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 2ou4_1_D DATA FIRST_RESID 2 DATA SEQUENCE NKVGMFYTYW STEWMVDFPA TAKRIAGLGF DLMEISLGEF HNLSDAKKRE DATA SEQUENCE LKAVADDLGL TVMCCIGLKS EYDFASPDKS VRDAGTEYVK RLLDDCHLLG DATA SEQUENCE APVFAGLTFC AWPQSPPLDM KDKRPYVDRA IESVRRVIKV AEDYGIIYAL DATA SEQUENCE EVVNRFEQWL CNDAKEAIAF ADAVDSPACK VQLDTFHMNI EETSFRDAIL DATA SEQUENCE ACKGKMGHFH LGEANRLPPG EGRLPWDEIF GALKEIGYDG TIVMEPFMRK DATA SEQUENCE GGSVSRAVGV WRDMSNGATD EEMDERARRS LQFVRDKLA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.547 175.510 0.061 0.000 1.280 2 N CA 0.000 53.061 53.050 0.019 0.000 0.885 2 N CB 0.000 38.536 38.487 0.081 0.000 1.341 3 K N 1.505 121.949 120.400 0.073 0.000 2.310 3 K HA 0.322 4.602 4.320 -0.067 0.000 0.290 3 K C -0.131 176.565 176.600 0.161 0.000 1.077 3 K CA -0.309 56.038 56.287 0.100 0.000 0.922 3 K CB 1.034 33.588 32.500 0.090 0.000 1.057 3 K HN 0.190 nan 8.250 nan 0.000 0.479 4 V N 2.657 122.676 119.914 0.174 0.000 2.465 4 V HA 0.448 4.528 4.120 -0.067 0.000 0.279 4 V C 0.767 177.052 176.094 0.318 0.000 1.045 4 V CA -0.520 61.925 62.300 0.242 0.000 0.938 4 V CB 1.358 33.314 31.823 0.220 0.000 0.986 4 V HN 0.945 nan 8.190 nan 0.000 0.467 5 G N 3.523 112.482 108.800 0.266 0.000 2.733 5 G HA2 0.710 4.630 3.960 -0.067 0.000 0.288 5 G HA3 0.710 4.630 3.960 -0.067 0.000 0.288 5 G C -1.395 173.324 174.900 -0.302 0.000 1.373 5 G CA -0.868 44.292 45.100 0.100 0.000 0.895 5 G HN 0.576 nan 8.290 nan 0.000 0.479 6 M N 0.373 119.566 119.600 -0.678 0.000 2.456 6 M HA 0.708 5.147 4.480 -0.067 0.000 0.324 6 M C -1.418 174.696 176.300 -0.310 0.000 1.124 6 M CA -1.230 53.584 55.300 -0.811 0.000 0.959 6 M CB 1.612 33.341 32.600 -1.452 0.000 1.692 6 M HN 0.331 nan 8.290 nan 0.000 0.444 7 F N 5.312 125.046 119.950 -0.360 0.000 2.495 7 F HA 0.163 4.650 4.527 -0.066 0.000 0.365 7 F C 0.624 176.391 175.800 -0.055 0.000 1.090 7 F CA 0.309 58.220 58.000 -0.147 0.000 1.235 7 F CB 0.594 39.440 39.000 -0.256 0.000 1.119 7 F HN 0.754 nan 8.300 nan 0.000 0.562 8 Y N 2.072 122.073 120.300 -0.500 0.000 2.365 8 Y HA -0.141 4.367 4.550 -0.071 0.000 0.287 8 Y C 1.561 177.431 175.900 -0.051 0.000 1.162 8 Y CA 1.303 59.276 58.100 -0.212 0.000 1.260 8 Y CB -1.966 36.394 38.460 -0.167 0.000 0.976 8 Y HN 0.497 nan 8.280 nan 0.000 0.548 9 T N -3.233 110.975 114.554 -0.577 0.000 3.287 9 T HA 0.052 4.362 4.350 -0.067 0.000 0.253 9 T C 1.138 175.717 174.700 -0.201 0.000 0.975 9 T CA -0.253 61.581 62.100 -0.442 0.000 0.912 9 T CB -1.259 67.391 68.868 -0.364 0.000 1.071 9 T HN 0.627 nan 8.240 nan 0.000 0.578 10 Y N 0.514 120.573 120.300 -0.401 0.000 2.181 10 Y HA -0.114 4.396 4.550 -0.067 0.000 0.288 10 Y C 1.823 177.363 175.900 -0.600 0.000 1.146 10 Y CA 1.244 58.950 58.100 -0.656 0.000 1.164 10 Y CB -0.007 37.808 38.460 -1.075 0.000 0.982 10 Y HN 0.311 nan 8.280 nan 0.000 0.515 11 W N -0.568 120.586 121.300 -0.244 0.000 2.601 11 W HA 0.117 4.739 4.660 -0.063 0.000 0.292 11 W C 1.491 177.871 176.519 -0.231 0.000 1.153 11 W CA 0.793 57.959 57.345 -0.299 0.000 1.448 11 W CB -1.119 28.230 29.460 -0.186 0.000 1.113 11 W HN -0.098 nan 8.180 nan 0.000 0.548 12 S N 0.973 116.698 115.700 0.042 0.000 2.568 12 S HA 0.037 4.467 4.470 -0.067 0.000 0.282 12 S C 1.097 175.608 174.600 -0.149 0.000 1.338 12 S CA 0.774 58.933 58.200 -0.069 0.000 1.045 12 S CB 1.094 64.224 63.200 -0.117 0.000 0.873 12 S HN 0.221 nan 8.310 nan 0.000 0.516 13 T N 0.477 114.946 114.554 -0.143 0.000 3.092 13 T HA 0.383 4.693 4.350 -0.067 0.000 0.258 13 T C 0.053 174.607 174.700 -0.244 0.000 1.031 13 T CA -0.357 61.633 62.100 -0.183 0.000 0.925 13 T CB 0.056 68.849 68.868 -0.125 0.000 1.036 13 T HN 0.483 nan 8.240 nan 0.000 0.544 14 E N -0.295 119.775 120.200 -0.216 0.000 2.244 14 E HA 0.547 4.856 4.350 -0.067 0.000 0.266 14 E C -0.524 175.967 176.600 -0.182 0.000 0.914 14 E CA -0.977 55.319 56.400 -0.173 0.000 0.794 14 E CB 0.972 30.656 29.700 -0.027 0.000 1.210 14 E HN 0.321 nan 8.360 nan 0.000 0.414 15 W N 1.290 122.668 121.300 0.131 0.000 2.467 15 W HA 0.033 4.649 4.660 -0.072 0.000 0.275 15 W C 0.797 177.494 176.519 0.297 0.000 1.239 15 W CA -0.152 57.336 57.345 0.239 0.000 1.266 15 W CB 0.205 29.846 29.460 0.302 0.000 1.112 15 W HN 0.318 nan 8.180 nan 0.000 0.576 16 M N 1.201 121.034 119.600 0.389 0.000 2.233 16 M HA 0.437 4.877 4.480 -0.067 0.000 0.355 16 M C -0.332 176.007 176.300 0.065 0.000 1.191 16 M CA -1.065 54.410 55.300 0.292 0.000 1.101 16 M CB 0.629 33.383 32.600 0.256 0.000 1.592 16 M HN -0.129 nan 8.290 nan 0.000 0.461 17 V N 0.986 120.806 119.914 -0.157 0.000 3.202 17 V HA 0.612 4.691 4.120 -0.067 0.000 0.306 17 V C -1.064 174.831 176.094 -0.332 0.000 1.283 17 V CA -1.053 61.089 62.300 -0.263 0.000 1.065 17 V CB 1.829 33.463 31.823 -0.315 0.000 1.079 17 V HN 0.785 nan 8.190 nan 0.000 0.448 18 D N 0.317 120.607 120.400 -0.182 0.000 2.344 18 D HA 0.286 4.886 4.640 -0.067 0.000 0.253 18 D C 0.528 176.781 176.300 -0.077 0.000 1.255 18 D CA 0.111 54.072 54.000 -0.066 0.000 0.894 18 D CB 0.512 41.291 40.800 -0.035 0.000 1.067 18 D HN 0.502 nan 8.370 nan 0.000 0.492 19 F N 3.720 123.760 119.950 0.151 0.000 2.113 19 F HA -0.005 4.481 4.527 -0.069 0.000 0.297 19 F C -0.575 175.290 175.800 0.109 0.000 1.103 19 F CA 0.604 58.701 58.000 0.162 0.000 1.248 19 F CB -1.001 38.138 39.000 0.232 0.000 0.999 19 F HN 0.401 nan 8.300 nan 0.000 0.475 20 P HA -0.175 nan 4.420 nan 0.000 0.215 20 P C 1.436 178.794 177.300 0.096 0.000 1.157 20 P CA 2.135 65.328 63.100 0.155 0.000 0.863 20 P CB -0.168 31.602 31.700 0.118 0.000 0.787 21 A N -1.143 121.713 122.820 0.059 0.000 1.969 21 A HA -0.150 4.129 4.320 -0.067 0.000 0.218 21 A C 2.199 179.773 177.584 -0.015 0.000 1.169 21 A CA 2.178 54.216 52.037 0.003 0.000 0.635 21 A CB -1.816 17.166 19.000 -0.031 0.000 0.810 21 A HN 0.152 nan 8.150 nan 0.000 0.445 22 T N -0.045 114.520 114.554 0.020 0.000 2.904 22 T HA 0.096 4.406 4.350 -0.067 0.000 0.267 22 T C 2.191 176.963 174.700 0.120 0.000 1.059 22 T CA 1.209 63.338 62.100 0.049 0.000 1.137 22 T CB -0.279 68.647 68.868 0.098 0.000 0.879 22 T HN 0.566 nan 8.240 nan 0.000 0.467 23 A N 1.855 124.754 122.820 0.131 0.000 1.930 23 A HA -0.071 4.209 4.320 -0.067 0.000 0.217 23 A C 2.225 179.871 177.584 0.103 0.000 1.175 23 A CA 1.348 53.462 52.037 0.129 0.000 0.627 23 A CB -0.335 18.737 19.000 0.120 0.000 0.815 23 A HN 0.437 nan 8.150 nan 0.000 0.443 24 K N -0.766 119.676 120.400 0.070 0.000 2.097 24 K HA -0.111 4.169 4.320 -0.067 0.000 0.205 24 K C 2.318 178.947 176.600 0.049 0.000 1.050 24 K CA 1.392 57.709 56.287 0.050 0.000 0.938 24 K CB -0.128 32.386 32.500 0.024 0.000 0.718 24 K HN 0.462 nan 8.250 nan 0.000 0.442 25 R N 1.271 121.783 120.500 0.020 0.000 2.066 25 R HA -0.062 4.238 4.340 -0.067 0.000 0.232 25 R C 2.137 178.542 176.300 0.175 0.000 1.131 25 R CA 1.212 57.305 56.100 -0.010 0.000 0.955 25 R CB -0.180 29.963 30.300 -0.262 0.000 0.851 25 R HN 0.091 nan 8.270 nan 0.000 0.432 26 I N 0.643 121.374 120.570 0.268 0.000 2.142 26 I HA -0.233 3.897 4.170 -0.067 0.000 0.240 26 I C 2.523 178.849 176.117 0.348 0.000 1.078 26 I CA 1.317 62.851 61.300 0.389 0.000 1.343 26 I CB -0.405 37.754 38.000 0.265 0.000 1.046 26 I HN 0.324 nan 8.210 nan 0.000 0.405 27 A N 0.841 123.791 122.820 0.217 0.000 1.940 27 A HA -0.179 4.101 4.320 -0.067 0.000 0.219 27 A C 2.383 180.042 177.584 0.125 0.000 1.176 27 A CA 1.978 54.112 52.037 0.162 0.000 0.631 27 A CB -1.455 17.608 19.000 0.105 0.000 0.814 27 A HN 0.503 nan 8.150 nan 0.000 0.446 28 G N -0.617 108.253 108.800 0.117 0.000 2.471 28 G HA2 -0.040 3.880 3.960 -0.067 0.000 0.219 28 G HA3 -0.040 3.880 3.960 -0.067 0.000 0.219 28 G C 1.345 176.289 174.900 0.074 0.000 1.125 28 G CA 0.844 45.990 45.100 0.077 0.000 0.775 28 G HN 0.470 nan 8.290 nan 0.000 0.548 29 L N -0.289 121.011 121.223 0.128 0.000 2.509 29 L HA 0.269 4.569 4.340 -0.067 0.000 0.222 29 L C 2.058 178.839 176.870 -0.149 0.000 1.123 29 L CA 0.612 55.481 54.840 0.048 0.000 0.856 29 L CB 0.170 42.344 42.059 0.191 0.000 0.985 29 L HN 0.384 nan 8.230 nan 0.000 0.456 30 G N -0.898 107.842 108.800 -0.100 0.000 2.211 30 G HA2 -0.232 3.687 3.960 -0.067 0.000 0.201 30 G HA3 -0.232 3.687 3.960 -0.067 0.000 0.201 30 G C 0.095 174.887 174.900 -0.181 0.000 0.997 30 G CA -0.703 44.294 45.100 -0.171 0.000 0.652 30 G HN 0.078 nan 8.290 nan 0.000 0.500 31 F N 2.350 122.315 119.950 0.025 0.000 2.518 31 F HA 0.328 4.815 4.527 -0.066 0.000 0.359 31 F C 1.485 177.304 175.800 0.032 0.000 1.118 31 F CA 0.328 58.344 58.000 0.025 0.000 1.287 31 F CB 0.693 39.710 39.000 0.029 0.000 1.132 31 F HN 0.034 nan 8.300 nan 0.000 0.587 32 D N 1.732 122.265 120.400 0.222 0.000 2.333 32 D HA 0.061 4.661 4.640 -0.067 0.000 0.208 32 D C 0.175 176.555 176.300 0.133 0.000 0.984 32 D CA 0.659 54.741 54.000 0.135 0.000 0.873 32 D CB 0.560 41.420 40.800 0.099 0.000 0.935 32 D HN 0.204 nan 8.370 nan 0.000 0.521 33 L N 0.096 121.420 121.223 0.170 0.000 2.393 33 L HA 0.525 4.824 4.340 -0.067 0.000 0.260 33 L C -1.717 175.192 176.870 0.066 0.000 1.002 33 L CA -0.788 54.118 54.840 0.111 0.000 0.818 33 L CB 2.866 44.997 42.059 0.121 0.000 1.369 33 L HN -0.195 nan 8.230 nan 0.000 0.412 34 M N 3.264 122.879 119.600 0.025 0.000 2.213 34 M HA 0.458 4.898 4.480 -0.067 0.000 0.286 34 M C -1.689 174.582 176.300 -0.048 0.000 1.008 34 M CA -0.350 54.939 55.300 -0.018 0.000 0.937 34 M CB 1.619 34.227 32.600 0.014 0.000 1.600 34 M HN 0.760 nan 8.290 nan 0.000 0.450 35 E N 5.767 125.929 120.200 -0.063 0.000 2.113 35 E HA 0.509 4.818 4.350 -0.067 0.000 0.273 35 E C -1.409 174.987 176.600 -0.339 0.000 0.924 35 E CA -0.753 55.585 56.400 -0.104 0.000 0.764 35 E CB 1.004 30.774 29.700 0.116 0.000 1.104 35 E HN 0.699 nan 8.360 nan 0.000 0.406 36 I N 0.973 121.283 120.570 -0.433 0.000 2.750 36 I HA 0.488 4.617 4.170 -0.067 0.000 0.308 36 I C -0.091 175.658 176.117 -0.613 0.000 1.016 36 I CA -0.694 60.096 61.300 -0.849 0.000 1.098 36 I CB 1.956 39.456 38.000 -0.833 0.000 1.279 36 I HN 0.247 nan 8.210 nan 0.000 0.454 37 S N 3.367 118.674 115.700 -0.654 0.000 2.537 37 S HA 0.488 4.918 4.470 -0.067 0.000 0.275 37 S C 0.637 175.179 174.600 -0.095 0.000 1.272 37 S CA -0.658 57.496 58.200 -0.077 0.000 1.050 37 S CB 0.494 63.884 63.200 0.317 0.000 0.961 37 S HN 0.710 nan 8.310 nan 0.000 0.496 38 L N 4.611 125.838 121.223 0.007 0.000 2.591 38 L HA 0.211 4.511 4.340 -0.067 0.000 0.228 38 L C 2.405 179.411 176.870 0.227 0.000 1.133 38 L CA 0.322 55.220 54.840 0.097 0.000 0.880 38 L CB -0.837 41.271 42.059 0.081 0.000 1.033 38 L HN 0.936 nan 8.230 nan 0.000 0.450 39 G N 0.702 109.621 108.800 0.199 0.000 2.628 39 G HA2 -0.282 3.638 3.960 -0.067 0.000 0.217 39 G HA3 -0.282 3.638 3.960 -0.067 0.000 0.217 39 G C 1.375 176.448 174.900 0.290 0.000 1.240 39 G CA 0.825 46.060 45.100 0.224 0.000 0.792 39 G HN 0.416 nan 8.290 nan 0.000 0.593 40 E N -0.619 119.775 120.200 0.323 0.000 2.250 40 E HA 0.082 4.392 4.350 -0.067 0.000 0.192 40 E C 2.080 178.877 176.600 0.328 0.000 0.986 40 E CA -0.121 56.479 56.400 0.333 0.000 0.849 40 E CB -0.047 29.885 29.700 0.386 0.000 0.797 40 E HN 0.455 nan 8.360 nan 0.000 0.482 41 F N 1.622 121.676 119.950 0.174 0.000 2.171 41 F HA -0.241 4.248 4.527 -0.063 0.000 0.300 41 F C 2.337 178.122 175.800 -0.024 0.000 1.090 41 F CA 1.853 59.828 58.000 -0.041 0.000 1.293 41 F CB -0.151 38.621 39.000 -0.381 0.000 1.013 41 F HN 0.059 nan 8.300 nan 0.000 0.486 42 H N 0.323 119.462 119.070 0.115 0.000 2.457 42 H HA -0.132 4.385 4.556 -0.065 0.000 0.297 42 H C 1.439 176.735 175.328 -0.052 0.000 1.092 42 H CA 2.035 58.092 56.048 0.015 0.000 1.309 42 H CB -0.438 29.373 29.762 0.082 0.000 1.382 42 H HN 0.183 nan 8.280 nan 0.000 0.535 43 N N 0.081 118.729 118.700 -0.087 0.000 2.322 43 N HA 0.031 4.730 4.740 -0.067 0.000 0.194 43 N C -0.535 174.880 175.510 -0.159 0.000 1.126 43 N CA 0.007 52.984 53.050 -0.121 0.000 0.845 43 N CB 0.154 38.664 38.487 0.038 0.000 0.976 43 N HN 0.186 nan 8.380 nan 0.000 0.475 44 L N 0.805 121.869 121.223 -0.265 0.000 2.453 44 L HA 0.152 4.451 4.340 -0.067 0.000 0.261 44 L C 1.186 177.894 176.870 -0.269 0.000 1.179 44 L CA -0.424 54.258 54.840 -0.262 0.000 0.813 44 L CB 0.499 42.312 42.059 -0.412 0.000 1.110 44 L HN 0.059 nan 8.230 nan 0.000 0.466 45 S N 0.097 115.690 115.700 -0.179 0.000 2.576 45 S HA 0.026 4.455 4.470 -0.067 0.000 0.272 45 S C 0.691 175.187 174.600 -0.173 0.000 1.352 45 S CA -0.359 57.754 58.200 -0.144 0.000 1.021 45 S CB 0.355 63.503 63.200 -0.087 0.000 0.887 45 S HN 0.594 nan 8.310 nan 0.000 0.542 46 D N 1.869 122.189 120.400 -0.133 0.000 2.149 46 D HA -0.031 4.569 4.640 -0.067 0.000 0.198 46 D C 2.151 178.395 176.300 -0.094 0.000 0.990 46 D CA 1.844 55.774 54.000 -0.117 0.000 0.839 46 D CB -0.593 40.161 40.800 -0.077 0.000 0.948 46 D HN 0.719 nan 8.370 nan 0.000 0.460 47 A N 0.678 123.454 122.820 -0.073 0.000 1.898 47 A HA -0.172 4.108 4.320 -0.067 0.000 0.216 47 A C 2.011 179.565 177.584 -0.050 0.000 1.181 47 A CA 1.165 53.173 52.037 -0.049 0.000 0.620 47 A CB -0.190 18.790 19.000 -0.033 0.000 0.819 47 A HN -0.013 nan 8.150 nan 0.000 0.442 48 K N 0.374 120.727 120.400 -0.077 0.000 2.097 48 K HA -0.096 4.184 4.320 -0.067 0.000 0.206 48 K C 1.857 178.408 176.600 -0.082 0.000 1.049 48 K CA 1.546 57.793 56.287 -0.067 0.000 0.933 48 K CB -0.341 32.102 32.500 -0.094 0.000 0.717 48 K HN 0.559 nan 8.250 nan 0.000 0.442 49 K N 0.477 120.771 120.400 -0.175 0.000 2.025 49 K HA -0.037 4.243 4.320 -0.067 0.000 0.207 49 K C 2.133 178.744 176.600 0.018 0.000 1.049 49 K CA 0.896 57.118 56.287 -0.109 0.000 0.933 49 K CB -0.057 32.323 32.500 -0.201 0.000 0.714 49 K HN 0.041 nan 8.250 nan 0.000 0.438 50 R N 1.028 121.515 120.500 -0.022 0.000 2.189 50 R HA -0.119 4.181 4.340 -0.067 0.000 0.223 50 R C 2.110 178.412 176.300 0.004 0.000 1.092 50 R CA 0.918 57.011 56.100 -0.012 0.000 0.989 50 R CB -0.054 30.231 30.300 -0.024 0.000 0.876 50 R HN 0.439 nan 8.270 nan 0.000 0.457 51 E N 0.907 121.115 120.200 0.013 0.000 2.046 51 E HA -0.161 4.149 4.350 -0.067 0.000 0.190 51 E C 1.888 178.519 176.600 0.051 0.000 0.982 51 E CA 0.549 56.966 56.400 0.029 0.000 0.800 51 E CB 0.033 29.752 29.700 0.033 0.000 0.756 51 E HN 0.071 nan 8.360 nan 0.000 0.449 52 L N 1.523 122.795 121.223 0.082 0.000 2.131 52 L HA -0.146 4.154 4.340 -0.067 0.000 0.210 52 L C 2.116 179.016 176.870 0.050 0.000 1.092 52 L CA 1.718 56.618 54.840 0.101 0.000 0.759 52 L CB -0.376 41.779 42.059 0.161 0.000 0.903 52 L HN -0.021 nan 8.230 nan 0.000 0.435 53 K N -0.208 120.210 120.400 0.030 0.000 2.057 53 K HA 0.006 4.286 4.320 -0.067 0.000 0.206 53 K C 2.014 178.614 176.600 -0.000 0.000 1.050 53 K CA 1.248 57.533 56.287 -0.003 0.000 0.935 53 K CB -0.294 32.193 32.500 -0.022 0.000 0.715 53 K HN 0.459 nan 8.250 nan 0.000 0.439 54 A N 0.586 123.411 122.820 0.008 0.000 1.873 54 A HA -0.102 4.178 4.320 -0.067 0.000 0.215 54 A C 2.417 180.010 177.584 0.016 0.000 1.186 54 A CA 1.605 53.646 52.037 0.008 0.000 0.616 54 A CB -0.631 18.374 19.000 0.009 0.000 0.823 54 A HN 0.086 nan 8.150 nan 0.000 0.442 55 V N -0.002 119.929 119.914 0.028 0.000 2.261 55 V HA -0.251 3.829 4.120 -0.067 0.000 0.246 55 V C 3.081 179.194 176.094 0.033 0.000 1.047 55 V CA 1.983 64.304 62.300 0.035 0.000 1.015 55 V CB -1.402 30.453 31.823 0.053 0.000 0.642 55 V HN 0.618 nan 8.190 nan 0.000 0.446 56 A N 0.148 122.987 122.820 0.031 0.000 1.873 56 A HA -0.309 3.971 4.320 -0.067 0.000 0.218 56 A C 2.003 179.598 177.584 0.018 0.000 1.193 56 A CA 2.319 54.371 52.037 0.025 0.000 0.629 56 A CB -0.865 18.141 19.000 0.010 0.000 0.826 56 A HN 0.549 nan 8.150 nan 0.000 0.447 57 D N -0.407 119.998 120.400 0.008 0.000 2.106 57 D HA -0.197 4.403 4.640 -0.067 0.000 0.191 57 D C 1.626 177.932 176.300 0.010 0.000 0.997 57 D CA 1.831 55.834 54.000 0.004 0.000 0.834 57 D CB -0.736 40.062 40.800 -0.003 0.000 0.956 57 D HN 0.658 nan 8.370 nan 0.000 0.448 58 D N -0.558 119.849 120.400 0.012 0.000 2.158 58 D HA -0.153 4.447 4.640 -0.067 0.000 0.197 58 D C 1.733 178.044 176.300 0.017 0.000 0.995 58 D CA 0.734 54.742 54.000 0.014 0.000 0.846 58 D CB 0.063 40.872 40.800 0.015 0.000 0.941 58 D HN 0.013 nan 8.370 nan 0.000 0.456 59 L N -0.465 120.772 121.223 0.024 0.000 2.492 59 L HA 0.208 4.507 4.340 -0.067 0.000 0.223 59 L C 1.927 178.815 176.870 0.030 0.000 1.132 59 L CA 1.385 56.243 54.840 0.030 0.000 0.850 59 L CB -0.944 41.139 42.059 0.041 0.000 0.966 59 L HN 0.472 nan 8.230 nan 0.000 0.454 60 G N 0.774 109.589 108.800 0.024 0.000 2.143 60 G HA2 -0.297 3.623 3.960 -0.067 0.000 0.248 60 G HA3 -0.297 3.623 3.960 -0.067 0.000 0.248 60 G C 0.092 175.012 174.900 0.032 0.000 0.991 60 G CA 0.533 45.647 45.100 0.023 0.000 0.689 60 G HN 0.313 nan 8.290 nan 0.000 0.522 61 L N 1.520 122.766 121.223 0.038 0.000 2.307 61 L HA 0.778 5.077 4.340 -0.067 0.000 0.282 61 L C 0.440 177.329 176.870 0.032 0.000 1.051 61 L CA -0.191 54.678 54.840 0.049 0.000 0.804 61 L CB 1.531 43.628 42.059 0.064 0.000 1.197 61 L HN 0.068 nan 8.230 nan 0.000 0.431 62 T N 4.263 118.838 114.554 0.034 0.000 2.837 62 T HA 0.535 4.845 4.350 -0.067 0.000 0.285 62 T C -0.492 174.208 174.700 -0.001 0.000 0.984 62 T CA -0.364 61.744 62.100 0.014 0.000 1.049 62 T CB 1.275 70.156 68.868 0.021 0.000 0.947 62 T HN 0.383 nan 8.240 nan 0.000 0.472 63 V N 5.368 125.261 119.914 -0.035 0.000 2.483 63 V HA 0.635 4.715 4.120 -0.067 0.000 0.295 63 V C 0.107 176.145 176.094 -0.093 0.000 1.035 63 V CA -0.834 61.420 62.300 -0.076 0.000 0.896 63 V CB 1.241 32.989 31.823 -0.125 0.000 0.986 63 V HN 0.934 nan 8.190 nan 0.000 0.447 64 M N 3.863 123.400 119.600 -0.105 0.000 2.690 64 M HA 0.860 5.300 4.480 -0.067 0.000 0.302 64 M C -1.231 174.978 176.300 -0.152 0.000 1.234 64 M CA -0.340 54.895 55.300 -0.108 0.000 0.853 64 M CB 2.273 34.820 32.600 -0.089 0.000 1.748 64 M HN 0.502 nan 8.290 nan 0.000 0.469 65 C N 0.631 119.861 119.300 -0.117 0.000 2.771 65 C HA 0.989 5.409 4.460 -0.067 0.000 0.333 65 C C 0.033 174.973 174.990 -0.084 0.000 1.267 65 C CA -0.653 58.301 59.018 -0.106 0.000 1.721 65 C CB 1.206 28.924 27.740 -0.038 0.000 2.222 65 C HN 1.194 nan 8.230 nan 0.000 0.485 66 C N 0.604 119.852 119.300 -0.087 0.000 3.332 66 C HA 0.949 5.369 4.460 -0.067 0.000 0.329 66 C C -1.345 173.561 174.990 -0.139 0.000 1.434 66 C CA -0.470 58.436 59.018 -0.187 0.000 1.314 66 C CB 0.582 28.336 27.740 0.023 0.000 1.664 66 C HN 1.008 nan 8.230 nan 0.000 0.457 67 I N -0.233 120.190 120.570 -0.245 0.000 2.882 67 I HA 0.701 4.831 4.170 -0.067 0.000 0.298 67 I C -0.376 175.644 176.117 -0.162 0.000 1.462 67 I CA 0.212 61.442 61.300 -0.116 0.000 1.000 67 I CB 2.234 40.236 38.000 0.002 0.000 1.340 67 I HN 1.408 nan 8.210 nan 0.000 0.462 68 G N 6.487 115.268 108.800 -0.031 0.000 2.814 68 G HA2 0.548 4.468 3.960 -0.067 0.000 0.300 68 G HA3 0.548 4.468 3.960 -0.067 0.000 0.300 68 G C -0.944 174.053 174.900 0.162 0.000 1.406 68 G CA -0.521 44.626 45.100 0.079 0.000 1.041 68 G HN 0.618 nan 8.290 nan 0.000 0.532 69 L N 1.542 122.823 121.223 0.097 0.000 2.525 69 L HA 0.118 4.418 4.340 -0.067 0.000 0.278 69 L C 0.707 177.662 176.870 0.141 0.000 1.218 69 L CA -0.096 54.835 54.840 0.151 0.000 0.878 69 L CB 0.402 42.516 42.059 0.091 0.000 1.127 69 L HN 0.343 nan 8.230 nan 0.000 0.492 70 K N 1.416 121.892 120.400 0.127 0.000 2.258 70 K HA 0.098 4.378 4.320 -0.067 0.000 0.264 70 K C 1.220 177.805 176.600 -0.025 0.000 1.007 70 K CA -0.158 56.128 56.287 -0.002 0.000 0.941 70 K CB 0.819 33.241 32.500 -0.130 0.000 0.966 70 K HN 0.487 nan 8.250 nan 0.000 0.480 71 S N 1.782 117.454 115.700 -0.045 0.000 2.380 71 S HA -0.249 4.180 4.470 -0.067 0.000 0.229 71 S C 1.297 175.872 174.600 -0.041 0.000 1.043 71 S CA 2.065 60.255 58.200 -0.016 0.000 1.038 71 S CB -0.449 62.736 63.200 -0.025 0.000 0.872 71 S HN 0.714 nan 8.310 nan 0.000 0.456 72 E N 0.126 120.212 120.200 -0.190 0.000 2.409 72 E HA -0.105 4.205 4.350 -0.067 0.000 0.198 72 E C 0.542 177.023 176.600 -0.198 0.000 1.024 72 E CA 0.966 57.210 56.400 -0.260 0.000 0.861 72 E CB -0.396 29.036 29.700 -0.447 0.000 0.788 72 E HN 0.746 nan 8.360 nan 0.000 0.521 73 Y N 0.564 120.893 120.300 0.048 0.000 2.681 73 Y HA 0.154 4.663 4.550 -0.069 0.000 0.267 73 Y C 0.362 176.422 175.900 0.266 0.000 1.166 73 Y CA -1.054 57.130 58.100 0.139 0.000 1.209 73 Y CB 0.575 39.085 38.460 0.082 0.000 1.161 73 Y HN -0.074 nan 8.280 nan 0.000 0.534 74 D N 0.788 121.378 120.400 0.317 0.000 2.356 74 D HA -0.095 4.505 4.640 -0.067 0.000 0.272 74 D C 0.816 177.372 176.300 0.426 0.000 1.337 74 D CA 0.445 54.637 54.000 0.319 0.000 0.970 74 D CB 0.121 41.060 40.800 0.233 0.000 1.092 74 D HN 0.153 nan 8.370 nan 0.000 0.516 75 F N 2.553 122.617 119.950 0.189 0.000 2.287 75 F HA -0.145 4.345 4.527 -0.061 0.000 0.301 75 F C 2.326 178.228 175.800 0.170 0.000 1.069 75 F CA 1.039 59.155 58.000 0.193 0.000 1.372 75 F CB -0.482 38.666 39.000 0.246 0.000 1.056 75 F HN 0.530 nan 8.300 nan 0.000 0.523 76 A N -1.498 121.539 122.820 0.362 0.000 2.348 76 A HA 0.154 4.434 4.320 -0.067 0.000 0.224 76 A C 1.253 178.943 177.584 0.177 0.000 1.227 76 A CA 0.175 52.373 52.037 0.269 0.000 0.885 76 A CB -0.478 18.724 19.000 0.336 0.000 0.933 76 A HN 0.100 nan 8.150 nan 0.000 0.506 77 S N 1.376 117.187 115.700 0.186 0.000 2.552 77 S HA 0.149 4.578 4.470 -0.067 0.000 0.289 77 S C -0.906 173.695 174.600 0.001 0.000 1.304 77 S CA -0.575 57.699 58.200 0.123 0.000 1.063 77 S CB 0.721 64.000 63.200 0.131 0.000 0.848 77 S HN 0.335 nan 8.310 nan 0.000 0.499 78 P HA -0.003 nan 4.420 nan 0.000 0.229 78 P C -0.010 177.270 177.300 -0.033 0.000 1.160 78 P CA 0.410 63.450 63.100 -0.101 0.000 0.777 78 P CB -0.073 31.555 31.700 -0.120 0.000 0.814 79 D N 0.966 121.369 120.400 0.004 0.000 2.339 79 D HA 0.026 4.625 4.640 -0.067 0.000 0.241 79 D C 1.191 177.501 176.300 0.017 0.000 1.183 79 D CA -0.197 53.812 54.000 0.014 0.000 0.859 79 D CB 0.874 41.691 40.800 0.030 0.000 1.067 79 D HN -0.094 nan 8.370 nan 0.000 0.484 80 K N 2.123 122.526 120.400 0.005 0.000 2.147 80 K HA -0.129 4.151 4.320 -0.067 0.000 0.205 80 K C 1.571 178.181 176.600 0.018 0.000 1.049 80 K CA 0.844 57.132 56.287 0.003 0.000 0.936 80 K CB 0.242 32.738 32.500 -0.007 0.000 0.722 80 K HN 0.236 nan 8.250 nan 0.000 0.446 81 S N 0.301 116.016 115.700 0.025 0.000 2.370 81 S HA -0.134 4.295 4.470 -0.067 0.000 0.226 81 S C 1.871 176.507 174.600 0.061 0.000 1.033 81 S CA 1.457 59.679 58.200 0.037 0.000 1.011 81 S CB -0.155 63.065 63.200 0.032 0.000 0.852 81 S HN 0.149 nan 8.310 nan 0.000 0.457 82 V N 1.928 121.881 119.914 0.064 0.000 2.307 82 V HA -0.151 3.928 4.120 -0.067 0.000 0.245 82 V C 2.449 178.625 176.094 0.136 0.000 1.045 82 V CA 1.577 63.936 62.300 0.098 0.000 1.024 82 V CB -0.607 31.270 31.823 0.090 0.000 0.651 82 V HN 0.385 nan 8.190 nan 0.000 0.449 83 R N 0.101 120.654 120.500 0.089 0.000 2.083 83 R HA -0.188 4.112 4.340 -0.067 0.000 0.237 83 R C 2.077 178.384 176.300 0.011 0.000 1.137 83 R CA 1.944 58.071 56.100 0.045 0.000 0.951 83 R CB -0.626 29.662 30.300 -0.019 0.000 0.851 83 R HN 0.510 nan 8.270 nan 0.000 0.434 84 D N 0.696 121.109 120.400 0.022 0.000 2.092 84 D HA -0.142 4.457 4.640 -0.067 0.000 0.193 84 D C 1.879 178.230 176.300 0.084 0.000 0.994 84 D CA 1.699 55.713 54.000 0.022 0.000 0.828 84 D CB -0.421 40.394 40.800 0.025 0.000 0.963 84 D HN 0.239 nan 8.370 nan 0.000 0.450 85 A N 0.585 123.492 122.820 0.144 0.000 1.948 85 A HA -0.091 4.189 4.320 -0.067 0.000 0.220 85 A C 2.365 180.148 177.584 0.332 0.000 1.177 85 A CA 2.324 54.507 52.037 0.243 0.000 0.636 85 A CB -1.185 17.980 19.000 0.274 0.000 0.815 85 A HN 0.324 nan 8.150 nan 0.000 0.449 86 G N -0.552 108.471 108.800 0.371 0.000 2.404 86 G HA2 -0.200 3.720 3.960 -0.067 0.000 0.215 86 G HA3 -0.200 3.720 3.960 -0.067 0.000 0.215 86 G C 1.800 176.922 174.900 0.370 0.000 1.174 86 G CA 2.207 47.585 45.100 0.464 0.000 0.780 86 G HN 0.717 nan 8.290 nan 0.000 0.537 87 T N -0.484 114.137 114.554 0.113 0.000 2.684 87 T HA -0.143 4.167 4.350 -0.067 0.000 0.267 87 T C 2.072 176.826 174.700 0.091 0.000 1.036 87 T CA 1.859 63.973 62.100 0.022 0.000 1.148 87 T CB -0.260 68.533 68.868 -0.125 0.000 0.863 87 T HN 0.240 nan 8.240 nan 0.000 0.436 88 E N 0.369 120.612 120.200 0.071 0.000 2.077 88 E HA -0.064 4.245 4.350 -0.067 0.000 0.193 88 E C 1.799 178.408 176.600 0.015 0.000 0.989 88 E CA 1.189 57.618 56.400 0.048 0.000 0.800 88 E CB -0.725 29.015 29.700 0.067 0.000 0.746 88 E HN 0.794 nan 8.360 nan 0.000 0.452 89 Y N -0.188 120.009 120.300 -0.171 0.000 2.145 89 Y HA -0.224 4.284 4.550 -0.070 0.000 0.286 89 Y C 2.052 177.800 175.900 -0.253 0.000 1.145 89 Y CA 1.555 59.430 58.100 -0.375 0.000 1.148 89 Y CB -0.176 37.644 38.460 -1.067 0.000 0.981 89 Y HN -0.098 nan 8.280 nan 0.000 0.507 90 V N 0.800 120.659 119.914 -0.091 0.000 2.343 90 V HA -0.325 3.755 4.120 -0.067 0.000 0.247 90 V C 2.213 178.191 176.094 -0.193 0.000 1.051 90 V CA 2.325 64.570 62.300 -0.092 0.000 1.036 90 V CB -0.596 31.450 31.823 0.371 0.000 0.654 90 V HN 0.347 nan 8.190 nan 0.000 0.451 91 K N -0.497 119.860 120.400 -0.071 0.000 2.152 91 K HA -0.209 4.071 4.320 -0.067 0.000 0.206 91 K C 2.378 178.906 176.600 -0.121 0.000 1.048 91 K CA 1.380 57.631 56.287 -0.060 0.000 0.933 91 K CB -0.167 32.325 32.500 -0.013 0.000 0.721 91 K HN 0.192 nan 8.250 nan 0.000 0.447 92 R N 0.659 121.035 120.500 -0.206 0.000 2.090 92 R HA 0.037 4.337 4.340 -0.067 0.000 0.228 92 R C 1.915 178.027 176.300 -0.312 0.000 1.110 92 R CA 0.949 56.928 56.100 -0.201 0.000 0.973 92 R CB -0.207 29.963 30.300 -0.217 0.000 0.869 92 R HN 0.134 nan 8.270 nan 0.000 0.440 93 L N -0.123 120.762 121.223 -0.564 0.000 2.201 93 L HA -0.118 4.182 4.340 -0.067 0.000 0.212 93 L C 1.965 178.551 176.870 -0.473 0.000 1.105 93 L CA 0.899 55.410 54.840 -0.548 0.000 0.775 93 L CB -0.402 41.274 42.059 -0.638 0.000 0.913 93 L HN 0.198 nan 8.230 nan 0.000 0.440 94 L N -0.502 120.440 121.223 -0.469 0.000 2.156 94 L HA -0.175 4.125 4.340 -0.067 0.000 0.208 94 L C 2.189 178.930 176.870 -0.215 0.000 1.095 94 L CA 0.849 55.473 54.840 -0.359 0.000 0.770 94 L CB -0.485 41.488 42.059 -0.144 0.000 0.914 94 L HN 0.264 nan 8.230 nan 0.000 0.439 95 D N 0.110 120.465 120.400 -0.075 0.000 2.149 95 D HA -0.190 4.409 4.640 -0.067 0.000 0.198 95 D C 1.680 177.938 176.300 -0.071 0.000 0.990 95 D CA 1.227 55.221 54.000 -0.011 0.000 0.839 95 D CB -0.090 40.753 40.800 0.072 0.000 0.948 95 D HN 0.284 nan 8.370 nan 0.000 0.460 96 D N -0.229 120.131 120.400 -0.066 0.000 2.117 96 D HA -0.088 4.512 4.640 -0.067 0.000 0.198 96 D C 2.235 178.480 176.300 -0.093 0.000 0.982 96 D CA 0.507 54.499 54.000 -0.014 0.000 0.828 96 D CB -0.454 40.396 40.800 0.082 0.000 0.967 96 D HN 0.190 nan 8.370 nan 0.000 0.464 97 C N 0.160 119.354 119.300 -0.177 0.000 2.413 97 C HA -0.153 4.266 4.460 -0.067 0.000 0.276 97 C C 2.519 177.387 174.990 -0.205 0.000 1.248 97 C CA 0.679 59.586 59.018 -0.186 0.000 1.742 97 C CB -1.147 26.468 27.740 -0.207 0.000 2.017 97 C HN 0.458 nan 8.230 nan 0.000 0.481 98 H N 1.701 120.497 119.070 -0.457 0.000 2.253 98 H HA -0.143 4.372 4.556 -0.068 0.000 0.296 98 H C 1.924 177.092 175.328 -0.266 0.000 1.074 98 H CA 2.319 58.045 56.048 -0.537 0.000 1.263 98 H CB -0.611 28.538 29.762 -1.023 0.000 1.363 98 H HN 0.345 nan 8.280 nan 0.000 0.489 99 L N -0.333 120.704 121.223 -0.310 0.000 2.353 99 L HA -0.022 4.278 4.340 -0.067 0.000 0.220 99 L C 1.637 178.388 176.870 -0.198 0.000 1.133 99 L CA 1.514 56.185 54.840 -0.282 0.000 0.798 99 L CB -0.893 41.095 42.059 -0.119 0.000 0.922 99 L HN 0.358 nan 8.230 nan 0.000 0.445 100 L N 0.187 121.311 121.223 -0.165 0.000 2.509 100 L HA 0.315 4.615 4.340 -0.067 0.000 0.222 100 L C 1.656 178.444 176.870 -0.136 0.000 1.123 100 L CA 0.498 55.260 54.840 -0.131 0.000 0.856 100 L CB -0.565 41.407 42.059 -0.146 0.000 0.985 100 L HN 0.610 nan 8.230 nan 0.000 0.456 101 G N 0.704 109.403 108.800 -0.169 0.000 2.179 101 G HA2 -0.307 3.613 3.960 -0.067 0.000 0.257 101 G HA3 -0.307 3.613 3.960 -0.067 0.000 0.257 101 G C 0.434 175.285 174.900 -0.081 0.000 1.010 101 G CA 0.163 45.189 45.100 -0.124 0.000 0.736 101 G HN 0.500 nan 8.290 nan 0.000 0.513 102 A N 0.569 123.332 122.820 -0.095 0.000 2.520 102 A HA 0.590 4.870 4.320 -0.067 0.000 0.245 102 A C 0.165 177.730 177.584 -0.032 0.000 1.072 102 A CA -0.114 51.880 52.037 -0.070 0.000 0.761 102 A CB 0.578 19.526 19.000 -0.087 0.000 1.004 102 A HN 0.233 nan 8.150 nan 0.000 0.499 103 P HA 0.046 nan 4.420 nan 0.000 0.227 103 P C 0.308 177.626 177.300 0.030 0.000 1.161 103 P CA 1.029 64.138 63.100 0.016 0.000 0.788 103 P CB 0.121 31.833 31.700 0.020 0.000 0.822 104 V N -0.867 119.050 119.914 0.004 0.000 3.012 104 V HA 0.606 4.686 4.120 -0.067 0.000 0.307 104 V C -2.070 174.029 176.094 0.008 0.000 1.166 104 V CA -1.381 60.923 62.300 0.007 0.000 0.974 104 V CB 2.571 34.369 31.823 -0.042 0.000 1.040 104 V HN -0.077 nan 8.190 nan 0.000 0.428 105 F N 6.166 126.012 119.950 -0.172 0.000 2.382 105 F HA 0.888 5.386 4.527 -0.048 0.000 0.361 105 F C 0.024 175.655 175.800 -0.281 0.000 1.109 105 F CA 0.327 58.175 58.000 -0.253 0.000 1.031 105 F CB 0.993 39.803 39.000 -0.316 0.000 1.234 105 F HN 0.954 nan 8.300 nan 0.000 0.445 106 A N 3.994 126.460 122.820 -0.590 0.000 2.464 106 A HA 1.000 5.280 4.320 -0.067 0.000 0.268 106 A C 0.294 177.574 177.584 -0.507 0.000 1.244 106 A CA -0.329 51.409 52.037 -0.498 0.000 0.871 106 A CB 0.697 19.505 19.000 -0.320 0.000 1.400 106 A HN 1.765 nan 8.150 nan 0.000 0.455 107 G N -1.891 106.727 108.800 -0.303 0.000 2.482 107 G HA2 0.098 4.018 3.960 -0.067 0.000 0.214 107 G HA3 0.098 4.018 3.960 -0.067 0.000 0.214 107 G C -0.722 174.005 174.900 -0.290 0.000 1.271 107 G CA -0.270 44.661 45.100 -0.280 0.000 0.944 107 G HN 1.196 nan 8.290 nan 0.000 0.568 108 L N 2.582 123.577 121.223 -0.379 0.000 2.384 108 L HA 0.316 4.616 4.340 -0.067 0.000 0.258 108 L C 2.191 178.789 176.870 -0.454 0.000 1.266 108 L CA 1.560 56.115 54.840 -0.475 0.000 1.162 108 L CB -0.843 40.964 42.059 -0.421 0.000 1.375 108 L HN 0.965 nan 8.230 nan 0.000 0.420 109 T N -2.359 112.003 114.554 -0.321 0.000 3.122 109 T HA 0.067 4.377 4.350 -0.067 0.000 0.250 109 T C 0.731 175.362 174.700 -0.116 0.000 1.067 109 T CA -0.122 61.816 62.100 -0.269 0.000 0.966 109 T CB -0.377 68.231 68.868 -0.433 0.000 1.002 109 T HN 0.329 nan 8.240 nan 0.000 0.542 110 F N 0.120 119.899 119.950 -0.286 0.000 2.859 110 F HA 0.658 5.138 4.527 -0.078 0.000 0.324 110 F C -0.063 175.689 175.800 -0.080 0.000 1.158 110 F CA -2.092 55.783 58.000 -0.207 0.000 1.147 110 F CB -0.438 38.521 39.000 -0.068 0.000 1.137 110 F HN 0.419 nan 8.300 nan 0.000 0.516 111 C N -0.700 118.263 119.300 -0.563 0.000 3.231 111 C HA 0.848 5.268 4.460 -0.067 0.000 0.343 111 C C -0.105 174.787 174.990 -0.163 0.000 1.349 111 C CA -1.062 57.791 59.018 -0.275 0.000 1.209 111 C CB 0.778 28.277 27.740 -0.402 0.000 1.475 111 C HN 0.737 nan 8.230 nan 0.000 0.460 112 A N 0.229 123.062 122.820 0.022 0.000 2.401 112 A HA 0.644 4.924 4.320 -0.067 0.000 0.259 112 A C -1.005 176.664 177.584 0.142 0.000 1.103 112 A CA 0.140 52.231 52.037 0.089 0.000 0.789 112 A CB 0.211 19.283 19.000 0.119 0.000 1.035 112 A HN 1.663 nan 8.150 nan 0.000 0.491 113 W N 5.510 126.779 121.300 -0.051 0.000 2.683 113 W HA 0.612 5.245 4.660 -0.045 0.000 0.329 113 W C -2.389 174.131 176.519 0.001 0.000 1.037 113 W CA -1.862 55.463 57.345 -0.034 0.000 1.232 113 W CB 1.501 30.917 29.460 -0.073 0.000 1.390 113 W HN 0.611 nan 8.180 nan 0.000 0.465 114 P HA 0.386 nan 4.420 nan 0.000 0.279 114 P C -1.710 175.523 177.300 -0.112 0.000 1.276 114 P CA -0.261 62.517 63.100 -0.537 0.000 0.801 114 P CB 2.260 33.604 31.700 -0.592 0.000 1.127 115 Q N -0.583 119.238 119.800 0.034 0.000 2.574 115 Q HA 0.387 4.687 4.340 -0.067 0.000 0.265 115 Q C -1.802 174.255 176.000 0.096 0.000 0.975 115 Q CA -0.428 55.431 55.803 0.092 0.000 0.923 115 Q CB 1.472 30.337 28.738 0.212 0.000 1.518 115 Q HN 0.449 nan 8.270 nan 0.000 0.401 116 S N 3.295 118.944 115.700 -0.084 0.000 2.532 116 S HA 0.654 5.084 4.470 -0.067 0.000 0.301 116 S C -2.608 171.589 174.600 -0.671 0.000 1.083 116 S CA -1.074 56.958 58.200 -0.280 0.000 1.025 116 S CB 1.666 64.762 63.200 -0.172 0.000 1.056 116 S HN 0.493 nan 8.310 nan 0.000 0.494 117 P HA 0.167 nan 4.420 nan 0.000 0.267 117 P C -2.553 174.253 177.300 -0.823 0.000 1.201 117 P CA -0.729 61.323 63.100 -1.746 0.000 0.775 117 P CB -0.539 30.255 31.700 -1.510 0.000 0.854 118 P HA 0.081 nan 4.420 nan 0.000 0.268 118 P C 0.981 178.133 177.300 -0.245 0.000 1.205 118 P CA 0.070 62.993 63.100 -0.295 0.000 0.771 118 P CB 0.296 31.916 31.700 -0.133 0.000 0.858 119 L N 1.685 122.815 121.223 -0.155 0.000 2.137 119 L HA -0.230 4.070 4.340 -0.067 0.000 0.213 119 L C 1.236 178.052 176.870 -0.090 0.000 1.085 119 L CA 1.721 56.491 54.840 -0.116 0.000 0.760 119 L CB -0.752 41.262 42.059 -0.075 0.000 0.893 119 L HN 0.493 nan 8.230 nan 0.000 0.434 120 D N -1.987 118.374 120.400 -0.065 0.000 2.358 120 D HA -0.004 4.596 4.640 -0.067 0.000 0.224 120 D C 0.775 177.064 176.300 -0.020 0.000 1.123 120 D CA -0.071 53.911 54.000 -0.028 0.000 0.833 120 D CB -0.018 40.784 40.800 0.003 0.000 0.946 120 D HN 0.035 nan 8.370 nan 0.000 0.505 121 M N 1.924 121.474 119.600 -0.083 0.000 2.220 121 M HA 0.119 4.559 4.480 -0.067 0.000 0.343 121 M C 0.692 176.973 176.300 -0.032 0.000 1.470 121 M CA 0.232 55.484 55.300 -0.080 0.000 1.161 121 M CB 0.783 33.191 32.600 -0.319 0.000 1.737 121 M HN 0.120 nan 8.290 nan 0.000 0.464 122 K N 2.701 123.124 120.400 0.038 0.000 2.329 122 K HA 0.202 4.482 4.320 -0.067 0.000 0.198 122 K C -0.108 176.536 176.600 0.075 0.000 1.085 122 K CA -0.048 56.264 56.287 0.042 0.000 0.961 122 K CB 0.493 33.019 32.500 0.043 0.000 0.971 122 K HN 0.415 nan 8.250 nan 0.000 0.502 123 D N 1.230 121.702 120.400 0.120 0.000 2.629 123 D HA 0.126 4.725 4.640 -0.067 0.000 0.250 123 D C -0.273 176.168 176.300 0.234 0.000 1.126 123 D CA -0.735 53.351 54.000 0.143 0.000 0.852 123 D CB 1.861 42.733 40.800 0.119 0.000 1.335 123 D HN 0.261 nan 8.370 nan 0.000 0.518 124 K N 2.700 123.243 120.400 0.239 0.000 2.374 124 K HA 0.191 4.471 4.320 -0.067 0.000 0.196 124 K C 1.280 178.025 176.600 0.242 0.000 1.023 124 K CA -0.188 56.290 56.287 0.318 0.000 1.103 124 K CB 0.544 33.222 32.500 0.296 0.000 0.848 124 K HN 0.147 nan 8.250 nan 0.000 0.528 125 R N 1.380 121.981 120.500 0.168 0.000 2.094 125 R HA -0.107 4.192 4.340 -0.067 0.000 0.239 125 R C -0.799 175.570 176.300 0.114 0.000 1.137 125 R CA 1.938 58.102 56.100 0.107 0.000 0.943 125 R CB -1.427 28.916 30.300 0.071 0.000 0.850 125 R HN 0.248 nan 8.270 nan 0.000 0.433 126 P HA -0.196 nan 4.420 nan 0.000 0.215 126 P C 0.759 178.080 177.300 0.035 0.000 1.157 126 P CA 1.476 64.615 63.100 0.065 0.000 0.874 126 P CB -0.091 31.642 31.700 0.055 0.000 0.790 127 Y N -1.001 119.344 120.300 0.076 0.000 2.114 127 Y HA -0.168 4.341 4.550 -0.069 0.000 0.284 127 Y C 2.448 178.357 175.900 0.015 0.000 1.143 127 Y CA 1.013 59.147 58.100 0.057 0.000 1.135 127 Y CB -1.568 36.912 38.460 0.033 0.000 0.980 127 Y HN -0.262 nan 8.280 nan 0.000 0.499 128 V N 0.352 120.352 119.914 0.144 0.000 2.332 128 V HA -0.303 3.777 4.120 -0.067 0.000 0.248 128 V C 1.758 177.857 176.094 0.008 0.000 1.055 128 V CA 2.190 64.561 62.300 0.118 0.000 1.038 128 V CB -0.589 31.282 31.823 0.080 0.000 0.651 128 V HN 0.401 nan 8.190 nan 0.000 0.450 129 D N -0.271 120.115 120.400 -0.024 0.000 2.144 129 D HA -0.113 4.486 4.640 -0.067 0.000 0.200 129 D C 2.395 178.653 176.300 -0.069 0.000 0.978 129 D CA 1.025 54.971 54.000 -0.089 0.000 0.833 129 D CB -0.276 40.489 40.800 -0.059 0.000 0.961 129 D HN 0.393 nan 8.370 nan 0.000 0.470 130 R N 0.494 120.984 120.500 -0.017 0.000 2.115 130 R HA 0.078 4.377 4.340 -0.067 0.000 0.226 130 R C 2.151 178.489 176.300 0.064 0.000 1.100 130 R CA 0.926 57.021 56.100 -0.008 0.000 0.980 130 R CB -0.098 30.186 30.300 -0.028 0.000 0.875 130 R HN 0.094 nan 8.270 nan 0.000 0.445 131 A N 1.206 124.125 122.820 0.165 0.000 1.929 131 A HA -0.083 4.197 4.320 -0.067 0.000 0.216 131 A C 2.095 179.866 177.584 0.312 0.000 1.176 131 A CA 0.915 53.192 52.037 0.399 0.000 0.628 131 A CB -0.306 19.078 19.000 0.639 0.000 0.816 131 A HN 0.131 nan 8.150 nan 0.000 0.444 132 I N -0.418 120.067 120.570 -0.141 0.000 2.179 132 I HA -0.261 3.869 4.170 -0.067 0.000 0.242 132 I C 2.600 178.624 176.117 -0.155 0.000 1.088 132 I CA 1.750 62.779 61.300 -0.452 0.000 1.357 132 I CB -0.273 37.341 38.000 -0.644 0.000 1.051 132 I HN 0.536 nan 8.210 nan 0.000 0.409 133 E N 0.887 121.019 120.200 -0.114 0.000 2.058 133 E HA -0.236 4.074 4.350 -0.067 0.000 0.194 133 E C 2.239 178.781 176.600 -0.097 0.000 0.997 133 E CA 1.970 58.313 56.400 -0.095 0.000 0.801 133 E CB 0.054 29.703 29.700 -0.084 0.000 0.746 133 E HN 0.398 nan 8.360 nan 0.000 0.450 134 S N 0.408 116.046 115.700 -0.103 0.000 2.353 134 S HA -0.175 4.255 4.470 -0.067 0.000 0.222 134 S C 2.113 176.580 174.600 -0.223 0.000 1.035 134 S CA 1.337 59.351 58.200 -0.309 0.000 1.025 134 S CB -0.478 62.339 63.200 -0.638 0.000 0.902 134 S HN 0.449 nan 8.310 nan 0.000 0.440 135 V N 1.917 121.908 119.914 0.127 0.000 2.490 135 V HA -0.115 3.965 4.120 -0.067 0.000 0.250 135 V C 2.053 178.122 176.094 -0.043 0.000 1.061 135 V CA 1.654 64.059 62.300 0.176 0.000 1.064 135 V CB -0.569 31.393 31.823 0.230 0.000 0.670 135 V HN 0.330 nan 8.190 nan 0.000 0.461 136 R N -0.212 120.257 120.500 -0.052 0.000 2.127 136 R HA -0.072 4.228 4.340 -0.067 0.000 0.238 136 R C 2.548 178.802 176.300 -0.076 0.000 1.134 136 R CA 1.923 57.977 56.100 -0.076 0.000 0.975 136 R CB -0.327 29.924 30.300 -0.082 0.000 0.865 136 R HN 0.537 nan 8.270 nan 0.000 0.447 137 R N -0.594 119.854 120.500 -0.087 0.000 2.189 137 R HA -0.029 4.271 4.340 -0.067 0.000 0.218 137 R C 1.753 178.016 176.300 -0.061 0.000 1.074 137 R CA 0.781 56.830 56.100 -0.084 0.000 0.991 137 R CB 0.166 30.396 30.300 -0.117 0.000 0.883 137 R HN 0.073 nan 8.270 nan 0.000 0.457 138 V N -0.020 119.868 119.914 -0.043 0.000 3.570 138 V HA -0.020 4.060 4.120 -0.067 0.000 0.257 138 V C 1.624 177.724 176.094 0.010 0.000 1.272 138 V CA 0.163 62.473 62.300 0.017 0.000 1.079 138 V CB 0.333 32.241 31.823 0.142 0.000 0.829 138 V HN 0.120 nan 8.190 nan 0.000 0.454 139 I N 1.285 121.811 120.570 -0.074 0.000 2.315 139 I HA -0.280 3.849 4.170 -0.067 0.000 0.251 139 I C 2.390 178.502 176.117 -0.008 0.000 1.125 139 I CA 2.132 63.378 61.300 -0.090 0.000 1.392 139 I CB -0.274 37.640 38.000 -0.144 0.000 1.065 139 I HN 0.300 nan 8.210 nan 0.000 0.424 140 K N -0.316 120.068 120.400 -0.028 0.000 2.283 140 K HA -0.104 4.175 4.320 -0.067 0.000 0.202 140 K C 1.749 178.315 176.600 -0.057 0.000 1.048 140 K CA 1.429 57.695 56.287 -0.036 0.000 0.948 140 K CB -0.026 32.444 32.500 -0.050 0.000 0.742 140 K HN 0.292 nan 8.250 nan 0.000 0.458 141 V N 1.135 121.019 119.914 -0.050 0.000 2.453 141 V HA -0.138 3.942 4.120 -0.067 0.000 0.247 141 V C 2.447 178.512 176.094 -0.050 0.000 1.048 141 V CA 1.756 63.981 62.300 -0.125 0.000 1.049 141 V CB -0.299 31.484 31.823 -0.068 0.000 0.672 141 V HN 0.516 nan 8.190 nan 0.000 0.457 142 A N -0.306 122.582 122.820 0.114 0.000 1.929 142 A HA -0.156 4.123 4.320 -0.067 0.000 0.216 142 A C 2.149 179.826 177.584 0.156 0.000 1.176 142 A CA 1.406 53.577 52.037 0.223 0.000 0.628 142 A CB -0.334 18.867 19.000 0.334 0.000 0.816 142 A HN 0.587 nan 8.150 nan 0.000 0.444 143 E N 0.235 120.484 120.200 0.082 0.000 2.038 143 E HA -0.204 4.105 4.350 -0.067 0.000 0.195 143 E C 1.354 177.970 176.600 0.026 0.000 1.000 143 E CA 1.314 57.745 56.400 0.052 0.000 0.803 143 E CB -0.276 29.435 29.700 0.018 0.000 0.750 143 E HN 0.498 nan 8.360 nan 0.000 0.448 144 D N -0.244 120.127 120.400 -0.048 0.000 2.265 144 D HA -0.151 4.449 4.640 -0.067 0.000 0.208 144 D C 1.499 177.759 176.300 -0.066 0.000 0.977 144 D CA 1.091 55.027 54.000 -0.107 0.000 0.871 144 D CB -0.180 40.483 40.800 -0.228 0.000 0.925 144 D HN 0.359 nan 8.370 nan 0.000 0.485 145 Y N -0.274 120.001 120.300 -0.041 0.000 2.490 145 Y HA 0.121 4.630 4.550 -0.069 0.000 0.285 145 Y C 1.775 177.690 175.900 0.024 0.000 1.117 145 Y CA 0.144 58.215 58.100 -0.048 0.000 1.262 145 Y CB 0.697 39.123 38.460 -0.057 0.000 1.043 145 Y HN 0.054 nan 8.280 nan 0.000 0.553 146 G N 1.363 110.278 108.800 0.192 0.000 2.137 146 G HA2 -0.287 3.633 3.960 -0.067 0.000 0.237 146 G HA3 -0.287 3.633 3.960 -0.067 0.000 0.237 146 G C -0.162 174.816 174.900 0.131 0.000 1.002 146 G CA -0.031 45.150 45.100 0.135 0.000 0.702 146 G HN 0.267 nan 8.290 nan 0.000 0.515 147 I N 0.688 121.354 120.570 0.161 0.000 2.428 147 I HA 0.439 4.568 4.170 -0.067 0.000 0.296 147 I C 0.896 177.113 176.117 0.166 0.000 0.985 147 I CA -1.090 60.294 61.300 0.140 0.000 1.260 147 I CB 1.392 39.470 38.000 0.130 0.000 1.389 147 I HN -0.022 nan 8.210 nan 0.000 0.484 148 I N 5.783 126.440 120.570 0.146 0.000 2.416 148 I HA 0.008 4.138 4.170 -0.067 0.000 0.288 148 I C -0.693 175.559 176.117 0.224 0.000 1.051 148 I CA -0.111 61.290 61.300 0.169 0.000 1.375 148 I CB 0.253 38.332 38.000 0.132 0.000 1.407 148 I HN 0.447 nan 8.210 nan 0.000 0.516 149 Y N 7.286 127.676 120.300 0.151 0.000 2.700 149 Y HA 0.574 5.075 4.550 -0.081 0.000 0.333 149 Y C 0.366 176.328 175.900 0.103 0.000 1.036 149 Y CA -0.939 57.279 58.100 0.195 0.000 1.287 149 Y CB 0.361 38.954 38.460 0.223 0.000 1.132 149 Y HN 0.622 nan 8.280 nan 0.000 0.510 150 A N 5.631 128.529 122.820 0.130 0.000 2.340 150 A HA 0.642 4.922 4.320 -0.067 0.000 0.268 150 A C -1.063 176.542 177.584 0.034 0.000 1.100 150 A CA -0.586 51.496 52.037 0.075 0.000 0.803 150 A CB 0.372 19.389 19.000 0.028 0.000 1.043 150 A HN 0.765 nan 8.150 nan 0.000 0.488 151 L N 1.901 123.113 121.223 -0.018 0.000 2.316 151 L HA 0.391 4.691 4.340 -0.067 0.000 0.280 151 L C 0.274 177.107 176.870 -0.061 0.000 1.006 151 L CA -0.253 54.520 54.840 -0.112 0.000 0.836 151 L CB 1.330 43.007 42.059 -0.636 0.000 1.221 151 L HN 0.892 nan 8.230 nan 0.000 0.418 152 E N 2.472 122.707 120.200 0.058 0.000 2.331 152 E HA 0.344 4.654 4.350 -0.067 0.000 0.272 152 E C -1.095 175.490 176.600 -0.024 0.000 1.036 152 E CA -0.617 55.754 56.400 -0.048 0.000 0.864 152 E CB 1.544 31.165 29.700 -0.131 0.000 1.035 152 E HN 0.315 nan 8.360 nan 0.000 0.408 153 V N 6.068 125.919 119.914 -0.105 0.000 2.333 153 V HA 0.238 4.318 4.120 -0.067 0.000 0.274 153 V C 0.055 175.988 176.094 -0.267 0.000 1.028 153 V CA -0.479 61.748 62.300 -0.122 0.000 0.851 153 V CB 0.750 32.510 31.823 -0.104 0.000 1.000 153 V HN 0.543 nan 8.190 nan 0.000 0.456 154 V N 2.628 122.330 119.914 -0.354 0.000 3.019 154 V HA 0.714 4.794 4.120 -0.067 0.000 0.317 154 V C -0.012 175.900 176.094 -0.303 0.000 1.094 154 V CA -1.242 60.587 62.300 -0.784 0.000 1.000 154 V CB 1.926 33.361 31.823 -0.648 0.000 1.060 154 V HN 0.893 nan 8.190 nan 0.000 0.443 155 N N 1.866 120.521 118.700 -0.075 0.000 2.381 155 N HA 0.089 4.789 4.740 -0.067 0.000 0.241 155 N C 1.118 176.633 175.510 0.010 0.000 1.279 155 N CA 0.179 53.274 53.050 0.075 0.000 0.896 155 N CB 0.260 38.888 38.487 0.235 0.000 1.118 155 N HN 0.885 nan 8.380 nan 0.000 0.438 156 R N -0.111 120.298 120.500 -0.152 0.000 2.174 156 R HA -0.225 4.075 4.340 -0.067 0.000 0.253 156 R C 0.706 176.852 176.300 -0.257 0.000 1.165 156 R CA 1.737 57.675 56.100 -0.269 0.000 0.984 156 R CB -0.916 29.085 30.300 -0.498 0.000 0.873 156 R HN 0.573 nan 8.270 nan 0.000 0.456 157 F N 1.159 121.173 119.950 0.105 0.000 2.367 157 F HA 0.115 4.601 4.527 -0.068 0.000 0.298 157 F C 1.968 177.849 175.800 0.135 0.000 1.094 157 F CA 0.802 58.868 58.000 0.109 0.000 1.409 157 F CB -0.005 39.065 39.000 0.117 0.000 1.064 157 F HN 0.056 nan 8.300 nan 0.000 0.528 158 E N -1.409 118.992 120.200 0.334 0.000 2.415 158 E HA 0.056 4.366 4.350 -0.067 0.000 0.197 158 E C 0.720 177.505 176.600 0.309 0.000 1.007 158 E CA 0.238 56.845 56.400 0.346 0.000 0.890 158 E CB 0.508 30.538 29.700 0.549 0.000 0.891 158 E HN 0.116 nan 8.360 nan 0.000 0.496 159 Q N -1.393 118.550 119.800 0.238 0.000 2.738 159 Q HA 0.112 4.412 4.340 -0.067 0.000 0.301 159 Q C -1.251 174.918 176.000 0.282 0.000 0.901 159 Q CA -0.479 55.478 55.803 0.257 0.000 0.756 159 Q CB 1.025 29.835 28.738 0.120 0.000 1.463 159 Q HN 0.270 nan 8.270 nan 0.000 0.432 160 W N 0.849 122.147 121.300 -0.004 0.000 2.413 160 W HA 0.247 4.872 4.660 -0.058 0.000 0.288 160 W C 0.307 176.839 176.519 0.021 0.000 0.958 160 W CA 0.016 57.349 57.345 -0.019 0.000 1.333 160 W CB -0.344 29.085 29.460 -0.052 0.000 1.002 160 W HN 0.430 nan 8.180 nan 0.000 0.562 161 L N 1.718 122.660 121.223 -0.468 0.000 2.023 161 L HA 0.015 4.315 4.340 -0.067 0.000 0.205 161 L C 0.459 177.293 176.870 -0.060 0.000 1.073 161 L CA 1.432 56.063 54.840 -0.348 0.000 0.745 161 L CB -0.571 41.350 42.059 -0.230 0.000 0.900 161 L HN -0.185 nan 8.230 nan 0.000 0.435 162 C N 0.951 120.256 119.300 0.008 0.000 2.437 162 C HA 0.273 4.693 4.460 -0.067 0.000 0.307 162 C C 1.104 176.083 174.990 -0.019 0.000 1.093 162 C CA -1.017 57.999 59.018 -0.002 0.000 1.463 162 C CB 0.178 27.882 27.740 -0.061 0.000 1.926 162 C HN 0.338 nan 8.230 nan 0.000 0.420 163 N N 1.751 120.434 118.700 -0.029 0.000 2.392 163 N HA 0.026 4.726 4.740 -0.067 0.000 0.177 163 N C 0.063 175.532 175.510 -0.068 0.000 1.066 163 N CA 0.699 53.719 53.050 -0.051 0.000 0.895 163 N CB 0.503 38.962 38.487 -0.047 0.000 0.988 163 N HN 0.863 nan 8.380 nan 0.000 0.457 164 D N -1.843 118.520 120.400 -0.061 0.000 2.559 164 D HA 0.491 5.091 4.640 -0.067 0.000 0.250 164 D C 0.690 176.952 176.300 -0.062 0.000 1.135 164 D CA -0.792 53.166 54.000 -0.071 0.000 0.955 164 D CB 0.717 41.475 40.800 -0.071 0.000 1.442 164 D HN -0.128 nan 8.370 nan 0.000 0.471 165 A N 0.752 123.535 122.820 -0.061 0.000 1.903 165 A HA -0.284 3.996 4.320 -0.067 0.000 0.219 165 A C 1.927 179.488 177.584 -0.037 0.000 1.191 165 A CA 2.332 54.340 52.037 -0.048 0.000 0.638 165 A CB -0.908 18.071 19.000 -0.035 0.000 0.823 165 A HN 0.681 nan 8.150 nan 0.000 0.451 166 K N -0.382 119.998 120.400 -0.033 0.000 2.044 166 K HA -0.243 4.037 4.320 -0.067 0.000 0.210 166 K C 1.995 178.587 176.600 -0.013 0.000 1.049 166 K CA 1.989 58.264 56.287 -0.021 0.000 0.927 166 K CB -0.227 32.261 32.500 -0.021 0.000 0.713 166 K HN 0.678 nan 8.250 nan 0.000 0.443 167 E N -0.402 119.789 120.200 -0.015 0.000 2.077 167 E HA -0.183 4.127 4.350 -0.067 0.000 0.193 167 E C 1.966 178.572 176.600 0.011 0.000 0.989 167 E CA 1.035 57.436 56.400 0.003 0.000 0.800 167 E CB -0.103 29.596 29.700 -0.001 0.000 0.746 167 E HN 0.440 nan 8.360 nan 0.000 0.452 168 A N 1.355 124.147 122.820 -0.047 0.000 1.930 168 A HA -0.153 4.126 4.320 -0.067 0.000 0.217 168 A C 2.110 179.680 177.584 -0.023 0.000 1.175 168 A CA 0.901 52.872 52.037 -0.110 0.000 0.627 168 A CB -0.356 18.534 19.000 -0.183 0.000 0.815 168 A HN 0.111 nan 8.150 nan 0.000 0.443 169 I N 0.156 120.719 120.570 -0.012 0.000 2.226 169 I HA -0.247 3.883 4.170 -0.067 0.000 0.245 169 I C 2.869 179.002 176.117 0.027 0.000 1.100 169 I CA 1.479 62.783 61.300 0.007 0.000 1.374 169 I CB -1.647 36.353 38.000 0.001 0.000 1.057 169 I HN 0.363 nan 8.210 nan 0.000 0.413 170 A N 0.340 123.178 122.820 0.030 0.000 1.930 170 A HA -0.227 4.053 4.320 -0.067 0.000 0.217 170 A C 2.277 179.884 177.584 0.038 0.000 1.175 170 A CA 1.095 53.146 52.037 0.023 0.000 0.627 170 A CB -0.934 18.076 19.000 0.017 0.000 0.815 170 A HN 0.346 nan 8.150 nan 0.000 0.443 171 F N 1.049 120.940 119.950 -0.099 0.000 2.075 171 F HA -0.055 4.450 4.527 -0.038 0.000 0.297 171 F C 2.544 178.272 175.800 -0.120 0.000 1.113 171 F CA 1.200 59.124 58.000 -0.127 0.000 1.218 171 F CB -0.595 38.275 39.000 -0.218 0.000 0.984 171 F HN 0.235 nan 8.300 nan 0.000 0.472 172 A N -0.111 122.859 122.820 0.250 0.000 1.933 172 A HA -0.184 4.096 4.320 -0.067 0.000 0.218 172 A C 1.949 179.560 177.584 0.045 0.000 1.175 172 A CA 1.921 54.044 52.037 0.144 0.000 0.628 172 A CB -1.020 18.024 19.000 0.073 0.000 0.814 172 A HN 0.442 nan 8.150 nan 0.000 0.444 173 D N 0.229 120.641 120.400 0.020 0.000 2.123 173 D HA -0.090 4.510 4.640 -0.067 0.000 0.196 173 D C 2.208 178.484 176.300 -0.039 0.000 0.992 173 D CA 1.638 55.633 54.000 -0.008 0.000 0.833 173 D CB -0.433 40.362 40.800 -0.009 0.000 0.954 173 D HN 0.434 nan 8.370 nan 0.000 0.455 174 A N 0.425 123.196 122.820 -0.081 0.000 1.930 174 A HA -0.113 4.167 4.320 -0.067 0.000 0.217 174 A C 2.493 180.000 177.584 -0.128 0.000 1.175 174 A CA 1.019 52.979 52.037 -0.128 0.000 0.627 174 A CB -0.678 18.195 19.000 -0.211 0.000 0.815 174 A HN 0.147 nan 8.150 nan 0.000 0.443 175 V N 0.370 120.210 119.914 -0.124 0.000 2.392 175 V HA -0.209 3.870 4.120 -0.067 0.000 0.249 175 V C 1.056 177.118 176.094 -0.053 0.000 1.059 175 V CA 1.649 63.898 62.300 -0.086 0.000 1.051 175 V CB -1.142 30.671 31.823 -0.016 0.000 0.658 175 V HN 0.798 nan 8.190 nan 0.000 0.455 176 D N 0.524 120.904 120.400 -0.034 0.000 2.904 176 D HA -0.187 4.413 4.640 -0.067 0.000 0.231 176 D C -0.210 176.080 176.300 -0.016 0.000 1.185 176 D CA 1.013 54.999 54.000 -0.022 0.000 0.783 176 D CB -0.901 39.880 40.800 -0.031 0.000 0.961 176 D HN 0.522 nan 8.370 nan 0.000 0.409 177 S N 1.553 117.252 115.700 -0.002 0.000 2.572 177 S HA 0.604 5.033 4.470 -0.067 0.000 0.274 177 S C -1.999 172.617 174.600 0.026 0.000 1.150 177 S CA -0.857 57.346 58.200 0.005 0.000 0.944 177 S CB 1.911 65.107 63.200 -0.006 0.000 1.071 177 S HN 0.039 nan 8.310 nan 0.000 0.479 178 P HA 0.044 nan 4.420 nan 0.000 0.231 178 P C 0.794 178.133 177.300 0.064 0.000 1.158 178 P CA 0.717 63.842 63.100 0.042 0.000 0.763 178 P CB 0.051 31.771 31.700 0.034 0.000 0.805 179 A N -1.197 121.666 122.820 0.073 0.000 2.220 179 A HA 0.093 4.373 4.320 -0.067 0.000 0.211 179 A C 1.097 178.773 177.584 0.154 0.000 1.176 179 A CA 0.049 52.155 52.037 0.115 0.000 0.834 179 A CB -0.684 18.391 19.000 0.125 0.000 0.868 179 A HN 0.343 nan 8.150 nan 0.000 0.488 180 C N 2.454 121.822 119.300 0.112 0.000 2.281 180 C HA 0.625 5.045 4.460 -0.067 0.000 0.336 180 C C -0.292 174.765 174.990 0.111 0.000 1.217 180 C CA -0.782 58.312 59.018 0.126 0.000 1.730 180 C CB -0.853 26.922 27.740 0.059 0.000 2.338 180 C HN 0.383 nan 8.230 nan 0.000 0.521 181 K N 4.029 124.506 120.400 0.130 0.000 2.378 181 K HA 0.646 4.926 4.320 -0.067 0.000 0.244 181 K C -0.491 176.142 176.600 0.055 0.000 1.039 181 K CA -0.529 55.816 56.287 0.096 0.000 0.863 181 K CB 1.469 34.045 32.500 0.126 0.000 1.326 181 K HN 0.591 nan 8.250 nan 0.000 0.460 182 V N -1.444 118.489 119.914 0.030 0.000 2.713 182 V HA 0.494 4.574 4.120 -0.067 0.000 0.307 182 V C -0.486 175.610 176.094 0.005 0.000 1.052 182 V CA -0.574 61.712 62.300 -0.024 0.000 0.967 182 V CB 1.612 33.407 31.823 -0.047 0.000 1.019 182 V HN 0.752 nan 8.190 nan 0.000 0.459 183 Q N 3.505 123.284 119.800 -0.035 0.000 2.331 183 Q HA 0.624 4.923 4.340 -0.067 0.000 0.267 183 Q C -1.754 174.180 176.000 -0.111 0.000 1.006 183 Q CA -0.740 55.034 55.803 -0.048 0.000 0.818 183 Q CB 1.973 30.676 28.738 -0.058 0.000 1.276 183 Q HN 0.935 nan 8.270 nan 0.000 0.450 184 L N 2.249 123.389 121.223 -0.137 0.000 2.334 184 L HA 0.578 4.878 4.340 -0.067 0.000 0.270 184 L C -0.493 176.097 176.870 -0.467 0.000 1.018 184 L CA -0.825 53.890 54.840 -0.208 0.000 0.811 184 L CB 1.741 43.770 42.059 -0.050 0.000 1.271 184 L HN 0.692 nan 8.230 nan 0.000 0.443 185 D N -0.184 120.043 120.400 -0.288 0.000 2.575 185 D HA 0.104 4.703 4.640 -0.067 0.000 0.250 185 D C 0.913 177.151 176.300 -0.103 0.000 1.279 185 D CA -0.239 53.653 54.000 -0.179 0.000 0.925 185 D CB 1.934 42.872 40.800 0.229 0.000 1.261 185 D HN 0.690 nan 8.370 nan 0.000 0.567 186 T N 1.455 115.915 114.554 -0.156 0.000 2.721 186 T HA -0.249 4.061 4.350 -0.067 0.000 0.268 186 T C 1.850 176.618 174.700 0.114 0.000 1.038 186 T CA 0.892 63.021 62.100 0.049 0.000 1.145 186 T CB -0.498 68.398 68.868 0.045 0.000 0.858 186 T HN 0.411 nan 8.240 nan 0.000 0.459 187 F N 2.450 122.368 119.950 -0.053 0.000 2.102 187 F HA -0.088 4.394 4.527 -0.076 0.000 0.298 187 F C 2.500 178.209 175.800 -0.151 0.000 1.105 187 F CA 1.436 59.365 58.000 -0.119 0.000 1.239 187 F CB -0.581 38.279 39.000 -0.233 0.000 0.991 187 F HN 0.204 nan 8.300 nan 0.000 0.474 188 H N -0.041 118.888 119.070 -0.235 0.000 2.395 188 H HA -0.032 4.481 4.556 -0.071 0.000 0.299 188 H C 2.273 177.435 175.328 -0.275 0.000 1.070 188 H CA 1.835 57.684 56.048 -0.331 0.000 1.356 188 H CB -0.504 29.189 29.762 -0.115 0.000 1.401 188 H HN 0.368 nan 8.280 nan 0.000 0.524 189 M N 0.419 119.954 119.600 -0.108 0.000 2.175 189 M HA -0.144 4.296 4.480 -0.067 0.000 0.264 189 M C 2.115 178.166 176.300 -0.414 0.000 1.063 189 M CA 1.186 56.334 55.300 -0.252 0.000 1.119 189 M CB -0.280 32.171 32.600 -0.248 0.000 1.377 189 M HN 0.079 nan 8.290 nan 0.000 0.415 190 N N 0.862 119.409 118.700 -0.255 0.000 2.272 190 N HA -0.153 4.546 4.740 -0.067 0.000 0.185 190 N C 1.122 176.512 175.510 -0.199 0.000 1.014 190 N CA 1.328 54.281 53.050 -0.161 0.000 0.870 190 N CB 0.070 38.572 38.487 0.025 0.000 0.975 190 N HN 0.184 nan 8.380 nan 0.000 0.433 191 I N 0.282 120.712 120.570 -0.233 0.000 2.499 191 I HA 0.010 4.139 4.170 -0.067 0.000 0.243 191 I C 1.955 177.983 176.117 -0.149 0.000 1.085 191 I CA 0.978 62.179 61.300 -0.164 0.000 1.422 191 I CB -1.187 36.724 38.000 -0.150 0.000 1.165 191 I HN 0.121 nan 8.210 nan 0.000 0.440 192 E N 0.738 120.839 120.200 -0.166 0.000 2.140 192 E HA 0.007 4.317 4.350 -0.067 0.000 0.191 192 E C 0.482 176.978 176.600 -0.174 0.000 0.973 192 E CA 0.260 56.572 56.400 -0.147 0.000 0.829 192 E CB 0.024 29.651 29.700 -0.121 0.000 0.781 192 E HN 0.430 nan 8.360 nan 0.000 0.466 193 E N 1.091 121.139 120.200 -0.253 0.000 2.338 193 E HA 0.104 4.414 4.350 -0.067 0.000 0.272 193 E C 0.694 177.121 176.600 -0.289 0.000 1.029 193 E CA 0.026 56.258 56.400 -0.279 0.000 0.872 193 E CB 1.235 30.708 29.700 -0.378 0.000 1.015 193 E HN -0.079 nan 8.360 nan 0.000 0.417 194 T N 0.783 115.224 114.554 -0.190 0.000 2.978 194 T HA -0.049 4.261 4.350 -0.067 0.000 0.262 194 T C 0.844 175.464 174.700 -0.134 0.000 1.063 194 T CA 0.820 62.839 62.100 -0.137 0.000 1.140 194 T CB 0.213 69.033 68.868 -0.080 0.000 0.886 194 T HN 0.338 nan 8.240 nan 0.000 0.470 195 S N -0.306 115.307 115.700 -0.145 0.000 2.672 195 S HA 0.467 4.897 4.470 -0.067 0.000 0.291 195 S C 0.158 174.707 174.600 -0.084 0.000 1.145 195 S CA -0.780 57.380 58.200 -0.066 0.000 1.013 195 S CB 0.372 63.567 63.200 -0.009 0.000 1.017 195 S HN 0.127 nan 8.310 nan 0.000 0.487 196 F N 3.377 123.301 119.950 -0.043 0.000 2.113 196 F HA 0.095 4.576 4.527 -0.076 0.000 0.297 196 F C 2.594 178.378 175.800 -0.026 0.000 1.103 196 F CA 1.503 59.479 58.000 -0.041 0.000 1.248 196 F CB -0.262 38.699 39.000 -0.066 0.000 0.999 196 F HN 0.598 nan 8.300 nan 0.000 0.475 197 R N 0.759 121.372 120.500 0.188 0.000 2.080 197 R HA -0.185 4.115 4.340 -0.067 0.000 0.236 197 R C 1.877 178.208 176.300 0.052 0.000 1.137 197 R CA 2.286 58.441 56.100 0.091 0.000 0.943 197 R CB -0.493 29.847 30.300 0.067 0.000 0.846 197 R HN 0.160 nan 8.270 nan 0.000 0.431 198 D N 0.255 120.677 120.400 0.036 0.000 2.117 198 D HA -0.157 4.443 4.640 -0.067 0.000 0.197 198 D C 1.791 178.093 176.300 0.004 0.000 0.987 198 D CA 1.538 55.545 54.000 0.012 0.000 0.829 198 D CB -0.396 40.404 40.800 0.000 0.000 0.961 198 D HN 0.448 nan 8.370 nan 0.000 0.460 199 A N 0.973 123.791 122.820 -0.004 0.000 1.883 199 A HA -0.155 4.125 4.320 -0.067 0.000 0.217 199 A C 2.396 179.987 177.584 0.012 0.000 1.186 199 A CA 1.078 53.108 52.037 -0.013 0.000 0.624 199 A CB -0.783 18.190 19.000 -0.045 0.000 0.822 199 A HN 0.204 nan 8.150 nan 0.000 0.444 200 I N -0.351 120.241 120.570 0.037 0.000 2.315 200 I HA -0.217 3.913 4.170 -0.067 0.000 0.248 200 I C 2.262 178.376 176.117 -0.005 0.000 1.117 200 I CA 0.818 62.130 61.300 0.019 0.000 1.404 200 I CB -0.302 37.701 38.000 0.004 0.000 1.071 200 I HN 0.277 nan 8.210 nan 0.000 0.419 201 L N 0.630 121.855 121.223 0.005 0.000 2.083 201 L HA -0.168 4.132 4.340 -0.067 0.000 0.209 201 L C 2.762 179.635 176.870 0.005 0.000 1.083 201 L CA 1.177 56.020 54.840 0.005 0.000 0.752 201 L CB -0.653 41.411 42.059 0.010 0.000 0.899 201 L HN 0.246 nan 8.230 nan 0.000 0.433 202 A N -1.317 121.505 122.820 0.003 0.000 2.121 202 A HA -0.156 4.124 4.320 -0.067 0.000 0.218 202 A C 1.951 179.538 177.584 0.005 0.000 1.154 202 A CA 1.092 53.130 52.037 0.002 0.000 0.679 202 A CB -0.767 18.231 19.000 -0.004 0.000 0.795 202 A HN 0.572 nan 8.150 nan 0.000 0.458 203 C N 0.098 119.401 119.300 0.005 0.000 2.614 203 C HA 0.239 4.659 4.460 -0.067 0.000 0.299 203 C C 1.019 176.022 174.990 0.021 0.000 1.293 203 C CA -0.791 58.233 59.018 0.009 0.000 1.713 203 C CB -1.952 25.789 27.740 0.001 0.000 1.890 203 C HN 0.519 nan 8.230 nan 0.000 0.602 204 K N 1.141 121.554 120.400 0.022 0.000 2.472 204 K HA 0.292 4.572 4.320 -0.067 0.000 0.280 204 K C 1.348 177.977 176.600 0.048 0.000 1.028 204 K CA 1.254 57.563 56.287 0.037 0.000 1.045 204 K CB -0.047 32.470 32.500 0.029 0.000 0.902 204 K HN 0.524 nan 8.250 nan 0.000 0.478 205 G N 3.744 112.587 108.800 0.071 0.000 2.189 205 G HA2 -0.314 3.606 3.960 -0.067 0.000 0.267 205 G HA3 -0.314 3.606 3.960 -0.067 0.000 0.267 205 G C 0.377 175.323 174.900 0.076 0.000 0.975 205 G CA 0.859 46.002 45.100 0.071 0.000 0.644 205 G HN 0.722 nan 8.290 nan 0.000 0.537 206 K N -1.250 119.197 120.400 0.078 0.000 2.501 206 K HA 0.396 4.676 4.320 -0.067 0.000 0.204 206 K C 0.406 177.060 176.600 0.090 0.000 1.067 206 K CA -0.430 55.901 56.287 0.074 0.000 1.060 206 K CB 0.756 33.284 32.500 0.047 0.000 0.873 206 K HN 0.306 nan 8.250 nan 0.000 0.540 207 M N 0.750 120.425 119.600 0.125 0.000 2.120 207 M HA 0.210 4.650 4.480 -0.067 0.000 0.354 207 M C 0.767 177.236 176.300 0.282 0.000 1.287 207 M CA 0.158 55.535 55.300 0.128 0.000 1.103 207 M CB 1.289 33.876 32.600 -0.022 0.000 1.623 207 M HN 0.161 nan 8.290 nan 0.000 0.471 208 G N 2.290 111.231 108.800 0.236 0.000 2.944 208 G HA2 0.118 4.038 3.960 -0.067 0.000 0.220 208 G HA3 0.118 4.038 3.960 -0.067 0.000 0.220 208 G C -0.401 174.720 174.900 0.368 0.000 1.100 208 G CA 0.119 45.382 45.100 0.272 0.000 0.780 208 G HN 0.678 nan 8.290 nan 0.000 0.539 209 H N -1.660 117.529 119.070 0.199 0.000 3.060 209 H HA 0.575 5.085 4.556 -0.076 0.000 0.330 209 H C -2.496 172.930 175.328 0.163 0.000 1.305 209 H CA -1.631 54.531 56.048 0.189 0.000 1.209 209 H CB 1.476 31.256 29.762 0.029 0.000 1.913 209 H HN -0.098 nan 8.280 nan 0.000 0.534 210 F N 2.751 122.345 119.950 -0.592 0.000 2.574 210 F HA 0.410 4.877 4.527 -0.101 0.000 0.313 210 F C -1.122 174.464 175.800 -0.356 0.000 1.130 210 F CA -0.221 57.522 58.000 -0.429 0.000 0.936 210 F CB 1.422 40.246 39.000 -0.293 0.000 1.219 210 F HN 0.665 nan 8.300 nan 0.000 0.445 211 H N 5.620 124.301 119.070 -0.649 0.000 2.457 211 H HA 0.625 5.167 4.556 -0.024 0.000 0.335 211 H C -0.989 174.192 175.328 -0.245 0.000 1.115 211 H CA -1.041 54.799 56.048 -0.346 0.000 1.219 211 H CB 1.843 31.464 29.762 -0.235 0.000 1.471 211 H HN 0.407 nan 8.280 nan 0.000 0.491 212 L N 2.739 124.003 121.223 0.067 0.000 2.313 212 L HA 0.625 4.925 4.340 -0.067 0.000 0.283 212 L C 0.306 177.247 176.870 0.119 0.000 1.013 212 L CA -0.572 54.376 54.840 0.181 0.000 0.816 212 L CB 1.803 43.981 42.059 0.199 0.000 1.236 212 L HN 0.749 nan 8.230 nan 0.000 0.419 213 G N 1.592 110.568 108.800 0.293 0.000 2.702 213 G HA2 0.384 4.304 3.960 -0.067 0.000 0.296 213 G HA3 0.384 4.304 3.960 -0.067 0.000 0.296 213 G C -1.312 173.801 174.900 0.356 0.000 1.463 213 G CA -0.507 44.708 45.100 0.192 0.000 0.890 213 G HN 0.321 nan 8.290 nan 0.000 0.534 214 E N 0.396 120.762 120.200 0.276 0.000 2.369 214 E HA 0.435 4.745 4.350 -0.067 0.000 0.255 214 E C 1.769 178.515 176.600 0.243 0.000 1.172 214 E CA 0.177 56.753 56.400 0.292 0.000 0.932 214 E CB 1.332 31.152 29.700 0.199 0.000 1.040 214 E HN 0.568 nan 8.360 nan 0.000 0.454 215 A N 2.226 125.163 122.820 0.196 0.000 1.915 215 A HA -0.281 3.999 4.320 -0.067 0.000 0.220 215 A C 1.193 178.962 177.584 0.308 0.000 1.198 215 A CA 2.480 54.647 52.037 0.215 0.000 0.647 215 A CB -0.704 18.370 19.000 0.124 0.000 0.825 215 A HN 0.621 nan 8.150 nan 0.000 0.456 216 N N -1.849 116.956 118.700 0.175 0.000 2.279 216 N HA 0.147 4.846 4.740 -0.067 0.000 0.226 216 N C 0.157 175.647 175.510 -0.032 0.000 1.126 216 N CA 0.172 53.282 53.050 0.101 0.000 0.846 216 N CB -0.006 38.514 38.487 0.055 0.000 1.050 216 N HN 0.499 nan 8.380 nan 0.000 0.502 217 R N -1.903 118.561 120.500 -0.060 0.000 3.878 217 R HA -0.155 4.144 4.340 -0.067 0.000 0.330 217 R C -0.805 175.440 176.300 -0.093 0.000 1.186 217 R CA 0.311 56.306 56.100 -0.176 0.000 0.885 217 R CB -2.332 27.760 30.300 -0.347 0.000 1.377 217 R HN 0.226 nan 8.270 nan 0.000 0.523 218 L N 0.790 121.994 121.223 -0.031 0.000 2.454 218 L HA 0.394 4.694 4.340 -0.067 0.000 0.256 218 L C -1.694 175.150 176.870 -0.044 0.000 1.136 218 L CA -1.806 53.013 54.840 -0.035 0.000 0.804 218 L CB 0.090 42.140 42.059 -0.016 0.000 1.181 218 L HN -0.201 nan 8.230 nan 0.000 0.469 219 P HA 0.088 nan 4.420 nan 0.000 0.266 219 P C -2.520 174.677 177.300 -0.170 0.000 1.195 219 P CA -0.774 62.256 63.100 -0.117 0.000 0.768 219 P CB -0.080 31.559 31.700 -0.103 0.000 0.838 220 P HA 0.013 nan 4.420 nan 0.000 0.264 220 P C 1.050 177.852 177.300 -0.831 0.000 1.183 220 P CA 1.412 64.177 63.100 -0.558 0.000 0.763 220 P CB 0.112 31.456 31.700 -0.593 0.000 0.807 221 G N 2.455 110.471 108.800 -1.307 0.000 2.234 221 G HA2 -0.281 3.639 3.960 -0.067 0.000 0.235 221 G HA3 -0.281 3.639 3.960 -0.067 0.000 0.235 221 G C 0.966 175.377 174.900 -0.814 0.000 0.997 221 G CA -0.029 43.853 45.100 -2.030 0.000 0.623 221 G HN 0.546 nan 8.290 nan 0.000 0.514 222 E N 0.566 120.518 120.200 -0.414 0.000 2.442 222 E HA 0.341 4.650 4.350 -0.067 0.000 0.195 222 E C 1.649 178.209 176.600 -0.066 0.000 1.030 222 E CA 0.442 56.729 56.400 -0.188 0.000 0.869 222 E CB 0.302 29.929 29.700 -0.123 0.000 0.857 222 E HN 0.597 nan 8.360 nan 0.000 0.505 223 G N 0.539 109.349 108.800 0.016 0.000 3.217 223 G HA2 0.189 4.109 3.960 -0.067 0.000 0.213 223 G HA3 0.189 4.109 3.960 -0.067 0.000 0.213 223 G C 0.218 175.205 174.900 0.146 0.000 1.294 223 G CA -0.647 44.512 45.100 0.098 0.000 0.987 223 G HN 0.079 nan 8.290 nan 0.000 0.584 224 R N -0.605 119.960 120.500 0.108 0.000 2.393 224 R HA 0.351 4.650 4.340 -0.067 0.000 0.244 224 R C 0.320 176.591 176.300 -0.048 0.000 0.920 224 R CA -0.404 55.731 56.100 0.058 0.000 1.076 224 R CB -0.239 30.082 30.300 0.034 0.000 1.119 224 R HN 0.196 nan 8.270 nan 0.000 0.524 225 L N 2.661 123.789 121.223 -0.159 0.000 2.483 225 L HA 0.130 4.430 4.340 -0.067 0.000 0.276 225 L C -1.785 174.621 176.870 -0.774 0.000 1.213 225 L CA -1.710 52.758 54.840 -0.620 0.000 0.843 225 L CB 0.436 41.829 42.059 -1.109 0.000 1.107 225 L HN -0.069 nan 8.230 nan 0.000 0.487 226 P HA 0.007 nan 4.420 nan 0.000 0.235 226 P C -0.036 177.006 177.300 -0.431 0.000 1.765 226 P CA 0.076 62.898 63.100 -0.463 0.000 1.034 226 P CB -0.207 31.237 31.700 -0.426 0.000 1.984 227 W N 0.246 121.570 121.300 0.040 0.000 2.364 227 W HA -0.150 4.464 4.660 -0.076 0.000 0.281 227 W C 1.635 178.318 176.519 0.274 0.000 1.219 227 W CA 0.681 58.163 57.345 0.229 0.000 1.220 227 W CB -0.670 29.107 29.460 0.529 0.000 1.127 227 W HN 0.208 nan 8.180 nan 0.000 0.556 228 D N -0.030 120.554 120.400 0.307 0.000 2.097 228 D HA -0.197 4.403 4.640 -0.067 0.000 0.197 228 D C 1.873 178.254 176.300 0.136 0.000 0.984 228 D CA 1.523 55.648 54.000 0.208 0.000 0.826 228 D CB -0.658 40.215 40.800 0.122 0.000 0.973 228 D HN 0.300 nan 8.370 nan 0.000 0.460 229 E N 0.501 120.724 120.200 0.038 0.000 2.058 229 E HA -0.172 4.138 4.350 -0.067 0.000 0.194 229 E C 2.358 178.952 176.600 -0.010 0.000 0.997 229 E CA 0.785 57.185 56.400 -0.001 0.000 0.801 229 E CB -0.114 29.553 29.700 -0.055 0.000 0.746 229 E HN 0.215 nan 8.360 nan 0.000 0.450 230 I N -0.024 120.491 120.570 -0.091 0.000 2.127 230 I HA -0.287 3.843 4.170 -0.067 0.000 0.241 230 I C 2.222 178.254 176.117 -0.141 0.000 1.075 230 I CA 1.349 62.564 61.300 -0.141 0.000 1.334 230 I CB -0.349 37.477 38.000 -0.288 0.000 1.040 230 I HN 0.131 nan 8.210 nan 0.000 0.405 231 F N 0.636 120.636 119.950 0.082 0.000 2.186 231 F HA -0.090 4.408 4.527 -0.049 0.000 0.299 231 F C 2.540 178.342 175.800 0.004 0.000 1.090 231 F CA 1.307 59.334 58.000 0.044 0.000 1.307 231 F CB -0.991 38.050 39.000 0.069 0.000 1.019 231 F HN 0.035 nan 8.300 nan 0.000 0.489 232 G N -0.234 108.670 108.800 0.175 0.000 2.418 232 G HA2 -0.241 3.679 3.960 -0.067 0.000 0.217 232 G HA3 -0.241 3.679 3.960 -0.067 0.000 0.217 232 G C 1.899 176.829 174.900 0.050 0.000 1.158 232 G CA 0.832 45.989 45.100 0.096 0.000 0.771 232 G HN 0.433 nan 8.290 nan 0.000 0.545 233 A N 0.572 123.404 122.820 0.021 0.000 1.940 233 A HA 0.064 4.344 4.320 -0.067 0.000 0.219 233 A C 2.431 179.995 177.584 -0.034 0.000 1.176 233 A CA 1.288 53.322 52.037 -0.006 0.000 0.631 233 A CB -0.410 18.584 19.000 -0.010 0.000 0.814 233 A HN 0.365 nan 8.150 nan 0.000 0.446 234 L N -0.882 120.295 121.223 -0.078 0.000 2.083 234 L HA -0.217 4.083 4.340 -0.067 0.000 0.209 234 L C 2.605 179.496 176.870 0.035 0.000 1.083 234 L CA 1.656 56.442 54.840 -0.089 0.000 0.752 234 L CB -0.411 41.554 42.059 -0.157 0.000 0.899 234 L HN 0.402 nan 8.230 nan 0.000 0.433 235 K N -0.107 120.324 120.400 0.052 0.000 2.057 235 K HA -0.171 4.109 4.320 -0.067 0.000 0.206 235 K C 1.979 178.604 176.600 0.042 0.000 1.050 235 K CA 1.179 57.500 56.287 0.057 0.000 0.935 235 K CB -0.070 32.463 32.500 0.054 0.000 0.715 235 K HN 0.315 nan 8.250 nan 0.000 0.439 236 E N 0.809 121.028 120.200 0.031 0.000 2.118 236 E HA -0.190 4.120 4.350 -0.067 0.000 0.195 236 E C 1.811 178.428 176.600 0.028 0.000 0.992 236 E CA 1.300 57.715 56.400 0.026 0.000 0.804 236 E CB -0.139 29.573 29.700 0.020 0.000 0.741 236 E HN 0.451 nan 8.360 nan 0.000 0.458 237 I N -3.327 117.262 120.570 0.031 0.000 3.812 237 I HA 0.303 4.433 4.170 -0.067 0.000 0.320 237 I C 1.014 177.173 176.117 0.069 0.000 1.276 237 I CA 0.321 61.647 61.300 0.042 0.000 1.164 237 I CB 0.027 38.046 38.000 0.032 0.000 1.009 237 I HN -0.004 nan 8.210 nan 0.000 0.431 238 G N 1.924 110.764 108.800 0.066 0.000 2.356 238 G HA2 -0.364 3.556 3.960 -0.067 0.000 0.296 238 G HA3 -0.364 3.556 3.960 -0.067 0.000 0.296 238 G C -0.048 174.903 174.900 0.085 0.000 1.022 238 G CA 0.413 45.550 45.100 0.061 0.000 0.961 238 G HN 0.748 nan 8.290 nan 0.000 0.510 239 Y N 0.671 120.959 120.300 -0.019 0.000 2.436 239 Y HA 0.404 4.940 4.550 -0.024 0.000 0.336 239 Y C 0.666 176.567 175.900 0.001 0.000 1.049 239 Y CA 0.001 58.090 58.100 -0.019 0.000 1.294 239 Y CB 0.881 39.298 38.460 -0.072 0.000 1.179 239 Y HN 0.165 nan 8.280 nan 0.000 0.520 240 D N 3.702 123.770 120.400 -0.553 0.000 2.433 240 D HA 0.146 4.746 4.640 -0.067 0.000 0.211 240 D C 0.957 176.891 176.300 -0.609 0.000 1.114 240 D CA 0.181 53.925 54.000 -0.427 0.000 0.837 240 D CB 0.361 41.042 40.800 -0.199 0.000 0.984 240 D HN 0.763 nan 8.370 nan 0.000 0.505 241 G N 0.939 108.945 108.800 -1.325 0.000 2.683 241 G HA2 0.265 4.184 3.960 -0.067 0.000 0.260 241 G HA3 0.265 4.184 3.960 -0.067 0.000 0.260 241 G C 0.574 175.365 174.900 -0.182 0.000 1.238 241 G CA -0.197 44.474 45.100 -0.717 0.000 0.934 241 G HN 0.125 nan 8.290 nan 0.000 0.534 242 T N -2.210 112.453 114.554 0.182 0.000 2.855 242 T HA 0.400 4.710 4.350 -0.067 0.000 0.322 242 T C 0.076 175.063 174.700 0.478 0.000 1.088 242 T CA 0.061 62.352 62.100 0.319 0.000 1.104 242 T CB 0.494 69.575 68.868 0.354 0.000 0.996 242 T HN 0.363 nan 8.240 nan 0.000 0.549 243 I N 1.811 122.619 120.570 0.396 0.000 2.571 243 I HA 0.430 4.560 4.170 -0.067 0.000 0.286 243 I C -0.608 175.704 176.117 0.325 0.000 1.134 243 I CA -1.238 60.288 61.300 0.377 0.000 1.052 243 I CB 2.196 40.430 38.000 0.391 0.000 1.237 243 I HN 0.747 nan 8.210 nan 0.000 0.435 244 V N 5.545 125.642 119.914 0.305 0.000 2.588 244 V HA 0.672 4.751 4.120 -0.067 0.000 0.304 244 V C -0.143 175.991 176.094 0.067 0.000 1.042 244 V CA -0.787 61.641 62.300 0.214 0.000 0.877 244 V CB 1.863 33.859 31.823 0.290 0.000 0.996 244 V HN 0.766 nan 8.190 nan 0.000 0.425 245 M N 2.433 122.012 119.600 -0.035 0.000 2.211 245 M HA 0.621 5.060 4.480 -0.067 0.000 0.356 245 M C -0.109 176.015 176.300 -0.294 0.000 1.216 245 M CA 0.200 55.423 55.300 -0.129 0.000 1.134 245 M CB 1.024 33.554 32.600 -0.117 0.000 1.564 245 M HN 0.854 nan 8.290 nan 0.000 0.463 246 E N 3.760 123.729 120.200 -0.385 0.000 3.303 246 E HA 0.433 4.743 4.350 -0.067 0.000 0.215 246 E C -2.665 173.515 176.600 -0.699 0.000 1.181 246 E CA -1.945 54.084 56.400 -0.618 0.000 0.998 246 E CB 0.993 30.207 29.700 -0.811 0.000 1.312 246 E HN 0.484 nan 8.360 nan 0.000 0.412 247 P HA 0.249 nan 4.420 nan 0.000 0.285 247 P C -1.137 175.770 177.300 -0.655 0.000 1.259 247 P CA -0.219 62.622 63.100 -0.431 0.000 0.794 247 P CB 0.396 32.002 31.700 -0.156 0.000 0.940 248 F N 2.274 122.102 119.950 -0.204 0.000 2.577 248 F HA 0.423 4.904 4.527 -0.076 0.000 0.344 248 F C 1.044 176.707 175.800 -0.227 0.000 1.145 248 F CA -0.172 57.683 58.000 -0.242 0.000 0.996 248 F CB 1.334 40.150 39.000 -0.307 0.000 1.248 248 F HN 0.183 nan 8.300 nan 0.000 0.447 249 M N 1.074 120.628 119.600 -0.077 0.000 2.296 249 M HA 0.284 4.724 4.480 -0.067 0.000 0.291 249 M C 0.244 176.479 176.300 -0.109 0.000 1.013 249 M CA 0.156 55.394 55.300 -0.104 0.000 1.089 249 M CB 0.873 33.395 32.600 -0.131 0.000 1.677 249 M HN 0.253 nan 8.290 nan 0.000 0.584 250 R N 2.212 122.640 120.500 -0.120 0.000 2.407 250 R HA 0.391 4.691 4.340 -0.067 0.000 0.303 250 R C -0.305 175.931 176.300 -0.106 0.000 0.981 250 R CA -0.469 55.567 56.100 -0.107 0.000 0.905 250 R CB 1.453 31.684 30.300 -0.115 0.000 1.099 250 R HN 0.117 nan 8.270 nan 0.000 0.459 251 K N 0.073 120.425 120.400 -0.081 0.000 2.267 251 K HA 0.691 4.970 4.320 -0.067 0.000 0.236 251 K C 0.526 177.102 176.600 -0.040 0.000 1.030 251 K CA -0.304 55.941 56.287 -0.071 0.000 0.930 251 K CB 1.323 33.812 32.500 -0.018 0.000 1.182 251 K HN 0.519 nan 8.250 nan 0.000 0.474 252 G N -0.662 108.135 108.800 -0.004 0.000 2.490 252 G HA2 -0.221 3.699 3.960 -0.067 0.000 0.214 252 G HA3 -0.221 3.699 3.960 -0.067 0.000 0.214 252 G C 0.488 175.387 174.900 -0.001 0.000 1.151 252 G CA -0.146 44.960 45.100 0.010 0.000 0.684 252 G HN 0.977 nan 8.290 nan 0.000 0.518 253 G N -0.335 108.438 108.800 -0.046 0.000 2.535 253 G HA2 0.483 4.403 3.960 -0.067 0.000 0.282 253 G HA3 0.483 4.403 3.960 -0.067 0.000 0.282 253 G C 1.241 176.105 174.900 -0.060 0.000 1.350 253 G CA 1.167 46.232 45.100 -0.059 0.000 1.039 253 G HN 1.046 nan 8.290 nan 0.000 0.509 254 S N -1.629 114.030 115.700 -0.068 0.000 2.387 254 S HA -0.152 4.278 4.470 -0.067 0.000 0.226 254 S C 2.572 177.111 174.600 -0.100 0.000 1.026 254 S CA 1.800 60.001 58.200 0.001 0.000 0.972 254 S CB -0.486 62.807 63.200 0.155 0.000 0.814 254 S HN 0.967 nan 8.310 nan 0.000 0.477 255 V N 0.592 120.220 119.914 -0.476 0.000 2.427 255 V HA -0.037 4.043 4.120 -0.067 0.000 0.248 255 V C 2.073 177.943 176.094 -0.374 0.000 1.051 255 V CA 2.263 64.186 62.300 -0.629 0.000 1.048 255 V CB -1.399 29.794 31.823 -1.049 0.000 0.666 255 V HN 0.473 nan 8.190 nan 0.000 0.456 256 S N 1.106 116.616 115.700 -0.316 0.000 2.377 256 S HA -0.320 4.110 4.470 -0.067 0.000 0.224 256 S C 2.062 176.400 174.600 -0.437 0.000 1.042 256 S CA 2.592 60.592 58.200 -0.333 0.000 1.086 256 S CB -0.716 62.353 63.200 -0.218 0.000 0.995 256 S HN 0.814 nan 8.310 nan 0.000 0.428 257 R N 1.618 121.966 120.500 -0.253 0.000 2.091 257 R HA -0.131 4.169 4.340 -0.067 0.000 0.238 257 R C 2.331 178.547 176.300 -0.140 0.000 1.136 257 R CA 1.516 57.526 56.100 -0.149 0.000 0.959 257 R CB -0.611 29.799 30.300 0.184 0.000 0.856 257 R HN 0.380 nan 8.270 nan 0.000 0.437 258 A N 0.860 123.634 122.820 -0.076 0.000 1.902 258 A HA -0.122 4.158 4.320 -0.067 0.000 0.217 258 A C 2.162 179.705 177.584 -0.069 0.000 1.181 258 A CA 1.819 53.835 52.037 -0.035 0.000 0.623 258 A CB -0.521 18.623 19.000 0.241 0.000 0.818 258 A HN 0.383 nan 8.150 nan 0.000 0.443 259 V N -3.800 115.959 119.914 -0.258 0.000 3.649 259 V HA 0.512 4.592 4.120 -0.067 0.000 0.275 259 V C 1.310 177.136 176.094 -0.447 0.000 1.281 259 V CA 0.595 62.660 62.300 -0.392 0.000 1.143 259 V CB -0.910 30.335 31.823 -0.963 0.000 0.892 259 V HN 1.571 nan 8.190 nan 0.000 0.441 260 G N 0.469 108.896 108.800 -0.620 0.000 2.160 260 G HA2 -0.199 3.720 3.960 -0.067 0.000 0.244 260 G HA3 -0.199 3.720 3.960 -0.067 0.000 0.244 260 G C -0.012 174.066 174.900 -1.370 0.000 1.022 260 G CA 0.078 44.562 45.100 -1.025 0.000 0.741 260 G HN 0.877 nan 8.290 nan 0.000 0.508 261 V N 0.100 119.360 119.914 -1.090 0.000 2.370 261 V HA 0.314 4.394 4.120 -0.067 0.000 0.257 261 V C 1.151 176.867 176.094 -0.630 0.000 1.064 261 V CA 0.180 62.076 62.300 -0.673 0.000 0.975 261 V CB -0.034 31.560 31.823 -0.382 0.000 1.067 261 V HN 0.479 nan 8.190 nan 0.000 0.485 262 W N 4.530 125.799 121.300 -0.052 0.000 3.211 262 W HA 0.255 4.877 4.660 -0.064 0.000 0.292 262 W C 1.091 177.587 176.519 -0.038 0.000 1.268 262 W CA -0.834 56.484 57.345 -0.045 0.000 1.702 262 W CB 0.465 29.898 29.460 -0.044 0.000 1.092 262 W HN 0.513 nan 8.180 nan 0.000 0.643 263 R N 0.166 120.740 120.500 0.123 0.000 2.740 263 R HA 0.340 4.640 4.340 -0.067 0.000 0.273 263 R C -1.321 174.985 176.300 0.010 0.000 0.998 263 R CA -0.966 55.176 56.100 0.070 0.000 0.900 263 R CB 1.077 31.417 30.300 0.066 0.000 1.223 263 R HN -0.267 nan 8.270 nan 0.000 0.466 264 D N 1.539 121.941 120.400 0.003 0.000 2.455 264 D HA 0.025 4.625 4.640 -0.067 0.000 0.241 264 D C 0.321 176.605 176.300 -0.027 0.000 1.138 264 D CA 0.152 54.139 54.000 -0.021 0.000 0.877 264 D CB 0.772 41.561 40.800 -0.018 0.000 1.187 264 D HN 0.559 nan 8.370 nan 0.000 0.451 265 M N 1.878 121.451 119.600 -0.045 0.000 2.300 265 M HA 0.016 4.456 4.480 -0.067 0.000 0.313 265 M C 1.268 177.540 176.300 -0.047 0.000 0.988 265 M CA 0.088 55.362 55.300 -0.043 0.000 1.012 265 M CB -0.254 32.313 32.600 -0.055 0.000 1.586 265 M HN 0.475 nan 8.290 nan 0.000 0.562 266 S N -0.041 115.625 115.700 -0.056 0.000 2.605 266 S HA 0.049 4.479 4.470 -0.067 0.000 0.217 266 S C 0.845 175.422 174.600 -0.039 0.000 0.958 266 S CA -0.007 58.157 58.200 -0.061 0.000 0.919 266 S CB -0.476 62.671 63.200 -0.089 0.000 0.780 266 S HN 0.522 nan 8.310 nan 0.000 0.507 267 N N 1.473 120.156 118.700 -0.028 0.000 2.727 267 N HA -0.196 4.503 4.740 -0.067 0.000 0.249 267 N C 0.845 176.345 175.510 -0.017 0.000 1.048 267 N CA 1.193 54.233 53.050 -0.018 0.000 0.714 267 N CB -1.814 36.665 38.487 -0.014 0.000 0.959 267 N HN 1.203 nan 8.380 nan 0.000 0.544 268 G N -2.177 106.610 108.800 -0.021 0.000 2.175 268 G HA2 -0.153 3.767 3.960 -0.067 0.000 0.265 268 G HA3 -0.153 3.767 3.960 -0.067 0.000 0.265 268 G C 0.461 175.351 174.900 -0.017 0.000 0.979 268 G CA 0.955 46.044 45.100 -0.018 0.000 0.663 268 G HN 1.569 nan 8.290 nan 0.000 0.533 269 A N 0.516 123.323 122.820 -0.022 0.000 2.587 269 A HA 0.522 4.802 4.320 -0.067 0.000 0.235 269 A C 1.245 178.824 177.584 -0.008 0.000 1.044 269 A CA 1.495 53.524 52.037 -0.014 0.000 0.754 269 A CB 0.017 19.004 19.000 -0.022 0.000 0.968 269 A HN 1.901 nan 8.150 nan 0.000 0.509 270 T N -0.053 114.506 114.554 0.009 0.000 2.788 270 T HA 0.292 4.601 4.350 -0.067 0.000 0.280 270 T C 0.538 175.270 174.700 0.053 0.000 0.984 270 T CA 0.113 62.223 62.100 0.018 0.000 0.972 270 T CB 0.523 69.399 68.868 0.013 0.000 1.039 270 T HN 0.514 nan 8.240 nan 0.000 0.530 271 D N 0.343 120.778 120.400 0.058 0.000 2.149 271 D HA -0.063 4.537 4.640 -0.067 0.000 0.198 271 D C 1.988 178.379 176.300 0.151 0.000 0.990 271 D CA 1.251 55.321 54.000 0.116 0.000 0.839 271 D CB -0.193 40.581 40.800 -0.043 0.000 0.948 271 D HN 0.660 nan 8.370 nan 0.000 0.460 272 E N 0.681 120.927 120.200 0.075 0.000 2.106 272 E HA -0.098 4.212 4.350 -0.067 0.000 0.192 272 E C 1.958 178.623 176.600 0.109 0.000 0.984 272 E CA 0.713 57.161 56.400 0.080 0.000 0.806 272 E CB -0.184 29.538 29.700 0.035 0.000 0.750 272 E HN 0.427 nan 8.360 nan 0.000 0.458 273 E N -0.198 120.054 120.200 0.087 0.000 2.150 273 E HA -0.103 4.207 4.350 -0.067 0.000 0.193 273 E C 1.850 178.516 176.600 0.111 0.000 0.985 273 E CA 0.716 57.161 56.400 0.075 0.000 0.814 273 E CB -0.034 29.691 29.700 0.041 0.000 0.752 273 E HN 0.207 nan 8.360 nan 0.000 0.466 274 M N 0.940 120.629 119.600 0.149 0.000 2.086 274 M HA -0.154 4.286 4.480 -0.067 0.000 0.261 274 M C 1.540 178.064 176.300 0.373 0.000 1.067 274 M CA 1.346 56.752 55.300 0.177 0.000 1.116 274 M CB -0.736 31.907 32.600 0.072 0.000 1.348 274 M HN 0.009 nan 8.290 nan 0.000 0.407 275 D N 0.568 121.231 120.400 0.438 0.000 2.116 275 D HA -0.171 4.429 4.640 -0.067 0.000 0.193 275 D C 2.032 178.472 176.300 0.232 0.000 0.998 275 D CA 1.213 55.460 54.000 0.411 0.000 0.836 275 D CB -0.233 40.745 40.800 0.297 0.000 0.951 275 D HN 0.324 nan 8.370 nan 0.000 0.449 276 E N 0.533 120.826 120.200 0.156 0.000 2.051 276 E HA -0.143 4.167 4.350 -0.067 0.000 0.192 276 E C 2.279 178.922 176.600 0.072 0.000 0.991 276 E CA 0.703 57.156 56.400 0.088 0.000 0.799 276 E CB -0.299 29.438 29.700 0.062 0.000 0.748 276 E HN 0.351 nan 8.360 nan 0.000 0.449 277 R N 0.608 121.162 120.500 0.091 0.000 2.105 277 R HA -0.067 4.233 4.340 -0.067 0.000 0.239 277 R C 2.321 178.646 176.300 0.043 0.000 1.135 277 R CA 1.287 57.424 56.100 0.061 0.000 0.967 277 R CB -0.333 30.013 30.300 0.078 0.000 0.861 277 R HN 0.133 nan 8.270 nan 0.000 0.442 278 A N 0.866 123.739 122.820 0.088 0.000 2.014 278 A HA -0.103 4.177 4.320 -0.067 0.000 0.218 278 A C 1.982 179.565 177.584 -0.002 0.000 1.163 278 A CA 0.899 52.950 52.037 0.023 0.000 0.652 278 A CB -0.204 18.815 19.000 0.032 0.000 0.808 278 A HN 0.186 nan 8.150 nan 0.000 0.449 279 R N -0.604 119.891 120.500 -0.008 0.000 2.057 279 R HA -0.018 4.281 4.340 -0.067 0.000 0.229 279 R C 2.390 178.638 176.300 -0.087 0.000 1.136 279 R CA 1.297 57.343 56.100 -0.089 0.000 0.952 279 R CB -0.302 29.973 30.300 -0.040 0.000 0.848 279 R HN 0.454 nan 8.270 nan 0.000 0.430 280 R N -0.041 120.436 120.500 -0.038 0.000 2.120 280 R HA -0.085 4.214 4.340 -0.067 0.000 0.234 280 R C 2.438 178.728 176.300 -0.017 0.000 1.123 280 R CA 1.414 57.499 56.100 -0.025 0.000 0.975 280 R CB -0.313 29.978 30.300 -0.015 0.000 0.866 280 R HN 0.114 nan 8.270 nan 0.000 0.446 281 S N 0.894 116.570 115.700 -0.041 0.000 2.383 281 S HA -0.029 4.401 4.470 -0.067 0.000 0.227 281 S C 1.850 176.449 174.600 -0.002 0.000 1.026 281 S CA 0.569 58.744 58.200 -0.043 0.000 0.981 281 S CB -0.057 63.095 63.200 -0.079 0.000 0.818 281 S HN 0.283 nan 8.310 nan 0.000 0.472 282 L N 0.988 122.165 121.223 -0.077 0.000 1.994 282 L HA -0.146 4.153 4.340 -0.067 0.000 0.208 282 L C 2.701 179.498 176.870 -0.120 0.000 1.071 282 L CA 2.167 56.907 54.840 -0.167 0.000 0.745 282 L CB -0.635 41.106 42.059 -0.530 0.000 0.892 282 L HN 0.383 nan 8.230 nan 0.000 0.431 283 Q N -0.258 119.475 119.800 -0.111 0.000 2.050 283 Q HA -0.291 4.009 4.340 -0.067 0.000 0.202 283 Q C 1.972 177.914 176.000 -0.097 0.000 0.980 283 Q CA 2.200 57.943 55.803 -0.099 0.000 0.840 283 Q CB -0.688 28.006 28.738 -0.073 0.000 0.898 283 Q HN 0.511 nan 8.270 nan 0.000 0.424 284 F N -0.592 119.252 119.950 -0.177 0.000 2.120 284 F HA -0.235 4.249 4.527 -0.072 0.000 0.300 284 F C 1.721 177.346 175.800 -0.292 0.000 1.095 284 F CA 1.548 59.421 58.000 -0.211 0.000 1.249 284 F CB -0.212 38.655 39.000 -0.222 0.000 0.995 284 F HN -0.013 nan 8.300 nan 0.000 0.480 285 V N 0.971 120.789 119.914 -0.161 0.000 2.283 285 V HA -0.240 3.840 4.120 -0.067 0.000 0.243 285 V C 2.572 178.424 176.094 -0.404 0.000 1.039 285 V CA 1.934 64.058 62.300 -0.295 0.000 1.016 285 V CB -0.683 31.151 31.823 0.018 0.000 0.650 285 V HN 0.237 nan 8.190 nan 0.000 0.449 286 R N 0.391 120.749 120.500 -0.235 0.000 2.103 286 R HA -0.196 4.104 4.340 -0.067 0.000 0.242 286 R C 1.957 178.095 176.300 -0.270 0.000 1.142 286 R CA 1.858 57.837 56.100 -0.202 0.000 0.960 286 R CB -0.867 29.348 30.300 -0.142 0.000 0.858 286 R HN 0.549 nan 8.270 nan 0.000 0.439 287 D N 0.412 120.613 120.400 -0.331 0.000 2.178 287 D HA -0.109 4.491 4.640 -0.067 0.000 0.201 287 D C 1.725 177.777 176.300 -0.412 0.000 0.980 287 D CA 1.024 54.823 54.000 -0.335 0.000 0.842 287 D CB 0.033 40.626 40.800 -0.346 0.000 0.948 287 D HN 0.077 nan 8.370 nan 0.000 0.472 288 K N -0.064 119.952 120.400 -0.641 0.000 2.262 288 K HA 0.048 4.328 4.320 -0.067 0.000 0.200 288 K C 1.896 178.189 176.600 -0.511 0.000 1.049 288 K CA -0.022 55.844 56.287 -0.701 0.000 0.979 288 K CB -0.112 31.605 32.500 -1.305 0.000 0.773 288 K HN 0.126 nan 8.250 nan 0.000 0.474 289 L N 1.220 122.160 121.223 -0.472 0.000 2.109 289 L HA 0.031 4.330 4.340 -0.067 0.000 0.207 289 L C 1.285 178.091 176.870 -0.106 0.000 1.086 289 L CA 0.886 55.615 54.840 -0.184 0.000 0.760 289 L CB -1.068 40.924 42.059 -0.112 0.000 0.910 289 L HN -0.019 nan 8.230 nan 0.000 0.437 290 A N 0.000 122.737 122.820 -0.138 0.000 2.254 290 A HA 0.000 4.280 4.320 -0.067 0.000 0.244 290 A CA 0.000 51.981 52.037 -0.093 0.000 0.836 290 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 290 A HN 0.000 nan 8.150 nan 0.000 0.486