0.000 0.344 27 Y C -0.134 175.878 175.900 0.186 0.000 0.969 27 Y CA -0.849 57.400 58.100 0.249 0.000 1.052 27 Y CB 2.819 41.364 38.460 0.141 0.000 1.215 27 Y HN 0.357 nan 8.280 nan 0.000 0.451 28 V N 2.950 123.034 119.914 0.283 0.000 2.448 28 V HA 0.240 4.358 4.120 -0.004 0.000 0.295 28 V C -0.722 175.510 176.094 0.230 0.000 1.025 28 V CA -1.143 61.222 62.300 0.109 0.000 0.859 28 V CB 1.463 33.223 31.823 -0.105 0.000 0.988 28 V HN 0.867 nan 8.190 nan 0.000 0.431 29 D N 4.485 125.010 120.400 0.208 0.000 2.692 29 D HA -0.199 4.439 4.640 -0.004 0.000 0.233 29 D C 1.384 177.839 176.300 0.258 0.000 1.172 29 D CA 1.801 55.936 54.000 0.225 0.000 0.636 29 D CB -1.004 39.945 40.800 0.248 0.000 1.028 29 D HN 1.370 nan 8.370 nan 0.000 0.419 30 G N -0.925 108.032 108.800 0.262 0.000 2.189 30 G HA2 -0.353 3.605 3.960 -0.004 0.000 0.267 30 G HA3 -0.353 3.605 3.960 -0.004 0.000 0.267 30 G C 0.082 175.274 174.900 0.485 0.000 0.975 30 G CA 0.479 45.756 45.100 0.296 0.000 0.644 30 G HN 0.426 nan 8.290 nan 0.000 0.537 31 E N 0.055 120.537 120.200 0.471 0.000 2.134 31 E HA 0.433 4.781 4.350 -0.004 0.000 0.278 31 E C 0.212 176.999 176.600 0.311 0.000 0.959 31 E CA -0.973 55.675 56.400 0.414 0.000 0.783 31 E CB 1.608 31.553 29.700 0.408 0.000 1.095 31 E HN 0.303 nan 8.360 nan 0.000 0.399 32 L N 5.200 126.482 121.223 0.098 0.000 2.562 32 L HA -0.032 4.306 4.340 -0.004 0.000 0.271 32 L C 0.271 177.089 176.870 -0.087 0.000 1.167 32 L CA 0.719 55.403 54.840 -0.260 0.000 0.917 32 L CB -0.278 41.579 42.059 -0.336 0.000 1.187 32 L HN 0.546 nan 8.230 nan 0.000 0.482 33 F N 4.258 124.031 119.950 -0.294 0.000 2.778 33 F HA 0.465 4.990 4.527 -0.004 0.000 0.314 33 F C -0.237 175.450 175.800 -0.188 0.000 1.073 33 F CA -0.436 57.383 58.000 -0.303 0.000 1.218 33 F CB -0.170 38.645 39.000 -0.307 0.000 1.037 33 F HN 0.400 nan 8.300 nan 0.000 0.594 34 M N 0.591 119.677 119.600 -0.857 0.000 2.593 34 M HA 0.540 5.018 4.480 -0.004 0.000 0.290 34 M C -1.556 174.601 176.300 -0.238 0.000 1.244 34 M CA -0.581 54.413 55.300 -0.511 0.000 0.857 34 M CB 1.879 34.217 32.600 -0.436 0.000 1.738 34 M HN 0.180 nan 8.290 nan 0.000 0.461 35 H N 0.572 119.514 119.070 -0.215 0.000 2.954 35 H HA 0.512 5.066 4.556 -0.003 0.000 0.361 35 H C -2.592 172.728 175.328 -0.013 0.000 1.122 35 H CA -0.445 55.519 56.048 -0.141 0.000 1.217 35 H CB 1.808 31.450 29.762 -0.201 0.000 1.776 35 H HN 0.939 nan 8.280 nan 0.000 0.533 36 Y N 5.038 124.827 120.300 -0.851 0.000 2.504 36 Y HA 0.331 4.879 4.550 -0.003 0.000 0.344 36 Y C -1.505 173.924 175.900 -0.784 0.000 1.023 36 Y CA -0.576 57.149 58.100 -0.625 0.000 1.020 36 Y CB 1.496 39.819 38.460 -0.229 0.000 1.282 36 Y HN 0.910 nan 8.280 nan 0.000 0.454 37 N N -0.272 117.880 118.700 -0.915 0.000 2.972 37 N HA 0.261 4.999 4.740 -0.004 0.000 0.262 37 N C -0.760 174.366 175.510 -0.639 0.000 1.478 37 N CA -0.291 52.434 53.050 -0.542 0.000 0.841 37 N CB 1.148 39.466 38.487 -0.283 0.000 1.512 37 N HN 0.383 nan 8.380 nan 0.000 0.548 38 S N -2.341 113.154 115.700 -0.343 0.000 2.603 38 S HA 0.058 4.526 4.470 -0.004 0.000 0.220 38 S C 0.749 175.246 174.600 -0.172 0.000 0.967 38 S CA 0.653 58.687 58.200 -0.278 0.000 0.920 38 S CB -0.578 62.294 63.200 -0.547 0.000 0.773 38 S HN 0.626 nan 8.310 nan 0.000 0.529 39 T N 2.303 116.753 114.554 -0.173 0.000 2.925 39 T HA 0.322 4.669 4.350 -0.004 0.000 0.245 39 T C 2.277 176.899 174.700 -0.130 0.000 1.025 39 T CA 0.811 62.854 62.100 -0.095 0.000 1.149 39 T CB -0.620 68.214 68.868 -0.057 0.000 0.866 39 T HN 0.508 nan 8.240 nan 0.000 0.437 40 A N 1.533 124.240 122.820 -0.188 0.000 1.908 40 A HA -0.085 4.233 4.320 -0.004 0.000 0.218 40 A C 1.162 178.613 177.584 -0.223 0.000 1.181 40 A CA 1.296 53.221 52.037 -0.188 0.000 0.627 40 A CB -0.473 18.413 19.000 -0.191 0.000 0.818 40 A HN 0.571 nan 8.150 nan 0.000 0.445 41 R N -2.124 118.140 120.500 -0.394 0.000 3.525 41 R HA -0.178 4.160 4.340 -0.004 0.000 0.276 41 R C -0.267 175.948 176.300 -0.143 0.000 1.116 41 R CA 1.107 57.027 56.100 -0.299 0.000 0.745 41 R CB -1.754 28.512 30.300 -0.056 0.000 1.185 41 R HN 0.544 nan 8.270 nan 0.000 0.454 42 R N 0.273 120.603 120.500 -0.282 0.000 2.522 42 R HA 0.515 4.852 4.340 -0.004 0.000 0.283 42 R C -1.145 175.192 176.300 0.062 0.000 1.074 42 R CA 0.118 56.207 56.100 -0.018 0.000 0.925 42 R CB 1.594 31.860 30.300 -0.057 0.000 1.205 42 R HN 0.256 nan 8.270 nan 0.000 0.436 43 A N 3.210 126.209 122.820 0.298 0.000 2.409 43 A HA 0.543 4.861 4.320 -0.004 0.000 0.267 43 A C -0.735 176.856 177.584 0.012 0.000 1.127 43 A CA -0.273 51.936 52.037 0.286 0.000 0.795 43 A CB 0.739 19.980 19.000 0.401 0.000 1.061 43 A HN 0.483 nan 8.150 nan 0.000 0.502 44 V N 5.247 125.013 119.914 -0.247 0.000 2.841 44 V HA 0.587 4.705 4.120 -0.004 0.000 0.310 44 V C -2.387 173.176 176.094 -0.886 0.000 1.090 44 V CA -1.923 59.996 62.300 -0.635 0.000 0.930 44 V CB 2.808 34.441 31.823 -0.316 0.000 1.014 44 V HN 0.865 nan 8.190 nan 0.000 0.425 45 P HA 0.366 nan 4.420 nan 0.000 0.274 45 P C -0.644 176.405 177.300 -0.418 0.000 1.231 45 P CA -0.279 62.384 63.100 -0.728 0.000 0.790 45 P CB 0.986 32.351 31.700 -0.558 0.000 0.951 46 R N -0.188 120.115 120.500 -0.330 0.000 2.531 46 R HA 0.181 4.518 4.340 -0.004 0.000 0.316 46 R C 0.603 176.726 176.300 -0.295 0.000 0.955 46 R CA 0.389 56.315 56.100 -0.290 0.000 1.120 46 R CB 0.101 30.240 30.300 -0.268 0.000 1.361 46 R HN 0.624 nan 8.270 nan 0.000 0.534 47 T N -2.497 111.814 114.554 -0.406 0.000 2.942 47 T HA 0.360 4.707 4.350 -0.004 0.000 0.289 47 T C 1.014 175.476 174.700 -0.397 0.000 1.044 47 T CA -0.734 61.068 62.100 -0.497 0.000 1.023 47 T CB 2.421 70.675 68.868 -1.024 0.000 1.123 47 T HN -0.196 nan 8.240 nan 0.000 0.512 48 E N 0.827 120.878 120.200 -0.249 0.000 2.077 48 E HA -0.112 4.236 4.350 -0.004 0.000 0.193 48 E C 1.998 178.578 176.600 -0.034 0.000 0.989 48 E CA 1.632 57.970 56.400 -0.103 0.000 0.800 48 E CB -0.223 29.471 29.700 -0.009 0.000 0.746 48 E HN 0.934 nan 8.360 nan 0.000 0.452 49 W N 0.520 121.856 121.300 0.060 0.000 2.402 49 W HA -0.065 4.593 4.660 -0.004 0.000 0.286 49 W C 1.791 178.378 176.519 0.112 0.000 1.221 49 W CA 0.086 57.479 57.345 0.080 0.000 1.257 49 W CB -0.779 28.743 29.460 0.103 0.000 1.120 49 W HN -0.043 nan 8.180 nan 0.000 0.551 50 I N 2.399 122.942 120.570 -0.045 0.000 2.439 50 I HA -0.064 4.104 4.170 -0.004 0.000 0.251 50 I C 2.758 178.965 176.117 0.151 0.000 1.139 50 I CA 1.656 63.057 61.300 0.168 0.000 1.438 50 I CB -0.741 37.304 38.000 0.075 0.000 1.085 50 I HN -0.005 nan 8.210 nan 0.000 0.427 51 A N 0.210 123.055 122.820 0.041 0.000 1.933 51 A HA -0.083 4.235 4.320 -0.004 0.000 0.218 51 A C 2.442 180.063 177.584 0.062 0.000 1.175 51 A CA 1.711 53.781 52.037 0.056 0.000 0.628 51 A CB -1.053 17.919 19.000 -0.045 0.000 0.814 51 A HN 0.457 nan 8.150 nan 0.000 0.444 52 A N -0.548 122.295 122.820 0.038 0.000 2.016 52 A HA -0.018 4.300 4.320 -0.004 0.000 0.217 52 A C 1.472 179.026 177.584 -0.050 0.000 1.162 52 A CA 1.042 53.087 52.037 0.013 0.000 0.662 52 A CB -0.233 18.788 19.000 0.036 0.000 0.812 52 A HN 0.500 nan 8.150 nan 0.000 0.450 53 N N 0.692 119.308 118.700 -0.140 0.000 2.279 53 N HA 0.066 4.803 4.740 -0.004 0.000 0.226 53 N C -0.433 174.869 175.510 -0.347 0.000 1.126 53 N CA 0.855 53.643 53.050 -0.436 0.000 0.846 53 N CB 0.596 38.401 38.487 -1.138 0.000 1.050 53 N HN 0.608 nan 8.380 nan 0.000 0.502 54 T N -2.179 112.310 114.554 -0.110 0.000 2.923 54 T HA 0.423 4.771 4.350 -0.004 0.000 0.311 54 T C -0.660 174.085 174.700 0.076 0.000 1.183 54 T CA -0.937 61.115 62.100 -0.081 0.000 1.020 54 T CB 2.401 71.086 68.868 -0.305 0.000 1.165 54 T HN -0.025 nan 8.240 nan 0.000 0.482 55 D N 1.006 121.466 120.400 0.100 0.000 2.539 55 D HA 0.301 4.939 4.640 -0.004 0.000 0.280 55 D C 1.290 177.740 176.300 0.250 0.000 1.208 55 D CA -0.709 53.383 54.000 0.153 0.000 1.088 55 D CB 0.425 41.294 40.800 0.115 0.000 1.149 55 D HN 0.356 nan 8.370 nan 0.000 0.596 56 Q N -1.070 118.859 119.800 0.216 0.000 2.224 56 Q HA -0.159 4.179 4.340 -0.004 0.000 0.203 56 Q C 1.898 178.019 176.000 0.202 0.000 0.970 56 Q CA 1.299 57.247 55.803 0.242 0.000 0.865 56 Q CB -0.226 28.605 28.738 0.156 0.000 0.922 56 Q HN 0.700 nan 8.270 nan 0.000 0.445 57 Q N -0.148 119.740 119.800 0.146 0.000 2.084 57 Q HA -0.221 4.117 4.340 -0.004 0.000 0.202 57 Q C 1.819 177.863 176.000 0.073 0.000 0.978 57 Q CA 1.617 57.480 55.803 0.100 0.000 0.844 57 Q CB -0.716 28.074 28.738 0.088 0.000 0.898 57 Q HN 0.428 nan 8.270 nan 0.000 0.426 58 Y N -0.487 119.762 120.300 -0.084 0.000 2.114 58 Y HA -0.202 4.346 4.550 -0.003 0.000 0.284 58 Y C 1.385 177.088 175.900 -0.330 0.000 1.143 58 Y CA 2.060 59.992 58.100 -0.281 0.000 1.135 58 Y CB -0.408 37.786 38.460 -0.444 0.000 0.980 58 Y HN 0.251 nan 8.280 nan 0.000 0.499 59 W N 0.778 122.252 121.300 0.289 0.000 2.595 59 W HA -0.099 4.559 4.660 -0.003 0.000 0.257 59 W C 1.856 178.398 176.519 0.038 0.000 1.267 59 W CA 0.547 57.986 57.345 0.156 0.000 1.300 59 W CB -0.048 29.511 29.460 0.164 0.000 1.120 59 W HN 0.118 nan 8.180 nan 0.000 0.618 60 D N -0.227 120.286 120.400 0.188 0.000 2.149 60 D HA -0.100 4.538 4.640 -0.004 0.000 0.201 60 D C 2.076 178.379 176.300 0.006 0.000 0.972 60 D CA 0.974 55.031 54.000 0.096 0.000 0.835 60 D CB -0.350 40.494 40.800 0.072 0.000 0.966 60 D HN 0.154 nan 8.370 nan 0.000 0.476 61 R N 0.703 121.156 120.500 -0.078 0.000 2.070 61 R HA -0.107 4.231 4.340 -0.004 0.000 0.232 61 R C 1.981 178.153 176.300 -0.212 0.000 1.138 61 R CA 1.042 57.040 56.100 -0.170 0.000 0.936 61 R CB 0.091 30.230 30.300 -0.268 0.000 0.839 61 R HN 0.036 nan 8.270 nan 0.000 0.429 62 E N -0.170 119.851 120.200 -0.299 0.000 2.118 62 E HA -0.164 4.183 4.350 -0.004 0.000 0.195 62 E C 1.934 178.474 176.600 -0.101 0.000 0.992 62 E CA 1.597 57.849 56.400 -0.248 0.000 0.804 62 E CB -0.370 29.205 29.700 -0.209 0.000 0.741 62 E HN 0.372 nan 8.360 nan 0.000 0.458 63 T N 1.774 116.339 114.554 0.019 0.000 2.746 63 T HA -0.130 4.218 4.350 -0.004 0.000 0.267 63 T C 1.802 176.486 174.700 -0.027 0.000 1.039 63 T CA 1.060 63.205 62.100 0.075 0.000 1.142 63 T CB -0.015 68.944 68.868 0.152 0.000 0.866 63 T HN 0.129 nan 8.240 nan 0.000 0.444 64 Q N 0.418 120.185 119.800 -0.055 0.000 2.079 64 Q HA 0.082 4.420 4.340 -0.004 0.000 0.200 64 Q C 2.471 178.384 176.000 -0.145 0.000 0.974 64 Q CA 0.944 56.699 55.803 -0.080 0.000 0.840 64 Q CB -0.429 28.268 28.738 -0.068 0.000 0.898 64 Q HN 0.527 nan 8.270 nan 0.000 0.430 65 I N 0.249 120.707 120.570 -0.186 0.000 2.179 65 I HA -0.226 3.942 4.170 -0.004 0.000 0.242 65 I C 2.228 178.171 176.117 -0.290 0.000 1.088 65 I CA 0.974 62.132 61.300 -0.237 0.000 1.357 65 I CB -0.201 37.639 38.000 -0.267 0.000 1.051 65 I HN -0.015 nan 8.210 nan 0.000 0.409 66 V N 0.169 119.872 119.914 -0.352 0.000 2.591 66 V HA -0.215 3.902 4.120 -0.004 0.000 0.249 66 V C 2.337 178.033 176.094 -0.663 0.000 1.053 66 V CA 1.351 63.324 62.300 -0.546 0.000 1.068 66 V CB -0.586 30.806 31.823 -0.718 0.000 0.689 66 V HN 0.444 nan 8.190 nan 0.000 0.462 67 Q N 0.251 119.786 119.800 -0.441 0.000 2.096 67 Q HA -0.166 4.172 4.340 -0.004 0.000 0.204 67 Q C 2.382 178.268 176.000 -0.189 0.000 0.982 67 Q CA 1.801 57.489 55.803 -0.193 0.000 0.850 67 Q CB -0.493 28.229 28.738 -0.027 0.000 0.901 67 Q HN 0.716 nan 8.270 nan 0.000 0.422 68 G N -0.071 108.612 108.800 -0.196 0.000 2.408 68 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.217 68 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.217 68 G C 1.427 176.192 174.900 -0.226 0.000 1.150 68 G CA 0.915 45.908 45.100 -0.178 0.000 0.776 68 G HN 0.337 nan 8.290 nan 0.000 0.542 69 S N -0.032 115.494 115.700 -0.289 0.000 2.368 69 S HA -0.143 4.325 4.470 -0.004 0.000 0.225 69 S C 2.170 176.487 174.600 -0.472 0.000 1.030 69 S CA 1.876 59.891 58.200 -0.308 0.000 0.999 69 S CB -0.329 62.722 63.200 -0.249 0.000 0.844 69 S HN 0.590 nan 8.310 nan 0.000 0.459 70 E N 0.086 119.887 120.200 -0.664 0.000 2.023 70 E HA -0.266 4.082 4.350 -0.004 0.000 0.196 70 E C 2.236 178.626 176.600 -0.350 0.000 1.003 70 E CA 1.643 57.450 56.400 -0.988 0.000 0.809 70 E CB -0.387 28.952 29.700 -0.601 0.000 0.755 70 E HN 0.525 nan 8.360 nan 0.000 0.449 71 Q N 0.531 120.234 119.800 -0.162 0.000 2.096 71 Q HA -0.163 4.175 4.340 -0.004 0.000 0.204 71 Q C 2.047 178.022 176.000 -0.041 0.000 0.982 71 Q CA 1.498 57.279 55.803 -0.037 0.000 0.850 71 Q CB -0.295 28.422 28.738 -0.035 0.000 0.901 71 Q HN 0.374 nan 8.270 nan 0.000 0.422 72 I N 0.958 121.473 120.570 -0.091 0.000 2.264 72 I HA -0.253 3.915 4.170 -0.004 0.000 0.248 72 I C 1.688 177.817 176.117 0.019 0.000 1.111 72 I CA 1.398 62.669 61.300 -0.048 0.000 1.382 72 I CB -1.196 36.750 38.000 -0.091 0.000 1.060 72 I HN 0.387 nan 8.210 nan 0.000 0.418 73 N N 0.153 118.854 118.700 0.001 0.000 2.416 73 N HA -0.099 4.639 4.740 -0.004 0.000 0.177 73 N C 1.940 177.574 175.510 0.207 0.000 1.036 73 N CA 0.260 53.398 53.050 0.147 0.000 0.901 73 N CB 0.107 38.710 38.487 0.192 0.000 0.976 73 N HN 0.388 nan 8.380 nan 0.000 0.444 74 R N 1.640 122.245 120.500 0.176 0.000 2.075 74 R HA -0.090 4.248 4.340 -0.004 0.000 0.232 74 R C 1.505 177.800 176.300 -0.008 0.000 1.126 74 R CA 1.310 57.422 56.100 0.019 0.000 0.963 74 R CB 0.136 30.421 30.300 -0.026 0.000 0.858 74 R HN 0.209 nan 8.270 nan 0.000 0.435 75 E N 0.048 120.260 120.200 0.019 0.000 2.077 75 E HA -0.161 4.186 4.350 -0.004 0.000 0.193 75 E C 1.826 178.446 176.600 0.033 0.000 0.989 75 E CA 1.295 57.705 56.400 0.017 0.000 0.800 75 E CB -0.043 29.671 29.700 0.023 0.000 0.746 75 E HN 0.347 nan 8.360 nan 0.000 0.452 76 N N 0.688 119.429 118.700 0.069 0.000 2.104 76 N HA -0.171 4.567 4.740 -0.004 0.000 0.190 76 N C 1.882 177.402 175.510 0.015 0.000 1.024 76 N CA 0.931 54.023 53.050 0.070 0.000 0.853 76 N CB -0.291 38.288 38.487 0.153 0.000 1.008 76 N HN 0.151 nan 8.380 nan 0.000 0.424 77 L N 1.084 122.337 121.223 0.051 0.000 2.017 77 L HA -0.172 4.165 4.340 -0.004 0.000 0.208 77 L C 1.844 178.713 176.870 -0.003 0.000 1.073 77 L CA 1.223 56.091 54.840 0.047 0.000 0.745 77 L CB -0.329 41.770 42.059 0.066 0.000 0.894 77 L HN 0.115 nan 8.230 nan 0.000 0.432 78 D N -0.016 120.376 120.400 -0.013 0.000 2.117 78 D HA -0.162 4.476 4.640 -0.004 0.000 0.197 78 D C 2.259 178.547 176.300 -0.019 0.000 0.987 78 D CA 1.442 55.431 54.000 -0.018 0.000 0.829 78 D CB 0.042 40.830 40.800 -0.020 0.000 0.961 78 D HN 0.363 nan 8.370 nan 0.000 0.460 79 I N 0.838 121.398 120.570 -0.018 0.000 2.193 79 I HA -0.204 3.964 4.170 -0.004 0.000 0.240 79 I C 2.524 178.615 176.117 -0.043 0.000 1.084 79 I CA 0.635 61.928 61.300 -0.012 0.000 1.365 79 I CB -0.158 37.851 38.000 0.016 0.000 1.064 79 I HN -0.055 nan 8.210 nan 0.000 0.410 80 L N 0.135 121.281 121.223 -0.130 0.000 2.141 80 L HA -0.162 4.176 4.340 -0.004 0.000 0.209 80 L C 2.742 179.526 176.870 -0.143 0.000 1.094 80 L CA 1.151 55.838 54.840 -0.254 0.000 0.763 80 L CB -0.620 40.971 42.059 -0.780 0.000 0.908 80 L HN 0.217 nan 8.230 nan 0.000 0.437 81 R N -0.071 120.364 120.500 -0.108 0.000 2.083 81 R HA -0.162 4.176 4.340 -0.004 0.000 0.237 81 R C 2.486 178.801 176.300 0.025 0.000 1.137 81 R CA 1.449 57.524 56.100 -0.042 0.000 0.951 81 R CB -0.168 30.104 30.300 -0.048 0.000 0.851 81 R HN 0.321 nan 8.270 nan 0.000 0.434 82 R N -0.021 120.485 120.500 0.010 0.000 2.075 82 R HA -0.057 4.281 4.340 -0.004 0.000 0.232 82 R C 2.282 178.593 176.300 0.018 0.000 1.126 82 R CA 1.146 57.256 56.100 0.017 0.000 0.963 82 R CB -0.108 30.196 30.300 0.007 0.000 0.858 82 R HN 0.200 nan 8.270 nan 0.000 0.435 83 R N -0.791 119.715 120.500 0.010 0.000 2.152 83 R HA -0.133 4.205 4.340 -0.004 0.000 0.232 83 R C 1.126 177.361 176.300 -0.108 0.000 1.117 83 R CA 1.177 57.248 56.100 -0.048 0.000 0.981 83 R CB -0.031 30.232 30.300 -0.062 0.000 0.870 83 R HN 0.304 nan 8.270 nan 0.000 0.451 84 Y N 0.457 120.748 120.300 -0.015 0.000 2.457 84 Y HA 0.120 4.668 4.550 -0.003 0.000 0.263 84 Y C 0.341 176.258 175.900 0.029 0.000 1.164 84 Y CA -0.220 57.898 58.100 0.031 0.000 1.274 84 Y CB 0.257 38.767 38.460 0.083 0.000 1.097 84 Y HN 0.077 nan 8.280 nan 0.000 0.523 85 N N 0.290 119.056 118.700 0.110 0.000 2.800 85 N HA -0.225 4.513 4.740 -0.004 0.000 0.250 85 N C -0.496 175.066 175.510 0.087 0.000 1.078 85 N CA 0.846 53.943 53.050 0.078 0.000 0.804 85 N CB -1.284 37.242 38.487 0.065 0.000 1.135 85 N HN 0.485 nan 8.380 nan 0.000 0.565 86 Q N 0.068 119.924 119.800 0.092 0.000 2.205 86 Q HA 0.597 4.935 4.340 -0.004 0.000 0.249 86 Q C -0.075 175.962 176.000 0.061 0.000 0.948 86 Q CA -0.044 55.807 55.803 0.079 0.000 0.895 86 Q CB 1.321 30.070 28.738 0.018 0.000 1.249 86 Q HN 0.083 nan 8.270 nan 0.000 0.458 87 T N 0.237 114.843 114.554 0.086 0.000 2.912 87 T HA 0.615 4.962 4.350 -0.004 0.000 0.299 87 T C 0.161 174.921 174.700 0.100 0.000 1.052 87 T CA -0.233 61.910 62.100 0.072 0.000 0.996 87 T CB 1.535 70.434 68.868 0.051 0.000 1.070 87 T HN 0.922 nan 8.240 nan 0.000 0.465 88 G N 1.816 110.666 108.800 0.084 0.000 2.582 88 G HA2 0.217 4.175 3.960 -0.004 0.000 0.300 88 G HA3 0.217 4.175 3.960 -0.004 0.000 0.300 88 G C 0.633 175.617 174.900 0.140 0.000 1.300 88 G CA 0.469 45.618 45.100 0.083 0.000 0.959 88 G HN 2.247 nan 8.290 nan 0.000 0.548 89 G N -2.168 106.670 108.800 0.064 0.000 2.693 89 G HA2 0.252 4.209 3.960 -0.004 0.000 0.226 89 G HA3 0.252 4.209 3.960 -0.004 0.000 0.226 89 G C 0.333 175.168 174.900 -0.108 0.000 1.354 89 G CA 1.038 46.128 45.100 -0.017 0.000 0.873 89 G HN 2.377 nan 8.290 nan 0.000 0.562 90 S N 0.676 116.154 115.700 -0.371 0.000 2.461 90 S HA 0.690 5.158 4.470 -0.004 0.000 0.322 90 S C -0.284 173.905 174.600 -0.686 0.000 1.063 90 S CA -0.386 57.601 58.200 -0.356 0.000 1.120 90 S CB 0.024 63.077 63.200 -0.245 0.000 0.968 90 S HN 0.808 nan 8.310 nan 0.000 0.467 91 H N 1.772 120.810 119.070 -0.055 0.000 3.016 91 H HA 0.546 5.100 4.556 -0.004 0.000 0.362 91 H C -0.603 174.693 175.328 -0.054 0.000 1.233 91 H CA -0.649 55.325 56.048 -0.123 0.000 1.124 91 H CB 1.853 31.568 29.762 -0.079 0.000 1.850 91 H HN 0.660 nan 8.280 nan 0.000 0.549 92 T N -1.220 113.342 114.554 0.012 0.000 2.952 92 T HA 0.527 4.875 4.350 -0.004 0.000 0.305 92 T C -0.718 174.044 174.700 0.103 0.000 1.064 92 T CA -0.755 61.384 62.100 0.065 0.000 1.008 92 T CB 1.322 70.193 68.868 0.004 0.000 1.078 92 T HN 0.217 nan 8.240 nan 0.000 0.459 93 V N 3.041 123.062 119.914 0.179 0.000 2.435 93 V HA 0.514 4.632 4.120 -0.004 0.000 0.290 93 V C -0.232 175.917 176.094 0.090 0.000 1.030 93 V CA -0.692 61.680 62.300 0.120 0.000 0.881 93 V CB 1.517 33.421 31.823 0.135 0.000 0.983 93 V HN 0.951 nan 8.190 nan 0.000 0.445 94 Q N 3.181 122.960 119.800 -0.036 0.000 2.340 94 Q HA 0.479 4.816 4.340 -0.004 0.000 0.268 94 Q C -1.659 174.282 176.000 -0.099 0.000 1.031 94 Q CA -0.340 55.463 55.803 0.001 0.000 0.804 94 Q CB 2.732 31.464 28.738 -0.010 0.000 1.286 94 Q HN 0.742 nan 8.270 nan 0.000 0.448 95 W N 3.454 124.799 121.300 0.074 0.000 2.619 95 W HA 0.485 5.142 4.660 -0.004 0.000 0.327 95 W C -0.546 176.006 176.519 0.056 0.000 1.027 95 W CA -0.582 56.791 57.345 0.046 0.000 1.233 95 W CB 1.793 31.293 29.460 0.066 0.000 1.370 95 W HN 0.273 nan 8.180 nan 0.000 0.453 96 M N 3.786 123.591 119.600 0.342 0.000 2.311 96 M HA 0.607 5.085 4.480 -0.004 0.000 0.325 96 M C -1.100 175.404 176.300 0.339 0.000 1.061 96 M CA 0.073 55.543 55.300 0.282 0.000 0.957 96 M CB 1.776 34.481 32.600 0.176 0.000 1.646 96 M HN 0.347 nan 8.290 nan 0.000 0.434 97 S N 2.059 117.994 115.700 0.391 0.000 2.541 97 S HA 0.993 5.461 4.470 -0.004 0.000 0.271 97 S C -0.445 174.479 174.600 0.540 0.000 1.133 97 S CA -0.249 58.247 58.200 0.493 0.000 0.876 97 S CB 2.225 65.719 63.200 0.489 0.000 1.105 97 S HN 1.113 nan 8.310 nan 0.000 0.470 98 G N 0.136 109.285 108.800 0.582 0.000 2.333 98 G HA2 0.471 4.429 3.960 -0.004 0.000 0.288 98 G HA3 0.471 4.429 3.960 -0.004 0.000 0.288 98 G C -1.257 173.943 174.900 0.500 0.000 1.286 98 G CA 0.046 45.476 45.100 0.550 0.000 0.865 98 G HN 1.554 nan 8.290 nan 0.000 0.506 99 c N -1.321 117.528 118.600 0.414 0.000 3.241 99 c HA 0.895 5.462 4.570 -0.004 0.000 0.312 99 c C -1.648 172.631 174.090 0.316 0.000 1.350 99 c CA -1.169 55.353 56.329 0.322 0.000 1.415 99 c CB 1.617 44.231 42.510 0.173 0.000 1.770 99 c HN 0.759 nan 8.230 nan 0.000 0.466 100 D N 0.751 121.310 120.400 0.265 0.000 2.498 100 D HA 0.672 5.310 4.640 -0.004 0.000 0.247 100 D C -0.753 175.628 176.300 0.136 0.000 1.070 100 D CA -0.054 54.079 54.000 0.221 0.000 0.842 100 D CB 1.782 42.738 40.800 0.259 0.000 1.361 100 D HN 0.624 nan 8.370 nan 0.000 0.484 101 I N 2.272 122.916 120.570 0.123 0.000 2.339 101 I HA 0.272 4.440 4.170 -0.004 0.000 0.290 101 I C -0.052 176.093 176.117 0.047 0.000 0.994 101 I CA -0.701 60.649 61.300 0.083 0.000 1.191 101 I CB 1.273 39.336 38.000 0.104 0.000 1.343 101 I HN 0.100 nan 8.210 nan 0.000 0.458 102 L N 5.788 127.027 121.223 0.027 0.000 2.448 102 L HA 0.260 4.598 4.340 -0.004 0.000 0.258 102 L C 1.614 178.475 176.870 -0.015 0.000 1.104 102 L CA 0.128 54.966 54.840 -0.003 0.000 0.800 102 L CB 0.912 42.975 42.059 0.006 0.000 1.241 102 L HN 0.726 nan 8.230 nan 0.000 0.472 103 E N -0.906 119.274 120.200 -0.032 0.000 2.072 103 E HA -0.239 4.109 4.350 -0.004 0.000 0.190 103 E C 1.150 177.742 176.600 -0.013 0.000 0.982 103 E CA 1.327 57.710 56.400 -0.028 0.000 0.803 103 E CB -0.352 29.325 29.700 -0.039 0.000 0.755 103 E HN 0.794 nan 8.360 nan 0.000 0.453 104 D N 0.628 121.021 120.400 -0.011 0.000 2.347 104 D HA -0.197 4.441 4.640 -0.004 0.000 0.208 104 D C 1.374 177.673 176.300 -0.002 0.000 0.994 104 D CA 2.511 56.508 54.000 -0.005 0.000 0.924 104 D CB -0.412 40.387 40.800 -0.002 0.000 0.892 104 D HN 0.511 nan 8.370 nan 0.000 0.471 105 G N -1.768 107.032 108.800 0.000 0.000 2.225 105 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.254 105 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.254 105 G C 0.661 175.565 174.900 0.007 0.000 0.988 105 G CA 0.469 45.571 45.100 0.003 0.000 0.625 105 G HN 0.477 nan 8.290 nan 0.000 0.527 106 T N 1.970 116.529 114.554 0.009 0.000 2.932 106 T HA 0.453 4.801 4.350 -0.004 0.000 0.312 106 T C 0.453 175.165 174.700 0.020 0.000 1.071 106 T CA 0.418 62.526 62.100 0.012 0.000 1.128 106 T CB 0.367 69.242 68.868 0.013 0.000 0.984 106 T HN 0.260 nan 8.240 nan 0.000 0.549 107 I N 3.494 124.075 120.570 0.018 0.000 2.474 107 I HA 0.507 4.674 4.170 -0.004 0.000 0.294 107 I C 0.486 176.606 176.117 0.004 0.000 1.005 107 I CA -0.705 60.608 61.300 0.021 0.000 1.113 107 I CB 1.738 39.748 38.000 0.017 0.000 1.289 107 I HN 0.589 nan 8.210 nan 0.000 0.436 108 R N 2.359 122.857 120.500 -0.004 0.000 2.854 108 R HA 0.855 5.193 4.340 -0.004 0.000 0.271 108 R C -0.265 175.921 176.300 -0.189 0.000 0.996 108 R CA -0.968 55.059 56.100 -0.122 0.000 0.961 108 R CB 2.523 32.737 30.300 -0.142 0.000 1.182 108 R HN 0.869 nan 8.270 nan 0.000 0.479 109 G N 0.924 109.495 108.800 -0.382 0.000 2.638 109 G HA2 0.597 4.554 3.960 -0.004 0.000 0.302 109 G HA3 0.597 4.554 3.960 -0.004 0.000 0.302 109 G C -1.782 172.892 174.900 -0.376 0.000 1.365 109 G CA -0.357 44.623 45.100 -0.200 0.000 0.987 109 G HN 0.388 nan 8.290 nan 0.000 0.495 110 Y N 0.001 120.473 120.300 0.286 0.000 2.442 110 Y HA 0.627 5.175 4.550 -0.003 0.000 0.344 110 Y C -0.341 175.799 175.900 0.400 0.000 0.976 110 Y CA -0.884 57.399 58.100 0.304 0.000 1.040 110 Y CB 2.990 41.594 38.460 0.240 0.000 1.228 110 Y HN 0.763 nan 8.280 nan 0.000 0.451 111 H N 2.597 121.924 119.070 0.428 0.000 3.287 111 H HA 0.434 4.988 4.556 -0.004 0.000 0.330 111 H C -1.641 173.959 175.328 0.453 0.000 1.064 111 H CA -0.588 55.708 56.048 0.413 0.000 1.544 111 H CB 0.973 30.898 29.762 0.271 0.000 1.918 111 H HN 0.721 nan 8.280 nan 0.000 0.477 112 Q N 3.357 123.277 119.800 0.199 0.000 2.435 112 Q HA 0.825 5.163 4.340 -0.004 0.000 0.282 112 Q C -1.716 174.180 176.000 -0.175 0.000 1.020 112 Q CA -1.454 54.403 55.803 0.089 0.000 0.820 112 Q CB 2.690 31.503 28.738 0.126 0.000 1.436 112 Q HN 0.529 nan 8.270 nan 0.000 0.395 113 A N 0.731 123.268 122.820 -0.471 0.000 2.423 113 A HA 1.004 5.321 4.320 -0.004 0.000 0.304 113 A C -1.435 175.969 177.584 -0.299 0.000 1.104 113 A CA -0.240 51.299 52.037 -0.830 0.000 0.757 113 A CB 2.009 19.951 19.000 -1.763 0.000 1.313 113 A HN 0.968 nan 8.150 nan 0.000 0.423 114 A N 0.085 122.757 122.820 -0.247 0.000 2.449 114 A HA 0.673 4.991 4.320 -0.004 0.000 0.302 114 A C -1.772 175.800 177.584 -0.021 0.000 1.048 114 A CA -0.380 51.633 52.037 -0.040 0.000 0.708 114 A CB 1.095 20.079 19.000 -0.026 0.000 1.274 114 A HN 1.411 nan 8.150 nan 0.000 0.410 115 Y N 1.234 121.477 120.300 -0.095 0.000 2.352 115 Y HA 0.439 4.987 4.550 -0.004 0.000 0.339 115 Y C -0.046 175.787 175.900 -0.111 0.000 0.992 115 Y CA -0.730 57.268 58.100 -0.170 0.000 1.100 115 Y CB 1.148 39.463 38.460 -0.241 0.000 1.192 115 Y HN 0.894 nan 8.280 nan 0.000 0.458 116 D N 4.318 124.328 120.400 -0.648 0.000 2.706 116 D HA -0.188 4.450 4.640 -0.004 0.000 0.230 116 D C 1.147 177.315 176.300 -0.219 0.000 1.184 116 D CA 2.009 55.718 54.000 -0.484 0.000 0.628 116 D CB -1.125 39.299 40.800 -0.627 0.000 1.019 116 D HN 1.169 nan 8.370 nan 0.000 0.415 117 G N -0.720 108.002 108.800 -0.129 0.000 2.148 117 G HA2 -0.372 3.586 3.960 -0.004 0.000 0.254 117 G HA3 -0.372 3.586 3.960 -0.004 0.000 0.254 117 G C 0.328 175.212 174.900 -0.027 0.000 0.981 117 G CA 0.414 45.476 45.100 -0.063 0.000 0.670 117 G HN 0.562 nan 8.290 nan 0.000 0.528 118 R N 0.078 120.575 120.500 -0.004 0.000 2.686 118 R HA 0.375 4.712 4.340 -0.004 0.000 0.286 118 R C -0.870 175.487 176.300 0.095 0.000 0.969 118 R CA -1.082 55.044 56.100 0.044 0.000 0.898 118 R CB 0.974 31.308 30.300 0.057 0.000 1.183 118 R HN 0.111 nan 8.270 nan 0.000 0.456 119 D N 2.135 122.580 120.400 0.075 0.000 2.730 119 D HA -0.159 4.479 4.640 -0.004 0.000 0.225 119 D C 0.006 176.398 176.300 0.154 0.000 1.107 119 D CA 0.982 55.031 54.000 0.081 0.000 0.837 119 D CB 0.365 41.192 40.800 0.045 0.000 1.171 119 D HN 0.395 nan 8.370 nan 0.000 0.498 120 F N 2.347 122.280 119.950 -0.028 0.000 2.532 120 F HA 0.122 4.647 4.527 -0.003 0.000 0.276 120 F C 0.108 175.880 175.800 -0.046 0.000 0.911 120 F CA 0.224 58.216 58.000 -0.013 0.000 1.196 120 F CB 0.469 39.447 39.000 -0.037 0.000 1.087 120 F HN 0.240 nan 8.300 nan 0.000 0.775 121 V N -0.663 119.283 119.914 0.053 0.000 3.049 121 V HA 0.950 5.068 4.120 -0.004 0.000 0.309 121 V C -1.103 174.994 176.094 0.004 0.000 1.148 121 V CA -0.651 61.626 62.300 -0.038 0.000 0.990 121 V CB 0.851 32.682 31.823 0.013 0.000 1.039 121 V HN 0.458 nan 8.190 nan 0.000 0.430 122 A N 2.411 125.244 122.820 0.021 0.000 2.515 122 A HA 0.860 5.178 4.320 -0.004 0.000 0.298 122 A C -1.458 176.209 177.584 0.137 0.000 1.059 122 A CA -0.493 51.607 52.037 0.105 0.000 0.698 122 A CB 1.742 20.791 19.000 0.082 0.000 1.289 122 A HN 1.337 nan 8.150 nan 0.000 0.404 123 F N 1.743 121.738 119.950 0.076 0.000 2.396 123 F HA 0.522 5.047 4.527 -0.003 0.000 0.343 123 F C -0.097 175.735 175.800 0.054 0.000 1.104 123 F CA -0.192 57.838 58.000 0.049 0.000 1.161 123 F CB 1.229 40.318 39.000 0.148 0.000 1.146 123 F HN 0.527 nan 8.300 nan 0.000 0.522 124 D N 5.476 125.561 120.400 -0.525 0.000 2.464 124 D HA 0.139 4.777 4.640 -0.004 0.000 0.243 124 D C 0.583 176.558 176.300 -0.542 0.000 1.104 124 D CA -0.438 53.352 54.000 -0.351 0.000 0.883 124 D CB 0.840 41.507 40.800 -0.223 0.000 1.050 124 D HN 0.710 nan 8.370 nan 0.000 0.524 125 K N 1.775 121.988 120.400 -0.311 0.000 2.211 125 K HA -0.034 4.284 4.320 -0.004 0.000 0.203 125 K C 1.698 178.242 176.600 -0.094 0.000 1.050 125 K CA 0.917 57.117 56.287 -0.145 0.000 0.945 125 K CB -0.150 32.455 32.500 0.176 0.000 0.732 125 K HN 0.276 nan 8.250 nan 0.000 0.451 126 G N 1.146 109.896 108.800 -0.085 0.000 2.480 126 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.216 126 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.216 126 G C 1.553 176.412 174.900 -0.069 0.000 1.200 126 G CA 1.505 46.571 45.100 -0.055 0.000 0.782 126 G HN 0.432 nan 8.290 nan 0.000 0.554 127 T N 0.030 114.520 114.554 -0.106 0.000 3.100 127 T HA 0.191 4.539 4.350 -0.004 0.000 0.253 127 T C 1.265 175.892 174.700 -0.121 0.000 1.118 127 T CA 0.392 62.435 62.100 -0.096 0.000 1.058 127 T CB -0.288 68.525 68.868 -0.092 0.000 0.953 127 T HN 0.154 nan 8.240 nan 0.000 0.515 128 M N 2.469 121.948 119.600 -0.201 0.000 2.427 128 M HA -0.131 4.347 4.480 -0.004 0.000 0.204 128 M C -0.627 175.546 176.300 -0.211 0.000 0.413 128 M CA 0.711 55.891 55.300 -0.201 0.000 0.507 128 M CB -2.604 29.987 32.600 -0.014 0.000 1.823 128 M HN 0.297 nan 8.290 nan 0.000 0.859 129 T N -0.303 114.025 114.554 -0.377 0.000 2.906 129 T HA 0.682 5.030 4.350 -0.004 0.000 0.295 129 T C -0.419 174.094 174.700 -0.312 0.000 1.061 129 T CA -0.898 61.070 62.100 -0.220 0.000 1.000 129 T CB 2.614 71.403 68.868 -0.132 0.000 1.103 129 T HN 0.243 nan 8.240 nan 0.000 0.486 130 L N 2.750 123.899 121.223 -0.124 0.000 2.315 130 L HA 0.412 4.750 4.340 -0.004 0.000 0.283 130 L C 0.106 176.894 176.870 -0.136 0.000 1.089 130 L CA 0.401 55.142 54.840 -0.165 0.000 0.833 130 L CB 0.334 42.178 42.059 -0.357 0.000 1.170 130 L HN 0.730 nan 8.230 nan 0.000 0.442 131 T N 4.743 119.226 114.554 -0.119 0.000 2.845 131 T HA 0.654 5.002 4.350 -0.004 0.000 0.288 131 T C -0.039 174.590 174.700 -0.118 0.000 0.980 131 T CA -0.342 61.697 62.100 -0.100 0.000 1.071 131 T CB 1.184 70.006 68.868 -0.077 0.000 0.941 131 T HN 0.748 nan 8.240 nan 0.000 0.487 132 A N 1.848 124.587 122.820 -0.135 0.000 2.276 132 A HA 0.710 5.027 4.320 -0.004 0.000 0.316 132 A C 1.182 178.663 177.584 -0.173 0.000 1.229 132 A CA -0.591 51.323 52.037 -0.204 0.000 0.851 132 A CB 0.540 19.416 19.000 -0.207 0.000 1.165 132 A HN 0.970 nan 8.150 nan 0.000 0.513 133 A N 2.371 125.072 122.820 -0.198 0.000 2.030 133 A HA 0.426 4.744 4.320 -0.004 0.000 0.215 133 A C 0.911 178.437 177.584 -0.097 0.000 1.164 133 A CA 1.493 53.463 52.037 -0.111 0.000 0.697 133 A CB -0.409 18.553 19.000 -0.063 0.000 0.827 133 A HN 1.880 nan 8.150 nan 0.000 0.457 134 V N -6.094 113.726 119.914 -0.158 0.000 3.078 134 V HA 0.511 4.629 4.120 -0.004 0.000 0.311 134 V C -2.654 173.339 176.094 -0.168 0.000 1.138 134 V CA -1.878 60.361 62.300 -0.103 0.000 1.007 134 V CB 1.309 33.135 31.823 0.005 0.000 1.045 134 V HN 0.014 nan 8.190 nan 0.000 0.432 135 P HA -0.098 nan 4.420 nan 0.000 0.217 135 P C 1.084 178.276 177.300 -0.180 0.000 1.148 135 P CA 1.488 64.505 63.100 -0.137 0.000 0.828 135 P CB 0.202 31.838 31.700 -0.108 0.000 0.783 136 E N -0.716 119.343 120.200 -0.234 0.000 2.409 136 E HA -0.042 4.306 4.350 -0.004 0.000 0.198 136 E C 1.844 178.344 176.600 -0.168 0.000 1.024 136 E CA 1.023 57.287 56.400 -0.227 0.000 0.861 136 E CB -0.756 28.648 29.700 -0.494 0.000 0.788 136 E HN 0.229 nan 8.360 nan 0.000 0.521 137 A N 0.002 122.520 122.820 -0.504 0.000 2.238 137 A HA 0.079 4.397 4.320 -0.004 0.000 0.210 137 A C 2.040 179.468 177.584 -0.260 0.000 1.179 137 A CA 0.009 51.615 52.037 -0.718 0.000 0.827 137 A CB 0.045 18.293 19.000 -1.253 0.000 0.856 137 A HN 0.125 nan 8.150 nan 0.000 0.488 138 V N 1.040 120.853 119.914 -0.168 0.000 2.332 138 V HA -0.155 3.963 4.120 -0.004 0.000 0.248 138 V C -0.302 175.779 176.094 -0.021 0.000 1.055 138 V CA 2.466 64.715 62.300 -0.086 0.000 1.038 138 V CB -1.455 30.324 31.823 -0.073 0.000 0.651 138 V HN 0.385 nan 8.190 nan 0.000 0.450 139 P HA -0.087 nan 4.420 nan 0.000 0.220 139 P C 1.657 179.024 177.300 0.112 0.000 1.148 139 P CA 1.430 64.561 63.100 0.051 0.000 0.803 139 P CB -0.217 31.516 31.700 0.054 0.000 0.782 140 T N -0.333 114.313 114.554 0.154 0.000 2.770 140 T HA -0.121 4.227 4.350 -0.004 0.000 0.263 140 T C 1.774 176.635 174.700 0.268 0.000 1.039 140 T CA 1.182 63.451 62.100 0.280 0.000 1.142 140 T CB -0.512 68.583 68.868 0.379 0.000 0.868 140 T HN 0.180 nan 8.240 nan 0.000 0.435 141 K N 1.151 121.613 120.400 0.103 0.000 2.059 141 K HA -0.164 4.154 4.320 -0.004 0.000 0.212 141 K C 2.512 179.185 176.600 0.123 0.000 1.050 141 K CA 1.388 57.717 56.287 0.069 0.000 0.927 141 K CB -0.080 32.412 32.500 -0.013 0.000 0.714 141 K HN 0.170 nan 8.250 nan 0.000 0.447 142 R N 0.240 120.790 120.500 0.082 0.000 2.120 142 R HA -0.126 4.212 4.340 -0.004 0.000 0.234 142 R C 2.338 178.669 176.300 0.051 0.000 1.123 142 R CA 1.560 57.694 56.100 0.057 0.000 0.975 142 R CB -0.085 30.233 30.300 0.031 0.000 0.866 142 R HN 0.159 nan 8.270 nan 0.000 0.446 143 K N -0.446 120.006 120.400 0.087 0.000 2.057 143 K HA -0.161 4.157 4.320 -0.004 0.000 0.206 143 K C 1.583 178.054 176.600 -0.215 0.000 1.050 143 K CA 1.330 57.605 56.287 -0.019 0.000 0.935 143 K CB -0.029 32.521 32.500 0.084 0.000 0.715 143 K HN 0.130 nan 8.250 nan 0.000 0.439 144 W N 1.505 122.661 121.300 -0.241 0.000 2.388 144 W HA -0.061 4.596 4.660 -0.004 0.000 0.294 144 W C 1.749 178.173 176.519 -0.159 0.000 1.212 144 W CA 0.966 58.160 57.345 -0.252 0.000 1.271 144 W CB -0.118 29.396 29.460 0.091 0.000 1.126 144 W HN 0.187 nan 8.180 nan 0.000 0.535 145 E N -0.270 120.014 120.200 0.140 0.000 2.204 145 E HA -0.178 4.170 4.350 -0.004 0.000 0.195 145 E C 1.786 178.388 176.600 0.003 0.000 0.990 145 E CA 1.314 57.762 56.400 0.081 0.000 0.821 145 E CB -0.061 29.679 29.700 0.067 0.000 0.750 145 E HN 0.442 nan 8.360 nan 0.000 0.477 146 E N -0.273 119.888 120.200 -0.066 0.000 2.079 146 E HA 0.001 4.349 4.350 -0.004 0.000 0.191 146 E C 2.113 178.631 176.600 -0.137 0.000 0.961 146 E CA 0.594 56.944 56.400 -0.083 0.000 0.823 146 E CB -0.105 29.549 29.700 -0.075 0.000 0.789 146 E HN 0.215 nan 8.360 nan 0.000 0.459 147 G N 0.859 109.471 108.800 -0.313 0.000 2.708 147 G HA2 0.002 3.960 3.960 -0.004 0.000 0.210 147 G HA3 0.002 3.960 3.960 -0.004 0.000 0.210 147 G C 1.063 175.898 174.900 -0.107 0.000 1.141 147 G CA 0.422 45.330 45.100 -0.321 0.000 0.788 147 G HN 0.382 nan 8.290 nan 0.000 0.531 148 G N -0.602 108.154 108.800 -0.074 0.000 2.273 148 G HA2 -0.345 3.613 3.960 -0.004 0.000 0.280 148 G HA3 -0.345 3.613 3.960 -0.004 0.000 0.280 148 G C 0.789 175.762 174.900 0.123 0.000 1.047 148 G CA 0.588 45.713 45.100 0.043 0.000 0.869 148 G HN 0.596 nan 8.290 nan 0.000 0.502 149 Y N -0.663 119.529 120.300 -0.180 0.000 2.243 149 Y HA 0.033 4.581 4.550 -0.003 0.000 0.293 149 Y C 3.118 178.903 175.900 -0.191 0.000 1.124 149 Y CA 0.722 58.557 58.100 -0.441 0.000 1.159 149 Y CB -0.191 37.556 38.460 -1.189 0.000 1.008 149 Y HN 0.459 nan 8.280 nan 0.000 0.527 150 A N 0.255 123.282 122.820 0.345 0.000 1.940 150 A HA -0.223 4.094 4.320 -0.004 0.000 0.219 150 A C 2.078 179.838 177.584 0.293 0.000 1.176 150 A CA 1.702 54.056 52.037 0.528 0.000 0.631 150 A CB -0.469 18.892 19.000 0.600 0.000 0.814 150 A HN 0.338 nan 8.150 nan 0.000 0.446 151 E N -0.229 120.078 120.200 0.179 0.000 2.047 151 E HA -0.119 4.229 4.350 -0.004 0.000 0.191 151 E C 2.241 178.874 176.600 0.056 0.000 0.987 151 E CA 1.220 57.690 56.400 0.117 0.000 0.799 151 E CB -0.672 29.078 29.700 0.082 0.000 0.752 151 E HN 0.492 nan 8.360 nan 0.000 0.449 152 G N 1.230 110.029 108.800 -0.002 0.000 2.462 152 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.220 152 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.220 152 G C 1.558 176.410 174.900 -0.080 0.000 1.121 152 G CA 0.964 46.025 45.100 -0.065 0.000 0.758 152 G HN 0.297 nan 8.290 nan 0.000 0.559 153 L N 0.171 121.334 121.223 -0.101 0.000 2.249 153 L HA 0.331 4.669 4.340 -0.004 0.000 0.207 153 L C 2.526 179.369 176.870 -0.046 0.000 1.090 153 L CA 1.773 56.519 54.840 -0.156 0.000 0.802 153 L CB -0.421 41.413 42.059 -0.375 0.000 0.947 153 L HN 0.193 nan 8.230 nan 0.000 0.453 154 K N -0.500 119.919 120.400 0.032 0.000 2.044 154 K HA -0.305 4.013 4.320 -0.004 0.000 0.210 154 K C 2.190 178.837 176.600 0.078 0.000 1.049 154 K CA 2.195 58.549 56.287 0.111 0.000 0.927 154 K CB -0.278 32.314 32.500 0.154 0.000 0.713 154 K HN 0.555 nan 8.250 nan 0.000 0.443 155 Q N -0.541 119.297 119.800 0.065 0.000 2.045 155 Q HA -0.274 4.063 4.340 -0.004 0.000 0.206 155 Q C 2.089 178.129 176.000 0.068 0.000 0.991 155 Q CA 2.131 57.968 55.803 0.056 0.000 0.851 155 Q CB -0.389 28.377 28.738 0.046 0.000 0.911 155 Q HN 0.486 nan 8.270 nan 0.000 0.418 156 Y N 0.897 121.176 120.300 -0.035 0.000 2.053 156 Y HA -0.282 4.266 4.550 -0.004 0.000 0.277 156 Y C 1.950 177.864 175.900 0.023 0.000 1.159 156 Y CA 2.104 60.190 58.100 -0.024 0.000 1.125 156 Y CB -0.400 38.008 38.460 -0.088 0.000 0.969 156 Y HN 0.141 nan 8.280 nan 0.000 0.492 157 L N -0.385 120.868 121.223 0.050 0.000 2.093 157 L HA -0.189 4.149 4.340 -0.004 0.000 0.208 157 L C 2.148 179.003 176.870 -0.025 0.000 1.085 157 L CA 1.861 56.709 54.840 0.012 0.000 0.755 157 L CB -0.521 41.600 42.059 0.103 0.000 0.904 157 L HN 0.333 nan 8.230 nan 0.000 0.435 158 E N -1.000 119.200 120.200 0.000 0.000 2.400 158 E HA -0.042 4.306 4.350 -0.004 0.000 0.195 158 E C 1.403 177.992 176.600 -0.017 0.000 1.012 158 E CA 0.257 56.660 56.400 0.006 0.000 0.875 158 E CB 0.517 30.237 29.700 0.033 0.000 0.859 158 E HN 0.531 nan 8.360 nan 0.000 0.498 159 E N -0.520 119.659 120.200 -0.036 0.000 2.625 159 E HA 0.065 4.413 4.350 -0.004 0.000 0.185 159 E C 1.868 178.437 176.600 -0.053 0.000 1.085 159 E CA 0.393 56.772 56.400 -0.035 0.000 1.137 159 E CB 0.047 29.742 29.700 -0.009 0.000 1.687 159 E HN -0.058 nan 8.360 nan 0.000 0.512 160 T N 1.561 116.081 114.554 -0.056 0.000 2.720 160 T HA -0.229 4.119 4.350 -0.004 0.000 0.268 160 T C 2.061 176.730 174.700 -0.051 0.000 1.037 160 T CA 1.300 63.410 62.100 0.016 0.000 1.144 160 T CB -0.550 68.344 68.868 0.044 0.000 0.864 160 T HN 0.252 nan 8.240 nan 0.000 0.444 161 c N 1.180 119.532 118.600 -0.413 0.000 2.436 161 c HA -0.047 4.521 4.570 -0.004 0.000 0.277 161 c C 2.799 176.883 174.090 -0.011 0.000 1.241 161 c CA 0.614 56.755 56.329 -0.313 0.000 1.721 161 c CB -1.226 41.028 42.510 -0.427 0.000 2.043 161 c HN 0.398 nan 8.230 nan 0.000 0.472 162 V N 0.642 120.533 119.914 -0.039 0.000 2.343 162 V HA -0.194 3.924 4.120 -0.004 0.000 0.247 162 V C 2.383 178.451 176.094 -0.043 0.000 1.051 162 V CA 2.429 64.724 62.300 -0.008 0.000 1.036 162 V CB -0.827 30.984 31.823 -0.020 0.000 0.654 162 V HN 0.601 nan 8.190 nan 0.000 0.451 163 E N -1.155 118.997 120.200 -0.080 0.000 2.072 163 E HA -0.225 4.123 4.350 -0.004 0.000 0.191 163 E C 2.025 178.420 176.600 -0.342 0.000 0.985 163 E CA 1.701 57.973 56.400 -0.213 0.000 0.801 163 E CB -0.199 29.347 29.700 -0.256 0.000 0.750 163 E HN 0.715 nan 8.360 nan 0.000 0.452 164 W N 0.403 121.560 121.300 -0.239 0.000 2.418 164 W HA -0.076 4.581 4.660 -0.004 0.000 0.292 164 W C 2.057 178.231 176.519 -0.574 0.000 1.213 164 W CA 0.003 57.063 57.345 -0.475 0.000 1.283 164 W CB -0.355 28.922 29.460 -0.305 0.000 1.119 164 W HN 0.126 nan 8.180 nan 0.000 0.542 165 L N 1.141 122.395 121.223 0.053 0.000 2.013 165 L HA -0.203 4.135 4.340 -0.004 0.000 0.212 165 L C 2.354 179.149 176.870 -0.125 0.000 1.073 165 L CA 1.935 56.824 54.840 0.083 0.000 0.753 165 L CB -0.937 41.192 42.059 0.118 0.000 0.890 165 L HN -0.044 nan 8.230 nan 0.000 0.432 166 R N -1.045 119.343 120.500 -0.186 0.000 2.081 166 R HA -0.134 4.204 4.340 -0.004 0.000 0.235 166 R C 2.373 178.449 176.300 -0.375 0.000 1.131 166 R CA 1.598 57.551 56.100 -0.244 0.000 0.960 166 R CB -0.217 29.964 30.300 -0.200 0.000 0.856 166 R HN 0.418 nan 8.270 nan 0.000 0.436 167 R N -0.550 119.629 120.500 -0.535 0.000 2.080 167 R HA -0.172 4.166 4.340 -0.004 0.000 0.236 167 R C 2.191 177.907 176.300 -0.974 0.000 1.137 167 R CA 1.795 57.408 56.100 -0.812 0.000 0.943 167 R CB -0.461 29.228 30.300 -1.019 0.000 0.846 167 R HN 0.250 nan 8.270 nan 0.000 0.431 168 Y N 0.376 120.335 120.300 -0.568 0.000 2.181 168 Y HA -0.182 4.366 4.550 -0.004 0.000 0.288 168 Y C 2.427 177.988 175.900 -0.564 0.000 1.146 168 Y CA 0.588 58.435 58.100 -0.422 0.000 1.164 168 Y CB -0.931 37.428 38.460 -0.168 0.000 0.982 168 Y HN -0.173 nan 8.280 nan 0.000 0.515 169 V N 0.143 119.837 119.914 -0.368 0.000 2.392 169 V HA -0.305 3.813 4.120 -0.004 0.000 0.249 169 V C 2.356 178.198 176.094 -0.420 0.000 1.059 169 V CA 2.214 64.218 62.300 -0.494 0.000 1.051 169 V CB -0.529 30.908 31.823 -0.642 0.000 0.658 169 V HN 0.425 nan 8.190 nan 0.000 0.455 170 E N -0.737 119.254 120.200 -0.348 0.000 2.028 170 E HA -0.208 4.139 4.350 -0.004 0.000 0.191 170 E C 2.243 178.787 176.600 -0.093 0.000 0.988 170 E CA 1.487 57.758 56.400 -0.215 0.000 0.799 170 E CB -0.279 29.297 29.700 -0.206 0.000 0.755 170 E HN 0.749 nan 8.360 nan 0.000 0.447 171 Y N -0.650 119.559 120.300 -0.152 0.000 2.181 171 Y HA -0.182 4.367 4.550 -0.003 0.000 0.284 171 Y C 1.803 177.588 175.900 -0.192 0.000 1.179 171 Y CA 0.364 58.433 58.100 -0.051 0.000 1.179 171 Y CB 0.050 38.626 38.460 0.193 0.000 0.973 171 Y HN 0.155 nan 8.280 nan 0.000 0.519 172 G N -0.174 108.334 108.800 -0.487 0.000 4.637 172 G HA2 0.098 4.055 3.960 -0.004 0.000 0.294 172 G HA3 0.098 4.055 3.960 -0.004 0.000 0.294 172 G C 0.928 175.506 174.900 -0.537 0.000 1.215 172 G CA -0.366 44.223 45.100 -0.852 0.000 0.943 172 G HN 0.311 nan 8.290 nan 0.000 0.572 173 K N -0.459 119.770 120.400 -0.286 0.000 2.097 173 K HA 0.118 4.436 4.320 -0.004 0.000 0.205 173 K C 2.278 178.824 176.600 -0.091 0.000 1.050 173 K CA 1.259 57.438 56.287 -0.180 0.000 0.938 173 K CB -0.099 32.329 32.500 -0.121 0.000 0.718 173 K HN 0.108 nan 8.250 nan 0.000 0.442 174 A N 1.705 124.487 122.820 -0.064 0.000 1.873 174 A HA -0.159 4.159 4.320 -0.004 0.000 0.215 174 A C 1.874 179.463 177.584 0.008 0.000 1.186 174 A CA 1.654 53.686 52.037 -0.008 0.000 0.616 174 A CB -0.425 18.581 19.000 0.011 0.000 0.823 174 A HN 0.442 nan 8.150 nan 0.000 0.442 175 E N 0.119 120.312 120.200 -0.012 0.000 2.047 175 E HA -0.081 4.267 4.350 -0.004 0.000 0.191 175 E C 1.903 178.522 176.600 0.032 0.000 0.987 175 E CA 1.130 57.550 56.400 0.033 0.000 0.799 175 E CB -0.330 29.471 29.700 0.168 0.000 0.752 175 E HN 0.599 nan 8.360 nan 0.000 0.449 176 L N -0.354 120.874 121.223 0.007 0.000 2.141 176 L HA -0.020 4.318 4.340 -0.004 0.000 0.209 176 L C 2.141 179.158 176.870 0.246 0.000 1.094 176 L CA 1.096 56.022 54.840 0.143 0.000 0.763 176 L CB -0.272 41.802 42.059 0.025 0.000 0.908 176 L HN 0.226 nan 8.230 nan 0.000 0.437 177 G N 0.034 108.920 108.800 0.143 0.000 3.042 177 G HA2 -0.007 3.951 3.960 -0.004 0.000 0.212 177 G HA3 -0.007 3.951 3.960 -0.004 0.000 0.212 177 G C 0.798 175.802 174.900 0.173 0.000 1.166 177 G CA -0.471 44.717 45.100 0.148 0.000 0.767 177 G HN 0.328 nan 8.290 nan 0.000 0.546 178 R N -0.043 120.578 120.500 0.202 0.000 2.801 178 R HA 0.421 4.759 4.340 -0.004 0.000 0.273 178 R C -0.706 175.771 176.300 0.296 0.000 1.080 178 R CA -0.135 56.074 56.100 0.182 0.000 1.197 178 R CB 0.520 30.876 30.300 0.094 0.000 1.109 178 R HN -0.122 nan 8.270 nan 0.000 0.535 179 R N 1.298 121.936 120.500 0.230 0.000 2.532 179 R HA 0.281 4.619 4.340 -0.004 0.000 0.297 179 R C -1.060 175.398 176.300 0.263 0.000 0.984 179 R CA -0.679 55.576 56.100 0.258 0.000 0.884 179 R CB 2.054 32.441 30.300 0.144 0.000 1.182 179 R HN 0.746 nan 8.270 nan 0.000 0.442 180 E N 2.402 122.821 120.200 0.366 0.000 2.191 180 E HA 0.329 4.677 4.350 -0.004 0.000 0.263 180 E C -0.593 176.208 176.600 0.335 0.000 0.881 180 E CA -0.730 55.847 56.400 0.294 0.000 0.757 180 E CB 2.444 32.301 29.700 0.262 0.000 1.147 180 E HN 0.113 nan 8.360 nan 0.000 0.414 181 R N 3.220 123.866 120.500 0.244 0.000 2.491 181 R HA 0.183 4.521 4.340 -0.004 0.000 0.283 181 R C -2.080 174.337 176.300 0.195 0.000 1.072 181 R CA -1.362 54.874 56.100 0.228 0.000 1.048 181 R CB 0.332 30.733 30.300 0.170 0.000 0.983 181 R HN 0.276 nan 8.270 nan 0.000 0.450 182 P HA 0.070 nan 4.420 nan 0.000 0.280 182 P C -1.144 176.221 177.300 0.109 0.000 1.244 182 P CA -0.218 62.981 63.100 0.164 0.000 0.784 182 P CB 0.823 32.591 31.700 0.114 0.000 0.913 183 E N 1.007 121.275 120.200 0.113 0.000 2.259 183 E HA 0.297 4.645 4.350 -0.004 0.000 0.281 183 E C -0.456 176.163 176.600 0.032 0.000 1.037 183 E CA -0.539 55.893 56.400 0.054 0.000 0.854 183 E CB 0.734 30.447 29.700 0.022 0.000 1.051 183 E HN 0.188 nan 8.360 nan 0.000 0.409 184 V N 3.856 123.689 119.914 -0.136 0.000 2.581 184 V HA 0.508 4.626 4.120 -0.004 0.000 0.303 184 V C -0.105 175.865 176.094 -0.207 0.000 1.041 184 V CA -0.826 61.295 62.300 -0.298 0.000 0.907 184 V CB 1.690 32.930 31.823 -0.971 0.000 0.994 184 V HN 0.600 nan 8.190 nan 0.000 0.442 185 R N 2.519 122.989 120.500 -0.049 0.000 2.628 185 R HA 0.774 5.112 4.340 -0.004 0.000 0.288 185 R C -1.952 174.433 176.300 0.141 0.000 0.980 185 R CA -0.470 55.658 56.100 0.047 0.000 0.891 185 R CB 2.263 32.617 30.300 0.091 0.000 1.188 185 R HN 0.540 nan 8.270 nan 0.000 0.450 186 V N 4.540 124.588 119.914 0.222 0.000 2.435 186 V HA 0.486 4.604 4.120 -0.004 0.000 0.290 186 V C -0.634 175.778 176.094 0.530 0.000 1.030 186 V CA -0.556 61.978 62.300 0.389 0.000 0.881 186 V CB 1.470 33.554 31.823 0.434 0.000 0.983 186 V HN 0.675 nan 8.190 nan 0.000 0.445 187 W N 3.744 125.249 121.300 0.340 0.000 2.883 187 W HA 0.722 5.380 4.660 -0.003 0.000 0.335 187 W C -0.337 176.384 176.519 0.336 0.000 1.083 187 W CA -0.712 56.832 57.345 0.333 0.000 1.233 187 W CB 2.435 32.010 29.460 0.192 0.000 1.412 187 W HN 0.743 nan 8.180 nan 0.000 0.490 188 G N 3.663 112.367 108.800 -0.159 0.000 2.448 188 G HA2 0.605 4.563 3.960 -0.004 0.000 0.324 188 G HA3 0.605 4.563 3.960 -0.004 0.000 0.324 188 G C -1.939 172.626 174.900 -0.559 0.000 1.203 188 G CA -0.663 44.194 45.100 -0.405 0.000 0.954 188 G HN 0.351 nan 8.290 nan 0.000 0.480 189 K N 0.406 120.592 120.400 -0.357 0.000 2.527 189 K HA 0.521 4.839 4.320 -0.004 0.000 0.260 189 K C -1.021 175.470 176.600 -0.182 0.000 0.937 189 K CA -0.506 55.641 56.287 -0.232 0.000 0.826 189 K CB 2.250 34.711 32.500 -0.065 0.000 1.359 189 K HN 0.954 nan 8.250 nan 0.000 0.434 190 E N 2.146 122.265 120.200 -0.134 0.000 7.835 190 E HA -0.120 4.228 4.350 -0.004 0.000 0.463 190 E C -0.999 175.524 176.600 -0.129 0.000 0.612 190 E CA 1.081 57.418 56.400 -0.106 0.000 1.100 190 E CB -0.992 28.654 29.700 -0.090 0.000 0.976 190 E HN 1.222 nan 8.360 nan 0.000 0.262 191 A N 3.168 125.930 122.820 -0.097 0.000 2.667 191 A HA -0.082 4.236 4.320 -0.004 0.000 0.298 191 A C 1.002 178.518 177.584 -0.113 0.000 1.483 191 A CA 2.509 54.489 52.037 -0.096 0.000 0.738 191 A CB -2.269 16.669 19.000 -0.102 0.000 1.067 191 A HN 2.117 nan 8.150 nan 0.000 0.451 192 D N -3.350 116.992 120.400 -0.097 0.000 3.169 192 D HA -0.041 4.597 4.640 -0.004 0.000 0.230 192 D C 1.349 177.568 176.300 -0.134 0.000 0.992 192 D CA 3.450 57.390 54.000 -0.099 0.000 2.072 192 D CB -1.377 39.356 40.800 -0.112 0.000 1.268 192 D HN 2.373 nan 8.370 nan 0.000 0.574 193 G N -0.307 108.358 108.800 -0.225 0.000 2.828 193 G HA2 0.247 4.205 3.960 -0.004 0.000 0.226 193 G HA3 0.247 4.205 3.960 -0.004 0.000 0.226 193 G C 0.552 175.123 174.900 -0.548 0.000 1.090 193 G CA 0.266 45.174 45.100 -0.321 0.000 1.035 193 G HN 0.612 nan 8.290 nan 0.000 0.578 194 I N -0.967 119.310 120.570 -0.490 0.000 4.655 194 I HA 0.273 4.440 4.170 -0.004 0.000 0.333 194 I C 2.073 177.931 176.117 -0.433 0.000 1.312 194 I CA -0.214 60.727 61.300 -0.597 0.000 1.270 194 I CB 0.137 37.810 38.000 -0.546 0.000 1.318 194 I HN 0.187 nan 8.210 nan 0.000 0.456 195 L N 1.368 122.398 121.223 -0.321 0.000 1.948 195 L HA 0.026 4.363 4.340 -0.004 0.000 0.212 195 L C 0.902 177.589 176.870 -0.306 0.000 1.074 195 L CA 1.746 56.428 54.840 -0.262 0.000 0.753 195 L CB 0.050 41.999 42.059 -0.183 0.000 0.888 195 L HN 0.133 nan 8.230 nan 0.000 0.432 196 T N 1.518 115.913 114.554 -0.264 0.000 2.771 196 T HA 0.404 4.751 4.350 -0.004 0.000 0.291 196 T C -0.327 174.202 174.700 -0.285 0.000 0.954 196 T CA -0.312 61.637 62.100 -0.251 0.000 1.045 196 T CB 0.773 69.555 68.868 -0.143 0.000 0.917 196 T HN 0.043 nan 8.240 nan 0.000 0.484 197 L N 2.655 123.656 121.223 -0.370 0.000 2.307 197 L HA 0.553 4.891 4.340 -0.004 0.000 0.284 197 L C 0.430 177.338 176.870 0.063 0.000 1.023 197 L CA -0.693 53.973 54.840 -0.289 0.000 0.810 197 L CB 1.824 43.433 42.059 -0.750 0.000 1.231 197 L HN 0.558 nan 8.230 nan 0.000 0.423 198 S N 2.093 118.003 115.700 0.350 0.000 2.475 198 S HA 0.461 4.929 4.470 -0.004 0.000 0.298 198 S C -0.937 174.035 174.600 0.620 0.000 1.119 198 S CA -0.456 58.029 58.200 0.476 0.000 1.085 198 S CB 1.318 64.723 63.200 0.342 0.000 1.028 198 S HN 0.703 nan 8.310 nan 0.000 0.489 199 c N 5.782 124.690 118.600 0.512 0.000 2.346 199 c HA 0.661 5.229 4.570 -0.004 0.000 0.326 199 c C -0.418 173.754 174.090 0.137 0.000 1.224 199 c CA -0.579 55.865 56.329 0.192 0.000 1.408 199 c CB -0.124 42.257 42.510 -0.214 0.000 2.089 199 c HN 1.013 nan 8.230 nan 0.000 0.456 200 R N 3.687 124.235 120.500 0.079 0.000 2.437 200 R HA 0.681 5.019 4.340 -0.004 0.000 0.310 200 R C -0.582 175.643 176.300 -0.126 0.000 0.955 200 R CA -0.183 55.899 56.100 -0.031 0.000 0.851 200 R CB 1.772 32.101 30.300 0.049 0.000 1.161 200 R HN 0.817 nan 8.270 nan 0.000 0.446 201 A N 3.242 125.917 122.820 -0.242 0.000 2.260 201 A HA 0.371 4.689 4.320 -0.004 0.000 0.314 201 A C -1.079 176.438 177.584 -0.111 0.000 1.257 201 A CA -0.511 51.467 52.037 -0.098 0.000 0.871 201 A CB 0.276 19.223 19.000 -0.088 0.000 1.166 201 A HN 0.771 nan 8.150 nan 0.000 0.522 202 H N 0.755 119.856 119.070 0.051 0.000 2.504 202 H HA 0.503 5.057 4.556 -0.003 0.000 0.322 202 H C 0.922 176.311 175.328 0.102 0.000 1.055 202 H CA 0.676 56.794 56.048 0.116 0.000 1.231 202 H CB 1.562 31.392 29.762 0.113 0.000 1.417 202 H HN 1.247 nan 8.280 nan 0.000 0.472 203 G N 2.915 111.783 108.800 0.113 0.000 2.171 203 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.238 203 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.238 203 G C -0.131 174.812 174.900 0.072 0.000 1.039 203 G CA 0.167 45.295 45.100 0.047 0.000 0.759 203 G HN 0.570 nan 8.290 nan 0.000 0.501 204 F N -1.118 118.885 119.950 0.088 0.000 2.399 204 F HA 0.873 5.397 4.527 -0.003 0.000 0.328 204 F C -0.125 175.840 175.800 0.275 0.000 1.084 204 F CA -2.269 55.759 58.000 0.047 0.000 1.053 204 F CB 1.143 39.938 39.000 -0.342 0.000 1.209 204 F HN 0.172 nan 8.300 nan 0.000 0.502 205 Y N 3.014 123.597 120.300 0.472 0.000 2.482 205 Y HA 0.463 5.011 4.550 -0.003 0.000 0.334 205 Y C -2.851 173.364 175.900 0.526 0.000 1.091 205 Y CA -2.329 56.058 58.100 0.479 0.000 1.027 205 Y CB 2.421 41.057 38.460 0.294 0.000 1.306 205 Y HN 0.524 nan 8.280 nan 0.000 0.446 206 P HA 0.229 nan 4.420 nan 0.000 0.289 206 P C 0.080 177.344 177.300 -0.060 0.000 1.299 206 P CA -0.062 62.601 63.100 -0.729 0.000 0.766 206 P CB 1.275 32.661 31.700 -0.524 0.000 1.226 207 R N -0.582 119.747 120.500 -0.286 0.000 2.092 207 R HA 0.031 4.369 4.340 -0.004 0.000 0.231 207 R C -1.124 175.140 176.300 -0.059 0.000 1.119 207 R CA 0.854 56.748 56.100 -0.344 0.000 0.970 207 R CB -1.677 28.196 30.300 -0.711 0.000 0.864 207 R HN 0.517 nan 8.270 nan 0.000 0.440 208 P HA 0.061 nan 4.420 nan 0.000 0.268 208 P C -0.726 176.574 177.300 0.000 0.000 1.204 208 P CA 0.792 63.865 63.100 -0.046 0.000 0.768 208 P CB 0.749 32.409 31.700 -0.067 0.000 0.842 209 I N 1.518 122.033 120.570 -0.091 0.000 2.828 209 I HA 0.298 4.466 4.170 -0.004 0.000 0.295 209 I C -1.722 174.298 176.117 -0.162 0.000 1.459 209 I CA -0.909 60.275 61.300 -0.194 0.000 1.015 209 I CB 2.031 39.677 38.000 -0.590 0.000 1.345 209 I HN -0.085 nan 8.210 nan 0.000 0.449 210 V N 7.121 126.946 119.914 -0.148 0.000 2.409 210 V HA 0.439 4.557 4.120 -0.004 0.000 0.290 210 V C -0.743 175.270 176.094 -0.134 0.000 1.017 210 V CA -0.521 61.709 62.300 -0.117 0.000 0.841 210 V CB 1.727 33.505 31.823 -0.075 0.000 1.003 210 V HN 0.403 nan 8.190 nan 0.000 0.426 211 V N 4.646 124.471 119.914 -0.148 0.000 2.384 211 V HA 0.786 4.904 4.120 -0.004 0.000 0.287 211 V C 0.113 176.126 176.094 -0.135 0.000 1.020 211 V CA -0.297 61.903 62.300 -0.167 0.000 0.850 211 V CB 1.626 33.331 31.823 -0.196 0.000 0.987 211 V HN 0.945 nan 8.190 nan 0.000 0.436 212 S N 2.738 118.350 115.700 -0.146 0.000 2.595 212 S HA 0.748 5.215 4.470 -0.004 0.000 0.281 212 S C -1.469 173.059 174.600 -0.121 0.000 1.117 212 S CA -0.916 57.243 58.200 -0.069 0.000 0.873 212 S CB 1.426 64.632 63.200 0.010 0.000 1.108 212 S HN 0.526 nan 8.310 nan 0.000 0.477 213 W N 0.892 122.258 121.300 0.109 0.000 2.438 213 W HA 0.653 5.310 4.660 -0.004 0.000 0.324 213 W C -0.622 175.993 176.519 0.159 0.000 1.119 213 W CA -0.811 56.635 57.345 0.168 0.000 1.221 213 W CB 1.314 30.898 29.460 0.208 0.000 1.253 213 W HN 0.469 nan 8.180 nan 0.000 0.555 214 L N 4.056 125.577 121.223 0.496 0.000 2.353 214 L HA 0.316 4.654 4.340 -0.004 0.000 0.270 214 L C 0.028 176.949 176.870 0.084 0.000 1.003 214 L CA -0.906 54.076 54.840 0.237 0.000 0.862 214 L CB 1.062 43.206 42.059 0.142 0.000 1.221 214 L HN 0.316 nan 8.230 nan 0.000 0.430 215 K N 4.176 124.506 120.400 -0.116 0.000 2.316 215 K HA 0.114 4.431 4.320 -0.004 0.000 0.289 215 K C -0.119 176.320 176.600 -0.270 0.000 1.070 215 K CA -0.025 55.923 56.287 -0.564 0.000 0.928 215 K CB 0.589 32.739 32.500 -0.584 0.000 1.039 215 K HN 0.614 nan 8.250 nan 0.000 0.480 216 D N 2.826 123.078 120.400 -0.246 0.000 4.365 216 D HA -0.262 4.376 4.640 -0.004 0.000 0.211 216 D C 0.838 177.106 176.300 -0.053 0.000 1.059 216 D CA 2.322 56.255 54.000 -0.113 0.000 2.239 216 D CB -1.019 39.725 40.800 -0.092 0.000 1.164 216 D HN 0.752 nan 8.370 nan 0.000 0.406 217 G N 0.049 108.825 108.800 -0.040 0.000 3.765 217 G HA2 0.448 4.406 3.960 -0.004 0.000 0.153 217 G HA3 0.448 4.406 3.960 -0.004 0.000 0.153 217 G C 0.172 175.072 174.900 0.000 0.000 1.286 217 G CA 0.907 46.001 45.100 -0.010 0.000 0.814 217 G HN 0.809 nan 8.290 nan 0.000 0.772 218 A N 0.765 123.580 122.820 -0.007 0.000 2.445 218 A HA 0.550 4.868 4.320 -0.004 0.000 0.242 218 A C 0.549 178.149 177.584 0.027 0.000 1.075 218 A CA -0.064 51.976 52.037 0.005 0.000 0.777 218 A CB 0.632 19.631 19.000 -0.002 0.000 1.013 218 A HN 0.690 nan 8.150 nan 0.000 0.493 219 V N 4.401 124.335 119.914 0.033 0.000 2.377 219 V HA 0.083 4.201 4.120 -0.004 0.000 0.254 219 V C 0.415 176.548 176.094 0.065 0.000 1.060 219 V CA 0.383 62.714 62.300 0.052 0.000 1.068 219 V CB -0.867 30.978 31.823 0.037 0.000 1.113 219 V HN 0.682 nan 8.190 nan 0.000 0.484 220 R N 4.164 124.724 120.500 0.101 0.000 2.575 220 R HA 0.301 4.639 4.340 -0.004 0.000 0.281 220 R C 1.069 177.463 176.300 0.157 0.000 1.272 220 R CA -0.148 56.020 56.100 0.114 0.000 1.417 220 R CB 1.242 31.611 30.300 0.115 0.000 1.121 220 R HN 0.720 nan 8.270 nan 0.000 0.583 221 G N 1.082 109.953 108.800 0.119 0.000 3.379 221 G HA2 -0.082 3.876 3.960 -0.004 0.000 0.253 221 G HA3 -0.082 3.876 3.960 -0.004 0.000 0.253 221 G C 0.374 175.330 174.900 0.093 0.000 1.262 221 G CA -0.118 45.054 45.100 0.119 0.000 0.959 221 G HN 0.382 nan 8.290 nan 0.000 0.524 222 Q N 0.690 120.543 119.800 0.089 0.000 2.294 222 Q HA 0.312 4.650 4.340 -0.004 0.000 0.257 222 Q C -0.076 175.962 176.000 0.063 0.000 0.955 222 Q CA -0.292 55.550 55.803 0.065 0.000 0.936 222 Q CB 0.489 29.261 28.738 0.055 0.000 1.188 222 Q HN 0.260 nan 8.270 nan 0.000 0.420 223 D N 0.758 121.187 120.400 0.048 0.000 2.911 223 D HA -0.197 4.441 4.640 -0.004 0.000 0.199 223 D C -0.639 175.693 176.300 0.054 0.000 1.041 223 D CA 1.197 55.219 54.000 0.036 0.000 1.013 223 D CB -1.400 39.406 40.800 0.010 0.000 1.093 223 D HN 0.653 nan 8.370 nan 0.000 0.431 224 A N 0.270 123.140 122.820 0.084 0.000 2.477 224 A HA 0.423 4.741 4.320 -0.004 0.000 0.246 224 A C 0.410 178.064 177.584 0.118 0.000 1.078 224 A CA 0.374 52.489 52.037 0.129 0.000 0.770 224 A CB 0.504 19.600 19.000 0.160 0.000 1.011 224 A HN 0.124 nan 8.150 nan 0.000 0.494 225 Q N 1.011 120.912 119.800 0.167 0.000 2.337 225 Q HA 0.528 4.865 4.340 -0.004 0.000 0.270 225 Q C -0.854 175.177 176.000 0.052 0.000 1.043 225 Q CA -0.449 55.440 55.803 0.143 0.000 0.794 225 Q CB 2.201 31.085 28.738 0.243 0.000 1.281 225 Q HN 0.699 nan 8.270 nan 0.000 0.446 226 S N 0.112 115.702 115.700 -0.183 0.000 2.532 226 S HA 0.616 5.084 4.470 -0.004 0.000 0.301 226 S C 0.578 174.666 174.600 -0.854 0.000 1.083 226 S CA -0.272 57.658 58.200 -0.450 0.000 1.025 226 S CB 1.301 64.359 63.200 -0.237 0.000 1.056 226 S HN 0.791 nan 8.310 nan 0.000 0.494 227 G N 1.440 109.429 108.800 -1.352 0.000 2.939 227 G HA2 0.471 4.429 3.960 -0.004 0.000 0.210 227 G HA3 0.471 4.429 3.960 -0.004 0.000 0.210 227 G C 0.914 175.540 174.900 -0.458 0.000 1.160 227 G CA 0.347 44.764 45.100 -1.138 0.000 0.770 227 G HN 1.501 nan 8.290 nan 0.000 0.543 228 G N -0.148 108.438 108.800 -0.356 0.000 2.642 228 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.231 228 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.231 228 G C -0.339 174.495 174.900 -0.109 0.000 1.338 228 G CA -0.196 44.798 45.100 -0.177 0.000 0.883 228 G HN 0.560 nan 8.290 nan 0.000 0.570 229 I N 1.065 121.617 120.570 -0.030 0.000 2.330 229 I HA 0.529 4.697 4.170 -0.004 0.000 0.289 229 I C 0.728 176.908 176.117 0.105 0.000 1.001 229 I CA -0.906 60.431 61.300 0.061 0.000 1.193 229 I CB 1.411 39.433 38.000 0.037 0.000 1.345 229 I HN 0.756 nan 8.210 nan 0.000 0.461 230 V N 5.014 125.032 119.914 0.175 0.000 2.960 230 V HA 0.759 4.877 4.120 -0.004 0.000 0.315 230 V C -2.757 173.463 176.094 0.212 0.000 1.087 230 V CA -2.365 60.041 62.300 0.177 0.000 0.982 230 V CB 1.851 33.747 31.823 0.123 0.000 1.039 230 V HN 0.468 nan 8.190 nan 0.000 0.437 231 P HA 0.367 nan 4.420 nan 0.000 0.286 231 P C -0.865 176.361 177.300 -0.123 0.000 1.261 231 P CA -0.318 62.736 63.100 -0.077 0.000 0.821 231 P CB 0.952 32.615 31.700 -0.061 0.000 1.013 232 N N 0.751 119.323 118.700 -0.214 0.000 2.434 232 N HA 0.141 4.879 4.740 -0.004 0.000 0.266 232 N C 1.715 177.134 175.510 -0.151 0.000 1.223 232 N CA -0.265 52.693 53.050 -0.154 0.000 0.972 232 N CB 0.550 38.956 38.487 -0.136 0.000 1.207 232 N HN 0.498 nan 8.380 nan 0.000 0.525 233 G N -0.072 108.663 108.800 -0.110 0.000 2.448 233 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.218 233 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.218 233 G C 0.706 175.542 174.900 -0.107 0.000 1.135 233 G CA 0.607 45.648 45.100 -0.099 0.000 0.784 233 G HN 0.701 nan 8.290 nan 0.000 0.543 234 D N -0.519 119.815 120.400 -0.109 0.000 2.336 234 D HA 0.225 4.863 4.640 -0.004 0.000 0.228 234 D C 1.618 177.845 176.300 -0.121 0.000 1.120 234 D CA 0.420 54.360 54.000 -0.100 0.000 0.839 234 D CB -0.458 40.297 40.800 -0.076 0.000 0.932 234 D HN 0.426 nan 8.370 nan 0.000 0.509 235 G N 0.126 108.828 108.800 -0.163 0.000 2.199 235 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.254 235 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.254 235 G C 0.558 175.319 174.900 -0.230 0.000 0.982 235 G CA 0.658 45.651 45.100 -0.178 0.000 0.632 235 G HN 0.807 nan 8.290 nan 0.000 0.529 236 T N -2.132 112.281 114.554 -0.234 0.000 2.849 236 T HA 0.738 5.086 4.350 -0.004 0.000 0.276 236 T C 0.000 174.389 174.700 -0.519 0.000 0.971 236 T CA -0.546 61.444 62.100 -0.183 0.000 0.949 236 T CB 2.009 70.844 68.868 -0.055 0.000 1.093 236 T HN 0.369 nan 8.240 nan 0.000 0.545 237 Y N -1.356 118.677 120.300 -0.444 0.000 2.630 237 Y HA 0.640 5.188 4.550 -0.003 0.000 0.337 237 Y C 0.093 175.407 175.900 -0.976 0.000 1.051 237 Y CA -0.890 56.795 58.100 -0.691 0.000 1.121 237 Y CB 2.157 40.175 38.460 -0.737 0.000 1.299 237 Y HN 1.009 nan 8.280 nan 0.000 0.498 238 H N -0.674 118.163 119.070 -0.388 0.000 2.895 238 H HA 0.667 5.221 4.556 -0.004 0.000 0.373 238 H C -1.438 173.973 175.328 0.139 0.000 1.174 238 H CA -0.380 55.595 56.048 -0.123 0.000 1.144 238 H CB 2.290 31.996 29.762 -0.093 0.000 1.793 238 H HN 0.607 nan 8.280 nan 0.000 0.551 239 T N 4.444 118.870 114.554 -0.214 0.000 3.047 239 T HA 0.323 4.671 4.350 -0.004 0.000 0.340 239 T C -2.002 172.621 174.700 -0.129 0.000 1.421 239 T CA -0.717 61.344 62.100 -0.067 0.000 1.090 239 T CB 0.441 69.321 68.868 0.020 0.000 1.292 239 T HN 0.568 nan 8.240 nan 0.000 0.480 240 W N 3.665 124.943 121.300 -0.037 0.000 2.785 240 W HA 0.779 5.437 4.660 -0.004 0.000 0.333 240 W C -2.135 174.417 176.519 0.055 0.000 1.062 240 W CA -1.087 56.259 57.345 0.002 0.000 1.233 240 W CB 0.597 30.107 29.460 0.084 0.000 1.413 240 W HN 0.475 nan 8.180 nan 0.000 0.489 241 V N 3.375 123.528 119.914 0.398 0.000 2.531 241 V HA 0.463 4.581 4.120 -0.004 0.000 0.301 241 V C 0.230 176.751 176.094 0.712 0.000 1.034 241 V CA -0.479 62.056 62.300 0.391 0.000 0.865 241 V CB 1.714 33.633 31.823 0.161 0.000 0.995 241 V HN 0.624 nan 8.190 nan 0.000 0.424 242 T N 2.640 117.609 114.554 0.692 0.000 2.940 242 T HA 0.876 5.224 4.350 -0.004 0.000 0.288 242 T C -0.710 174.117 174.700 0.211 0.000 1.033 242 T CA -0.703 61.687 62.100 0.484 0.000 1.033 242 T CB 2.325 71.394 68.868 0.335 0.000 1.079 242 T HN 0.522 nan 8.240 nan 0.000 0.496 243 I N 0.587 121.039 120.570 -0.197 0.000 2.722 243 I HA 0.378 4.546 4.170 -0.004 0.000 0.295 243 I C -1.586 174.271 176.117 -0.434 0.000 1.161 243 I CA -0.830 60.252 61.300 -0.363 0.000 1.032 243 I CB 2.244 39.849 38.000 -0.657 0.000 1.244 243 I HN 0.657 nan 8.210 nan 0.000 0.421 244 D N 6.404 126.632 120.400 -0.286 0.000 2.232 244 D HA 0.668 5.306 4.640 -0.004 0.000 0.242 244 D C -0.640 175.478 176.300 -0.304 0.000 1.093 244 D CA 0.110 53.955 54.000 -0.259 0.000 0.845 244 D CB 1.959 42.678 40.800 -0.135 0.000 1.124 244 D HN 0.588 nan 8.370 nan 0.000 0.467 245 A N 2.500 125.115 122.820 -0.343 0.000 2.498 245 A HA 0.428 4.746 4.320 -0.004 0.000 0.298 245 A C -0.373 177.102 177.584 -0.181 0.000 1.075 245 A CA -0.739 51.121 52.037 -0.295 0.000 0.714 245 A CB 1.418 20.083 19.000 -0.559 0.000 1.299 245 A HN 0.454 nan 8.150 nan 0.000 0.407 246 Q N 1.048 120.793 119.800 -0.091 0.000 2.332 246 Q HA 0.264 4.602 4.340 -0.004 0.000 0.263 246 Q C -2.246 173.688 176.000 -0.110 0.000 0.979 246 Q CA -1.440 54.314 55.803 -0.081 0.000 0.885 246 Q CB 0.448 29.162 28.738 -0.040 0.000 1.218 246 Q HN 0.375 nan 8.270 nan 0.000 0.405 247 P HA -0.028 nan 4.420 nan 0.000 0.263 247 P C 0.326 177.552 177.300 -0.123 0.000 1.195 247 P CA 0.853 63.862 63.100 -0.152 0.000 0.762 247 P CB 0.501 32.121 31.700 -0.133 0.000 0.799 248 G N 3.053 111.762 108.800 -0.152 0.000 2.176 248 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.232 248 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.232 248 G C 0.506 175.372 174.900 -0.057 0.000 0.986 248 G CA -0.183 44.857 45.100 -0.100 0.000 0.643 248 G HN 0.481 nan 8.290 nan 0.000 0.522 249 D N 1.017 121.388 120.400 -0.049 0.000 2.324 249 D HA 0.226 4.864 4.640 -0.004 0.000 0.235 249 D C 2.149 178.498 176.300 0.082 0.000 1.095 249 D CA 0.872 54.893 54.000 0.035 0.000 0.871 249 D CB -0.470 40.394 40.800 0.106 0.000 0.906 249 D HN 0.488 nan 8.370 nan 0.000 0.522 250 G N 1.485 110.266 108.800 -0.032 0.000 2.476 250 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.218 250 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.218 250 G C 1.194 176.196 174.900 0.170 0.000 1.164 250 G CA 0.700 45.781 45.100 -0.032 0.000 0.768 250 G HN 0.185 nan 8.290 nan 0.000 0.560 251 D N 0.275 120.768 120.400 0.155 0.000 2.264 251 D HA 0.005 4.643 4.640 -0.004 0.000 0.208 251 D C 2.390 178.772 176.300 0.136 0.000 0.966 251 D CA 0.657 54.757 54.000 0.166 0.000 0.864 251 D CB 0.019 40.892 40.800 0.122 0.000 0.933 251 D HN 0.352 nan 8.370 nan 0.000 0.499 252 K N -0.596 119.870 120.400 0.110 0.000 2.288 252 K HA -0.033 4.285 4.320 -0.004 0.000 0.201 252 K C -0.021 176.549 176.600 -0.049 0.000 1.048 252 K CA 0.474 56.756 56.287 -0.008 0.000 0.956 252 K CB 0.145 32.577 32.500 -0.113 0.000 0.746 252 K HN 0.235 nan 8.250 nan 0.000 0.461 253 Y N 1.278 121.643 120.300 0.108 0.000 2.342 253 Y HA 0.225 4.773 4.550 -0.004 0.000 0.334 253 Y C 0.069 176.189 175.900 0.366 0.000 1.067 253 Y CA -0.492 57.727 58.100 0.198 0.000 1.128 253 Y CB 1.480 39.964 38.460 0.041 0.000 1.200 253 Y HN -0.119 nan 8.280 nan 0.000 0.464 254 Q N 1.823 121.969 119.800 0.576 0.000 2.347 254 Q HA 0.413 4.751 4.340 -0.004 0.000 0.271 254 Q C -1.494 174.695 176.000 0.316 0.000 1.064 254 Q CA -0.827 55.224 55.803 0.414 0.000 0.800 254 Q CB 2.771 31.629 28.738 0.199 0.000 1.304 254 Q HN 0.785 nan 8.270 nan 0.000 0.438 255 c N 3.293 121.878 118.600 -0.026 0.000 2.307 255 c HA 0.525 5.093 4.570 -0.004 0.000 0.340 255 c C -0.225 173.794 174.090 -0.119 0.000 1.275 255 c CA -0.319 55.723 56.329 -0.479 0.000 1.811 255 c CB 0.137 42.148 42.510 -0.832 0.000 2.372 255 c HN 0.790 nan 8.230 nan 0.000 0.531 256 R N 4.924 125.340 120.500 -0.140 0.000 2.338 256 R HA 0.670 5.007 4.340 -0.004 0.000 0.317 256 R C -1.620 174.648 176.300 -0.053 0.000 0.968 256 R CA -0.337 55.735 56.100 -0.047 0.000 0.849 256 R CB 1.299 31.579 30.300 -0.033 0.000 1.128 256 R HN 0.668 nan 8.270 nan 0.000 0.448 257 V N 4.438 124.361 119.914 0.015 0.000 2.349 257 V HA 0.262 4.380 4.120 -0.004 0.000 0.284 257 V C -0.687 175.404 176.094 -0.005 0.000 1.014 257 V CA -0.789 61.504 62.300 -0.012 0.000 0.826 257 V CB 1.384 33.239 31.823 0.053 0.000 1.009 257 V HN 0.781 nan 8.190 nan 0.000 0.431 258 E N 4.001 124.178 120.200 -0.038 0.000 2.146 258 E HA 0.558 4.906 4.350 -0.004 0.000 0.282 258 E C -0.544 176.064 176.600 0.013 0.000 0.989 258 E CA -0.188 56.202 56.400 -0.017 0.000 0.799 258 E CB 1.024 30.703 29.700 -0.034 0.000 1.088 258 E HN 0.752 nan 8.360 nan 0.000 0.397 259 H N 1.399 120.413 119.070 -0.093 0.000 3.064 259 H HA 0.302 4.855 4.556 -0.004 0.000 0.352 259 H C -0.031 175.270 175.328 -0.045 0.000 1.260 259 H CA -0.192 55.794 56.048 -0.105 0.000 1.160 259 H CB 1.611 31.285 29.762 -0.148 0.000 1.879 259 H HN 0.553 nan 8.280 nan 0.000 0.544 260 A N 2.043 124.450 122.820 -0.689 0.000 2.024 260 A HA -0.171 4.147 4.320 -0.004 0.000 0.220 260 A C 1.971 179.402 177.584 -0.255 0.000 1.164 260 A CA 2.120 53.907 52.037 -0.417 0.000 0.643 260 A CB -0.615 18.144 19.000 -0.401 0.000 0.806 260 A HN 0.643 nan 8.150 nan 0.000 0.451 261 S N -1.408 114.147 115.700 -0.241 0.000 2.558 261 S HA 0.340 4.808 4.470 -0.004 0.000 0.217 261 S C 0.327 174.980 174.600 0.088 0.000 0.975 261 S CA -0.177 58.051 58.200 0.047 0.000 0.912 261 S CB -0.344 63.011 63.200 0.259 0.000 0.776 261 S HN 0.310 nan 8.310 nan 0.000 0.526 262 L N 2.023 123.287 121.223 0.070 0.000 2.298 262 L HA 0.432 4.770 4.340 -0.004 0.000 0.284 262 L C -1.782 175.100 176.870 0.021 0.000 1.013 262 L CA -2.196 52.684 54.840 0.065 0.000 0.824 262 L CB 1.877 43.991 42.059 0.091 0.000 1.221 262 L HN -0.041 nan 8.230 nan 0.000 0.418 263 P HA -0.095 nan 4.420 nan 0.000 0.215 263 P C -0.416 176.882 177.300 -0.003 0.000 1.157 263 P CA 1.087 64.189 63.100 0.002 0.000 0.859 263 P CB 0.218 31.921 31.700 0.005 0.000 0.786 264 Q N 0.015 119.814 119.800 -0.001 0.000 2.256 264 Q HA 0.391 4.729 4.340 -0.004 0.000 0.257 264 Q C -2.467 173.529 176.000 -0.007 0.000 0.936 264 Q CA -2.817 52.980 55.803 -0.010 0.000 0.903 264 Q CB -0.447 28.280 28.738 -0.018 0.000 1.263 264 Q HN 0.086 nan 8.270 nan 0.000 0.440 265 P HA -0.018 nan 4.420 nan 0.000 0.263 265 P C 0.086 177.367 177.300 -0.032 0.000 1.175 265 P CA 0.455 63.549 63.100 -0.010 0.000 0.761 265 P CB 0.386 32.075 31.700 -0.018 0.000 0.794 266 G N 2.696 111.490 108.800 -0.009 0.000 2.476 266 G HA2 0.543 4.501 3.960 -0.004 0.000 0.269 266 G HA3 0.543 4.501 3.960 -0.004 0.000 0.269 266 G C -1.096 173.650 174.900 -0.257 0.000 1.195 266 G CA -0.502 44.523 45.100 -0.125 0.000 0.843 266 G HN 0.405 nan 8.290 nan 0.000 0.545 267 L N 0.971 121.839 121.223 -0.592 0.000 2.409 267 L HA 0.462 4.800 4.340 -0.004 0.000 0.272 267 L C -1.362 175.133 176.870 -0.627 0.000 0.980 267 L CA -0.791 53.809 54.840 -0.400 0.000 0.826 267 L CB 1.986 43.927 42.059 -0.197 0.000 1.268 267 L HN 0.506 nan 8.230 nan 0.000 0.407 268 Y N 0.434 120.740 120.300 0.010 0.000 2.442 268 Y HA 0.582 5.130 4.550 -0.004 0.000 0.344 268 Y C 0.019 175.991 175.900 0.119 0.000 0.976 268 Y CA -0.729 57.398 58.100 0.045 0.000 1.040 268 Y CB 2.516 40.989 38.460 0.021 0.000 1.228 268 Y HN 0.426 nan 8.280 nan 0.000 0.451 269 S N 0.568 116.442 115.700 0.290 0.000 2.648 269 S HA 0.257 4.725 4.470 -0.004 0.000 0.305 269 S C -1.571 173.241 174.600 0.352 0.000 1.094 269 S CA -0.906 57.485 58.200 0.318 0.000 0.983 269 S CB 1.117 64.448 63.200 0.218 0.000 1.101 269 S HN 0.678 nan 8.310 nan 0.000 0.514 270 W N 4.525 125.964 121.300 0.231 0.000 2.605 270 W HA 0.311 4.969 4.660 -0.003 0.000 0.327 270 W C 0.650 177.236 176.519 0.112 0.000 1.332 270 W CA 0.183 57.628 57.345 0.166 0.000 1.403 270 W CB -0.363 29.158 29.460 0.102 0.000 1.452 270 W HN 0.641 nan 8.180 nan 0.000 0.503 271 R N 0.000 120.238 120.500 -0.436 0.000 2.786 271 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 271 R CA 0.000 55.785 56.100 -0.525 0.000 0.921 271 R CB 0.000 29.664 30.300 -1.059 0.000 0.687 271 R HN 0.000 nan 8.270 nan 0.000 0.535