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 3de5_1_X DATA FIRST_RESID 1 DATA SEQUENCE AAQTNAPWGL ARISSTSPGT STYYYDESAG QGScVYVIDT GIEASHPEFE DATA SEQUENCE GRAQMVKTYY YSSRDGNGHG THCAGTVGSR TYGVAKKTQL FGVKVLDDNG DATA SEQUENCE SGQYSTIIAG MDFVASDKNN RNcPKGVVAS LSLGGGYSSS VNSAAARLQS DATA SEQUENCE SGVMVAVAAG NNNADARNYS PASEPSVcTV GASDRYDRRS SFSNYGSVLD DATA SEQUENCE IFGPGTSILS TWIGGSTRSI SGTSMATPHV AGLAAYLMTL GKTTAASAcR DATA SEQUENCE YIADTANKGD LSNIPFGTVN LLAYNNYQA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.350 177.584 -0.389 0.000 1.274 1 A CA 0.000 51.753 52.037 -0.474 0.000 0.836 1 A CB 0.000 18.424 19.000 -0.960 0.000 0.831 2 A N 0.598 123.290 122.820 -0.213 0.000 2.414 2 A HA 0.696 5.032 4.320 0.027 0.000 0.286 2 A C -0.788 176.767 177.584 -0.049 0.000 1.073 2 A CA -0.133 51.863 52.037 -0.069 0.000 0.727 2 A CB 1.183 20.255 19.000 0.121 0.000 1.215 2 A HN 0.993 nan 8.150 nan 0.000 0.430 3 Q N 2.519 122.310 119.800 -0.016 0.000 2.368 3 Q HA 0.468 4.824 4.340 0.027 0.000 0.256 3 Q C 0.061 176.052 176.000 -0.014 0.000 0.980 3 Q CA -0.354 55.477 55.803 0.047 0.000 0.887 3 Q CB 0.813 29.653 28.738 0.169 0.000 1.221 3 Q HN 0.827 nan 8.270 nan 0.000 0.458 4 T N 1.215 115.760 114.554 -0.014 0.000 2.868 4 T HA 0.202 4.569 4.350 0.027 0.000 0.292 4 T C 0.438 175.135 174.700 -0.005 0.000 1.028 4 T CA -0.559 61.532 62.100 -0.015 0.000 1.059 4 T CB 0.491 69.362 68.868 0.004 0.000 0.991 4 T HN 0.800 nan 8.240 nan 0.000 0.531 5 N N 0.015 118.718 118.700 0.005 0.000 2.714 5 N HA -0.158 4.599 4.740 0.027 0.000 0.252 5 N C 0.063 175.580 175.510 0.012 0.000 1.014 5 N CA 0.821 53.881 53.050 0.017 0.000 0.735 5 N CB -1.464 37.034 38.487 0.018 0.000 0.924 5 N HN 1.085 nan 8.380 nan 0.000 0.540 6 A N 0.270 123.096 122.820 0.010 0.000 2.287 6 A HA 0.604 4.940 4.320 0.027 0.000 0.273 6 A C -1.802 175.790 177.584 0.015 0.000 1.091 6 A CA -1.019 51.015 52.037 -0.006 0.000 0.817 6 A CB 0.262 19.267 19.000 0.009 0.000 1.069 6 A HN 0.019 nan 8.150 nan 0.000 0.492 7 P HA -0.082 nan 4.420 nan 0.000 0.266 7 P C 1.002 178.289 177.300 -0.021 0.000 1.193 7 P CA -0.052 63.059 63.100 0.017 0.000 0.770 7 P CB 0.256 31.944 31.700 -0.019 0.000 0.836 8 W N 2.828 124.125 121.300 -0.005 0.000 2.350 8 W HA -0.139 4.536 4.660 0.024 0.000 0.289 8 W C 1.249 177.742 176.519 -0.045 0.000 1.215 8 W CA 1.376 58.700 57.345 -0.035 0.000 1.236 8 W CB -1.905 27.517 29.460 -0.064 0.000 1.130 8 W HN 0.396 nan 8.180 nan 0.000 0.541 9 G N 2.156 110.361 108.800 -0.993 0.000 2.402 9 G HA2 -0.193 3.783 3.960 0.027 0.000 0.216 9 G HA3 -0.193 3.783 3.960 0.027 0.000 0.216 9 G C 1.828 176.463 174.900 -0.442 0.000 1.162 9 G CA 1.347 45.802 45.100 -1.075 0.000 0.777 9 G HN 0.275 nan 8.290 nan 0.000 0.539 10 L N 0.627 121.645 121.223 -0.342 0.000 2.017 10 L HA -0.095 4.261 4.340 0.027 0.000 0.208 10 L C 3.448 180.149 176.870 -0.281 0.000 1.073 10 L CA 1.192 55.703 54.840 -0.548 0.000 0.745 10 L CB -0.627 40.998 42.059 -0.722 0.000 0.894 10 L HN 0.322 nan 8.230 nan 0.000 0.432 11 A N 0.249 123.025 122.820 -0.074 0.000 1.883 11 A HA -0.279 4.057 4.320 0.027 0.000 0.217 11 A C 2.346 180.019 177.584 0.148 0.000 1.186 11 A CA 2.030 54.124 52.037 0.094 0.000 0.624 11 A CB -0.546 18.514 19.000 0.099 0.000 0.822 11 A HN 0.284 nan 8.150 nan 0.000 0.444 12 R N -0.009 120.557 120.500 0.111 0.000 2.105 12 R HA -0.038 4.319 4.340 0.027 0.000 0.239 12 R C 1.719 178.112 176.300 0.155 0.000 1.135 12 R CA 1.526 57.718 56.100 0.153 0.000 0.967 12 R CB -0.534 29.880 30.300 0.190 0.000 0.861 12 R HN 0.492 nan 8.270 nan 0.000 0.442 13 I N 0.450 121.084 120.570 0.106 0.000 2.614 13 I HA -0.131 4.055 4.170 0.027 0.000 0.258 13 I C 1.102 177.434 176.117 0.359 0.000 1.189 13 I CA 1.548 62.950 61.300 0.171 0.000 1.462 13 I CB -0.597 37.420 38.000 0.030 0.000 1.092 13 I HN 0.287 nan 8.210 nan 0.000 0.442 14 S N -1.745 114.200 115.700 0.410 0.000 2.574 14 S HA 0.184 4.670 4.470 0.027 0.000 0.242 14 S C 0.531 175.490 174.600 0.598 0.000 0.982 14 S CA -0.507 58.007 58.200 0.524 0.000 0.977 14 S CB 0.202 63.729 63.200 0.546 0.000 0.814 14 S HN 0.187 nan 8.310 nan 0.000 0.464 15 S N 1.054 117.030 115.700 0.461 0.000 2.542 15 S HA 0.494 4.980 4.470 0.027 0.000 0.293 15 S C 0.968 175.525 174.600 -0.071 0.000 1.089 15 S CA -0.126 58.236 58.200 0.269 0.000 0.961 15 S CB 1.581 64.908 63.200 0.213 0.000 1.062 15 S HN 0.424 nan 8.310 nan 0.000 0.483 16 T N 0.368 114.832 114.554 -0.149 0.000 3.118 16 T HA 0.196 4.562 4.350 0.027 0.000 0.260 16 T C 0.660 175.277 174.700 -0.137 0.000 1.139 16 T CA 0.537 62.460 62.100 -0.294 0.000 1.085 16 T CB -0.487 68.278 68.868 -0.172 0.000 0.934 16 T HN 0.779 nan 8.240 nan 0.000 0.518 17 S N 0.568 116.242 115.700 -0.044 0.000 2.556 17 S HA 0.682 5.169 4.470 0.027 0.000 0.271 17 S C -3.332 171.282 174.600 0.023 0.000 1.135 17 S CA -1.627 56.565 58.200 -0.013 0.000 0.858 17 S CB 2.353 65.553 63.200 -0.001 0.000 1.114 17 S HN 0.029 nan 8.310 nan 0.000 0.468 18 P HA 0.457 nan 4.420 nan 0.000 0.275 18 P C 0.925 178.235 177.300 0.016 0.000 1.266 18 P CA 0.782 63.891 63.100 0.015 0.000 0.793 18 P CB -0.017 31.668 31.700 -0.025 0.000 1.074 19 G N -1.514 107.280 108.800 -0.010 0.000 2.141 19 G HA2 -0.167 3.810 3.960 0.027 0.000 0.242 19 G HA3 -0.167 3.810 3.960 0.027 0.000 0.242 19 G C 0.242 175.165 174.900 0.038 0.000 0.982 19 G CA 0.442 45.539 45.100 -0.005 0.000 0.662 19 G HN 0.950 nan 8.290 nan 0.000 0.527 20 T N -2.502 112.095 114.554 0.071 0.000 2.950 20 T HA 0.758 5.124 4.350 0.027 0.000 0.288 20 T C 0.910 175.667 174.700 0.095 0.000 1.035 20 T CA 0.539 62.695 62.100 0.093 0.000 1.028 20 T CB 1.989 70.937 68.868 0.133 0.000 1.109 20 T HN 1.230 nan 8.240 nan 0.000 0.514 21 S N -1.128 114.618 115.700 0.077 0.000 2.900 21 S HA 0.289 4.775 4.470 0.027 0.000 0.253 21 S C 0.021 174.630 174.600 0.015 0.000 1.029 21 S CA -0.559 57.679 58.200 0.063 0.000 1.096 21 S CB -0.065 63.170 63.200 0.060 0.000 1.067 21 S HN 0.768 nan 8.310 nan 0.000 0.610 22 T N 2.865 117.391 114.554 -0.046 0.000 2.794 22 T HA 0.438 4.804 4.350 0.027 0.000 0.280 22 T C -1.468 173.020 174.700 -0.354 0.000 0.987 22 T CA -0.296 61.670 62.100 -0.223 0.000 0.993 22 T CB 0.886 69.538 68.868 -0.359 0.000 0.939 22 T HN 0.332 nan 8.240 nan 0.000 0.449 23 Y N 3.863 123.941 120.300 -0.371 0.000 2.327 23 Y HA 0.470 5.035 4.550 0.025 0.000 0.336 23 Y C -1.378 174.365 175.900 -0.262 0.000 1.035 23 Y CA -2.074 55.883 58.100 -0.239 0.000 1.165 23 Y CB 0.167 38.579 38.460 -0.080 0.000 1.181 23 Y HN 0.580 nan 8.280 nan 0.000 0.494 24 Y N 7.237 127.534 120.300 -0.005 0.000 2.352 24 Y HA 0.521 5.088 4.550 0.029 0.000 0.339 24 Y C -0.967 174.691 175.900 -0.403 0.000 0.992 24 Y CA -0.881 57.147 58.100 -0.120 0.000 1.100 24 Y CB 1.140 39.729 38.460 0.214 0.000 1.192 24 Y HN 0.549 nan 8.280 nan 0.000 0.458 25 Y N -0.933 118.942 120.300 -0.708 0.000 2.592 25 Y HA 0.330 4.894 4.550 0.025 0.000 0.334 25 Y C -1.245 174.000 175.900 -1.092 0.000 1.136 25 Y CA -1.859 55.627 58.100 -1.024 0.000 1.042 25 Y CB 0.867 38.761 38.460 -0.943 0.000 1.325 25 Y HN 0.567 nan 8.280 nan 0.000 0.457 26 D N 2.983 122.944 120.400 -0.731 0.000 2.424 26 D HA -0.027 4.629 4.640 0.027 0.000 0.244 26 D C 0.827 177.106 176.300 -0.035 0.000 1.134 26 D CA 0.302 54.095 54.000 -0.345 0.000 0.881 26 D CB 1.170 41.922 40.800 -0.080 0.000 1.191 26 D HN 0.842 nan 8.370 nan 0.000 0.445 27 E N 2.131 122.271 120.200 -0.100 0.000 2.267 27 E HA -0.208 4.159 4.350 0.027 0.000 0.197 27 E C 1.735 178.382 176.600 0.078 0.000 0.998 27 E CA 0.761 57.162 56.400 0.002 0.000 0.830 27 E CB -0.487 29.190 29.700 -0.038 0.000 0.751 27 E HN 0.520 nan 8.360 nan 0.000 0.491 28 S N 1.811 117.530 115.700 0.031 0.000 2.387 28 S HA -0.065 4.421 4.470 0.027 0.000 0.230 28 S C 1.664 176.295 174.600 0.052 0.000 1.035 28 S CA 1.414 59.617 58.200 0.006 0.000 1.014 28 S CB -0.574 62.587 63.200 -0.064 0.000 0.836 28 S HN 0.675 nan 8.310 nan 0.000 0.466 29 A N 0.345 123.255 122.820 0.150 0.000 2.822 29 A HA 0.134 4.470 4.320 0.027 0.000 0.287 29 A C 1.673 179.337 177.584 0.132 0.000 1.479 29 A CA 1.136 53.309 52.037 0.228 0.000 0.779 29 A CB -2.346 16.757 19.000 0.171 0.000 1.022 29 A HN 2.369 nan 8.150 nan 0.000 0.532 30 G N -2.183 106.669 108.800 0.085 0.000 2.162 30 G HA2 -0.275 3.701 3.960 0.027 0.000 0.260 30 G HA3 -0.275 3.701 3.960 0.027 0.000 0.260 30 G C 0.110 175.010 174.900 -0.001 0.000 0.976 30 G CA 1.303 46.427 45.100 0.040 0.000 0.655 30 G HN 1.859 nan 8.290 nan 0.000 0.533 31 Q N -0.255 119.543 119.800 -0.004 0.000 2.286 31 Q HA 0.397 4.753 4.340 0.027 0.000 0.290 31 Q C 1.596 177.585 176.000 -0.019 0.000 1.049 31 Q CA 1.754 57.549 55.803 -0.012 0.000 0.923 31 Q CB -0.074 28.660 28.738 -0.007 0.000 1.183 31 Q HN 1.698 nan 8.270 nan 0.000 0.383 32 G N 2.293 111.083 108.800 -0.016 0.000 2.159 32 G HA2 -0.289 3.687 3.960 0.027 0.000 0.256 32 G HA3 -0.289 3.687 3.960 0.027 0.000 0.256 32 G C -0.039 174.860 174.900 -0.002 0.000 0.977 32 G CA 0.341 45.437 45.100 -0.008 0.000 0.652 32 G HN 0.908 nan 8.290 nan 0.000 0.531 33 S N -1.462 114.232 115.700 -0.010 0.000 2.718 33 S HA 0.819 5.305 4.470 0.027 0.000 0.300 33 S C 0.004 174.595 174.600 -0.015 0.000 1.117 33 S CA -0.262 57.938 58.200 0.001 0.000 1.002 33 S CB 2.721 65.921 63.200 0.000 0.000 1.092 33 S HN 0.892 nan 8.310 nan 0.000 0.542 34 c N 1.105 119.715 118.600 0.017 0.000 2.626 34 c HA 0.819 5.405 4.570 0.027 0.000 0.310 34 c C -0.657 173.424 174.090 -0.016 0.000 1.191 34 c CA -0.575 55.733 56.329 -0.035 0.000 1.517 34 c CB 1.199 43.836 42.510 0.211 0.000 2.102 34 c HN 0.766 nan 8.230 nan 0.000 0.479 35 V N 2.443 122.265 119.914 -0.154 0.000 2.483 35 V HA 0.363 4.499 4.120 0.027 0.000 0.297 35 V C -1.232 174.823 176.094 -0.066 0.000 1.027 35 V CA -0.588 61.693 62.300 -0.032 0.000 0.855 35 V CB 1.144 32.940 31.823 -0.045 0.000 0.995 35 V HN 0.790 nan 8.190 nan 0.000 0.424 36 Y N 3.072 123.440 120.300 0.113 0.000 2.336 36 Y HA 0.486 5.053 4.550 0.027 0.000 0.335 36 Y C 0.326 176.272 175.900 0.077 0.000 1.046 36 Y CA -0.452 57.739 58.100 0.151 0.000 1.198 36 Y CB 1.565 40.135 38.460 0.183 0.000 1.182 36 Y HN 0.392 nan 8.280 nan 0.000 0.502 37 V N 6.242 126.258 119.914 0.170 0.000 2.328 37 V HA 0.296 4.432 4.120 0.027 0.000 0.278 37 V C -0.046 176.131 176.094 0.139 0.000 1.021 37 V CA -0.742 61.621 62.300 0.104 0.000 0.838 37 V CB 0.652 32.478 31.823 0.005 0.000 0.999 37 V HN 0.590 nan 8.190 nan 0.000 0.447 38 I N 5.215 125.872 120.570 0.144 0.000 2.337 38 I HA 0.514 4.700 4.170 0.027 0.000 0.285 38 I C 0.074 176.262 176.117 0.119 0.000 1.041 38 I CA 0.382 61.767 61.300 0.142 0.000 1.199 38 I CB 0.750 38.832 38.000 0.137 0.000 1.370 38 I HN 0.692 nan 8.210 nan 0.000 0.470 39 D N 2.580 123.046 120.400 0.110 0.000 4.461 39 D HA 0.009 4.665 4.640 0.027 0.000 0.353 39 D C 0.721 177.061 176.300 0.068 0.000 1.668 39 D CA 0.138 54.199 54.000 0.102 0.000 0.985 39 D CB 0.856 41.743 40.800 0.144 0.000 1.496 39 D HN 0.352 nan 8.370 nan 0.000 0.647 40 T N -0.575 114.006 114.554 0.044 0.000 3.169 40 T HA 0.521 4.887 4.350 0.027 0.000 0.250 40 T C 1.001 175.686 174.700 -0.025 0.000 1.111 40 T CA 1.118 63.206 62.100 -0.019 0.000 1.010 40 T CB -0.140 68.694 68.868 -0.057 0.000 0.984 40 T HN 0.897 nan 8.240 nan 0.000 0.537 41 G N 0.802 109.600 108.800 -0.003 0.000 2.498 41 G HA2 0.098 4.074 3.960 0.027 0.000 0.651 41 G HA3 0.098 4.074 3.960 0.027 0.000 0.651 41 G C -1.236 173.632 174.900 -0.054 0.000 1.284 41 G CA -0.654 44.432 45.100 -0.022 0.000 0.950 41 G HN 0.576 nan 8.290 nan 0.000 0.511 42 I N -0.092 120.434 120.570 -0.074 0.000 2.569 42 I HA 0.356 4.542 4.170 0.027 0.000 0.290 42 I C 0.163 176.246 176.117 -0.056 0.000 1.088 42 I CA -0.643 60.592 61.300 -0.109 0.000 1.047 42 I CB 2.286 40.136 38.000 -0.250 0.000 1.237 42 I HN 0.684 nan 8.210 nan 0.000 0.421 43 E N 4.936 125.155 120.200 0.031 0.000 1.791 43 E HA 0.224 4.590 4.350 0.027 0.000 0.263 43 E C 1.036 177.757 176.600 0.201 0.000 1.213 43 E CA -0.055 56.408 56.400 0.105 0.000 0.991 43 E CB 0.800 30.584 29.700 0.141 0.000 1.068 43 E HN 0.804 nan 8.360 nan 0.000 0.417 44 A N 3.106 125.965 122.820 0.065 0.000 2.024 44 A HA -0.218 4.118 4.320 0.027 0.000 0.220 44 A C 2.110 179.813 177.584 0.199 0.000 1.164 44 A CA 1.847 53.918 52.037 0.056 0.000 0.643 44 A CB -0.386 18.605 19.000 -0.015 0.000 0.806 44 A HN 0.648 nan 8.150 nan 0.000 0.451 45 S N -1.304 114.496 115.700 0.167 0.000 2.561 45 S HA -0.043 4.444 4.470 0.027 0.000 0.225 45 S C 0.650 175.349 174.600 0.165 0.000 0.977 45 S CA 0.168 58.448 58.200 0.133 0.000 0.926 45 S CB -0.777 62.464 63.200 0.068 0.000 0.769 45 S HN 0.703 nan 8.310 nan 0.000 0.533 46 H N 3.288 122.454 119.070 0.159 0.000 3.070 46 H HA 0.130 4.702 4.556 0.026 0.000 0.313 46 H C -1.654 173.657 175.328 -0.027 0.000 0.997 46 H CA -1.194 54.874 56.048 0.033 0.000 1.438 46 H CB 0.777 30.496 29.762 -0.071 0.000 1.455 46 H HN 0.057 nan 8.280 nan 0.000 0.575 47 P HA -0.197 nan 4.420 nan 0.000 0.218 47 P C 1.018 178.366 177.300 0.080 0.000 1.146 47 P CA 1.110 64.267 63.100 0.096 0.000 0.813 47 P CB 0.281 32.007 31.700 0.042 0.000 0.778 48 E N -1.727 118.525 120.200 0.088 0.000 2.333 48 E HA -0.112 4.254 4.350 0.027 0.000 0.198 48 E C 1.264 177.684 176.600 -0.300 0.000 1.007 48 E CA 0.924 57.192 56.400 -0.220 0.000 0.845 48 E CB -0.369 29.038 29.700 -0.487 0.000 0.766 48 E HN 0.373 nan 8.360 nan 0.000 0.507 49 F N 0.344 120.300 119.950 0.010 0.000 2.698 49 F HA 0.125 4.669 4.527 0.029 0.000 0.295 49 F C 0.859 176.643 175.800 -0.027 0.000 1.124 49 F CA 0.071 58.050 58.000 -0.036 0.000 1.426 49 F CB 0.109 39.084 39.000 -0.041 0.000 1.120 49 F HN -0.101 nan 8.300 nan 0.000 0.583 50 E N -0.322 119.961 120.200 0.139 0.000 2.637 50 E HA -0.256 4.111 4.350 0.027 0.000 0.265 50 E C 1.445 178.085 176.600 0.067 0.000 1.073 50 E CA 0.293 56.738 56.400 0.075 0.000 0.778 50 E CB -1.691 28.035 29.700 0.043 0.000 1.362 50 E HN 0.614 nan 8.360 nan 0.000 0.413 51 G N -0.256 108.594 108.800 0.084 0.000 2.199 51 G HA2 -0.402 3.575 3.960 0.027 0.000 0.254 51 G HA3 -0.402 3.575 3.960 0.027 0.000 0.254 51 G C 0.721 175.630 174.900 0.015 0.000 0.982 51 G CA 0.528 45.655 45.100 0.046 0.000 0.632 51 G HN 0.357 nan 8.290 nan 0.000 0.529 52 R N 0.424 120.931 120.500 0.012 0.000 2.317 52 R HA 0.549 4.905 4.340 0.027 0.000 0.208 52 R C 1.206 177.402 176.300 -0.174 0.000 0.914 52 R CA 0.704 56.763 56.100 -0.068 0.000 1.060 52 R CB 0.407 30.670 30.300 -0.062 0.000 1.015 52 R HN 0.557 nan 8.270 nan 0.000 0.498 53 A N 0.945 123.669 122.820 -0.159 0.000 2.325 53 A HA 0.492 4.828 4.320 0.027 0.000 0.333 53 A C -0.738 176.741 177.584 -0.174 0.000 1.155 53 A CA -0.368 51.481 52.037 -0.314 0.000 0.814 53 A CB 1.298 19.933 19.000 -0.609 0.000 1.206 53 A HN 0.105 nan 8.150 nan 0.000 0.482 54 Q N 1.049 120.762 119.800 -0.146 0.000 2.340 54 Q HA 0.386 4.742 4.340 0.027 0.000 0.276 54 Q C -1.410 174.599 176.000 0.016 0.000 1.048 54 Q CA -0.863 54.936 55.803 -0.007 0.000 0.832 54 Q CB 2.048 30.865 28.738 0.132 0.000 1.373 54 Q HN 0.732 nan 8.270 nan 0.000 0.409 55 M N 2.841 122.445 119.600 0.007 0.000 2.146 55 M HA 0.122 4.618 4.480 0.027 0.000 0.357 55 M C 0.698 177.016 176.300 0.031 0.000 1.261 55 M CA 0.192 55.496 55.300 0.007 0.000 1.106 55 M CB 0.953 33.539 32.600 -0.024 0.000 1.612 55 M HN 0.685 nan 8.290 nan 0.000 0.470 56 V N 0.777 120.721 119.914 0.050 0.000 3.645 56 V HA 0.420 4.556 4.120 0.027 0.000 0.275 56 V C 0.154 176.184 176.094 -0.107 0.000 1.356 56 V CA 0.246 62.576 62.300 0.050 0.000 1.051 56 V CB 0.203 32.123 31.823 0.163 0.000 0.828 56 V HN 0.803 nan 8.190 nan 0.000 0.441 57 K N 0.040 120.303 120.400 -0.228 0.000 2.569 57 K HA 0.630 4.966 4.320 0.027 0.000 0.259 57 K C -1.057 175.302 176.600 -0.401 0.000 0.932 57 K CA 0.364 56.341 56.287 -0.517 0.000 0.833 57 K CB 2.080 33.888 32.500 -1.154 0.000 1.340 57 K HN 0.232 nan 8.250 nan 0.000 0.429 58 T N 2.599 116.874 114.554 -0.466 0.000 2.903 58 T HA 0.481 4.847 4.350 0.027 0.000 0.299 58 T C -0.782 173.545 174.700 -0.620 0.000 1.093 58 T CA -0.315 61.577 62.100 -0.348 0.000 1.002 58 T CB 0.546 69.319 68.868 -0.158 0.000 1.127 58 T HN 0.499 nan 8.240 nan 0.000 0.488 59 Y N 1.595 121.696 120.300 -0.331 0.000 2.507 59 Y HA 0.413 4.979 4.550 0.027 0.000 0.254 59 Y C -0.259 175.031 175.900 -1.016 0.000 1.171 59 Y CA -0.517 57.214 58.100 -0.616 0.000 1.238 59 Y CB 0.272 38.346 38.460 -0.644 0.000 1.148 59 Y HN 0.515 nan 8.280 nan 0.000 0.525 60 Y N -3.285 116.758 120.300 -0.428 0.000 2.686 60 Y HA 0.230 4.797 4.550 0.028 0.000 0.330 60 Y C 0.688 175.943 175.900 -1.074 0.000 1.082 60 Y CA -1.904 55.583 58.100 -1.022 0.000 1.158 60 Y CB 0.120 38.273 38.460 -0.513 0.000 1.333 60 Y HN -0.102 nan 8.280 nan 0.000 0.519 61 Y N -0.890 119.509 120.300 0.165 0.000 2.333 61 Y HA -0.034 4.532 4.550 0.027 0.000 0.290 61 Y C 1.266 177.196 175.900 0.049 0.000 1.144 61 Y CA 0.982 59.126 58.100 0.073 0.000 1.228 61 Y CB -0.143 38.358 38.460 0.069 0.000 0.985 61 Y HN 0.292 nan 8.280 nan 0.000 0.542 62 S N -0.858 114.880 115.700 0.064 0.000 2.599 62 S HA 0.392 4.878 4.470 0.027 0.000 0.287 62 S C 0.677 175.274 174.600 -0.004 0.000 1.105 62 S CA -0.293 57.927 58.200 0.034 0.000 0.899 62 S CB 1.335 64.570 63.200 0.059 0.000 1.100 62 S HN 0.163 nan 8.310 nan 0.000 0.482 63 S N 0.889 116.576 115.700 -0.021 0.000 2.556 63 S HA 0.145 4.632 4.470 0.027 0.000 0.216 63 S C 0.677 175.264 174.600 -0.023 0.000 0.970 63 S CA -0.224 57.956 58.200 -0.033 0.000 0.912 63 S CB -0.337 62.829 63.200 -0.056 0.000 0.790 63 S HN 0.873 nan 8.310 nan 0.000 0.504 64 R N 0.855 121.347 120.500 -0.014 0.000 2.539 64 R HA 0.423 4.779 4.340 0.027 0.000 0.275 64 R C -0.670 175.609 176.300 -0.034 0.000 1.077 64 R CA -0.365 55.725 56.100 -0.018 0.000 1.097 64 R CB -0.760 29.535 30.300 -0.008 0.000 1.018 64 R HN 0.345 nan 8.270 nan 0.000 0.483 65 D N 0.656 121.027 120.400 -0.049 0.000 2.352 65 D HA 0.262 4.919 4.640 0.027 0.000 0.245 65 D C 1.013 177.255 176.300 -0.096 0.000 1.224 65 D CA 0.170 54.120 54.000 -0.083 0.000 0.879 65 D CB 0.724 41.460 40.800 -0.107 0.000 1.057 65 D HN 0.781 nan 8.370 nan 0.000 0.491 66 G N 3.587 112.333 108.800 -0.088 0.000 3.233 66 G HA2 -0.112 3.864 3.960 0.027 0.000 0.234 66 G HA3 -0.112 3.864 3.960 0.027 0.000 0.234 66 G C 1.032 175.885 174.900 -0.078 0.000 1.137 66 G CA -0.262 44.797 45.100 -0.067 0.000 0.763 66 G HN 0.510 nan 8.290 nan 0.000 0.549 67 N N -0.115 118.504 118.700 -0.135 0.000 2.684 67 N HA 0.167 4.924 4.740 0.027 0.000 0.220 67 N C 1.690 176.988 175.510 -0.353 0.000 1.037 67 N CA 1.597 54.569 53.050 -0.130 0.000 0.975 67 N CB 0.601 39.030 38.487 -0.096 0.000 1.426 67 N HN 0.292 nan 8.380 nan 0.000 0.450 68 G N 0.000 108.426 108.800 -0.624 0.000 2.391 68 G HA2 -0.263 3.714 3.960 0.027 0.000 0.204 68 G HA3 -0.263 3.714 3.960 0.027 0.000 0.204 68 G C 0.915 175.150 174.900 -1.108 0.000 1.012 68 G CA 0.614 44.802 45.100 -1.521 0.000 0.651 68 G HN 0.578 nan 8.290 nan 0.000 0.494 69 H N 0.834 119.544 119.070 -0.600 0.000 2.319 69 H HA 0.061 4.634 4.556 0.028 0.000 0.299 69 H C 2.691 177.957 175.328 -0.103 0.000 1.092 69 H CA 3.236 59.167 56.048 -0.196 0.000 1.302 69 H CB -0.450 29.276 29.762 -0.061 0.000 1.373 69 H HN 0.462 nan 8.280 nan 0.000 0.497 70 G N -1.546 107.257 108.800 0.005 0.000 2.422 70 G HA2 -0.219 3.757 3.960 0.027 0.000 0.218 70 G HA3 -0.219 3.757 3.960 0.027 0.000 0.218 70 G C 1.699 176.563 174.900 -0.059 0.000 1.140 70 G CA 1.098 46.200 45.100 0.003 0.000 0.775 70 G HN 0.439 nan 8.290 nan 0.000 0.545 71 T N -0.477 114.013 114.554 -0.107 0.000 2.904 71 T HA -0.067 4.299 4.350 0.027 0.000 0.267 71 T C 1.994 176.721 174.700 0.045 0.000 1.059 71 T CA 0.994 63.083 62.100 -0.019 0.000 1.137 71 T CB -0.292 68.541 68.868 -0.058 0.000 0.879 71 T HN 0.393 nan 8.240 nan 0.000 0.467 72 H N 0.250 119.253 119.070 -0.111 0.000 2.326 72 H HA -0.061 4.510 4.556 0.025 0.000 0.301 72 H C 2.342 177.619 175.328 -0.084 0.000 1.081 72 H CA 1.428 57.457 56.048 -0.032 0.000 1.334 72 H CB -0.438 29.376 29.762 0.087 0.000 1.385 72 H HN 0.332 nan 8.280 nan 0.000 0.504 73 C N 1.063 120.367 119.300 0.007 0.000 2.413 73 C HA -0.127 4.349 4.460 0.027 0.000 0.276 73 C C 3.244 178.202 174.990 -0.053 0.000 1.236 73 C CA 1.156 60.148 59.018 -0.042 0.000 1.735 73 C CB -1.302 26.401 27.740 -0.061 0.000 2.031 73 C HN 0.708 nan 8.230 nan 0.000 0.474 74 A N 0.643 123.443 122.820 -0.033 0.000 1.940 74 A HA -0.019 4.318 4.320 0.027 0.000 0.219 74 A C 2.374 180.026 177.584 0.113 0.000 1.176 74 A CA 2.224 54.235 52.037 -0.044 0.000 0.631 74 A CB -1.177 17.703 19.000 -0.199 0.000 0.814 74 A HN 0.599 nan 8.150 nan 0.000 0.446 75 G N -1.578 107.316 108.800 0.156 0.000 2.408 75 G HA2 -0.081 3.895 3.960 0.027 0.000 0.217 75 G HA3 -0.081 3.895 3.960 0.027 0.000 0.217 75 G C 1.520 176.369 174.900 -0.085 0.000 1.150 75 G CA 1.518 46.657 45.100 0.065 0.000 0.776 75 G HN 0.437 nan 8.290 nan 0.000 0.542 76 T N 0.782 115.222 114.554 -0.190 0.000 2.904 76 T HA -0.043 4.323 4.350 0.027 0.000 0.267 76 T C 2.565 177.097 174.700 -0.280 0.000 1.059 76 T CA 0.955 62.866 62.100 -0.314 0.000 1.137 76 T CB -0.060 68.553 68.868 -0.425 0.000 0.879 76 T HN 0.068 nan 8.240 nan 0.000 0.467 77 V N 0.743 120.557 119.914 -0.168 0.000 2.261 77 V HA 0.036 4.172 4.120 0.027 0.000 0.246 77 V C 2.261 178.292 176.094 -0.107 0.000 1.047 77 V CA 2.015 64.240 62.300 -0.125 0.000 1.015 77 V CB -0.605 31.167 31.823 -0.086 0.000 0.642 77 V HN 0.604 nan 8.190 nan 0.000 0.446 78 G N -0.673 108.093 108.800 -0.056 0.000 4.596 78 G HA2 0.185 4.162 3.960 0.027 0.000 0.276 78 G HA3 0.185 4.162 3.960 0.027 0.000 0.276 78 G C 0.228 175.151 174.900 0.038 0.000 1.013 78 G CA 0.570 45.651 45.100 -0.032 0.000 0.778 78 G HN 0.535 nan 8.290 nan 0.000 0.389 79 S N 0.334 116.061 115.700 0.045 0.000 2.579 79 S HA 0.202 4.689 4.470 0.027 0.000 0.275 79 S C 1.809 176.336 174.600 -0.122 0.000 1.345 79 S CA 0.157 58.323 58.200 -0.057 0.000 1.031 79 S CB 1.354 64.426 63.200 -0.215 0.000 0.892 79 S HN 0.597 nan 8.310 nan 0.000 0.529 80 R N 1.156 121.572 120.500 -0.139 0.000 2.096 80 R HA -0.088 4.268 4.340 0.027 0.000 0.235 80 R C 1.431 177.593 176.300 -0.231 0.000 1.127 80 R CA 1.792 57.806 56.100 -0.143 0.000 0.968 80 R CB -1.509 28.728 30.300 -0.105 0.000 0.861 80 R HN 0.657 nan 8.270 nan 0.000 0.440 81 T N -0.331 113.988 114.554 -0.391 0.000 3.010 81 T HA 0.053 4.420 4.350 0.027 0.000 0.252 81 T C 0.586 174.841 174.700 -0.742 0.000 1.047 81 T CA 0.801 62.498 62.100 -0.671 0.000 1.140 81 T CB -0.001 68.197 68.868 -1.117 0.000 0.885 81 T HN 0.309 nan 8.240 nan 0.000 0.464 82 Y N 0.888 121.065 120.300 -0.206 0.000 2.481 82 Y HA 0.516 5.079 4.550 0.021 0.000 0.247 82 Y C 1.373 177.093 175.900 -0.300 0.000 1.151 82 Y CA -1.245 56.704 58.100 -0.251 0.000 1.238 82 Y CB 0.241 38.531 38.460 -0.284 0.000 1.179 82 Y HN 0.113 nan 8.280 nan 0.000 0.524 83 G N -0.276 108.412 108.800 -0.188 0.000 2.389 83 G HA2 0.400 4.377 3.960 0.027 0.000 0.317 83 G HA3 0.400 4.377 3.960 0.027 0.000 0.317 83 G C 0.652 175.385 174.900 -0.278 0.000 1.137 83 G CA -0.360 44.613 45.100 -0.211 0.000 0.870 83 G HN 0.022 nan 8.290 nan 0.000 0.496 84 V N 1.703 121.440 119.914 -0.295 0.000 2.358 84 V HA 0.011 4.147 4.120 0.027 0.000 0.246 84 V C 1.962 177.972 176.094 -0.140 0.000 1.047 84 V CA 2.114 64.259 62.300 -0.259 0.000 1.035 84 V CB -0.480 31.220 31.823 -0.205 0.000 0.658 84 V HN 0.827 nan 8.190 nan 0.000 0.452 85 A N -0.359 122.399 122.820 -0.103 0.000 2.654 85 A HA 0.409 4.745 4.320 0.027 0.000 0.345 85 A C 0.883 178.428 177.584 -0.066 0.000 1.368 85 A CA -0.459 51.556 52.037 -0.036 0.000 0.895 85 A CB 0.136 19.146 19.000 0.017 0.000 1.143 85 A HN 0.392 nan 8.150 nan 0.000 0.490 86 K N 0.271 120.604 120.400 -0.112 0.000 2.504 86 K HA -0.019 4.317 4.320 0.027 0.000 0.195 86 K C 0.627 177.203 176.600 -0.040 0.000 1.036 86 K CA 0.871 57.099 56.287 -0.097 0.000 0.984 86 K CB 0.174 32.588 32.500 -0.143 0.000 0.788 86 K HN 0.366 nan 8.250 nan 0.000 0.488 87 K N -0.189 120.198 120.400 -0.021 0.000 2.447 87 K HA 0.093 4.429 4.320 0.027 0.000 0.205 87 K C -0.006 176.573 176.600 -0.035 0.000 1.059 87 K CA 0.013 56.291 56.287 -0.014 0.000 1.065 87 K CB 1.224 33.730 32.500 0.008 0.000 0.885 87 K HN -0.100 nan 8.250 nan 0.000 0.545 88 T N 1.020 115.543 114.554 -0.051 0.000 2.856 88 T HA 0.094 4.461 4.350 0.027 0.000 0.306 88 T C -0.241 174.362 174.700 -0.163 0.000 1.062 88 T CA -0.216 61.830 62.100 -0.089 0.000 1.083 88 T CB 0.480 69.297 68.868 -0.084 0.000 0.984 88 T HN 0.004 nan 8.240 nan 0.000 0.542 89 Q N 2.433 122.084 119.800 -0.248 0.000 2.261 89 Q HA 0.422 4.778 4.340 0.027 0.000 0.252 89 Q C -0.623 174.941 176.000 -0.726 0.000 0.915 89 Q CA -0.191 55.332 55.803 -0.466 0.000 0.915 89 Q CB 1.445 29.875 28.738 -0.513 0.000 1.204 89 Q HN 0.551 nan 8.270 nan 0.000 0.421 90 L N 3.146 123.897 121.223 -0.787 0.000 2.313 90 L HA 0.505 4.862 4.340 0.027 0.000 0.283 90 L C -0.917 175.438 176.870 -0.858 0.000 1.013 90 L CA -0.559 53.862 54.840 -0.698 0.000 0.816 90 L CB 0.790 42.545 42.059 -0.506 0.000 1.236 90 L HN 0.408 nan 8.230 nan 0.000 0.419 91 F N 0.905 120.656 119.950 -0.332 0.000 2.477 91 F HA 0.597 5.141 4.527 0.028 0.000 0.335 91 F C 0.700 176.413 175.800 -0.146 0.000 1.130 91 F CA -1.041 56.765 58.000 -0.322 0.000 0.948 91 F CB 1.987 40.573 39.000 -0.690 0.000 1.154 91 F HN 0.352 nan 8.300 nan 0.000 0.439 92 G N 1.931 110.786 108.800 0.092 0.000 2.343 92 G HA2 0.575 4.551 3.960 0.027 0.000 0.319 92 G HA3 0.575 4.551 3.960 0.027 0.000 0.319 92 G C -1.536 173.430 174.900 0.110 0.000 1.126 92 G CA -0.645 44.492 45.100 0.063 0.000 0.889 92 G HN 0.451 nan 8.290 nan 0.000 0.457 93 V N 2.583 122.576 119.914 0.132 0.000 2.376 93 V HA 0.332 4.468 4.120 0.027 0.000 0.287 93 V C 0.140 176.295 176.094 0.101 0.000 1.015 93 V CA -0.981 61.379 62.300 0.100 0.000 0.834 93 V CB 1.542 33.486 31.823 0.201 0.000 1.001 93 V HN 0.776 nan 8.190 nan 0.000 0.428 94 K N 3.816 124.261 120.400 0.074 0.000 2.206 94 K HA 0.329 4.666 4.320 0.027 0.000 0.268 94 K C 0.712 177.507 176.600 0.325 0.000 1.111 94 K CA -0.210 56.165 56.287 0.145 0.000 0.955 94 K CB 0.968 33.533 32.500 0.108 0.000 1.406 94 K HN 0.679 nan 8.250 nan 0.000 0.427 95 V N 2.321 122.409 119.914 0.289 0.000 3.660 95 V HA 0.280 4.416 4.120 0.027 0.000 0.276 95 V C 0.195 176.484 176.094 0.325 0.000 1.317 95 V CA -0.149 62.330 62.300 0.300 0.000 1.097 95 V CB -0.288 31.602 31.823 0.113 0.000 0.863 95 V HN 0.433 nan 8.190 nan 0.000 0.438 96 L N 2.322 123.658 121.223 0.189 0.000 2.334 96 L HA 0.579 4.936 4.340 0.027 0.000 0.276 96 L C -0.153 176.539 176.870 -0.296 0.000 1.014 96 L CA -0.835 54.007 54.840 0.002 0.000 0.815 96 L CB 1.815 43.848 42.059 -0.042 0.000 1.268 96 L HN 0.304 nan 8.230 nan 0.000 0.428 97 D N -0.139 119.944 120.400 -0.527 0.000 2.414 97 D HA -0.003 4.653 4.640 0.027 0.000 0.259 97 D C 0.302 176.402 176.300 -0.334 0.000 1.269 97 D CA -0.392 53.158 54.000 -0.750 0.000 1.028 97 D CB 0.604 41.041 40.800 -0.605 0.000 1.093 97 D HN 0.356 nan 8.370 nan 0.000 0.545 98 D N -1.488 118.766 120.400 -0.244 0.000 2.371 98 D HA -0.059 4.597 4.640 0.027 0.000 0.221 98 D C 0.588 176.832 176.300 -0.093 0.000 0.986 98 D CA 0.541 54.459 54.000 -0.136 0.000 0.899 98 D CB -0.477 40.270 40.800 -0.088 0.000 0.902 98 D HN 0.438 nan 8.370 nan 0.000 0.530 99 N N -0.457 118.182 118.700 -0.101 0.000 2.336 99 N HA 0.133 4.890 4.740 0.027 0.000 0.189 99 N C 1.075 176.533 175.510 -0.086 0.000 1.113 99 N CA 0.326 53.333 53.050 -0.071 0.000 0.858 99 N CB 0.731 39.183 38.487 -0.059 0.000 0.970 99 N HN 0.073 nan 8.380 nan 0.000 0.471 100 G N 0.148 108.877 108.800 -0.118 0.000 2.143 100 G HA2 -0.263 3.713 3.960 0.027 0.000 0.248 100 G HA3 -0.263 3.713 3.960 0.027 0.000 0.248 100 G C -0.148 174.678 174.900 -0.124 0.000 0.991 100 G CA 0.122 45.137 45.100 -0.141 0.000 0.689 100 G HN 0.301 nan 8.290 nan 0.000 0.522 101 S N -0.776 114.862 115.700 -0.105 0.000 2.578 101 S HA 0.888 5.374 4.470 0.027 0.000 0.301 101 S C 0.373 174.954 174.600 -0.032 0.000 1.091 101 S CA 0.032 58.188 58.200 -0.072 0.000 1.032 101 S CB 2.152 65.318 63.200 -0.058 0.000 1.064 101 S HN 1.607 nan 8.310 nan 0.000 0.508 102 G N 1.031 109.827 108.800 -0.006 0.000 2.742 102 G HA2 0.517 4.493 3.960 0.027 0.000 0.296 102 G HA3 0.517 4.493 3.960 0.027 0.000 0.296 102 G C -1.877 173.023 174.900 -0.000 0.000 1.436 102 G CA -0.878 44.264 45.100 0.070 0.000 0.928 102 G HN 0.557 nan 8.290 nan 0.000 0.520 103 Q N 0.494 120.306 119.800 0.020 0.000 2.373 103 Q HA 0.260 4.617 4.340 0.027 0.000 0.255 103 Q C 0.389 176.413 176.000 0.041 0.000 0.980 103 Q CA -0.651 55.142 55.803 -0.017 0.000 0.882 103 Q CB 1.206 29.944 28.738 0.000 0.000 1.249 103 Q HN 0.552 nan 8.270 nan 0.000 0.438 104 Y N 0.691 120.966 120.300 -0.042 0.000 2.207 104 Y HA -0.254 4.312 4.550 0.027 0.000 0.287 104 Y C 2.498 178.346 175.900 -0.087 0.000 1.156 104 Y CA 1.488 59.553 58.100 -0.059 0.000 1.182 104 Y CB -0.492 37.937 38.460 -0.052 0.000 0.979 104 Y HN 0.753 nan 8.280 nan 0.000 0.521 105 S N -1.138 114.606 115.700 0.074 0.000 2.382 105 S HA -0.161 4.326 4.470 0.027 0.000 0.228 105 S C 2.076 176.596 174.600 -0.133 0.000 1.027 105 S CA 1.850 60.032 58.200 -0.029 0.000 0.991 105 S CB -0.307 62.875 63.200 -0.030 0.000 0.823 105 S HN 0.523 nan 8.310 nan 0.000 0.469 106 T N 1.993 116.440 114.554 -0.178 0.000 2.812 106 T HA 0.125 4.491 4.350 0.027 0.000 0.264 106 T C 1.698 176.158 174.700 -0.400 0.000 1.042 106 T CA 1.247 63.095 62.100 -0.420 0.000 1.140 106 T CB -0.281 68.382 68.868 -0.342 0.000 0.870 106 T HN 0.374 nan 8.240 nan 0.000 0.445 107 I N 0.566 121.051 120.570 -0.141 0.000 2.286 107 I HA -0.128 4.058 4.170 0.027 0.000 0.248 107 I C 2.118 178.189 176.117 -0.077 0.000 1.115 107 I CA 1.236 62.502 61.300 -0.057 0.000 1.392 107 I CB -0.320 37.729 38.000 0.082 0.000 1.065 107 I HN 0.210 nan 8.210 nan 0.000 0.418 108 I N 0.478 120.993 120.570 -0.092 0.000 2.252 108 I HA -0.266 3.920 4.170 0.027 0.000 0.245 108 I C 2.768 178.837 176.117 -0.080 0.000 1.102 108 I CA 1.287 62.534 61.300 -0.090 0.000 1.385 108 I CB -0.446 37.496 38.000 -0.097 0.000 1.064 108 I HN 0.163 nan 8.210 nan 0.000 0.414 109 A N 0.883 123.620 122.820 -0.138 0.000 1.883 109 A HA -0.187 4.150 4.320 0.027 0.000 0.217 109 A C 2.454 180.066 177.584 0.047 0.000 1.186 109 A CA 2.074 54.057 52.037 -0.090 0.000 0.624 109 A CB -1.594 17.260 19.000 -0.243 0.000 0.822 109 A HN 0.465 nan 8.150 nan 0.000 0.444 110 G N -0.850 107.925 108.800 -0.042 0.000 2.442 110 G HA2 -0.254 3.723 3.960 0.027 0.000 0.219 110 G HA3 -0.254 3.723 3.960 0.027 0.000 0.219 110 G C 1.641 176.646 174.900 0.175 0.000 1.141 110 G CA 1.259 46.476 45.100 0.194 0.000 0.763 110 G HN 0.483 nan 8.290 nan 0.000 0.554 111 M N 0.308 119.948 119.600 0.066 0.000 2.132 111 M HA -0.027 4.470 4.480 0.027 0.000 0.263 111 M C 2.015 178.318 176.300 0.005 0.000 1.065 111 M CA 1.275 56.589 55.300 0.023 0.000 1.122 111 M CB -0.232 32.360 32.600 -0.013 0.000 1.365 111 M HN 0.067 nan 8.290 nan 0.000 0.411 112 D N -0.053 120.361 120.400 0.024 0.000 2.183 112 D HA -0.116 4.540 4.640 0.027 0.000 0.203 112 D C 1.662 177.969 176.300 0.011 0.000 0.969 112 D CA 0.954 54.955 54.000 0.002 0.000 0.842 112 D CB -0.277 40.529 40.800 0.010 0.000 0.957 112 D HN 0.259 nan 8.370 nan 0.000 0.484 113 F N 1.669 121.604 119.950 -0.025 0.000 2.065 113 F HA -0.287 4.256 4.527 0.027 0.000 0.298 113 F C 2.169 177.895 175.800 -0.124 0.000 1.112 113 F CA 1.363 59.345 58.000 -0.030 0.000 1.212 113 F CB -0.261 38.766 39.000 0.044 0.000 0.975 113 F HN -0.210 nan 8.300 nan 0.000 0.476 114 V N 0.532 120.331 119.914 -0.192 0.000 2.407 114 V HA -0.284 3.853 4.120 0.027 0.000 0.248 114 V C 2.708 178.492 176.094 -0.517 0.000 1.055 114 V CA 1.646 63.602 62.300 -0.574 0.000 1.049 114 V CB -1.545 29.932 31.823 -0.575 0.000 0.662 114 V HN 0.529 nan 8.190 nan 0.000 0.455 115 A N -0.959 121.679 122.820 -0.304 0.000 1.972 115 A HA -0.199 4.138 4.320 0.027 0.000 0.219 115 A C 2.517 179.967 177.584 -0.222 0.000 1.169 115 A CA 2.205 54.112 52.037 -0.217 0.000 0.635 115 A CB -0.457 18.463 19.000 -0.133 0.000 0.810 115 A HN 0.481 nan 8.150 nan 0.000 0.446 116 S N -0.890 114.641 115.700 -0.281 0.000 2.412 116 S HA -0.094 4.392 4.470 0.027 0.000 0.223 116 S C 1.766 176.153 174.600 -0.355 0.000 1.048 116 S CA 1.141 59.180 58.200 -0.269 0.000 0.954 116 S CB -0.328 62.726 63.200 -0.244 0.000 0.840 116 S HN 0.599 nan 8.310 nan 0.000 0.503 117 D N 1.488 121.522 120.400 -0.610 0.000 2.221 117 D HA -0.171 4.486 4.640 0.027 0.000 0.204 117 D C 1.929 178.057 176.300 -0.287 0.000 0.982 117 D CA 1.461 55.094 54.000 -0.612 0.000 0.857 117 D CB -0.153 39.959 40.800 -1.147 0.000 0.934 117 D HN 0.663 nan 8.370 nan 0.000 0.475 118 K N -0.087 120.174 120.400 -0.232 0.000 2.211 118 K HA -0.169 4.168 4.320 0.027 0.000 0.204 118 K C 1.351 177.915 176.600 -0.061 0.000 1.047 118 K CA 1.656 57.919 56.287 -0.040 0.000 0.935 118 K CB -0.453 32.033 32.500 -0.023 0.000 0.728 118 K HN 0.173 nan 8.250 nan 0.000 0.452 119 N N 0.485 119.120 118.700 -0.109 0.000 2.550 119 N HA -0.033 4.723 4.740 0.027 0.000 0.186 119 N C 0.573 176.033 175.510 -0.084 0.000 1.110 119 N CA 0.515 53.515 53.050 -0.084 0.000 0.912 119 N CB 0.061 38.495 38.487 -0.088 0.000 0.968 119 N HN 0.282 nan 8.380 nan 0.000 0.448 120 N N 0.163 118.795 118.700 -0.114 0.000 2.236 120 N HA 0.091 4.848 4.740 0.027 0.000 0.196 120 N C -0.434 175.009 175.510 -0.112 0.000 1.114 120 N CA 0.257 53.242 53.050 -0.108 0.000 0.859 120 N CB 0.546 38.956 38.487 -0.129 0.000 0.982 120 N HN 0.102 nan 8.380 nan 0.000 0.493 121 R N 0.494 120.932 120.500 -0.105 0.000 2.832 121 R HA 0.325 4.682 4.340 0.027 0.000 0.271 121 R C -0.511 175.792 176.300 0.005 0.000 0.996 121 R CA -0.721 55.325 56.100 -0.090 0.000 0.977 121 R CB 0.378 30.567 30.300 -0.184 0.000 1.168 121 R HN -0.100 nan 8.270 nan 0.000 0.482 122 N N 0.152 118.881 118.700 0.049 0.000 2.469 122 N HA 0.195 4.951 4.740 0.027 0.000 0.239 122 N C -1.106 174.452 175.510 0.080 0.000 1.053 122 N CA -0.014 53.068 53.050 0.054 0.000 0.937 122 N CB 0.338 38.852 38.487 0.044 0.000 1.163 122 N HN 0.419 nan 8.380 nan 0.000 0.509 123 c N 4.874 123.514 118.600 0.067 0.000 3.495 123 c HA 0.267 4.853 4.570 0.027 0.000 0.201 123 c C -1.011 173.103 174.090 0.039 0.000 1.408 123 c CA -0.993 55.379 56.329 0.070 0.000 1.367 123 c CB 0.560 43.137 42.510 0.112 0.000 1.845 123 c HN 0.623 nan 8.230 nan 0.000 0.500 124 P HA -0.155 nan 4.420 nan 0.000 0.219 124 P C 1.224 178.525 177.300 0.002 0.000 1.146 124 P CA 1.559 64.665 63.100 0.009 0.000 0.808 124 P CB 0.281 31.983 31.700 0.003 0.000 0.779 125 K N -0.681 119.721 120.400 0.002 0.000 2.400 125 K HA 0.309 4.645 4.320 0.027 0.000 0.194 125 K C 1.343 177.942 176.600 -0.002 0.000 1.033 125 K CA 0.593 56.874 56.287 -0.010 0.000 1.021 125 K CB 0.183 32.670 32.500 -0.022 0.000 0.808 125 K HN 0.298 nan 8.250 nan 0.000 0.505 126 G N -0.132 108.679 108.800 0.019 0.000 2.340 126 G HA2 0.010 3.986 3.960 0.027 0.000 0.527 126 G HA3 0.010 3.986 3.960 0.027 0.000 0.527 126 G C -1.642 173.296 174.900 0.063 0.000 1.381 126 G CA -0.937 44.182 45.100 0.030 0.000 1.001 126 G HN -0.121 nan 8.290 nan 0.000 0.626 127 V N -0.360 119.602 119.914 0.080 0.000 2.656 127 V HA 0.807 4.943 4.120 0.027 0.000 0.307 127 V C 0.051 176.223 176.094 0.130 0.000 1.051 127 V CA -0.752 61.632 62.300 0.141 0.000 0.893 127 V CB 1.777 33.708 31.823 0.180 0.000 0.999 127 V HN 1.025 nan 8.190 nan 0.000 0.426 128 V N 2.328 122.342 119.914 0.167 0.000 2.914 128 V HA 0.939 5.075 4.120 0.027 0.000 0.314 128 V C -0.047 176.166 176.094 0.199 0.000 1.084 128 V CA -0.605 61.777 62.300 0.137 0.000 0.963 128 V CB 2.089 33.969 31.823 0.096 0.000 1.025 128 V HN 1.059 nan 8.190 nan 0.000 0.432 129 A N 1.772 124.678 122.820 0.144 0.000 2.371 129 A HA 0.797 5.133 4.320 0.027 0.000 0.311 129 A C -0.469 177.180 177.584 0.109 0.000 1.068 129 A CA -0.499 51.632 52.037 0.157 0.000 0.744 129 A CB 1.846 20.912 19.000 0.109 0.000 1.239 129 A HN 0.708 nan 8.150 nan 0.000 0.435 130 S N 1.885 117.652 115.700 0.112 0.000 2.438 130 S HA 0.600 5.086 4.470 0.027 0.000 0.316 130 S C -0.853 173.802 174.600 0.092 0.000 1.084 130 S CA -0.384 57.867 58.200 0.085 0.000 1.107 130 S CB -0.239 62.999 63.200 0.064 0.000 0.981 130 S HN 0.545 nan 8.310 nan 0.000 0.466 131 L N 4.665 125.938 121.223 0.083 0.000 2.356 131 L HA 0.392 4.748 4.340 0.027 0.000 0.264 131 L C -0.055 176.870 176.870 0.092 0.000 1.029 131 L CA -0.318 54.573 54.840 0.085 0.000 0.897 131 L CB 1.430 43.529 42.059 0.067 0.000 1.256 131 L HN 0.510 nan 8.230 nan 0.000 0.444 132 S N 5.016 120.788 115.700 0.120 0.000 3.489 132 S HA 0.602 5.088 4.470 0.027 0.000 0.227 132 S C -0.384 174.290 174.600 0.123 0.000 1.360 132 S CA -0.502 57.788 58.200 0.150 0.000 0.934 132 S CB -0.293 63.045 63.200 0.231 0.000 1.410 132 S HN 0.404 nan 8.310 nan 0.000 0.483 133 L N -1.272 119.999 121.223 0.080 0.000 2.838 133 L HA 1.084 5.441 4.340 0.027 0.000 0.266 133 L C -0.342 176.570 176.870 0.071 0.000 1.040 133 L CA -0.821 54.050 54.840 0.051 0.000 0.906 133 L CB 0.732 42.823 42.059 0.053 0.000 1.501 133 L HN 0.316 nan 8.230 nan 0.000 0.407 134 G N -2.167 106.682 108.800 0.082 0.000 2.368 134 G HA2 0.773 4.750 3.960 0.027 0.000 0.293 134 G HA3 0.773 4.750 3.960 0.027 0.000 0.293 134 G C -1.140 173.862 174.900 0.171 0.000 1.467 134 G CA 0.178 45.363 45.100 0.141 0.000 0.804 134 G HN 1.490 nan 8.290 nan 0.000 0.535 135 G N -1.689 107.290 108.800 0.298 0.000 2.489 135 G HA2 0.742 4.719 3.960 0.027 0.000 0.305 135 G HA3 0.742 4.719 3.960 0.027 0.000 0.305 135 G C 0.206 175.349 174.900 0.405 0.000 1.311 135 G CA 0.445 45.711 45.100 0.276 0.000 0.813 135 G HN 1.639 nan 8.290 nan 0.000 0.480 136 G N -1.397 107.561 108.800 0.264 0.000 2.690 136 G HA2 0.406 4.382 3.960 0.027 0.000 0.239 136 G HA3 0.406 4.382 3.960 0.027 0.000 0.239 136 G C -0.044 174.966 174.900 0.185 0.000 1.233 136 G CA -0.026 45.154 45.100 0.134 0.000 0.847 136 G HN 0.968 nan 8.290 nan 0.000 0.588 137 Y N 0.674 120.945 120.300 -0.049 0.000 2.810 137 Y HA 0.289 4.855 4.550 0.027 0.000 0.332 137 Y C 0.642 176.539 175.900 -0.004 0.000 1.243 137 Y CA 1.069 59.149 58.100 -0.033 0.000 1.537 137 Y CB 0.546 38.959 38.460 -0.079 0.000 1.265 137 Y HN 0.516 nan 8.280 nan 0.000 0.572 138 S N 3.693 118.899 115.700 -0.824 0.000 2.668 138 S HA 0.267 4.753 4.470 0.027 0.000 0.277 138 S C 0.377 174.449 174.600 -0.881 0.000 1.170 138 S CA -0.222 57.584 58.200 -0.655 0.000 0.994 138 S CB 0.746 63.597 63.200 -0.582 0.000 1.051 138 S HN 0.907 nan 8.310 nan 0.000 0.484 139 S N 3.647 118.996 115.700 -0.584 0.000 2.447 139 S HA -0.045 4.441 4.470 0.027 0.000 0.233 139 S C 1.681 176.127 174.600 -0.258 0.000 1.006 139 S CA 1.307 59.297 58.200 -0.351 0.000 0.957 139 S CB -0.465 62.714 63.200 -0.035 0.000 0.773 139 S HN 0.587 nan 8.310 nan 0.000 0.507 140 S N 1.466 117.013 115.700 -0.254 0.000 2.368 140 S HA 0.001 4.487 4.470 0.027 0.000 0.224 140 S C 1.953 176.394 174.600 -0.265 0.000 1.029 140 S CA 1.188 59.262 58.200 -0.210 0.000 0.988 140 S CB -0.544 62.550 63.200 -0.176 0.000 0.838 140 S HN 0.445 nan 8.310 nan 0.000 0.462 141 V N 2.865 122.528 119.914 -0.418 0.000 2.295 141 V HA -0.184 3.952 4.120 0.027 0.000 0.246 141 V C 2.104 178.027 176.094 -0.286 0.000 1.049 141 V CA 1.702 63.744 62.300 -0.431 0.000 1.024 141 V CB -0.897 30.473 31.823 -0.755 0.000 0.648 141 V HN 0.382 nan 8.190 nan 0.000 0.447 142 N N 0.061 118.579 118.700 -0.303 0.000 2.166 142 N HA -0.148 4.608 4.740 0.027 0.000 0.186 142 N C 2.109 177.543 175.510 -0.127 0.000 1.019 142 N CA 1.745 54.678 53.050 -0.195 0.000 0.856 142 N CB -0.461 37.907 38.487 -0.199 0.000 0.993 142 N HN 0.482 nan 8.380 nan 0.000 0.426 143 S N -0.185 115.436 115.700 -0.133 0.000 2.406 143 S HA 0.085 4.571 4.470 0.027 0.000 0.228 143 S C 1.915 176.467 174.600 -0.079 0.000 1.020 143 S CA 0.971 59.119 58.200 -0.087 0.000 0.965 143 S CB -0.194 62.957 63.200 -0.082 0.000 0.798 143 S HN 0.340 nan 8.310 nan 0.000 0.488 144 A N 1.366 124.126 122.820 -0.100 0.000 1.898 144 A HA 0.281 4.618 4.320 0.027 0.000 0.216 144 A C 2.477 180.022 177.584 -0.065 0.000 1.181 144 A CA 1.688 53.676 52.037 -0.082 0.000 0.620 144 A CB -1.356 17.588 19.000 -0.094 0.000 0.819 144 A HN 0.789 nan 8.150 nan 0.000 0.442 145 A N -0.156 122.623 122.820 -0.068 0.000 1.930 145 A HA 0.209 4.545 4.320 0.027 0.000 0.217 145 A C 2.474 180.037 177.584 -0.034 0.000 1.175 145 A CA 1.882 53.893 52.037 -0.044 0.000 0.627 145 A CB -0.929 18.047 19.000 -0.040 0.000 0.815 145 A HN 1.011 nan 8.150 nan 0.000 0.443 146 A N -0.021 122.776 122.820 -0.038 0.000 1.902 146 A HA -0.172 4.164 4.320 0.027 0.000 0.217 146 A C 2.247 179.815 177.584 -0.028 0.000 1.181 146 A CA 1.513 53.534 52.037 -0.026 0.000 0.623 146 A CB -0.459 18.526 19.000 -0.024 0.000 0.818 146 A HN 0.559 nan 8.150 nan 0.000 0.443 147 R N -1.227 119.251 120.500 -0.036 0.000 2.073 147 R HA -0.110 4.246 4.340 0.027 0.000 0.234 147 R C 2.122 178.398 176.300 -0.041 0.000 1.134 147 R CA 1.381 57.459 56.100 -0.037 0.000 0.952 147 R CB -0.668 29.607 30.300 -0.042 0.000 0.850 147 R HN 0.472 nan 8.270 nan 0.000 0.433 148 L N 1.564 122.761 121.223 -0.044 0.000 1.990 148 L HA -0.258 4.099 4.340 0.027 0.000 0.213 148 L C 2.459 179.306 176.870 -0.038 0.000 1.072 148 L CA 1.968 56.777 54.840 -0.052 0.000 0.755 148 L CB -0.727 41.302 42.059 -0.049 0.000 0.889 148 L HN 0.097 nan 8.230 nan 0.000 0.432 149 Q N -0.406 119.380 119.800 -0.023 0.000 2.061 149 Q HA -0.208 4.148 4.340 0.027 0.000 0.204 149 Q C 2.421 178.414 176.000 -0.012 0.000 0.984 149 Q CA 2.588 58.386 55.803 -0.010 0.000 0.846 149 Q CB -0.601 28.136 28.738 -0.002 0.000 0.902 149 Q HN 0.712 nan 8.270 nan 0.000 0.421 150 S N -0.730 114.960 115.700 -0.016 0.000 2.442 150 S HA -0.132 4.355 4.470 0.027 0.000 0.236 150 S C 1.872 176.459 174.600 -0.022 0.000 1.007 150 S CA 1.203 59.394 58.200 -0.016 0.000 0.965 150 S CB -0.714 62.477 63.200 -0.015 0.000 0.773 150 S HN 0.514 nan 8.310 nan 0.000 0.504 151 S N 0.370 116.051 115.700 -0.032 0.000 2.603 151 S HA 0.365 4.851 4.470 0.027 0.000 0.229 151 S C 1.435 176.016 174.600 -0.032 0.000 0.972 151 S CA 0.575 58.752 58.200 -0.039 0.000 0.935 151 S CB -0.743 62.421 63.200 -0.059 0.000 0.769 151 S HN 1.672 nan 8.310 nan 0.000 0.536 152 G N -0.374 108.413 108.800 -0.021 0.000 2.151 152 G HA2 -0.131 3.845 3.960 0.027 0.000 0.156 152 G HA3 -0.131 3.845 3.960 0.027 0.000 0.156 152 G C -0.291 174.609 174.900 -0.001 0.000 1.017 152 G CA -0.228 44.866 45.100 -0.010 0.000 0.686 152 G HN 0.667 nan 8.290 nan 0.000 0.503 153 V N 2.185 122.096 119.914 -0.004 0.000 2.448 153 V HA 0.605 4.741 4.120 0.027 0.000 0.295 153 V C 0.806 176.915 176.094 0.025 0.000 1.025 153 V CA -0.951 61.356 62.300 0.013 0.000 0.859 153 V CB 1.756 33.570 31.823 -0.016 0.000 0.988 153 V HN 0.440 nan 8.190 nan 0.000 0.431 154 M N 6.221 125.847 119.600 0.043 0.000 2.435 154 M HA 0.217 4.714 4.480 0.027 0.000 0.338 154 M C -0.890 175.440 176.300 0.050 0.000 1.628 154 M CA 0.439 55.767 55.300 0.046 0.000 1.215 154 M CB 0.522 33.155 32.600 0.055 0.000 1.905 154 M HN 0.434 nan 8.290 nan 0.000 0.457 155 V N 5.903 125.841 119.914 0.039 0.000 2.370 155 V HA 0.616 4.752 4.120 0.027 0.000 0.279 155 V C 0.284 176.404 176.094 0.044 0.000 1.029 155 V CA -0.801 61.522 62.300 0.039 0.000 0.870 155 V CB 0.894 32.730 31.823 0.023 0.000 0.984 155 V HN 0.907 nan 8.190 nan 0.000 0.451 156 A N 5.249 128.101 122.820 0.052 0.000 2.331 156 A HA 0.909 5.245 4.320 0.027 0.000 0.320 156 A C -0.542 177.072 177.584 0.050 0.000 1.138 156 A CA -0.551 51.516 52.037 0.050 0.000 0.790 156 A CB 1.680 20.714 19.000 0.058 0.000 1.206 156 A HN 1.416 nan 8.150 nan 0.000 0.470 157 V N -0.221 119.718 119.914 0.041 0.000 2.841 157 V HA 0.895 5.031 4.120 0.027 0.000 0.310 157 V C 0.191 176.308 176.094 0.038 0.000 1.090 157 V CA -0.521 61.806 62.300 0.044 0.000 0.930 157 V CB 1.154 32.999 31.823 0.037 0.000 1.014 157 V HN 1.831 nan 8.190 nan 0.000 0.425 158 A N 3.145 125.995 122.820 0.050 0.000 2.520 158 A HA 0.658 4.994 4.320 0.027 0.000 0.245 158 A C 1.583 179.179 177.584 0.020 0.000 1.072 158 A CA 0.340 52.404 52.037 0.046 0.000 0.761 158 A CB 0.527 19.567 19.000 0.067 0.000 1.004 158 A HN 2.218 nan 8.150 nan 0.000 0.499 159 A N 2.518 125.335 122.820 -0.005 0.000 1.972 159 A HA 0.409 4.745 4.320 0.027 0.000 0.219 159 A C 1.555 179.100 177.584 -0.066 0.000 1.169 159 A CA 1.842 53.861 52.037 -0.030 0.000 0.635 159 A CB -0.865 18.095 19.000 -0.067 0.000 0.810 159 A HN 2.862 nan 8.150 nan 0.000 0.446 160 G N -2.038 106.727 108.800 -0.059 0.000 2.515 160 G HA2 0.046 4.022 3.960 0.027 0.000 0.686 160 G HA3 0.046 4.022 3.960 0.027 0.000 0.686 160 G C -0.764 174.096 174.900 -0.067 0.000 1.274 160 G CA -0.203 44.802 45.100 -0.158 0.000 0.874 160 G HN 0.252 nan 8.290 nan 0.000 0.631 161 N N 0.901 119.560 118.700 -0.068 0.000 2.535 161 N HA 0.165 4.922 4.740 0.027 0.000 0.294 161 N C 0.683 176.233 175.510 0.068 0.000 1.408 161 N CA -0.398 52.713 53.050 0.102 0.000 0.927 161 N CB 0.382 38.862 38.487 -0.011 0.000 1.276 161 N HN 0.512 nan 8.380 nan 0.000 0.505 162 N N 0.811 119.490 118.700 -0.034 0.000 2.205 162 N HA -0.001 4.755 4.740 0.027 0.000 0.201 162 N C -0.020 175.536 175.510 0.076 0.000 1.128 162 N CA -0.036 53.007 53.050 -0.013 0.000 0.867 162 N CB 0.380 38.789 38.487 -0.129 0.000 0.996 162 N HN 0.361 nan 8.380 nan 0.000 0.503 163 N N 0.788 119.559 118.700 0.118 0.000 2.705 163 N HA -0.233 4.523 4.740 0.027 0.000 0.255 163 N C -0.894 174.743 175.510 0.211 0.000 1.008 163 N CA 0.248 53.420 53.050 0.203 0.000 0.742 163 N CB -0.536 38.074 38.487 0.205 0.000 0.906 163 N HN 0.315 nan 8.380 nan 0.000 0.541 164 A N 0.320 123.100 122.820 -0.067 0.000 2.564 164 A HA 0.412 4.748 4.320 0.027 0.000 0.288 164 A C -0.991 176.162 177.584 -0.718 0.000 1.164 164 A CA -0.656 51.260 52.037 -0.202 0.000 0.712 164 A CB 1.284 20.336 19.000 0.088 0.000 1.303 164 A HN 0.327 nan 8.150 nan 0.000 0.418 165 D N 0.808 120.906 120.400 -0.503 0.000 2.383 165 D HA 0.363 5.019 4.640 0.027 0.000 0.252 165 D C 1.170 177.444 176.300 -0.044 0.000 1.166 165 D CA 0.718 54.488 54.000 -0.384 0.000 0.879 165 D CB 1.548 42.293 40.800 -0.091 0.000 1.164 165 D HN 0.567 nan 8.370 nan 0.000 0.462 166 A N 4.833 127.637 122.820 -0.028 0.000 2.168 166 A HA -0.141 4.195 4.320 0.027 0.000 0.215 166 A C 1.973 179.671 177.584 0.190 0.000 1.152 166 A CA 0.779 52.915 52.037 0.164 0.000 0.716 166 A CB -0.271 18.760 19.000 0.052 0.000 0.794 166 A HN 0.766 nan 8.150 nan 0.000 0.465 167 R N 0.056 120.610 120.500 0.091 0.000 2.170 167 R HA -0.148 4.208 4.340 0.027 0.000 0.242 167 R C 0.916 177.241 176.300 0.041 0.000 1.145 167 R CA 2.013 58.151 56.100 0.062 0.000 0.984 167 R CB -0.826 29.479 30.300 0.008 0.000 0.869 167 R HN 0.541 nan 8.270 nan 0.000 0.455 168 N N -1.017 117.668 118.700 -0.024 0.000 2.383 168 N HA 0.079 4.836 4.740 0.027 0.000 0.192 168 N C -1.029 174.200 175.510 -0.468 0.000 1.141 168 N CA -0.010 52.885 53.050 -0.258 0.000 0.851 168 N CB 0.274 38.515 38.487 -0.410 0.000 0.976 168 N HN 0.172 nan 8.380 nan 0.000 0.465 169 Y N -1.029 119.355 120.300 0.140 0.000 2.576 169 Y HA 0.523 5.090 4.550 0.029 0.000 0.346 169 Y C -0.183 175.776 175.900 0.098 0.000 1.018 169 Y CA -1.045 57.128 58.100 0.122 0.000 1.050 169 Y CB 1.937 40.440 38.460 0.071 0.000 1.280 169 Y HN -0.295 nan 8.280 nan 0.000 0.474 170 S N 2.399 118.222 115.700 0.205 0.000 2.538 170 S HA 0.336 4.822 4.470 0.027 0.000 0.288 170 S C -2.495 172.143 174.600 0.063 0.000 1.108 170 S CA -1.261 56.950 58.200 0.018 0.000 0.971 170 S CB 2.056 65.114 63.200 -0.238 0.000 1.041 170 S HN 0.468 nan 8.310 nan 0.000 0.483 171 P HA 0.193 nan 4.420 nan 0.000 0.255 171 P C 0.890 178.205 177.300 0.027 0.000 1.357 171 P CA 0.000 63.085 63.100 -0.026 0.000 0.839 171 P CB -0.141 31.539 31.700 -0.034 0.000 1.356 172 A N 1.690 124.555 122.820 0.075 0.000 1.948 172 A HA -0.195 4.141 4.320 0.027 0.000 0.220 172 A C 2.270 179.902 177.584 0.079 0.000 1.177 172 A CA 2.386 54.470 52.037 0.079 0.000 0.636 172 A CB -1.410 17.654 19.000 0.107 0.000 0.815 172 A HN 0.420 nan 8.150 nan 0.000 0.449 173 S N -0.527 115.239 115.700 0.111 0.000 2.603 173 S HA 0.076 4.562 4.470 0.027 0.000 0.220 173 S C 0.570 175.229 174.600 0.097 0.000 0.967 173 S CA 0.497 58.773 58.200 0.126 0.000 0.920 173 S CB -0.200 63.133 63.200 0.222 0.000 0.773 173 S HN 0.495 nan 8.310 nan 0.000 0.529 174 E N 3.141 123.373 120.200 0.054 0.000 2.265 174 E HA 0.247 4.613 4.350 0.027 0.000 0.272 174 E C -1.921 174.699 176.600 0.032 0.000 1.067 174 E CA -2.428 53.991 56.400 0.032 0.000 0.900 174 E CB 0.871 30.568 29.700 -0.006 0.000 1.017 174 E HN 0.097 nan 8.360 nan 0.000 0.431 175 P HA -0.121 nan 4.420 nan 0.000 0.220 175 P C 0.741 178.056 177.300 0.024 0.000 1.148 175 P CA 1.295 64.414 63.100 0.031 0.000 0.803 175 P CB 0.218 31.937 31.700 0.031 0.000 0.782 176 S N -1.754 113.958 115.700 0.019 0.000 2.558 176 S HA 0.093 4.580 4.470 0.027 0.000 0.217 176 S C 0.824 175.434 174.600 0.017 0.000 0.975 176 S CA -0.114 58.096 58.200 0.016 0.000 0.912 176 S CB -1.224 61.982 63.200 0.010 0.000 0.776 176 S HN 0.049 nan 8.310 nan 0.000 0.526 177 V N -1.719 118.205 119.914 0.017 0.000 3.096 177 V HA 0.598 4.734 4.120 0.027 0.000 0.319 177 V C 0.224 176.332 176.094 0.024 0.000 1.082 177 V CA -1.437 60.875 62.300 0.019 0.000 1.022 177 V CB 0.899 32.730 31.823 0.014 0.000 1.103 177 V HN 0.261 nan 8.190 nan 0.000 0.455 178 c N 2.598 121.215 118.600 0.029 0.000 2.322 178 c HA 0.584 5.170 4.570 0.027 0.000 0.343 178 c C 0.789 174.889 174.090 0.016 0.000 1.190 178 c CA 0.140 56.486 56.329 0.028 0.000 1.704 178 c CB -1.083 41.452 42.510 0.041 0.000 2.293 178 c HN 1.018 nan 8.230 nan 0.000 0.523 179 T N 5.169 119.723 114.554 0.000 0.000 2.771 179 T HA 0.437 4.803 4.350 0.027 0.000 0.291 179 T C -0.259 174.399 174.700 -0.070 0.000 0.954 179 T CA -0.210 61.878 62.100 -0.019 0.000 1.045 179 T CB 0.922 69.782 68.868 -0.013 0.000 0.917 179 T HN 0.478 nan 8.240 nan 0.000 0.484 180 V N 3.172 123.041 119.914 -0.075 0.000 2.444 180 V HA 0.666 4.802 4.120 0.027 0.000 0.294 180 V C 0.796 176.775 176.094 -0.192 0.000 1.022 180 V CA -0.910 61.316 62.300 -0.123 0.000 0.850 180 V CB 1.636 33.445 31.823 -0.023 0.000 0.992 180 V HN 1.005 nan 8.190 nan 0.000 0.426 181 G N 2.869 111.372 108.800 -0.495 0.000 2.528 181 G HA2 0.679 4.655 3.960 0.027 0.000 0.289 181 G HA3 0.679 4.655 3.960 0.027 0.000 0.289 181 G C -0.342 174.527 174.900 -0.052 0.000 1.192 181 G CA -0.151 44.628 45.100 -0.535 0.000 0.921 181 G HN 1.092 nan 8.290 nan 0.000 0.512 182 A N 0.064 123.036 122.820 0.252 0.000 2.330 182 A HA 0.777 5.113 4.320 0.027 0.000 0.327 182 A C 0.315 178.092 177.584 0.322 0.000 1.155 182 A CA -0.143 52.070 52.037 0.293 0.000 0.803 182 A CB 1.210 20.372 19.000 0.271 0.000 1.208 182 A HN 1.574 nan 8.150 nan 0.000 0.477 183 S N 1.148 117.013 115.700 0.275 0.000 2.638 183 S HA 0.772 5.259 4.470 0.027 0.000 0.302 183 S C -0.721 174.017 174.600 0.230 0.000 1.096 183 S CA -0.500 57.796 58.200 0.161 0.000 0.953 183 S CB 1.602 64.880 63.200 0.130 0.000 1.107 183 S HN 0.837 nan 8.310 nan 0.000 0.503 184 D N -0.712 119.735 120.400 0.078 0.000 2.487 184 D HA 0.304 4.961 4.640 0.027 0.000 0.262 184 D C 1.094 177.078 176.300 -0.526 0.000 1.130 184 D CA -1.074 52.889 54.000 -0.061 0.000 1.038 184 D CB 0.582 41.337 40.800 -0.075 0.000 1.142 184 D HN 0.692 nan 8.370 nan 0.000 0.575 185 R N -1.088 118.648 120.500 -1.273 0.000 2.316 185 R HA -0.047 4.309 4.340 0.027 0.000 0.202 185 R C 0.277 175.960 176.300 -1.028 0.000 1.029 185 R CA 0.896 55.918 56.100 -1.796 0.000 1.018 185 R CB -0.569 28.424 30.300 -2.177 0.000 0.888 185 R HN 0.381 nan 8.270 nan 0.000 0.471 186 Y N 1.112 121.188 120.300 -0.372 0.000 2.571 186 Y HA 0.226 4.784 4.550 0.013 0.000 0.275 186 Y C -0.301 175.507 175.900 -0.153 0.000 1.179 186 Y CA -0.798 57.174 58.100 -0.215 0.000 1.242 186 Y CB 0.333 38.686 38.460 -0.179 0.000 1.126 186 Y HN 0.080 nan 8.280 nan 0.000 0.524 187 D N 0.577 120.933 120.400 -0.074 0.000 2.800 187 D HA -0.206 4.451 4.640 0.027 0.000 0.232 187 D C -0.215 176.046 176.300 -0.066 0.000 1.137 187 D CA 0.578 54.549 54.000 -0.048 0.000 0.718 187 D CB -0.885 39.895 40.800 -0.034 0.000 1.084 187 D HN 0.410 nan 8.370 nan 0.000 0.432 188 R N 0.148 120.610 120.500 -0.063 0.000 2.604 188 R HA 0.468 4.824 4.340 0.027 0.000 0.287 188 R C 0.709 176.931 176.300 -0.129 0.000 0.970 188 R CA -0.920 55.126 56.100 -0.090 0.000 0.946 188 R CB 1.623 31.889 30.300 -0.057 0.000 1.127 188 R HN 0.010 nan 8.270 nan 0.000 0.473 189 R N 1.387 121.774 120.500 -0.188 0.000 2.504 189 R HA -0.012 4.344 4.340 0.027 0.000 0.291 189 R C -0.559 175.652 176.300 -0.149 0.000 0.974 189 R CA 0.337 56.324 56.100 -0.190 0.000 1.077 189 R CB 0.430 30.625 30.300 -0.176 0.000 0.926 189 R HN 0.578 nan 8.270 nan 0.000 0.407 190 S N 2.323 117.908 115.700 -0.191 0.000 2.558 190 S HA -0.086 4.401 4.470 0.027 0.000 0.291 190 S C 1.482 175.793 174.600 -0.482 0.000 1.306 190 S CA 0.139 58.068 58.200 -0.452 0.000 1.056 190 S CB 1.214 63.854 63.200 -0.933 0.000 0.836 190 S HN 0.828 nan 8.310 nan 0.000 0.504 191 S N 2.303 117.784 115.700 -0.365 0.000 2.423 191 S HA -0.143 4.344 4.470 0.027 0.000 0.231 191 S C 1.334 175.900 174.600 -0.056 0.000 1.014 191 S CA 1.012 59.133 58.200 -0.131 0.000 0.965 191 S CB -0.640 62.556 63.200 -0.006 0.000 0.785 191 S HN 0.818 nan 8.310 nan 0.000 0.495 192 F N 1.512 121.517 119.950 0.092 0.000 2.789 192 F HA 0.497 5.039 4.527 0.024 0.000 0.300 192 F C 0.904 176.762 175.800 0.096 0.000 1.132 192 F CA -0.655 57.394 58.000 0.081 0.000 1.404 192 F CB -0.908 38.128 39.000 0.059 0.000 1.114 192 F HN 0.097 nan 8.300 nan 0.000 0.584 193 S N 1.566 117.185 115.700 -0.135 0.000 2.533 193 S HA 0.130 4.616 4.470 0.027 0.000 0.282 193 S C 0.228 174.940 174.600 0.187 0.000 1.304 193 S CA -0.478 57.776 58.200 0.090 0.000 1.063 193 S CB -0.320 62.923 63.200 0.072 0.000 0.881 193 S HN 0.504 nan 8.310 nan 0.000 0.493 194 N N 2.174 120.936 118.700 0.103 0.000 2.326 194 N HA 0.379 5.135 4.740 0.027 0.000 0.239 194 N C -0.631 174.938 175.510 0.098 0.000 1.301 194 N CA 0.195 53.230 53.050 -0.026 0.000 0.909 194 N CB 0.332 38.729 38.487 -0.150 0.000 1.156 194 N HN 0.738 nan 8.380 nan 0.000 0.462 195 Y N -3.018 117.342 120.300 0.101 0.000 2.900 195 Y HA 0.780 5.346 4.550 0.027 0.000 0.318 195 Y C -0.092 175.869 175.900 0.101 0.000 1.457 195 Y CA -0.949 57.227 58.100 0.128 0.000 1.082 195 Y CB 0.804 39.362 38.460 0.163 0.000 1.419 195 Y HN 0.717 nan 8.280 nan 0.000 0.459 196 G N -0.198 108.824 108.800 0.369 0.000 2.440 196 G HA2 0.190 4.166 3.960 0.027 0.000 0.684 196 G HA3 0.190 4.166 3.960 0.027 0.000 0.684 196 G C 0.239 175.221 174.900 0.137 0.000 1.309 196 G CA -0.204 45.030 45.100 0.224 0.000 0.931 196 G HN 1.580 nan 8.290 nan 0.000 0.612 197 S N -1.205 114.557 115.700 0.103 0.000 2.440 197 S HA -0.082 4.404 4.470 0.027 0.000 0.238 197 S C 2.269 176.900 174.600 0.051 0.000 1.010 197 S CA 2.132 60.371 58.200 0.066 0.000 0.972 197 S CB 0.097 63.329 63.200 0.052 0.000 0.774 197 S HN 1.768 nan 8.310 nan 0.000 0.501 198 V N 0.599 120.544 119.914 0.051 0.000 3.041 198 V HA 0.234 4.371 4.120 0.027 0.000 0.260 198 V C 0.645 176.751 176.094 0.021 0.000 1.105 198 V CA 0.420 62.744 62.300 0.040 0.000 1.125 198 V CB -0.635 31.218 31.823 0.050 0.000 0.730 198 V HN 0.409 nan 8.190 nan 0.000 0.479 199 L N 0.988 122.217 121.223 0.010 0.000 2.453 199 L HA 0.127 4.483 4.340 0.027 0.000 0.272 199 L C 1.327 178.180 176.870 -0.028 0.000 1.182 199 L CA 0.957 55.768 54.840 -0.048 0.000 0.858 199 L CB 0.383 42.375 42.059 -0.113 0.000 1.120 199 L HN 0.234 nan 8.230 nan 0.000 0.474 200 D N 2.179 122.551 120.400 -0.046 0.000 2.380 200 D HA 0.216 4.872 4.640 0.027 0.000 0.212 200 D C 0.045 176.348 176.300 0.005 0.000 1.021 200 D CA 0.656 54.654 54.000 -0.004 0.000 0.884 200 D CB 1.175 41.981 40.800 0.011 0.000 1.001 200 D HN 0.268 nan 8.370 nan 0.000 0.506 201 I N -0.850 119.684 120.570 -0.061 0.000 2.897 201 I HA 0.282 4.469 4.170 0.027 0.000 0.299 201 I C -2.026 173.994 176.117 -0.162 0.000 1.527 201 I CA -0.730 60.573 61.300 0.005 0.000 0.979 201 I CB 1.930 39.960 38.000 0.049 0.000 1.360 201 I HN -0.353 nan 8.210 nan 0.000 0.495 202 F N 3.148 123.131 119.950 0.056 0.000 2.480 202 F HA 0.856 5.399 4.527 0.027 0.000 0.329 202 F C 0.747 176.572 175.800 0.041 0.000 1.091 202 F CA -0.169 57.862 58.000 0.052 0.000 0.972 202 F CB 2.144 41.171 39.000 0.044 0.000 1.150 202 F HN 0.497 nan 8.300 nan 0.000 0.467 203 G N 1.573 110.480 108.800 0.179 0.000 2.658 203 G HA2 0.618 4.594 3.960 0.027 0.000 0.292 203 G HA3 0.618 4.594 3.960 0.027 0.000 0.292 203 G C -3.221 171.670 174.900 -0.014 0.000 1.320 203 G CA -2.191 42.938 45.100 0.048 0.000 0.933 203 G HN 0.237 nan 8.290 nan 0.000 0.476 204 P HA 0.182 nan 4.420 nan 0.000 0.262 204 P C 0.614 177.824 177.300 -0.150 0.000 1.199 204 P CA 0.656 63.512 63.100 -0.407 0.000 0.763 204 P CB 1.101 32.024 31.700 -1.295 0.000 0.790 205 G N 1.912 110.830 108.800 0.197 0.000 3.443 205 G HA2 0.057 4.034 3.960 0.027 0.000 0.252 205 G HA3 0.057 4.034 3.960 0.027 0.000 0.252 205 G C -0.111 175.058 174.900 0.448 0.000 1.015 205 G CA 0.113 45.398 45.100 0.308 0.000 0.891 205 G HN 0.397 nan 8.290 nan 0.000 0.510 206 T N 1.342 116.203 114.554 0.512 0.000 2.779 206 T HA 0.479 4.846 4.350 0.027 0.000 0.280 206 T C 0.346 175.355 174.700 0.514 0.000 0.987 206 T CA 0.007 62.394 62.100 0.478 0.000 0.966 206 T CB 1.433 70.499 68.868 0.330 0.000 0.933 206 T HN 0.239 nan 8.240 nan 0.000 0.442 207 S N 2.301 118.214 115.700 0.355 0.000 3.667 207 S HA -0.110 4.376 4.470 0.027 0.000 0.405 207 S C -0.028 174.794 174.600 0.370 0.000 0.913 207 S CA -0.133 58.254 58.200 0.312 0.000 1.288 207 S CB -1.239 62.118 63.200 0.261 0.000 0.905 207 S HN 0.577 nan 8.310 nan 0.000 0.550 208 I N 1.885 122.606 120.570 0.252 0.000 2.312 208 I HA 0.351 4.537 4.170 0.027 0.000 0.290 208 I C 0.266 176.492 176.117 0.181 0.000 1.008 208 I CA -0.714 60.689 61.300 0.172 0.000 1.226 208 I CB 1.051 39.179 38.000 0.213 0.000 1.371 208 I HN 0.405 nan 8.210 nan 0.000 0.468 209 L N 6.747 128.009 121.223 0.065 0.000 2.331 209 L HA 0.519 4.875 4.340 0.027 0.000 0.278 209 L C 0.201 176.868 176.870 -0.339 0.000 1.106 209 L CA 1.058 55.870 54.840 -0.046 0.000 0.824 209 L CB 0.984 43.041 42.059 -0.003 0.000 1.142 209 L HN 0.733 nan 8.230 nan 0.000 0.443 210 S N 1.618 116.921 115.700 -0.661 0.000 2.724 210 S HA 0.599 5.085 4.470 0.027 0.000 0.278 210 S C -0.781 173.313 174.600 -0.844 0.000 1.190 210 S CA -0.082 57.511 58.200 -1.013 0.000 0.860 210 S CB 0.755 63.228 63.200 -1.211 0.000 1.206 210 S HN 0.911 nan 8.310 nan 0.000 0.507 211 T N 0.460 114.628 114.554 -0.643 0.000 2.900 211 T HA 0.413 4.779 4.350 0.027 0.000 0.307 211 T C -0.365 174.377 174.700 0.070 0.000 1.065 211 T CA -0.243 61.615 62.100 -0.404 0.000 1.105 211 T CB 0.407 68.857 68.868 -0.696 0.000 0.979 211 T HN 0.551 nan 8.240 nan 0.000 0.544 212 W N 2.187 123.476 121.300 -0.018 0.000 3.040 212 W HA 0.522 5.200 4.660 0.031 0.000 0.344 212 W C -0.469 176.142 176.519 0.153 0.000 1.201 212 W CA -1.585 55.810 57.345 0.083 0.000 1.119 212 W CB 1.634 31.133 29.460 0.065 0.000 1.478 212 W HN 0.915 nan 8.180 nan 0.000 0.586 213 I N 0.418 120.869 120.570 -0.198 0.000 3.138 213 I HA 0.569 4.755 4.170 0.027 0.000 0.288 213 I C 1.102 177.299 176.117 0.133 0.000 1.148 213 I CA 0.706 61.976 61.300 -0.049 0.000 1.315 213 I CB 0.299 38.174 38.000 -0.209 0.000 1.426 213 I HN 0.748 nan 8.210 nan 0.000 0.615 214 G N 1.845 110.686 108.800 0.068 0.000 2.176 214 G HA2 -0.064 3.912 3.960 0.027 0.000 0.252 214 G HA3 -0.064 3.912 3.960 0.027 0.000 0.252 214 G C 0.978 175.875 174.900 -0.006 0.000 1.024 214 G CA 0.376 45.507 45.100 0.051 0.000 0.755 214 G HN 2.202 nan 8.290 nan 0.000 0.507 215 G N -1.604 107.140 108.800 -0.094 0.000 2.233 215 G HA2 0.052 4.028 3.960 0.027 0.000 0.270 215 G HA3 0.052 4.028 3.960 0.027 0.000 0.270 215 G C 0.894 175.656 174.900 -0.230 0.000 1.011 215 G CA 1.747 46.592 45.100 -0.426 0.000 0.762 215 G HN 2.351 nan 8.290 nan 0.000 0.511 216 S N -1.437 114.330 115.700 0.111 0.000 2.694 216 S HA 0.932 5.419 4.470 0.027 0.000 0.286 216 S C 0.062 174.823 174.600 0.268 0.000 1.080 216 S CA 0.442 58.746 58.200 0.174 0.000 0.953 216 S CB 2.096 65.371 63.200 0.125 0.000 1.313 216 S HN 1.525 nan 8.310 nan 0.000 0.555 217 T N -2.040 112.578 114.554 0.107 0.000 2.864 217 T HA 0.856 5.222 4.350 0.027 0.000 0.299 217 T C -0.983 173.672 174.700 -0.075 0.000 1.166 217 T CA -0.895 61.181 62.100 -0.039 0.000 1.007 217 T CB 1.769 70.518 68.868 -0.198 0.000 1.219 217 T HN 0.831 nan 8.240 nan 0.000 0.506 218 R N -0.483 119.952 120.500 -0.108 0.000 2.709 218 R HA 0.645 5.001 4.340 0.027 0.000 0.270 218 R C -1.541 174.736 176.300 -0.039 0.000 1.038 218 R CA -0.679 55.327 56.100 -0.156 0.000 0.872 218 R CB 2.169 32.219 30.300 -0.416 0.000 1.259 218 R HN 0.771 nan 8.270 nan 0.000 0.473 219 S N 2.166 117.828 115.700 -0.063 0.000 2.429 219 S HA 0.714 5.200 4.470 0.027 0.000 0.302 219 S C -0.378 174.182 174.600 -0.068 0.000 1.115 219 S CA -0.619 57.593 58.200 0.021 0.000 1.095 219 S CB 0.123 63.343 63.200 0.033 0.000 0.987 219 S HN 0.435 nan 8.310 nan 0.000 0.474 220 I N 1.129 121.645 120.570 -0.090 0.000 3.264 220 I HA 0.796 4.983 4.170 0.027 0.000 0.315 220 I C -0.751 175.336 176.117 -0.050 0.000 1.154 220 I CA -0.940 60.261 61.300 -0.165 0.000 0.962 220 I CB 2.098 39.898 38.000 -0.334 0.000 1.265 220 I HN 0.419 nan 8.210 nan 0.000 0.463 221 S N 0.095 115.761 115.700 -0.055 0.000 2.568 221 S HA 0.992 5.479 4.470 0.027 0.000 0.293 221 S C -0.330 174.171 174.600 -0.166 0.000 1.089 221 S CA -0.371 57.847 58.200 0.030 0.000 0.945 221 S CB 1.763 65.037 63.200 0.124 0.000 1.077 221 S HN 1.344 nan 8.310 nan 0.000 0.485 222 G N 0.257 109.042 108.800 -0.025 0.000 2.358 222 G HA2 0.304 4.280 3.960 0.027 0.000 0.303 222 G HA3 0.304 4.280 3.960 0.027 0.000 0.303 222 G C 0.276 175.341 174.900 0.275 0.000 1.537 222 G CA -0.050 44.956 45.100 -0.156 0.000 0.928 222 G HN 0.750 nan 8.290 nan 0.000 0.656 223 T N -1.820 112.928 114.554 0.324 0.000 3.007 223 T HA -0.009 4.357 4.350 0.027 0.000 0.270 223 T C 2.212 177.012 174.700 0.167 0.000 1.107 223 T CA 2.133 64.385 62.100 0.253 0.000 1.118 223 T CB -0.014 68.962 68.868 0.180 0.000 0.889 223 T HN 0.449 nan 8.240 nan 0.000 0.506 224 S N 0.704 116.495 115.700 0.152 0.000 2.481 224 S HA 0.146 4.633 4.470 0.027 0.000 0.231 224 S C 1.644 176.318 174.600 0.122 0.000 0.996 224 S CA 0.689 58.985 58.200 0.160 0.000 0.942 224 S CB -0.347 63.017 63.200 0.275 0.000 0.768 224 S HN 0.369 nan 8.310 nan 0.000 0.520 225 M N 0.463 120.150 119.600 0.145 0.000 2.466 225 M HA 0.314 4.810 4.480 0.027 0.000 0.265 225 M C 2.104 178.565 176.300 0.268 0.000 1.122 225 M CA 0.555 55.960 55.300 0.175 0.000 1.157 225 M CB -0.625 32.095 32.600 0.201 0.000 1.352 225 M HN 0.255 nan 8.290 nan 0.000 0.464 226 A N -0.529 122.436 122.820 0.241 0.000 1.898 226 A HA -0.135 4.202 4.320 0.027 0.000 0.216 226 A C 2.236 179.937 177.584 0.196 0.000 1.181 226 A CA 2.224 54.391 52.037 0.216 0.000 0.620 226 A CB -1.252 17.841 19.000 0.155 0.000 0.819 226 A HN 0.433 nan 8.150 nan 0.000 0.442 227 T N 0.907 115.545 114.554 0.139 0.000 2.635 227 T HA -0.114 4.253 4.350 0.027 0.000 0.267 227 T C -0.290 174.460 174.700 0.082 0.000 1.040 227 T CA 1.925 64.083 62.100 0.097 0.000 1.156 227 T CB -1.213 67.707 68.868 0.086 0.000 0.863 227 T HN 0.509 nan 8.240 nan 0.000 0.430 228 P HA -0.083 nan 4.420 nan 0.000 0.225 228 P C 1.077 178.334 177.300 -0.071 0.000 1.148 228 P CA 1.151 64.237 63.100 -0.023 0.000 0.779 228 P CB -0.164 31.490 31.700 -0.077 0.000 0.780 229 H N -0.473 118.575 119.070 -0.038 0.000 2.363 229 H HA -0.006 4.565 4.556 0.025 0.000 0.301 229 H C 2.034 177.346 175.328 -0.026 0.000 1.074 229 H CA 1.107 57.114 56.048 -0.070 0.000 1.354 229 H CB -0.399 29.309 29.762 -0.090 0.000 1.397 229 H HN -0.018 nan 8.280 nan 0.000 0.516 230 V N 1.169 121.169 119.914 0.143 0.000 2.307 230 V HA -0.204 3.932 4.120 0.027 0.000 0.245 230 V C 2.855 179.000 176.094 0.085 0.000 1.045 230 V CA 1.408 63.772 62.300 0.107 0.000 1.024 230 V CB -0.950 30.929 31.823 0.094 0.000 0.651 230 V HN 0.425 nan 8.190 nan 0.000 0.449 231 A N 0.728 123.587 122.820 0.065 0.000 1.883 231 A HA -0.164 4.172 4.320 0.027 0.000 0.217 231 A C 2.435 180.045 177.584 0.044 0.000 1.186 231 A CA 2.192 54.261 52.037 0.055 0.000 0.624 231 A CB -1.367 17.660 19.000 0.045 0.000 0.822 231 A HN 0.535 nan 8.150 nan 0.000 0.444 232 G N -0.415 108.391 108.800 0.011 0.000 2.440 232 G HA2 -0.159 3.817 3.960 0.027 0.000 0.218 232 G HA3 -0.159 3.817 3.960 0.027 0.000 0.218 232 G C 1.490 176.425 174.900 0.058 0.000 1.154 232 G CA 1.257 46.356 45.100 -0.002 0.000 0.767 232 G HN 0.508 nan 8.290 nan 0.000 0.552 233 L N 1.343 122.609 121.223 0.072 0.000 2.046 233 L HA 0.185 4.542 4.340 0.027 0.000 0.208 233 L C 3.067 180.052 176.870 0.192 0.000 1.077 233 L CA 2.115 57.033 54.840 0.131 0.000 0.747 233 L CB -0.804 41.328 42.059 0.122 0.000 0.896 233 L HN 0.232 nan 8.230 nan 0.000 0.432 234 A N -0.291 122.613 122.820 0.139 0.000 1.883 234 A HA -0.168 4.168 4.320 0.027 0.000 0.217 234 A C 2.485 180.129 177.584 0.100 0.000 1.186 234 A CA 2.134 54.243 52.037 0.120 0.000 0.624 234 A CB -1.338 17.718 19.000 0.094 0.000 0.822 234 A HN 0.592 nan 8.150 nan 0.000 0.444 235 A N -1.377 121.499 122.820 0.093 0.000 1.917 235 A HA -0.198 4.138 4.320 0.027 0.000 0.219 235 A C 2.181 179.820 177.584 0.091 0.000 1.182 235 A CA 1.893 53.973 52.037 0.071 0.000 0.633 235 A CB -0.938 18.094 19.000 0.054 0.000 0.819 235 A HN 0.874 nan 8.150 nan 0.000 0.448 236 Y N 0.278 120.581 120.300 0.004 0.000 2.181 236 Y HA -0.123 4.445 4.550 0.030 0.000 0.288 236 Y C 1.883 177.786 175.900 0.006 0.000 1.146 236 Y CA 1.907 60.011 58.100 0.007 0.000 1.164 236 Y CB -0.223 38.254 38.460 0.028 0.000 0.982 236 Y HN 0.208 nan 8.280 nan 0.000 0.515 237 L N -0.604 120.671 121.223 0.086 0.000 2.156 237 L HA -0.185 4.171 4.340 0.027 0.000 0.208 237 L C 2.417 179.200 176.870 -0.146 0.000 1.095 237 L CA 1.178 55.984 54.840 -0.057 0.000 0.770 237 L CB -0.408 41.689 42.059 0.063 0.000 0.914 237 L HN 0.317 nan 8.230 nan 0.000 0.439 238 M N -0.535 119.015 119.600 -0.084 0.000 2.132 238 M HA -0.161 4.335 4.480 0.027 0.000 0.263 238 M C 2.431 178.672 176.300 -0.099 0.000 1.065 238 M CA 2.259 57.508 55.300 -0.086 0.000 1.122 238 M CB -0.664 31.914 32.600 -0.037 0.000 1.365 238 M HN 0.383 nan 8.290 nan 0.000 0.411 239 T N -0.876 113.614 114.554 -0.107 0.000 2.915 239 T HA -0.049 4.318 4.350 0.027 0.000 0.269 239 T C 1.659 176.268 174.700 -0.151 0.000 1.071 239 T CA 0.830 62.864 62.100 -0.110 0.000 1.132 239 T CB -0.562 68.246 68.868 -0.100 0.000 0.878 239 T HN 0.364 nan 8.240 nan 0.000 0.479 240 L N 0.771 121.857 121.223 -0.229 0.000 2.551 240 L HA 0.215 4.572 4.340 0.027 0.000 0.228 240 L C 2.129 178.912 176.870 -0.144 0.000 1.153 240 L CA 0.723 55.432 54.840 -0.219 0.000 0.851 240 L CB -0.846 41.022 42.059 -0.319 0.000 0.959 240 L HN 0.679 nan 8.230 nan 0.000 0.451 241 G N -0.154 108.565 108.800 -0.135 0.000 2.143 241 G HA2 -0.275 3.701 3.960 0.027 0.000 0.248 241 G HA3 -0.275 3.701 3.960 0.027 0.000 0.248 241 G C 1.019 175.836 174.900 -0.139 0.000 0.991 241 G CA 0.301 45.334 45.100 -0.111 0.000 0.689 241 G HN 0.249 nan 8.290 nan 0.000 0.522 242 K N -0.732 119.544 120.400 -0.207 0.000 2.243 242 K HA 0.151 4.488 4.320 0.027 0.000 0.201 242 K C 1.146 177.463 176.600 -0.472 0.000 1.051 242 K CA 1.352 57.454 56.287 -0.309 0.000 0.970 242 K CB 0.344 32.617 32.500 -0.378 0.000 0.755 242 K HN 0.493 nan 8.250 nan 0.000 0.465 243 T N -0.411 113.919 114.554 -0.373 0.000 2.711 243 T HA 0.259 4.625 4.350 0.027 0.000 0.302 243 T C -1.402 173.209 174.700 -0.149 0.000 1.373 243 T CA -0.567 61.344 62.100 -0.315 0.000 1.000 243 T CB 1.671 70.254 68.868 -0.476 0.000 1.483 243 T HN 0.226 nan 8.240 nan 0.000 0.499 244 T N -0.913 113.591 114.554 -0.082 0.000 2.864 244 T HA 0.762 5.128 4.350 0.027 0.000 0.289 244 T C 1.526 176.220 174.700 -0.011 0.000 1.082 244 T CA -0.011 62.066 62.100 -0.039 0.000 1.009 244 T CB 1.036 69.889 68.868 -0.025 0.000 1.234 244 T HN 0.798 nan 8.240 nan 0.000 0.526 245 A N 0.556 123.377 122.820 0.002 0.000 1.908 245 A HA 0.198 4.534 4.320 0.027 0.000 0.218 245 A C 2.544 180.141 177.584 0.021 0.000 1.181 245 A CA 2.118 54.166 52.037 0.017 0.000 0.627 245 A CB -1.568 17.443 19.000 0.019 0.000 0.818 245 A HN 1.350 nan 8.150 nan 0.000 0.445 246 A N -0.275 122.554 122.820 0.014 0.000 2.015 246 A HA 0.007 4.343 4.320 0.027 0.000 0.219 246 A C 2.168 179.770 177.584 0.030 0.000 1.163 246 A CA 2.127 54.175 52.037 0.019 0.000 0.646 246 A CB -0.487 18.520 19.000 0.012 0.000 0.806 246 A HN 1.057 nan 8.150 nan 0.000 0.448 247 S N -2.103 113.617 115.700 0.034 0.000 2.603 247 S HA 0.542 5.028 4.470 0.027 0.000 0.232 247 S C 1.610 176.266 174.600 0.093 0.000 1.016 247 S CA 0.589 58.825 58.200 0.058 0.000 0.976 247 S CB 0.170 63.403 63.200 0.055 0.000 0.921 247 S HN 0.684 nan 8.310 nan 0.000 0.516 248 A N 1.259 124.123 122.820 0.074 0.000 1.908 248 A HA -0.106 4.230 4.320 0.027 0.000 0.218 248 A C 2.394 180.074 177.584 0.159 0.000 1.181 248 A CA 1.541 53.643 52.037 0.108 0.000 0.627 248 A CB -1.506 17.536 19.000 0.069 0.000 0.818 248 A HN 0.696 nan 8.150 nan 0.000 0.445 249 c N -0.807 117.860 118.600 0.112 0.000 2.413 249 c HA -0.108 4.479 4.570 0.027 0.000 0.277 249 c C 2.789 176.945 174.090 0.110 0.000 1.228 249 c CA 1.526 57.916 56.329 0.102 0.000 1.731 249 c CB -1.348 41.204 42.510 0.070 0.000 2.042 249 c HN 0.674 nan 8.230 nan 0.000 0.468 250 R N -1.362 119.201 120.500 0.105 0.000 2.094 250 R HA -0.207 4.149 4.340 0.027 0.000 0.239 250 R C 2.243 178.621 176.300 0.130 0.000 1.137 250 R CA 2.578 58.739 56.100 0.102 0.000 0.943 250 R CB -0.825 29.531 30.300 0.094 0.000 0.850 250 R HN 0.800 nan 8.270 nan 0.000 0.433 251 Y N 0.934 121.262 120.300 0.048 0.000 2.128 251 Y HA -0.226 4.340 4.550 0.027 0.000 0.284 251 Y C 1.959 177.899 175.900 0.067 0.000 1.154 251 Y CA 1.760 59.892 58.100 0.053 0.000 1.149 251 Y CB -0.189 38.300 38.460 0.049 0.000 0.976 251 Y HN 0.018 nan 8.280 nan 0.000 0.505 252 I N 0.012 120.706 120.570 0.207 0.000 2.163 252 I HA -0.379 3.807 4.170 0.027 0.000 0.243 252 I C 2.675 178.820 176.117 0.048 0.000 1.085 252 I CA 1.367 62.743 61.300 0.126 0.000 1.347 252 I CB -0.765 37.337 38.000 0.171 0.000 1.044 252 I HN 0.367 nan 8.210 nan 0.000 0.408 253 A N 0.410 123.263 122.820 0.056 0.000 1.902 253 A HA -0.242 4.095 4.320 0.027 0.000 0.217 253 A C 1.912 179.501 177.584 0.008 0.000 1.181 253 A CA 2.088 54.152 52.037 0.046 0.000 0.623 253 A CB -0.610 18.421 19.000 0.051 0.000 0.818 253 A HN 0.359 nan 8.150 nan 0.000 0.443 254 D N -0.368 120.011 120.400 -0.036 0.000 2.178 254 D HA -0.101 4.556 4.640 0.027 0.000 0.201 254 D C 1.896 178.134 176.300 -0.104 0.000 0.980 254 D CA 1.956 55.914 54.000 -0.070 0.000 0.842 254 D CB -0.433 40.308 40.800 -0.099 0.000 0.948 254 D HN 0.631 nan 8.370 nan 0.000 0.472 255 T N -2.419 112.030 114.554 -0.176 0.000 3.105 255 T HA 0.533 4.899 4.350 0.027 0.000 0.253 255 T C 0.772 175.522 174.700 0.084 0.000 1.047 255 T CA -0.229 61.796 62.100 -0.124 0.000 0.944 255 T CB 0.205 68.871 68.868 -0.336 0.000 1.016 255 T HN 0.082 nan 8.240 nan 0.000 0.544 256 A N 1.849 124.723 122.820 0.090 0.000 2.406 256 A HA 0.402 4.739 4.320 0.027 0.000 0.243 256 A C 0.210 177.880 177.584 0.142 0.000 1.082 256 A CA -0.572 51.564 52.037 0.164 0.000 0.786 256 A CB -0.306 18.765 19.000 0.118 0.000 1.029 256 A HN 0.608 nan 8.150 nan 0.000 0.495 257 N N 0.675 119.429 118.700 0.091 0.000 2.468 257 N HA 0.247 5.003 4.740 0.027 0.000 0.265 257 N C -0.637 174.880 175.510 0.010 0.000 1.199 257 N CA 0.406 53.441 53.050 -0.025 0.000 0.928 257 N CB 0.510 38.928 38.487 -0.114 0.000 1.059 257 N HN 0.499 nan 8.380 nan 0.000 0.467 258 K N 1.183 121.583 120.400 -0.001 0.000 2.244 258 K HA 0.392 4.728 4.320 0.027 0.000 0.260 258 K C 0.592 177.187 176.600 -0.010 0.000 0.951 258 K CA -0.831 55.460 56.287 0.007 0.000 0.826 258 K CB 1.908 34.415 32.500 0.012 0.000 1.108 258 K HN 0.705 nan 8.250 nan 0.000 0.433 259 G N 2.447 111.239 108.800 -0.013 0.000 2.168 259 G HA2 -0.240 3.737 3.960 0.027 0.000 0.257 259 G HA3 -0.240 3.737 3.960 0.027 0.000 0.257 259 G C 0.093 174.972 174.900 -0.036 0.000 0.997 259 G CA 0.366 45.452 45.100 -0.023 0.000 0.708 259 G HN 0.739 nan 8.290 nan 0.000 0.520 260 D N -0.385 119.989 120.400 -0.043 0.000 2.367 260 D HA 0.178 4.834 4.640 0.027 0.000 0.207 260 D C 1.571 177.831 176.300 -0.067 0.000 1.034 260 D CA 0.198 54.169 54.000 -0.049 0.000 0.861 260 D CB 0.358 41.130 40.800 -0.047 0.000 0.943 260 D HN 0.490 nan 8.370 nan 0.000 0.515 261 L N 0.916 122.078 121.223 -0.102 0.000 2.357 261 L HA 0.262 4.619 4.340 0.027 0.000 0.273 261 L C 0.894 177.680 176.870 -0.140 0.000 1.080 261 L CA -0.500 54.247 54.840 -0.154 0.000 0.803 261 L CB 1.443 43.325 42.059 -0.295 0.000 1.174 261 L HN -0.123 nan 8.230 nan 0.000 0.443 262 S N 0.633 116.254 115.700 -0.132 0.000 2.681 262 S HA 0.343 4.830 4.470 0.027 0.000 0.299 262 S C 0.349 174.869 174.600 -0.132 0.000 1.113 262 S CA -0.599 57.537 58.200 -0.107 0.000 1.013 262 S CB 1.423 64.577 63.200 -0.076 0.000 1.076 262 S HN 0.723 nan 8.310 nan 0.000 0.534 263 N N -0.322 118.316 118.700 -0.104 0.000 2.721 263 N HA -0.123 4.633 4.740 0.027 0.000 0.249 263 N C -0.874 174.557 175.510 -0.131 0.000 1.072 263 N CA 0.518 53.504 53.050 -0.106 0.000 0.710 263 N CB -1.430 36.999 38.487 -0.097 0.000 0.993 263 N HN 0.635 nan 8.380 nan 0.000 0.547 264 I N 1.083 121.573 120.570 -0.134 0.000 2.337 264 I HA 0.270 4.456 4.170 0.027 0.000 0.291 264 I C -1.454 174.623 176.117 -0.067 0.000 1.046 264 I CA -1.763 59.467 61.300 -0.116 0.000 1.324 264 I CB 0.311 38.234 38.000 -0.129 0.000 1.409 264 I HN 0.020 nan 8.210 nan 0.000 0.494 265 P HA 0.078 nan 4.420 nan 0.000 0.271 265 P C -0.197 177.129 177.300 0.043 0.000 1.218 265 P CA -0.403 62.643 63.100 -0.090 0.000 0.780 265 P CB 0.349 31.858 31.700 -0.318 0.000 0.901 266 F N 2.137 122.058 119.950 -0.047 0.000 2.548 266 F HA 0.181 4.724 4.527 0.027 0.000 0.403 266 F C 1.613 177.429 175.800 0.027 0.000 1.004 266 F CA 2.221 60.216 58.000 -0.008 0.000 1.177 266 F CB -0.459 38.536 39.000 -0.009 0.000 0.974 266 F HN 0.666 nan 8.300 nan 0.000 0.541 267 G N 2.832 111.376 108.800 -0.426 0.000 2.175 267 G HA2 -0.230 3.747 3.960 0.027 0.000 0.244 267 G HA3 -0.230 3.747 3.960 0.027 0.000 0.244 267 G C 0.246 175.114 174.900 -0.054 0.000 0.982 267 G CA 0.072 45.021 45.100 -0.252 0.000 0.641 267 G HN 0.841 nan 8.290 nan 0.000 0.527 268 T N 1.145 115.703 114.554 0.006 0.000 2.902 268 T HA 0.588 4.954 4.350 0.027 0.000 0.283 268 T C 0.828 175.585 174.700 0.095 0.000 1.009 268 T CA 0.108 62.277 62.100 0.115 0.000 1.051 268 T CB 2.131 71.132 68.868 0.221 0.000 0.999 268 T HN 1.298 nan 8.240 nan 0.000 0.474 269 V N 1.835 121.834 119.914 0.142 0.000 2.740 269 V HA 0.278 4.414 4.120 0.027 0.000 0.303 269 V C 0.377 176.588 176.094 0.195 0.000 1.054 269 V CA -0.543 61.837 62.300 0.132 0.000 1.106 269 V CB 0.130 32.031 31.823 0.130 0.000 0.957 269 V HN 0.949 nan 8.190 nan 0.000 0.486 270 N N 3.619 122.372 118.700 0.089 0.000 3.091 270 N HA 0.593 5.349 4.740 0.027 0.000 0.255 270 N C -1.160 174.388 175.510 0.063 0.000 1.204 270 N CA -0.455 52.615 53.050 0.033 0.000 0.990 270 N CB 0.128 38.599 38.487 -0.027 0.000 1.260 270 N HN 0.773 nan 8.380 nan 0.000 0.502 271 L N 2.213 123.532 121.223 0.159 0.000 2.436 271 L HA 0.530 4.886 4.340 0.027 0.000 0.268 271 L C -1.343 175.654 176.870 0.213 0.000 0.974 271 L CA -1.000 53.930 54.840 0.150 0.000 0.826 271 L CB 2.079 44.221 42.059 0.138 0.000 1.291 271 L HN 0.227 nan 8.230 nan 0.000 0.406 272 L N 3.005 124.317 121.223 0.148 0.000 2.349 272 L HA 0.802 5.158 4.340 0.027 0.000 0.278 272 L C 0.229 177.199 176.870 0.165 0.000 0.996 272 L CA -0.153 54.784 54.840 0.162 0.000 0.825 272 L CB 1.649 43.766 42.059 0.098 0.000 1.243 272 L HN 0.710 nan 8.230 nan 0.000 0.412 273 A N 4.132 127.055 122.820 0.170 0.000 2.561 273 A HA 0.312 4.648 4.320 0.027 0.000 0.234 273 A C -1.153 176.588 177.584 0.261 0.000 1.055 273 A CA 0.615 52.761 52.037 0.182 0.000 0.756 273 A CB -0.246 18.840 19.000 0.142 0.000 0.986 273 A HN 0.861 nan 8.150 nan 0.000 0.505 274 Y N 1.436 121.794 120.300 0.098 0.000 2.436 274 Y HA 0.306 4.872 4.550 0.026 0.000 0.327 274 Y C 0.389 176.378 175.900 0.149 0.000 1.138 274 Y CA -0.935 57.233 58.100 0.113 0.000 1.042 274 Y CB 1.013 39.529 38.460 0.093 0.000 1.302 274 Y HN 0.817 nan 8.280 nan 0.000 0.439 275 N N 3.018 121.569 118.700 -0.249 0.000 2.336 275 N HA -0.013 4.743 4.740 0.027 0.000 0.189 275 N C -0.535 174.820 175.510 -0.257 0.000 1.113 275 N CA 0.413 53.385 53.050 -0.129 0.000 0.858 275 N CB -0.050 38.425 38.487 -0.019 0.000 0.970 275 N HN 0.731 nan 8.380 nan 0.000 0.471 276 N N -0.061 118.022 118.700 -1.030 0.000 2.708 276 N HA -0.269 4.487 4.740 0.027 0.000 0.249 276 N C -1.218 174.231 175.510 -0.102 0.000 1.097 276 N CA 0.634 53.295 53.050 -0.648 0.000 0.710 276 N CB -1.270 37.069 38.487 -0.247 0.000 1.032 276 N HN 0.520 nan 8.380 nan 0.000 0.551 277 Y N 1.384 121.614 120.300 -0.117 0.000 2.402 277 Y HA 0.302 4.867 4.550 0.025 0.000 0.333 277 Y C 0.602 176.515 175.900 0.021 0.000 1.076 277 Y CA 0.170 58.288 58.100 0.030 0.000 1.299 277 Y CB 0.432 38.954 38.460 0.104 0.000 1.197 277 Y HN 0.217 nan 8.280 nan 0.000 0.517 278 Q N 5.561 125.023 119.800 -0.564 0.000 2.430 278 Q HA 0.746 5.102 4.340 0.027 0.000 0.245 278 Q C 0.005 175.431 176.000 -0.955 0.000 1.021 278 Q CA -0.329 55.157 55.803 -0.529 0.000 0.867 278 Q CB 0.397 nan 28.738 nan 0.000 1.210 278 Q HN 1.102 nan 8.270 nan 0.000 0.487 279 A N 0.000 122.329 122.820 -0.818 0.000 2.254 279 A HA 0.000 4.336 4.320 0.027 0.000 0.244 279 A CA 0.000 51.672 52.037 -0.608 0.000 0.836 279 A CB 0.000 18.798 19.000 -0.337 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486