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 2r4n_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGFQLNEFSS SGLGRAYSGE GAIADDAGNV SRAPALITMF DRPTFSAGAV DATA SEQUENCE YIDPDVNISG TSPSGRSLKA DNIAPTAWVP NMHFVAPIND QFGWGASITS DATA SEQUENCE NYGLATEFND TYAGGSVGGT TDLETMNLNL SGAYRLNNAW SFGLGFNAVY DATA SEQUENCE ARAKIERFAG DLGQLVAGQI MQSPAGQTQQ GQALAATANG IDSNTKTAHL DATA SEQUENCE NGNQWGFGWN AGILYELDKN NRYALTYRSE VKIDFKGNYS SDLNRAFNNY DATA SEQUENCE GLPIPTATGG ATQSGYLTLN LPEMWEVSGY NRVDPQWAIH YSLAYTSWSQ DATA SEQUENCE FQQLKATSTS GDTLFQKHEG FKDAYRIALG TTYYYDDNWT FRTGIAFDDS DATA SEQUENCE PVPAQNRSIS IPDQDRFWLS AGTTYAFNKD ASVDVGVSYM HGQSVKINEG DATA SEQUENCE PYQFESEGKA WLFGTNFNYA F 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 0.000 177.379 177.584 -0.342 0.000 1.274 1 A CA 0.000 51.933 52.037 -0.173 0.000 0.836 1 A CB 0.000 19.040 19.000 0.067 0.000 0.831 2 G N 0.964 109.284 108.800 -0.800 0.000 2.684 2 G HA2 -0.244 3.718 3.960 0.003 0.000 0.342 2 G HA3 -0.244 3.718 3.960 0.003 0.000 0.342 2 G C 0.460 175.225 174.900 -0.226 0.000 1.316 2 G CA 1.682 46.271 45.100 -0.851 0.000 0.994 2 G HN 1.843 nan 8.290 nan 0.000 0.541 3 F N 0.863 120.909 119.950 0.159 0.000 2.925 3 F HA 0.654 5.183 4.527 0.003 0.000 0.302 3 F C 0.437 176.459 175.800 0.370 0.000 1.189 3 F CA -0.099 58.013 58.000 0.186 0.000 1.346 3 F CB -0.038 39.010 39.000 0.080 0.000 0.954 3 F HN 0.558 nan 8.300 nan 0.000 0.506 4 Q N 2.658 122.684 119.800 0.377 0.000 2.256 4 Q HA 0.638 4.980 4.340 0.003 0.000 0.257 4 Q C -1.520 174.573 176.000 0.154 0.000 0.936 4 Q CA -1.074 54.973 55.803 0.407 0.000 0.903 4 Q CB 1.824 30.867 28.738 0.509 0.000 1.263 4 Q HN 0.548 nan 8.270 nan 0.000 0.440 5 L N 1.339 122.569 121.223 0.011 0.000 2.431 5 L HA 0.495 4.837 4.340 0.003 0.000 0.266 5 L C -0.728 176.079 176.870 -0.105 0.000 0.978 5 L CA -0.572 54.262 54.840 -0.010 0.000 0.822 5 L CB 1.533 43.597 42.059 0.009 0.000 1.310 5 L HN 0.709 nan 8.230 nan 0.000 0.409 6 N N 0.438 119.058 118.700 -0.133 0.000 2.538 6 N HA 0.136 4.878 4.740 0.003 0.000 0.291 6 N C -0.940 174.235 175.510 -0.557 0.000 1.323 6 N CA -0.564 52.318 53.050 -0.280 0.000 0.934 6 N CB 0.480 38.744 38.487 -0.372 0.000 1.255 6 N HN 0.677 nan 8.380 nan 0.000 0.509 7 E N 1.365 121.423 120.200 -0.237 0.000 2.122 7 E HA 0.025 4.377 4.350 0.003 0.000 0.288 7 E C 0.128 176.748 176.600 0.034 0.000 1.260 7 E CA -0.506 55.817 56.400 -0.128 0.000 1.344 7 E CB -0.634 29.069 29.700 0.005 0.000 1.337 7 E HN 0.625 nan 8.360 nan 0.000 0.484 8 F N -0.339 119.648 119.950 0.061 0.000 2.754 8 F HA 0.235 4.764 4.527 0.003 0.000 0.297 8 F C 0.465 176.425 175.800 0.267 0.000 1.122 8 F CA -0.545 57.550 58.000 0.158 0.000 1.400 8 F CB 0.324 39.391 39.000 0.111 0.000 1.117 8 F HN 0.035 nan 8.300 nan 0.000 0.587 9 S N -1.391 114.238 115.700 -0.119 0.000 2.552 9 S HA 0.356 4.828 4.470 0.003 0.000 0.272 9 S C 0.083 174.642 174.600 -0.068 0.000 1.150 9 S CA -0.292 57.903 58.200 -0.008 0.000 0.849 9 S CB 1.283 64.474 63.200 -0.015 0.000 1.113 9 S HN 0.012 nan 8.310 nan 0.000 0.458 10 S N 1.296 116.980 115.700 -0.027 0.000 2.461 10 S HA -0.018 4.454 4.470 0.003 0.000 0.228 10 S C 1.772 176.298 174.600 -0.123 0.000 1.005 10 S CA 1.047 59.203 58.200 -0.073 0.000 0.942 10 S CB -0.279 62.877 63.200 -0.074 0.000 0.776 10 S HN 0.777 nan 8.310 nan 0.000 0.514 11 S N 1.256 116.884 115.700 -0.121 0.000 2.395 11 S HA 0.047 4.519 4.470 0.003 0.000 0.225 11 S C 2.048 176.498 174.600 -0.250 0.000 1.027 11 S CA 1.114 59.233 58.200 -0.135 0.000 0.965 11 S CB -0.593 62.554 63.200 -0.087 0.000 0.812 11 S HN 0.577 nan 8.310 nan 0.000 0.482 12 G N 1.936 110.508 108.800 -0.379 0.000 2.421 12 G HA2 -0.159 3.803 3.960 0.003 0.000 0.216 12 G HA3 -0.159 3.803 3.960 0.003 0.000 0.216 12 G C 1.367 175.540 174.900 -1.210 0.000 1.171 12 G CA 1.102 45.742 45.100 -0.766 0.000 0.775 12 G HN 0.513 nan 8.290 nan 0.000 0.543 13 L N 1.722 122.431 121.223 -0.857 0.000 2.042 13 L HA 0.068 4.410 4.340 0.003 0.000 0.210 13 L C 2.754 179.483 176.870 -0.235 0.000 1.076 13 L CA 2.458 57.025 54.840 -0.455 0.000 0.749 13 L CB -0.975 41.072 42.059 -0.021 0.000 0.893 13 L HN 0.168 nan 8.230 nan 0.000 0.432 14 G N 0.053 108.744 108.800 -0.181 0.000 2.440 14 G HA2 -0.308 3.654 3.960 0.003 0.000 0.218 14 G HA3 -0.308 3.654 3.960 0.003 0.000 0.218 14 G C 1.466 176.350 174.900 -0.026 0.000 1.154 14 G CA 0.845 45.916 45.100 -0.049 0.000 0.767 14 G HN 0.626 nan 8.290 nan 0.000 0.552 15 R N -0.454 119.977 120.500 -0.115 0.000 2.515 15 R HA 0.598 4.940 4.340 0.003 0.000 0.294 15 R C 0.955 177.199 176.300 -0.095 0.000 1.021 15 R CA 0.486 56.579 56.100 -0.011 0.000 1.081 15 R CB -0.250 30.081 30.300 0.052 0.000 1.263 15 R HN 0.441 nan 8.270 nan 0.000 0.557 16 A N 1.353 124.057 122.820 -0.192 0.000 2.596 16 A HA -0.271 4.051 4.320 0.003 0.000 0.300 16 A C -0.443 176.984 177.584 -0.261 0.000 1.495 16 A CA 1.087 53.017 52.037 -0.178 0.000 0.769 16 A CB -2.444 16.574 19.000 0.030 0.000 1.047 16 A HN 0.722 nan 8.150 nan 0.000 0.436 17 Y N -2.354 117.860 120.300 -0.142 0.000 2.900 17 Y HA -0.110 4.442 4.550 0.004 0.000 0.146 17 Y C 0.781 176.636 175.900 -0.075 0.000 1.748 17 Y CA 1.189 59.212 58.100 -0.128 0.000 0.997 17 Y CB -1.946 36.403 38.460 -0.185 0.000 1.596 17 Y HN 1.561 nan 8.280 nan 0.000 0.335 18 S N -0.687 115.042 115.700 0.049 0.000 2.546 18 S HA 0.762 5.234 4.470 0.003 0.000 0.274 18 S C 0.755 175.408 174.600 0.089 0.000 1.121 18 S CA -0.424 57.849 58.200 0.121 0.000 0.887 18 S CB 2.144 65.480 63.200 0.225 0.000 1.094 18 S HN 1.785 nan 8.310 nan 0.000 0.474 19 G N 0.915 109.772 108.800 0.095 0.000 2.302 19 G HA2 -0.283 3.679 3.960 0.003 0.000 0.263 19 G HA3 -0.283 3.679 3.960 0.003 0.000 0.263 19 G C -0.062 174.853 174.900 0.026 0.000 0.995 19 G CA 0.393 45.518 45.100 0.041 0.000 0.622 19 G HN 0.925 nan 8.290 nan 0.000 0.538 20 E N 0.768 121.002 120.200 0.057 0.000 3.102 20 E HA 0.290 4.642 4.350 0.003 0.000 0.235 20 E C 1.330 177.950 176.600 0.033 0.000 0.995 20 E CA 1.626 58.083 56.400 0.095 0.000 0.950 20 E CB -0.547 29.303 29.700 0.250 0.000 0.905 20 E HN 1.666 nan 8.360 nan 0.000 0.553 21 G N 1.804 110.598 108.800 -0.009 0.000 2.227 21 G HA2 -0.127 3.835 3.960 0.003 0.000 0.168 21 G HA3 -0.127 3.835 3.960 0.003 0.000 0.168 21 G C 0.602 175.500 174.900 -0.004 0.000 1.006 21 G CA 0.199 45.291 45.100 -0.014 0.000 0.684 21 G HN 0.721 nan 8.290 nan 0.000 0.489 22 A N -0.390 122.410 122.820 -0.032 0.000 2.600 22 A HA 0.713 5.035 4.320 0.003 0.000 0.252 22 A C 0.445 177.896 177.584 -0.221 0.000 1.200 22 A CA 0.405 52.405 52.037 -0.062 0.000 0.981 22 A CB 0.378 19.369 19.000 -0.013 0.000 1.207 22 A HN 0.693 nan 8.150 nan 0.000 0.577 23 I N 0.047 120.476 120.570 -0.236 0.000 2.389 23 I HA 0.602 4.774 4.170 0.003 0.000 0.288 23 I C 0.162 176.130 176.117 -0.249 0.000 0.999 23 I CA -0.656 60.395 61.300 -0.415 0.000 1.129 23 I CB 2.006 39.826 38.000 -0.300 0.000 1.288 23 I HN 0.054 nan 8.210 nan 0.000 0.444 24 A N 3.553 126.193 122.820 -0.301 0.000 3.201 24 A HA 0.389 4.711 4.320 0.003 0.000 0.312 24 A C 0.005 177.429 177.584 -0.266 0.000 1.011 24 A CA -0.415 51.528 52.037 -0.156 0.000 0.987 24 A CB -0.361 18.553 19.000 -0.145 0.000 1.060 24 A HN 0.668 nan 8.150 nan 0.000 0.505 25 D N 0.982 121.271 120.400 -0.185 0.000 2.349 25 D HA 0.067 4.709 4.640 0.003 0.000 0.215 25 D C 0.003 176.253 176.300 -0.084 0.000 1.016 25 D CA 0.905 54.802 54.000 -0.171 0.000 0.870 25 D CB 0.536 41.275 40.800 -0.102 0.000 0.917 25 D HN 0.709 nan 8.370 nan 0.000 0.524 26 D N -1.517 118.897 120.400 0.023 0.000 2.609 26 D HA 0.285 4.927 4.640 0.003 0.000 0.239 26 D C 0.375 176.797 176.300 0.203 0.000 1.229 26 D CA -0.811 53.255 54.000 0.110 0.000 0.808 26 D CB 1.415 42.243 40.800 0.046 0.000 1.448 26 D HN -0.149 nan 8.370 nan 0.000 0.433 27 A N 0.725 123.630 122.820 0.142 0.000 2.125 27 A HA 0.065 4.387 4.320 0.003 0.000 0.219 27 A C 2.014 179.448 177.584 -0.249 0.000 1.156 27 A CA 1.922 53.888 52.037 -0.120 0.000 0.671 27 A CB -1.115 17.781 19.000 -0.173 0.000 0.794 27 A HN 0.714 nan 8.150 nan 0.000 0.459 28 G N 0.405 109.093 108.800 -0.187 0.000 2.507 28 G HA2 -0.331 3.631 3.960 0.003 0.000 0.221 28 G HA3 -0.331 3.631 3.960 0.003 0.000 0.221 28 G C 1.252 175.954 174.900 -0.329 0.000 1.119 28 G CA 1.359 46.209 45.100 -0.418 0.000 0.751 28 G HN 0.639 nan 8.290 nan 0.000 0.574 29 N N -0.270 118.356 118.700 -0.123 0.000 2.409 29 N HA -0.033 4.709 4.740 0.003 0.000 0.179 29 N C 2.108 177.461 175.510 -0.262 0.000 1.032 29 N CA 0.895 53.864 53.050 -0.135 0.000 0.898 29 N CB -0.049 38.432 38.487 -0.009 0.000 0.971 29 N HN 0.278 nan 8.380 nan 0.000 0.441 30 V N 0.138 119.886 119.914 -0.277 0.000 2.913 30 V HA -0.079 4.043 4.120 0.003 0.000 0.260 30 V C 1.633 177.568 176.094 -0.265 0.000 1.098 30 V CA 1.796 63.941 62.300 -0.257 0.000 1.121 30 V CB -0.812 30.822 31.823 -0.315 0.000 0.714 30 V HN 0.356 nan 8.190 nan 0.000 0.487 31 S N 0.052 115.547 115.700 -0.342 0.000 2.607 31 S HA 0.058 4.530 4.470 0.003 0.000 0.224 31 S C 1.720 176.088 174.600 -0.387 0.000 0.969 31 S CA 0.815 58.843 58.200 -0.286 0.000 0.927 31 S CB -0.328 62.743 63.200 -0.214 0.000 0.772 31 S HN 0.702 nan 8.310 nan 0.000 0.533 32 R N 0.622 120.851 120.500 -0.451 0.000 2.572 32 R HA 0.588 4.930 4.340 0.003 0.000 0.370 32 R C -0.377 175.768 176.300 -0.257 0.000 1.005 32 R CA 0.548 56.383 56.100 -0.441 0.000 1.146 32 R CB 0.913 30.809 30.300 -0.672 0.000 1.390 32 R HN 0.319 nan 8.270 nan 0.000 0.553 33 A N 0.209 122.903 122.820 -0.210 0.000 1.943 33 A HA 0.284 4.606 4.320 0.003 0.000 0.293 33 A C -2.592 174.915 177.584 -0.128 0.000 1.143 33 A CA -0.883 51.074 52.037 -0.133 0.000 0.916 33 A CB 0.679 19.626 19.000 -0.088 0.000 1.297 33 A HN 0.084 nan 8.150 nan 0.000 0.372 34 P HA -0.289 nan 4.420 nan 0.000 0.217 34 P C 1.884 179.116 177.300 -0.115 0.000 1.162 34 P CA 2.908 65.933 63.100 -0.126 0.000 0.901 34 P CB 0.300 31.909 31.700 -0.152 0.000 0.793 35 A N -1.093 121.655 122.820 -0.119 0.000 2.131 35 A HA -0.175 4.147 4.320 0.003 0.000 0.220 35 A C 2.184 179.759 177.584 -0.015 0.000 1.158 35 A CA 1.148 53.148 52.037 -0.062 0.000 0.665 35 A CB -1.660 17.326 19.000 -0.023 0.000 0.795 35 A HN 0.153 nan 8.150 nan 0.000 0.460 36 L N -0.505 120.701 121.223 -0.028 0.000 2.187 36 L HA -0.219 4.123 4.340 0.003 0.000 0.213 36 L C 2.302 179.212 176.870 0.066 0.000 1.100 36 L CA 1.035 55.881 54.840 0.010 0.000 0.765 36 L CB -0.459 41.587 42.059 -0.021 0.000 0.904 36 L HN 0.472 nan 8.230 nan 0.000 0.437 37 I N -0.053 120.497 120.570 -0.034 0.000 2.074 37 I HA -0.348 3.824 4.170 0.003 0.000 0.238 37 I C 1.736 177.942 176.117 0.149 0.000 1.037 37 I CA 1.846 63.099 61.300 -0.078 0.000 1.301 37 I CB -0.959 36.963 38.000 -0.130 0.000 1.016 37 I HN 0.387 nan 8.210 nan 0.000 0.400 38 T N 0.526 115.127 114.554 0.079 0.000 2.914 38 T HA -0.077 4.275 4.350 0.003 0.000 0.215 38 T C 0.462 175.215 174.700 0.088 0.000 0.794 38 T CA 0.664 62.809 62.100 0.075 0.000 3.635 38 T CB -0.776 68.107 68.868 0.024 0.000 0.763 38 T HN 0.441 nan 8.240 nan 0.000 0.273 39 M N 0.536 120.241 119.600 0.175 0.000 4.369 39 M HA 0.226 4.708 4.480 0.003 0.000 0.576 39 M C -1.309 174.886 176.300 -0.175 0.000 1.928 39 M CA -0.326 54.970 55.300 -0.006 0.000 0.607 39 M CB 0.783 33.328 32.600 -0.092 0.000 1.601 39 M HN 0.309 nan 8.290 nan 0.000 0.627 40 F N 1.310 121.209 119.950 -0.085 0.000 2.500 40 F HA 0.324 4.853 4.527 0.004 0.000 0.349 40 F C 0.591 176.354 175.800 -0.062 0.000 1.127 40 F CA -1.202 56.744 58.000 -0.089 0.000 0.998 40 F CB 0.874 39.801 39.000 -0.121 0.000 1.237 40 F HN 0.053 nan 8.300 nan 0.000 0.439 41 D N 0.802 121.229 120.400 0.044 0.000 2.371 41 D HA -0.036 4.606 4.640 0.003 0.000 0.221 41 D C 0.424 176.765 176.300 0.069 0.000 0.986 41 D CA 0.502 54.527 54.000 0.043 0.000 0.899 41 D CB 0.047 40.847 40.800 -0.000 0.000 0.902 41 D HN 0.549 nan 8.370 nan 0.000 0.530 42 R N -1.420 119.139 120.500 0.099 0.000 2.799 42 R HA 0.630 4.972 4.340 0.003 0.000 0.270 42 R C -3.268 173.104 176.300 0.120 0.000 1.010 42 R CA -2.218 53.950 56.100 0.113 0.000 0.916 42 R CB 0.278 30.649 30.300 0.118 0.000 1.228 42 R HN -0.304 nan 8.270 nan 0.000 0.469 43 P HA 0.131 nan 4.420 nan 0.000 0.270 43 P C -1.069 176.395 177.300 0.273 0.000 1.242 43 P CA 0.172 63.292 63.100 0.034 0.000 0.768 43 P CB 0.981 32.717 31.700 0.059 0.000 0.820 44 T N 4.268 118.818 114.554 -0.007 0.000 2.829 44 T HA 0.539 4.891 4.350 0.003 0.000 0.280 44 T C -0.935 173.913 174.700 0.247 0.000 0.999 44 T CA -0.208 61.998 62.100 0.177 0.000 0.983 44 T CB 0.590 69.563 68.868 0.176 0.000 0.968 44 T HN 0.083 nan 8.240 nan 0.000 0.446 45 F N 1.727 121.856 119.950 0.298 0.000 2.538 45 F HA 0.762 5.291 4.527 0.003 0.000 0.325 45 F C -0.148 175.820 175.800 0.280 0.000 1.066 45 F CA -0.512 57.714 58.000 0.375 0.000 0.946 45 F CB 1.951 41.264 39.000 0.522 0.000 1.199 45 F HN 0.509 nan 8.300 nan 0.000 0.473 46 S N 2.973 118.318 115.700 -0.592 0.000 2.563 46 S HA 0.820 5.292 4.470 0.003 0.000 0.279 46 S C -1.883 172.430 174.600 -0.478 0.000 1.155 46 S CA -0.056 57.980 58.200 -0.273 0.000 0.928 46 S CB 0.912 64.120 63.200 0.013 0.000 1.107 46 S HN 1.393 nan 8.310 nan 0.000 0.462 47 A N 2.758 125.464 122.820 -0.189 0.000 2.491 47 A HA 0.892 5.214 4.320 0.003 0.000 0.293 47 A C 0.095 177.750 177.584 0.119 0.000 1.047 47 A CA 0.012 51.989 52.037 -0.101 0.000 0.735 47 A CB 0.919 19.839 19.000 -0.133 0.000 1.281 47 A HN 1.528 nan 8.150 nan 0.000 0.398 48 G N -0.029 108.851 108.800 0.132 0.000 2.933 48 G HA2 1.039 5.001 3.960 0.003 0.000 0.203 48 G HA3 1.039 5.001 3.960 0.003 0.000 0.203 48 G C -0.487 174.535 174.900 0.203 0.000 1.170 48 G CA 0.182 45.416 45.100 0.224 0.000 0.880 48 G HN 2.412 nan 8.290 nan 0.000 0.573 49 A N -1.759 121.215 122.820 0.257 0.000 2.586 49 A HA 0.594 4.916 4.320 0.003 0.000 0.296 49 A C -1.759 176.020 177.584 0.324 0.000 1.040 49 A CA -0.284 51.951 52.037 0.330 0.000 0.701 49 A CB 1.037 20.321 19.000 0.475 0.000 1.277 49 A HN 1.497 nan 8.150 nan 0.000 0.413 50 V N 1.882 121.937 119.914 0.234 0.000 2.417 50 V HA 0.463 4.585 4.120 0.003 0.000 0.291 50 V C -0.753 175.279 176.094 -0.103 0.000 1.024 50 V CA -0.443 61.901 62.300 0.074 0.000 0.861 50 V CB 1.435 33.292 31.823 0.055 0.000 0.985 50 V HN 0.915 nan 8.190 nan 0.000 0.436 51 Y N 6.277 126.307 120.300 -0.451 0.000 2.404 51 Y HA 0.628 5.180 4.550 0.003 0.000 0.344 51 Y C -0.255 175.429 175.900 -0.359 0.000 0.970 51 Y CA -0.960 56.633 58.100 -0.845 0.000 1.180 51 Y CB 0.703 38.530 38.460 -1.055 0.000 1.138 51 Y HN 0.538 nan 8.280 nan 0.000 0.510 52 I N 6.168 126.270 120.570 -0.780 0.000 2.359 52 I HA 0.246 4.418 4.170 0.003 0.000 0.294 52 I C -0.754 174.884 176.117 -0.798 0.000 0.987 52 I CA -0.577 60.365 61.300 -0.596 0.000 1.225 52 I CB 1.515 39.316 38.000 -0.331 0.000 1.366 52 I HN 0.527 nan 8.210 nan 0.000 0.466 53 D N 8.553 128.606 120.400 -0.578 0.000 2.363 53 D HA 0.387 5.029 4.640 0.003 0.000 0.258 53 D C -2.692 173.503 176.300 -0.174 0.000 1.259 53 D CA -1.864 51.895 54.000 -0.403 0.000 0.921 53 D CB 1.529 42.116 40.800 -0.355 0.000 1.201 53 D HN 0.076 nan 8.370 nan 0.000 0.524 54 P HA 0.359 nan 4.420 nan 0.000 0.277 54 P C -0.761 176.500 177.300 -0.065 0.000 1.271 54 P CA -0.364 62.664 63.100 -0.119 0.000 0.795 54 P CB 0.794 32.411 31.700 -0.139 0.000 1.101 55 D N -0.102 120.264 120.400 -0.056 0.000 2.586 55 D HA 0.239 4.881 4.640 0.003 0.000 0.254 55 D C -1.671 174.602 176.300 -0.046 0.000 1.248 55 D CA -0.142 53.842 54.000 -0.026 0.000 0.843 55 D CB 0.014 40.834 40.800 0.033 0.000 1.332 55 D HN -0.135 nan 8.370 nan 0.000 0.523 56 V N 3.271 123.139 119.914 -0.077 0.000 2.370 56 V HA 0.534 4.656 4.120 0.003 0.000 0.283 56 V C 0.221 176.267 176.094 -0.080 0.000 1.023 56 V CA -0.666 61.584 62.300 -0.083 0.000 0.857 56 V CB 1.479 33.235 31.823 -0.112 0.000 0.985 56 V HN 0.352 nan 8.190 nan 0.000 0.443 57 N N 4.451 123.130 118.700 -0.036 0.000 2.272 57 N HA 0.723 5.465 4.740 0.003 0.000 0.305 57 N C -1.172 174.362 175.510 0.040 0.000 1.103 57 N CA -0.819 52.226 53.050 -0.009 0.000 0.791 57 N CB 2.684 41.181 38.487 0.017 0.000 1.356 57 N HN 0.452 nan 8.380 nan 0.000 0.486 58 I N 0.416 121.040 120.570 0.090 0.000 3.023 58 I HA 0.519 4.691 4.170 0.003 0.000 0.312 58 I C 0.059 176.304 176.117 0.213 0.000 1.056 58 I CA -0.560 60.850 61.300 0.184 0.000 1.033 58 I CB 1.973 40.140 38.000 0.279 0.000 1.233 58 I HN 0.644 nan 8.210 nan 0.000 0.462 59 S N 0.943 116.796 115.700 0.255 0.000 2.661 59 S HA 0.939 5.411 4.470 0.003 0.000 0.268 59 S C -0.571 174.130 174.600 0.169 0.000 1.162 59 S CA -0.028 58.288 58.200 0.194 0.000 0.817 59 S CB 1.764 65.039 63.200 0.125 0.000 1.141 59 S HN 1.507 nan 8.310 nan 0.000 0.477 60 G N -0.283 108.571 108.800 0.089 0.000 2.280 60 G HA2 0.383 4.345 3.960 0.003 0.000 0.277 60 G HA3 0.383 4.345 3.960 0.003 0.000 0.277 60 G C -0.872 174.016 174.900 -0.021 0.000 1.288 60 G CA -0.043 45.066 45.100 0.016 0.000 1.075 60 G HN 1.487 nan 8.290 nan 0.000 0.480 61 T N -0.303 114.206 114.554 -0.075 0.000 2.982 61 T HA 0.653 5.005 4.350 0.003 0.000 0.321 61 T C -0.476 174.167 174.700 -0.094 0.000 1.229 61 T CA 0.399 62.457 62.100 -0.069 0.000 1.044 61 T CB 1.681 70.527 68.868 -0.036 0.000 1.184 61 T HN 1.230 nan 8.240 nan 0.000 0.477 62 S N 2.099 117.758 115.700 -0.068 0.000 2.554 62 S HA 0.422 4.894 4.470 0.003 0.000 0.278 62 S C -1.657 172.935 174.600 -0.012 0.000 1.242 62 S CA -1.805 56.391 58.200 -0.007 0.000 1.051 62 S CB 0.931 64.153 63.200 0.036 0.000 0.986 62 S HN 0.375 nan 8.310 nan 0.000 0.502 63 P HA -0.106 nan 4.420 nan 0.000 0.219 63 P C 0.455 177.740 177.300 -0.026 0.000 1.145 63 P CA 1.047 64.123 63.100 -0.040 0.000 0.813 63 P CB -0.033 31.622 31.700 -0.075 0.000 0.771 64 S N -1.986 113.708 115.700 -0.011 0.000 2.704 64 S HA 0.443 4.915 4.470 0.003 0.000 0.241 64 S C 1.580 176.175 174.600 -0.007 0.000 1.264 64 S CA -0.054 58.142 58.200 -0.006 0.000 1.236 64 S CB -1.100 62.104 63.200 0.006 0.000 0.928 64 S HN 0.312 nan 8.310 nan 0.000 0.492 65 G N 1.865 110.658 108.800 -0.012 0.000 2.485 65 G HA2 -0.393 3.569 3.960 0.003 0.000 0.255 65 G HA3 -0.393 3.569 3.960 0.003 0.000 0.255 65 G C 0.481 175.372 174.900 -0.015 0.000 0.992 65 G CA 0.794 45.887 45.100 -0.012 0.000 0.643 65 G HN 0.653 nan 8.290 nan 0.000 0.565 66 R N 0.575 121.063 120.500 -0.019 0.000 2.738 66 R HA 0.436 4.778 4.340 0.003 0.000 0.268 66 R C 0.808 177.080 176.300 -0.048 0.000 1.062 66 R CA 0.421 56.503 56.100 -0.031 0.000 1.158 66 R CB 0.488 30.765 30.300 -0.039 0.000 1.046 66 R HN 0.224 nan 8.270 nan 0.000 0.493 67 S N 1.570 117.246 115.700 -0.040 0.000 2.481 67 S HA 0.092 4.564 4.470 0.003 0.000 0.276 67 S C 0.939 175.497 174.600 -0.070 0.000 1.247 67 S CA -0.512 57.672 58.200 -0.026 0.000 1.053 67 S CB 0.227 63.436 63.200 0.015 0.000 0.925 67 S HN 0.501 nan 8.310 nan 0.000 0.491 68 L N 4.154 125.340 121.223 -0.061 0.000 2.607 68 L HA 0.218 4.560 4.340 0.003 0.000 0.228 68 L C 1.142 178.174 176.870 0.271 0.000 1.123 68 L CA -0.073 54.718 54.840 -0.082 0.000 0.890 68 L CB -0.149 41.817 42.059 -0.156 0.000 1.103 68 L HN 0.654 nan 8.230 nan 0.000 0.468 69 K N 1.764 122.299 120.400 0.224 0.000 2.416 69 K HA 0.315 4.637 4.320 0.003 0.000 0.283 69 K C -0.339 176.476 176.600 0.358 0.000 1.037 69 K CA 0.070 56.516 56.287 0.265 0.000 0.995 69 K CB 0.925 33.516 32.500 0.152 0.000 0.938 69 K HN 0.017 nan 8.250 nan 0.000 0.475 70 A N 4.600 127.609 122.820 0.316 0.000 2.409 70 A HA 0.222 4.544 4.320 0.003 0.000 0.300 70 A C -1.326 176.281 177.584 0.038 0.000 1.273 70 A CA -0.906 51.248 52.037 0.195 0.000 0.774 70 A CB 0.739 19.854 19.000 0.191 0.000 1.144 70 A HN 0.835 nan 8.150 nan 0.000 0.472 71 D N 1.906 122.318 120.400 0.021 0.000 2.348 71 D HA 0.081 4.723 4.640 0.003 0.000 0.253 71 D C 0.626 176.881 176.300 -0.075 0.000 1.161 71 D CA 0.930 54.922 54.000 -0.014 0.000 0.876 71 D CB 0.230 41.036 40.800 0.010 0.000 1.160 71 D HN 0.721 nan 8.370 nan 0.000 0.459 72 N N 3.117 121.771 118.700 -0.077 0.000 2.607 72 N HA -0.212 4.530 4.740 0.003 0.000 0.285 72 N C 0.610 176.015 175.510 -0.174 0.000 1.151 72 N CA -0.015 52.975 53.050 -0.099 0.000 0.749 72 N CB -0.429 38.023 38.487 -0.059 0.000 0.923 72 N HN 0.509 nan 8.380 nan 0.000 0.552 73 I N -1.184 119.226 120.570 -0.267 0.000 3.956 73 I HA 0.336 4.508 4.170 0.003 0.000 0.333 73 I C 0.593 176.531 176.117 -0.298 0.000 1.302 73 I CA -0.254 60.795 61.300 -0.418 0.000 1.122 73 I CB 0.488 37.994 38.000 -0.824 0.000 1.013 73 I HN 0.279 nan 8.210 nan 0.000 0.405 74 A N 2.988 125.689 122.820 -0.198 0.000 2.341 74 A HA 0.686 5.008 4.320 0.003 0.000 0.326 74 A C -2.576 174.940 177.584 -0.114 0.000 1.402 74 A CA -1.397 50.551 52.037 -0.148 0.000 0.957 74 A CB -0.256 18.665 19.000 -0.132 0.000 1.151 74 A HN 0.067 nan 8.150 nan 0.000 0.533 75 P HA 0.219 nan 4.420 nan 0.000 0.272 75 P C 0.614 177.872 177.300 -0.070 0.000 1.223 75 P CA 0.070 63.133 63.100 -0.063 0.000 0.784 75 P CB 0.751 32.424 31.700 -0.045 0.000 0.923 76 T N -0.814 113.715 114.554 -0.043 0.000 2.849 76 T HA 0.696 5.048 4.350 0.003 0.000 0.284 76 T C -0.161 174.512 174.700 -0.046 0.000 1.004 76 T CA -0.548 61.493 62.100 -0.098 0.000 1.021 76 T CB 0.780 69.649 68.868 0.003 0.000 1.013 76 T HN 0.489 nan 8.240 nan 0.000 0.527 77 A N 0.352 123.089 122.820 -0.138 0.000 2.593 77 A HA 0.665 4.987 4.320 0.003 0.000 0.290 77 A C -2.202 175.330 177.584 -0.086 0.000 1.126 77 A CA -1.242 50.785 52.037 -0.017 0.000 0.695 77 A CB 1.089 20.074 19.000 -0.026 0.000 1.290 77 A HN 0.882 nan 8.150 nan 0.000 0.414 78 W N 0.560 121.937 121.300 0.129 0.000 2.554 78 W HA 0.547 5.209 4.660 0.003 0.000 0.324 78 W C -0.940 175.640 176.519 0.102 0.000 1.018 78 W CA -0.301 57.141 57.345 0.162 0.000 1.243 78 W CB 2.372 31.931 29.460 0.164 0.000 1.345 78 W HN 0.448 nan 8.180 nan 0.000 0.441 79 V N 6.211 126.286 119.914 0.268 0.000 2.250 79 V HA 0.296 4.418 4.120 0.003 0.000 0.268 79 V C -1.726 174.496 176.094 0.214 0.000 1.043 79 V CA -1.847 60.565 62.300 0.185 0.000 0.814 79 V CB 0.101 31.980 31.823 0.094 0.000 1.072 79 V HN 0.261 nan 8.190 nan 0.000 0.451 80 P HA 0.370 nan 4.420 nan 0.000 0.276 80 P C -1.022 176.343 177.300 0.108 0.000 1.252 80 P CA -0.269 62.940 63.100 0.181 0.000 0.802 80 P CB 1.479 33.269 31.700 0.150 0.000 1.035 81 N N -0.097 118.640 118.700 0.062 0.000 2.484 81 N HA 0.657 5.399 4.740 0.003 0.000 0.269 81 N C -1.310 174.087 175.510 -0.188 0.000 1.237 81 N CA -0.876 52.141 53.050 -0.054 0.000 0.838 81 N CB 1.946 40.447 38.487 0.023 0.000 1.593 81 N HN 0.401 nan 8.380 nan 0.000 0.485 82 M N 0.933 120.284 119.600 -0.415 0.000 2.322 82 M HA 0.425 4.907 4.480 0.003 0.000 0.286 82 M C -2.107 173.830 176.300 -0.606 0.000 1.111 82 M CA -0.298 54.766 55.300 -0.395 0.000 0.941 82 M CB 1.618 34.159 32.600 -0.098 0.000 1.671 82 M HN 0.928 nan 8.290 nan 0.000 0.470 83 H N 2.907 121.879 119.070 -0.162 0.000 2.806 83 H HA 0.665 5.223 4.556 0.003 0.000 0.367 83 H C -1.982 173.351 175.328 0.008 0.000 1.136 83 H CA -0.462 55.540 56.048 -0.077 0.000 1.178 83 H CB 2.302 32.006 29.762 -0.096 0.000 1.718 83 H HN 0.574 nan 8.280 nan 0.000 0.540 84 F N 2.809 122.781 119.950 0.036 0.000 2.585 84 F HA 0.578 5.108 4.527 0.004 0.000 0.319 84 F C -1.782 173.855 175.800 -0.271 0.000 1.165 84 F CA -0.625 57.373 58.000 -0.004 0.000 0.949 84 F CB 1.181 40.228 39.000 0.079 0.000 1.218 84 F HN 0.332 nan 8.300 nan 0.000 0.453 85 V N 4.205 123.464 119.914 -1.092 0.000 2.823 85 V HA 1.006 5.128 4.120 0.003 0.000 0.312 85 V C -0.672 174.695 176.094 -1.213 0.000 1.072 85 V CA -0.630 61.021 62.300 -1.082 0.000 0.937 85 V CB 1.349 32.561 31.823 -1.018 0.000 1.013 85 V HN 1.100 nan 8.190 nan 0.000 0.430 86 A N 4.602 126.870 122.820 -0.920 0.000 2.594 86 A HA 0.918 5.240 4.320 0.003 0.000 0.296 86 A C -3.314 174.149 177.584 -0.202 0.000 1.061 86 A CA -1.249 50.474 52.037 -0.524 0.000 0.689 86 A CB 2.038 20.755 19.000 -0.473 0.000 1.280 86 A HN 0.597 nan 8.150 nan 0.000 0.406 87 P HA 0.679 nan 4.420 nan 0.000 0.277 87 P C 0.165 177.586 177.300 0.201 0.000 1.271 87 P CA -0.295 62.868 63.100 0.105 0.000 0.795 87 P CB 0.728 32.487 31.700 0.098 0.000 1.101 88 I N -2.116 118.591 120.570 0.229 0.000 5.010 88 I HA 0.186 4.358 4.170 0.003 0.000 0.329 88 I C 0.513 176.741 176.117 0.185 0.000 1.229 88 I CA 0.180 61.619 61.300 0.233 0.000 1.399 88 I CB 0.483 38.650 38.000 0.279 0.000 1.459 88 I HN 0.436 nan 8.210 nan 0.000 0.500 89 N N -0.216 118.613 118.700 0.215 0.000 3.116 89 N HA 0.058 4.800 4.740 0.003 0.000 0.244 89 N C -1.093 174.532 175.510 0.191 0.000 1.485 89 N CA -0.330 52.833 53.050 0.189 0.000 0.884 89 N CB 1.465 40.077 38.487 0.208 0.000 1.415 89 N HN -0.274 nan 8.380 nan 0.000 0.524 90 D N -0.143 120.351 120.400 0.157 0.000 2.350 90 D HA -0.009 4.633 4.640 0.003 0.000 0.216 90 D C 0.591 176.968 176.300 0.128 0.000 0.968 90 D CA 1.306 55.381 54.000 0.125 0.000 0.894 90 D CB 0.260 41.117 40.800 0.094 0.000 0.909 90 D HN 0.371 nan 8.370 nan 0.000 0.520 91 Q N -1.207 118.712 119.800 0.197 0.000 2.164 91 Q HA 0.192 4.534 4.340 0.003 0.000 0.226 91 Q C -0.488 175.518 176.000 0.011 0.000 0.813 91 Q CA 0.003 55.889 55.803 0.139 0.000 0.978 91 Q CB 1.345 30.232 28.738 0.248 0.000 1.149 91 Q HN 0.216 nan 8.270 nan 0.000 0.489 92 F N -0.293 119.782 119.950 0.208 0.000 2.578 92 F HA 0.672 5.201 4.527 0.003 0.000 0.311 92 F C 0.145 176.049 175.800 0.173 0.000 1.094 92 F CA -0.845 57.280 58.000 0.209 0.000 0.923 92 F CB 2.656 41.757 39.000 0.169 0.000 1.230 92 F HN -0.122 nan 8.300 nan 0.000 0.450 93 G N 2.562 111.575 108.800 0.356 0.000 2.682 93 G HA2 0.360 4.322 3.960 0.003 0.000 0.300 93 G HA3 0.360 4.322 3.960 0.003 0.000 0.300 93 G C -1.815 173.246 174.900 0.269 0.000 1.396 93 G CA -0.938 44.324 45.100 0.270 0.000 1.104 93 G HN 0.685 nan 8.290 nan 0.000 0.587 94 W N 1.958 123.312 121.300 0.090 0.000 2.365 94 W HA 0.898 5.560 4.660 0.004 0.000 0.410 94 W C 0.027 176.552 176.519 0.009 0.000 1.634 94 W CA -0.926 56.462 57.345 0.072 0.000 1.761 94 W CB 0.948 30.469 29.460 0.102 0.000 1.485 94 W HN 1.276 nan 8.180 nan 0.000 0.706 95 G N -0.713 108.063 108.800 -0.039 0.000 2.632 95 G HA2 0.666 4.628 3.960 0.003 0.000 0.292 95 G HA3 0.666 4.628 3.960 0.003 0.000 0.292 95 G C -2.326 172.598 174.900 0.041 0.000 1.465 95 G CA -0.237 44.645 45.100 -0.363 0.000 0.824 95 G HN 1.037 nan 8.290 nan 0.000 0.509 96 A N -0.253 122.571 122.820 0.007 0.000 2.594 96 A HA 1.027 5.349 4.320 0.003 0.000 0.295 96 A C -0.217 177.475 177.584 0.179 0.000 1.071 96 A CA 0.191 52.355 52.037 0.212 0.000 0.685 96 A CB 1.656 20.900 19.000 0.406 0.000 1.285 96 A HN 2.427 nan 8.150 nan 0.000 0.405 97 S N -0.259 115.548 115.700 0.179 0.000 2.611 97 S HA 0.755 5.227 4.470 0.003 0.000 0.268 97 S C -1.360 173.298 174.600 0.096 0.000 1.156 97 S CA -0.639 57.646 58.200 0.141 0.000 0.817 97 S CB 0.765 64.139 63.200 0.291 0.000 1.122 97 S HN 0.905 nan 8.310 nan 0.000 0.466 98 I N 2.130 122.704 120.570 0.008 0.000 2.448 98 I HA 0.512 4.684 4.170 0.003 0.000 0.281 98 I C -0.269 175.847 176.117 -0.001 0.000 1.027 98 I CA -0.299 61.023 61.300 0.036 0.000 1.111 98 I CB 1.823 39.854 38.000 0.051 0.000 1.236 98 I HN 0.970 nan 8.210 nan 0.000 0.452 99 T N 0.906 115.486 114.554 0.044 0.000 2.887 99 T HA 0.534 4.886 4.350 0.003 0.000 0.292 99 T C -0.479 174.244 174.700 0.038 0.000 1.087 99 T CA -0.942 61.194 62.100 0.059 0.000 1.009 99 T CB 2.075 71.006 68.868 0.105 0.000 1.203 99 T HN 0.319 nan 8.240 nan 0.000 0.518 100 S N 0.255 115.975 115.700 0.033 0.000 2.667 100 S HA 0.328 4.800 4.470 0.003 0.000 0.304 100 S C 0.427 174.998 174.600 -0.049 0.000 1.135 100 S CA -0.821 57.383 58.200 0.007 0.000 1.125 100 S CB -0.066 63.156 63.200 0.036 0.000 0.996 100 S HN 0.663 nan 8.310 nan 0.000 0.474 101 N N 2.967 121.582 118.700 -0.143 0.000 2.376 101 N HA 0.082 4.824 4.740 0.003 0.000 0.177 101 N C -0.676 174.535 175.510 -0.497 0.000 1.024 101 N CA 0.907 53.730 53.050 -0.378 0.000 0.893 101 N CB 0.231 38.372 38.487 -0.577 0.000 0.980 101 N HN 0.634 nan 8.380 nan 0.000 0.439 102 Y N -0.977 119.323 120.300 0.001 0.000 2.545 102 Y HA 0.600 5.152 4.550 0.003 0.000 0.348 102 Y C 0.577 176.527 175.900 0.084 0.000 1.002 102 Y CA -0.959 57.184 58.100 0.072 0.000 1.039 102 Y CB 2.582 41.104 38.460 0.103 0.000 1.271 102 Y HN -0.127 nan 8.280 nan 0.000 0.467 103 G N 1.073 110.074 108.800 0.335 0.000 2.368 103 G HA2 0.517 4.479 3.960 0.003 0.000 0.293 103 G HA3 0.517 4.479 3.960 0.003 0.000 0.293 103 G C -2.628 172.369 174.900 0.161 0.000 1.467 103 G CA -0.755 44.444 45.100 0.165 0.000 0.804 103 G HN 0.840 nan 8.290 nan 0.000 0.535 104 L N -0.794 120.459 121.223 0.050 0.000 2.830 104 L HA 0.820 5.162 4.340 0.003 0.000 0.259 104 L C -1.197 175.658 176.870 -0.025 0.000 0.926 104 L CA 0.237 55.095 54.840 0.031 0.000 0.993 104 L CB 1.540 43.626 42.059 0.044 0.000 1.589 104 L HN 2.090 nan 8.230 nan 0.000 0.460 105 A N 3.052 125.854 122.820 -0.030 0.000 2.679 105 A HA 0.770 5.092 4.320 0.003 0.000 0.288 105 A C -0.605 176.937 177.584 -0.069 0.000 1.160 105 A CA -0.193 51.816 52.037 -0.047 0.000 0.763 105 A CB 1.122 20.099 19.000 -0.039 0.000 1.270 105 A HN 0.662 nan 8.150 nan 0.000 0.417 106 T N 1.640 116.152 114.554 -0.070 0.000 2.940 106 T HA 0.768 5.120 4.350 0.003 0.000 0.288 106 T C -0.763 173.865 174.700 -0.119 0.000 1.033 106 T CA -0.340 61.685 62.100 -0.124 0.000 1.033 106 T CB 1.377 70.209 68.868 -0.059 0.000 1.079 106 T HN 0.842 nan 8.240 nan 0.000 0.496 107 E N 1.824 121.860 120.200 -0.273 0.000 2.647 107 E HA 0.302 4.654 4.350 0.003 0.000 0.320 107 E C -1.857 174.550 176.600 -0.321 0.000 0.951 107 E CA -0.613 55.700 56.400 -0.145 0.000 0.809 107 E CB 0.396 30.056 29.700 -0.066 0.000 1.295 107 E HN 0.335 nan 8.360 nan 0.000 0.407 108 F N 1.399 121.281 119.950 -0.113 0.000 2.544 108 F HA 0.478 5.007 4.527 0.003 0.000 0.378 108 F C 1.045 176.804 175.800 -0.068 0.000 1.112 108 F CA -0.919 56.974 58.000 -0.178 0.000 1.115 108 F CB 0.600 39.358 39.000 -0.404 0.000 1.436 108 F HN 0.400 nan 8.300 nan 0.000 0.496 109 N N 0.241 119.047 118.700 0.176 0.000 2.476 109 N HA 0.127 4.869 4.740 0.003 0.000 0.275 109 N C -0.358 175.130 175.510 -0.036 0.000 1.190 109 N CA -0.406 52.677 53.050 0.054 0.000 0.977 109 N CB 0.858 39.367 38.487 0.037 0.000 1.200 109 N HN 0.534 nan 8.380 nan 0.000 0.515 110 D N -1.004 119.182 120.400 -0.357 0.000 2.371 110 D HA -0.107 4.535 4.640 0.003 0.000 0.221 110 D C 1.070 177.137 176.300 -0.389 0.000 0.986 110 D CA 0.850 54.272 54.000 -0.964 0.000 0.899 110 D CB -0.509 39.321 40.800 -1.617 0.000 0.902 110 D HN 0.587 nan 8.370 nan 0.000 0.530 111 T N -4.113 110.361 114.554 -0.133 0.000 3.085 111 T HA 0.092 4.444 4.350 0.003 0.000 0.264 111 T C 0.379 175.130 174.700 0.084 0.000 1.019 111 T CA -0.834 61.251 62.100 -0.026 0.000 0.910 111 T CB -0.685 68.164 68.868 -0.031 0.000 1.059 111 T HN 0.079 nan 8.240 nan 0.000 0.542 112 Y N 2.192 122.489 120.300 -0.006 0.000 2.607 112 Y HA 0.425 4.977 4.550 0.003 0.000 0.348 112 Y C 1.606 177.500 175.900 -0.011 0.000 1.261 112 Y CA -0.216 57.893 58.100 0.014 0.000 1.480 112 Y CB 0.518 38.992 38.460 0.023 0.000 1.358 112 Y HN 0.130 nan 8.280 nan 0.000 0.630 113 A N 3.026 125.503 122.820 -0.571 0.000 1.935 113 A HA 0.087 4.409 4.320 0.003 0.000 0.214 113 A C 1.875 179.135 177.584 -0.540 0.000 1.178 113 A CA 1.028 52.806 52.037 -0.432 0.000 0.640 113 A CB -1.057 17.716 19.000 -0.379 0.000 0.825 113 A HN 0.994 nan 8.150 nan 0.000 0.447 114 G N -0.639 107.499 108.800 -1.103 0.000 3.327 114 G HA2 0.332 4.294 3.960 0.003 0.000 0.240 114 G HA3 0.332 4.294 3.960 0.003 0.000 0.240 114 G C 1.102 175.946 174.900 -0.093 0.000 1.222 114 G CA 0.676 45.281 45.100 -0.824 0.000 0.871 114 G HN 0.577 nan 8.290 nan 0.000 0.525 115 G N 1.166 110.021 108.800 0.092 0.000 2.517 115 G HA2 -0.263 3.699 3.960 0.003 0.000 0.222 115 G HA3 -0.263 3.699 3.960 0.003 0.000 0.222 115 G C 1.962 176.951 174.900 0.148 0.000 1.109 115 G CA 1.385 46.611 45.100 0.210 0.000 0.746 115 G HN 0.447 nan 8.290 nan 0.000 0.576 116 S N 0.128 115.918 115.700 0.150 0.000 2.359 116 S HA -0.163 4.309 4.470 0.003 0.000 0.224 116 S C 2.406 177.081 174.600 0.124 0.000 1.035 116 S CA 1.772 60.073 58.200 0.168 0.000 1.018 116 S CB -0.414 62.944 63.200 0.262 0.000 0.876 116 S HN 0.629 nan 8.310 nan 0.000 0.448 117 V N -1.643 118.330 119.914 0.099 0.000 3.644 117 V HA 0.503 4.625 4.120 0.003 0.000 0.267 117 V C 0.834 176.836 176.094 -0.152 0.000 1.277 117 V CA 0.341 62.655 62.300 0.023 0.000 1.096 117 V CB -0.203 31.670 31.823 0.083 0.000 0.828 117 V HN 0.343 nan 8.190 nan 0.000 0.446 118 G N -0.340 108.296 108.800 -0.273 0.000 2.814 118 G HA2 0.621 4.583 3.960 0.003 0.000 0.300 118 G HA3 0.621 4.583 3.960 0.003 0.000 0.300 118 G C 0.092 174.809 174.900 -0.305 0.000 1.406 118 G CA 0.360 45.028 45.100 -0.720 0.000 1.041 118 G HN 0.484 nan 8.290 nan 0.000 0.532 119 G N 0.466 109.281 108.800 0.025 0.000 2.560 119 G HA2 0.526 4.488 3.960 0.003 0.000 0.212 119 G HA3 0.526 4.488 3.960 0.003 0.000 0.212 119 G C -0.218 174.871 174.900 0.316 0.000 2.038 119 G CA 0.067 45.309 45.100 0.236 0.000 0.728 119 G HN 0.637 nan 8.290 nan 0.000 0.784 120 T N 1.089 115.754 114.554 0.184 0.000 3.348 120 T HA 0.510 4.862 4.350 0.003 0.000 0.328 120 T C -1.249 173.468 174.700 0.028 0.000 0.913 120 T CA -0.329 61.849 62.100 0.130 0.000 1.043 120 T CB 1.199 70.152 68.868 0.142 0.000 1.021 120 T HN 0.340 nan 8.240 nan 0.000 0.461 121 T N 3.473 118.039 114.554 0.020 0.000 2.779 121 T HA 0.616 4.968 4.350 0.003 0.000 0.280 121 T C -0.767 173.893 174.700 -0.066 0.000 0.987 121 T CA -0.898 61.176 62.100 -0.042 0.000 0.966 121 T CB 1.450 70.307 68.868 -0.019 0.000 0.933 121 T HN 0.406 nan 8.240 nan 0.000 0.442 122 D N 1.830 122.165 120.400 -0.109 0.000 2.547 122 D HA 0.625 5.267 4.640 0.003 0.000 0.231 122 D C -1.251 174.963 176.300 -0.143 0.000 1.099 122 D CA -0.602 53.335 54.000 -0.104 0.000 0.901 122 D CB 3.054 43.804 40.800 -0.082 0.000 1.478 122 D HN 0.332 nan 8.370 nan 0.000 0.471 123 L N 0.824 121.978 121.223 -0.115 0.000 2.639 123 L HA 0.256 4.597 4.340 0.003 0.000 0.264 123 L C -1.533 175.295 176.870 -0.070 0.000 0.948 123 L CA -0.161 54.604 54.840 -0.126 0.000 0.912 123 L CB 1.860 43.813 42.059 -0.177 0.000 1.294 123 L HN 0.259 nan 8.230 nan 0.000 0.412 124 E N 3.265 123.416 120.200 -0.082 0.000 2.129 124 E HA 0.543 4.895 4.350 0.003 0.000 0.268 124 E C -1.063 175.484 176.600 -0.088 0.000 0.900 124 E CA -0.496 55.870 56.400 -0.056 0.000 0.755 124 E CB 1.865 31.535 29.700 -0.051 0.000 1.117 124 E HN 0.567 nan 8.360 nan 0.000 0.410 125 T N 3.409 117.942 114.554 -0.034 0.000 2.841 125 T HA 0.483 4.835 4.350 0.003 0.000 0.283 125 T C -0.681 174.009 174.700 -0.017 0.000 1.000 125 T CA -0.503 61.572 62.100 -0.043 0.000 0.977 125 T CB 0.986 69.883 68.868 0.047 0.000 0.979 125 T HN 0.342 nan 8.240 nan 0.000 0.446 126 M N 3.909 123.486 119.600 -0.038 0.000 2.213 126 M HA 0.474 4.956 4.480 0.003 0.000 0.286 126 M C -1.452 174.861 176.300 0.022 0.000 1.008 126 M CA -0.695 54.612 55.300 0.011 0.000 0.937 126 M CB 1.346 33.974 32.600 0.048 0.000 1.600 126 M HN 0.527 nan 8.290 nan 0.000 0.450 127 N N 4.192 122.914 118.700 0.037 0.000 2.425 127 N HA 0.514 5.256 4.740 0.003 0.000 0.268 127 N C -1.723 173.847 175.510 0.100 0.000 0.991 127 N CA -0.382 52.697 53.050 0.049 0.000 0.931 127 N CB 1.210 39.689 38.487 -0.013 0.000 1.130 127 N HN 0.669 nan 8.380 nan 0.000 0.493 128 L N 2.915 124.236 121.223 0.162 0.000 2.262 128 L HA 0.416 4.758 4.340 0.003 0.000 0.288 128 L C -0.264 176.709 176.870 0.171 0.000 1.035 128 L CA -0.631 54.329 54.840 0.201 0.000 0.820 128 L CB 0.985 43.226 42.059 0.303 0.000 1.204 128 L HN 0.588 nan 8.230 nan 0.000 0.424 129 N N 3.178 121.971 118.700 0.155 0.000 2.417 129 N HA 0.557 5.299 4.740 0.003 0.000 0.300 129 N C -1.191 174.452 175.510 0.222 0.000 1.102 129 N CA -0.490 52.650 53.050 0.150 0.000 0.886 129 N CB 1.710 40.248 38.487 0.085 0.000 1.203 129 N HN 0.431 nan 8.380 nan 0.000 0.496 130 L N 2.240 123.621 121.223 0.263 0.000 2.489 130 L HA 0.405 4.747 4.340 0.003 0.000 0.257 130 L C -1.073 175.963 176.870 0.276 0.000 1.215 130 L CA -0.205 54.824 54.840 0.315 0.000 0.915 130 L CB 0.634 42.889 42.059 0.326 0.000 1.146 130 L HN 0.562 nan 8.230 nan 0.000 0.494 131 S N 1.055 116.883 115.700 0.213 0.000 2.554 131 S HA 0.764 5.236 4.470 0.003 0.000 0.278 131 S C 0.302 175.012 174.600 0.183 0.000 1.242 131 S CA -0.399 57.889 58.200 0.146 0.000 1.051 131 S CB 1.799 65.022 63.200 0.038 0.000 0.986 131 S HN 0.668 nan 8.310 nan 0.000 0.502 132 G N 0.331 109.226 108.800 0.157 0.000 2.481 132 G HA2 0.742 4.704 3.960 0.003 0.000 0.315 132 G HA3 0.742 4.704 3.960 0.003 0.000 0.315 132 G C -1.331 173.645 174.900 0.125 0.000 1.231 132 G CA -0.757 44.467 45.100 0.207 0.000 0.968 132 G HN 0.910 nan 8.290 nan 0.000 0.482 133 A N 0.363 123.279 122.820 0.159 0.000 2.475 133 A HA 0.785 5.107 4.320 0.003 0.000 0.301 133 A C -1.909 175.728 177.584 0.087 0.000 1.059 133 A CA -0.708 51.380 52.037 0.085 0.000 0.710 133 A CB 1.621 20.634 19.000 0.022 0.000 1.288 133 A HN 1.310 nan 8.150 nan 0.000 0.408 134 Y N 1.649 121.876 120.300 -0.122 0.000 2.322 134 Y HA 0.590 5.142 4.550 0.004 0.000 0.324 134 Y C -0.040 175.749 175.900 -0.186 0.000 1.027 134 Y CA -0.748 57.109 58.100 -0.406 0.000 1.179 134 Y CB 1.125 39.372 38.460 -0.355 0.000 1.136 134 Y HN 0.866 nan 8.280 nan 0.000 0.449 135 R N 6.196 126.425 120.500 -0.450 0.000 2.347 135 R HA 0.130 4.471 4.340 0.003 0.000 0.304 135 R C -0.151 175.734 176.300 -0.693 0.000 1.072 135 R CA -0.168 55.707 56.100 -0.375 0.000 0.980 135 R CB 0.592 30.799 30.300 -0.157 0.000 0.986 135 R HN 0.900 nan 8.270 nan 0.000 0.448 136 L N 3.811 124.761 121.223 -0.455 0.000 2.116 136 L HA 0.120 4.462 4.340 0.003 0.000 0.200 136 L C 0.508 177.330 176.870 -0.080 0.000 1.084 136 L CA 1.911 56.529 54.840 -0.370 0.000 0.766 136 L CB -0.997 40.976 42.059 -0.144 0.000 0.930 136 L HN 0.974 nan 8.230 nan 0.000 0.453 137 N N -3.202 115.544 118.700 0.076 0.000 3.566 137 N HA 0.070 4.812 4.740 0.003 0.000 0.354 137 N C 0.426 175.957 175.510 0.036 0.000 1.632 137 N CA -0.750 52.342 53.050 0.069 0.000 0.690 137 N CB 0.491 39.044 38.487 0.111 0.000 2.273 137 N HN -0.117 nan 8.380 nan 0.000 0.643 138 N N -0.496 118.203 118.700 -0.002 0.000 2.409 138 N HA 0.006 4.748 4.740 0.003 0.000 0.179 138 N C 1.345 176.794 175.510 -0.103 0.000 1.032 138 N CA 0.838 53.862 53.050 -0.044 0.000 0.898 138 N CB -0.035 38.421 38.487 -0.052 0.000 0.971 138 N HN 0.552 nan 8.380 nan 0.000 0.441 139 A N 0.070 122.781 122.820 -0.182 0.000 1.984 139 A HA 0.077 4.399 4.320 0.003 0.000 0.214 139 A C 0.081 177.530 177.584 -0.226 0.000 1.173 139 A CA 0.645 52.448 52.037 -0.390 0.000 0.673 139 A CB -0.010 18.587 19.000 -0.671 0.000 0.830 139 A HN 0.377 nan 8.150 nan 0.000 0.453 140 W N -2.674 118.645 121.300 0.033 0.000 3.042 140 W HA 0.742 5.404 4.660 0.004 0.000 0.342 140 W C -1.035 175.477 176.519 -0.011 0.000 1.240 140 W CA -1.511 55.865 57.345 0.051 0.000 1.166 140 W CB 0.019 29.573 29.460 0.156 0.000 1.469 140 W HN -0.001 nan 8.180 nan 0.000 0.579 141 S N 0.832 116.709 115.700 0.295 0.000 2.572 141 S HA 0.636 5.108 4.470 0.003 0.000 0.274 141 S C -1.624 173.060 174.600 0.140 0.000 1.150 141 S CA -0.709 57.547 58.200 0.094 0.000 0.944 141 S CB 1.915 65.134 63.200 0.031 0.000 1.071 141 S HN 0.593 nan 8.310 nan 0.000 0.479 142 F N 1.887 121.807 119.950 -0.049 0.000 2.432 142 F HA 0.863 5.392 4.527 0.003 0.000 0.329 142 F C 0.308 176.148 175.800 0.068 0.000 1.076 142 F CA 0.019 58.027 58.000 0.013 0.000 1.018 142 F CB 1.107 40.105 39.000 -0.003 0.000 1.201 142 F HN 0.835 nan 8.300 nan 0.000 0.489 143 G N 3.828 112.035 108.800 -0.989 0.000 2.694 143 G HA2 0.653 4.615 3.960 0.003 0.000 0.290 143 G HA3 0.653 4.615 3.960 0.003 0.000 0.290 143 G C -2.425 171.953 174.900 -0.871 0.000 1.386 143 G CA -0.899 43.774 45.100 -0.713 0.000 0.872 143 G HN 0.862 nan 8.290 nan 0.000 0.475 144 L N 0.058 121.108 121.223 -0.289 0.000 2.526 144 L HA 0.674 5.016 4.340 0.003 0.000 0.263 144 L C 0.034 176.961 176.870 0.096 0.000 0.943 144 L CA -0.685 54.134 54.840 -0.035 0.000 0.859 144 L CB 2.353 44.489 42.059 0.128 0.000 1.313 144 L HN 0.881 nan 8.230 nan 0.000 0.406 145 G N 1.773 110.659 108.800 0.143 0.000 2.481 145 G HA2 0.594 4.556 3.960 0.003 0.000 0.315 145 G HA3 0.594 4.556 3.960 0.003 0.000 0.315 145 G C -2.034 173.033 174.900 0.278 0.000 1.231 145 G CA -0.408 44.796 45.100 0.173 0.000 0.968 145 G HN 0.325 nan 8.290 nan 0.000 0.482 146 F N 1.062 121.101 119.950 0.148 0.000 2.458 146 F HA 0.597 5.126 4.527 0.003 0.000 0.330 146 F C -0.224 175.676 175.800 0.166 0.000 1.082 146 F CA -1.192 56.909 58.000 0.168 0.000 0.995 146 F CB 1.809 40.879 39.000 0.117 0.000 1.170 146 F HN 0.369 nan 8.300 nan 0.000 0.478 147 N N 3.744 121.932 118.700 -0.854 0.000 2.295 147 N HA 0.616 5.358 4.740 0.003 0.000 0.293 147 N C -1.726 173.512 175.510 -0.454 0.000 1.040 147 N CA -0.724 52.043 53.050 -0.472 0.000 0.840 147 N CB 2.052 40.406 38.487 -0.221 0.000 1.468 147 N HN 0.673 nan 8.380 nan 0.000 0.478 148 A N 2.005 124.859 122.820 0.057 0.000 2.304 148 A HA 0.536 4.858 4.320 0.003 0.000 0.314 148 A C -0.494 177.330 177.584 0.401 0.000 1.187 148 A CA -0.562 51.770 52.037 0.490 0.000 0.810 148 A CB 0.694 20.105 19.000 0.685 0.000 1.183 148 A HN 0.402 nan 8.150 nan 0.000 0.487 149 V N 3.845 123.884 119.914 0.209 0.000 2.284 149 V HA 0.175 4.297 4.120 0.003 0.000 0.274 149 V C -0.677 175.292 176.094 -0.209 0.000 1.023 149 V CA -0.512 61.797 62.300 0.016 0.000 0.808 149 V CB 0.292 32.074 31.823 -0.068 0.000 1.035 149 V HN 0.796 nan 8.190 nan 0.000 0.445 150 Y N 4.068 123.947 120.300 -0.702 0.000 2.359 150 Y HA 0.607 5.159 4.550 0.003 0.000 0.330 150 Y C 0.307 175.867 175.900 -0.566 0.000 1.143 150 Y CA -0.213 57.170 58.100 -1.196 0.000 1.318 150 Y CB 1.009 38.372 38.460 -1.828 0.000 1.234 150 Y HN 0.717 nan 8.280 nan 0.000 0.522 151 A N 7.118 129.295 122.820 -1.073 0.000 2.515 151 A HA 0.858 5.180 4.320 0.003 0.000 0.298 151 A C -1.293 175.934 177.584 -0.595 0.000 1.059 151 A CA -1.071 50.580 52.037 -0.643 0.000 0.698 151 A CB 1.507 20.314 19.000 -0.321 0.000 1.289 151 A HN 0.798 nan 8.150 nan 0.000 0.404 152 R N 0.399 120.684 120.500 -0.358 0.000 2.538 152 R HA 0.736 5.078 4.340 0.003 0.000 0.292 152 R C -0.830 175.352 176.300 -0.197 0.000 1.008 152 R CA -0.458 55.490 56.100 -0.254 0.000 0.896 152 R CB 2.402 32.552 30.300 -0.251 0.000 1.187 152 R HN 1.086 nan 8.270 nan 0.000 0.440 153 A N 2.287 124.939 122.820 -0.281 0.000 2.556 153 A HA 0.703 5.025 4.320 0.003 0.000 0.294 153 A C -1.398 175.966 177.584 -0.366 0.000 1.091 153 A CA -0.792 51.055 52.037 -0.317 0.000 0.704 153 A CB 2.167 20.945 19.000 -0.370 0.000 1.300 153 A HN 0.630 nan 8.150 nan 0.000 0.406 154 K N 2.138 122.350 120.400 -0.314 0.000 2.687 154 K HA 0.530 4.852 4.320 0.003 0.000 0.249 154 K C -1.939 174.461 176.600 -0.334 0.000 0.994 154 K CA -0.292 55.787 56.287 -0.346 0.000 0.913 154 K CB 0.882 33.242 32.500 -0.233 0.000 1.202 154 K HN 0.650 nan 8.250 nan 0.000 0.460 155 I N 3.619 123.927 120.570 -0.436 0.000 2.304 155 I HA 0.228 4.400 4.170 0.003 0.000 0.291 155 I C -0.401 175.486 176.117 -0.383 0.000 1.018 155 I CA -0.307 60.760 61.300 -0.389 0.000 1.260 155 I CB 1.404 39.088 38.000 -0.526 0.000 1.390 155 I HN 0.605 nan 8.210 nan 0.000 0.475 156 E N 6.595 126.645 120.200 -0.250 0.000 2.244 156 E HA 0.436 4.788 4.350 0.003 0.000 0.260 156 E C -1.115 175.296 176.600 -0.315 0.000 0.884 156 E CA -0.895 55.337 56.400 -0.280 0.000 0.777 156 E CB 1.760 31.333 29.700 -0.211 0.000 1.197 156 E HN 0.385 nan 8.360 nan 0.000 0.416 157 R N 2.464 122.749 120.500 -0.357 0.000 2.803 157 R HA 0.579 4.921 4.340 0.003 0.000 0.276 157 R C -0.775 175.250 176.300 -0.459 0.000 0.978 157 R CA -0.650 55.303 56.100 -0.245 0.000 0.939 157 R CB 0.870 31.176 30.300 0.010 0.000 1.179 157 R HN 0.348 nan 8.270 nan 0.000 0.472 158 F N -0.422 119.561 119.950 0.054 0.000 2.613 158 F HA 0.677 5.206 4.527 0.003 0.000 0.342 158 F C 0.683 176.509 175.800 0.044 0.000 1.066 158 F CA -1.201 56.823 58.000 0.040 0.000 1.002 158 F CB 1.007 40.032 39.000 0.042 0.000 1.319 158 F HN 0.496 nan 8.300 nan 0.000 0.495 159 A N 0.217 123.180 122.820 0.238 0.000 2.340 159 A HA 0.623 4.945 4.320 0.003 0.000 0.268 159 A C 0.457 178.132 177.584 0.152 0.000 1.100 159 A CA 0.390 52.515 52.037 0.145 0.000 0.803 159 A CB 0.024 19.079 19.000 0.090 0.000 1.043 159 A HN 0.930 nan 8.150 nan 0.000 0.488 160 G N 0.116 108.999 108.800 0.138 0.000 2.930 160 G HA2 0.359 4.321 3.960 0.003 0.000 0.209 160 G HA3 0.359 4.321 3.960 0.003 0.000 0.209 160 G C 0.174 175.127 174.900 0.088 0.000 2.018 160 G CA 0.666 45.828 45.100 0.102 0.000 0.751 160 G HN 0.654 nan 8.290 nan 0.000 0.770 161 D N -0.137 120.331 120.400 0.114 0.000 2.407 161 D HA 0.158 4.800 4.640 0.003 0.000 0.208 161 D C 2.157 178.508 176.300 0.085 0.000 1.083 161 D CA -0.329 53.722 54.000 0.085 0.000 0.844 161 D CB 0.037 40.881 40.800 0.074 0.000 0.967 161 D HN 0.210 nan 8.370 nan 0.000 0.506 162 L N 1.071 122.365 121.223 0.118 0.000 2.064 162 L HA -0.174 4.168 4.340 0.003 0.000 0.216 162 L C 2.191 179.092 176.870 0.051 0.000 1.077 162 L CA 2.073 56.953 54.840 0.066 0.000 0.766 162 L CB -0.648 41.467 42.059 0.094 0.000 0.890 162 L HN 0.313 nan 8.230 nan 0.000 0.435 163 G N -1.653 107.190 108.800 0.072 0.000 2.559 163 G HA2 -0.191 3.771 3.960 0.003 0.000 0.216 163 G HA3 -0.191 3.771 3.960 0.003 0.000 0.216 163 G C 1.329 176.263 174.900 0.057 0.000 1.126 163 G CA 0.212 45.360 45.100 0.080 0.000 0.778 163 G HN 0.517 nan 8.290 nan 0.000 0.543 164 Q N -1.002 118.824 119.800 0.043 0.000 2.350 164 Q HA 0.332 4.674 4.340 0.003 0.000 0.225 164 Q C 1.975 177.983 176.000 0.014 0.000 0.878 164 Q CA -0.151 55.670 55.803 0.029 0.000 0.935 164 Q CB 0.404 29.159 28.738 0.029 0.000 1.099 164 Q HN 0.390 nan 8.270 nan 0.000 0.527 165 L N -0.436 120.790 121.223 0.006 0.000 2.529 165 L HA 0.044 4.386 4.340 0.003 0.000 0.223 165 L C 1.856 178.717 176.870 -0.015 0.000 1.113 165 L CA 0.193 55.023 54.840 -0.017 0.000 0.861 165 L CB 0.275 42.304 42.059 -0.049 0.000 1.012 165 L HN 0.029 nan 8.230 nan 0.000 0.461 166 V N -0.310 119.606 119.914 0.003 0.000 2.500 166 V HA -0.049 4.073 4.120 0.003 0.000 0.243 166 V C 2.566 178.668 176.094 0.013 0.000 1.039 166 V CA 1.533 63.840 62.300 0.011 0.000 1.053 166 V CB 0.206 32.050 31.823 0.035 0.000 0.695 166 V HN 0.405 nan 8.190 nan 0.000 0.463 167 A N 0.308 123.139 122.820 0.018 0.000 1.855 167 A HA -0.070 4.252 4.320 0.003 0.000 0.215 167 A C 2.367 179.956 177.584 0.007 0.000 1.191 167 A CA 1.931 53.977 52.037 0.015 0.000 0.613 167 A CB -1.320 17.691 19.000 0.020 0.000 0.829 167 A HN 0.519 nan 8.150 nan 0.000 0.442 168 G N -1.243 107.559 108.800 0.004 0.000 2.422 168 G HA2 -0.244 3.718 3.960 0.003 0.000 0.218 168 G HA3 -0.244 3.718 3.960 0.003 0.000 0.218 168 G C 1.601 176.499 174.900 -0.004 0.000 1.146 168 G CA 1.320 46.419 45.100 -0.001 0.000 0.769 168 G HN 0.487 nan 8.290 nan 0.000 0.547 169 Q N 0.286 120.082 119.800 -0.006 0.000 2.084 169 Q HA -0.002 4.340 4.340 0.003 0.000 0.202 169 Q C 2.504 178.503 176.000 -0.002 0.000 0.978 169 Q CA 1.099 56.898 55.803 -0.007 0.000 0.844 169 Q CB -0.295 28.437 28.738 -0.010 0.000 0.898 169 Q HN 0.624 nan 8.270 nan 0.000 0.426 170 I N -0.810 119.762 120.570 0.002 0.000 2.133 170 I HA -0.270 3.902 4.170 0.003 0.000 0.238 170 I C 1.959 178.077 176.117 0.002 0.000 1.074 170 I CA 0.895 62.197 61.300 0.005 0.000 1.342 170 I CB -0.364 37.641 38.000 0.007 0.000 1.053 170 I HN 0.247 nan 8.210 nan 0.000 0.404 171 M N 0.210 119.811 119.600 0.001 0.000 2.144 171 M HA -0.246 4.236 4.480 0.003 0.000 0.260 171 M C 2.212 178.511 176.300 -0.001 0.000 1.067 171 M CA 1.684 56.985 55.300 0.000 0.000 1.095 171 M CB -1.283 31.317 32.600 0.001 0.000 1.365 171 M HN 0.352 nan 8.290 nan 0.000 0.406 172 Q N 0.015 119.813 119.800 -0.002 0.000 2.364 172 Q HA -0.075 4.266 4.340 0.003 0.000 0.209 172 Q C 1.139 177.137 176.000 -0.003 0.000 0.977 172 Q CA 0.961 56.761 55.803 -0.004 0.000 0.885 172 Q CB 0.034 28.769 28.738 -0.006 0.000 0.941 172 Q HN 0.589 nan 8.270 nan 0.000 0.464 173 S N -0.823 114.876 115.700 -0.002 0.000 2.718 173 S HA 0.254 4.726 4.470 0.003 0.000 0.292 173 S C -2.119 172.480 174.600 -0.002 0.000 1.125 173 S CA -1.383 56.816 58.200 -0.002 0.000 1.013 173 S CB 1.104 64.303 63.200 -0.000 0.000 1.192 173 S HN -0.248 nan 8.310 nan 0.000 0.535 174 P HA 0.111 nan 4.420 nan 0.000 0.219 174 P C 1.516 178.815 177.300 -0.002 0.000 1.150 174 P CA 1.672 64.770 63.100 -0.002 0.000 0.814 174 P CB -0.288 31.410 31.700 -0.003 0.000 0.787 175 A N 0.317 123.136 122.820 -0.001 0.000 1.873 175 A HA -0.162 4.160 4.320 0.003 0.000 0.218 175 A C 2.534 180.117 177.584 -0.001 0.000 1.193 175 A CA 2.249 54.285 52.037 -0.001 0.000 0.629 175 A CB -2.055 16.947 19.000 0.002 0.000 0.826 175 A HN 0.259 nan 8.150 nan 0.000 0.447 176 G N -1.252 107.548 108.800 -0.000 0.000 2.606 176 G HA2 -0.288 3.674 3.960 0.003 0.000 0.223 176 G HA3 -0.288 3.674 3.960 0.003 0.000 0.223 176 G C 1.110 176.009 174.900 -0.001 0.000 1.106 176 G CA 1.418 46.518 45.100 -0.000 0.000 0.745 176 G HN 0.513 nan 8.290 nan 0.000 0.597 177 Q N 0.641 120.440 119.800 -0.002 0.000 2.412 177 Q HA 0.377 4.719 4.340 0.003 0.000 0.298 177 Q C -0.305 175.694 176.000 -0.003 0.000 0.938 177 Q CA 0.113 55.914 55.803 -0.002 0.000 0.968 177 Q CB 0.131 28.867 28.738 -0.002 0.000 1.187 177 Q HN 0.244 nan 8.270 nan 0.000 0.421 178 T N -0.494 114.059 114.554 -0.003 0.000 2.932 178 T HA 0.163 4.515 4.350 0.003 0.000 0.318 178 T C 0.360 175.058 174.700 -0.003 0.000 1.265 178 T CA -0.605 61.492 62.100 -0.004 0.000 1.036 178 T CB 1.523 70.388 68.868 -0.005 0.000 1.209 178 T HN -0.029 nan 8.240 nan 0.000 0.484 179 Q N 1.019 120.817 119.800 -0.004 0.000 2.541 179 Q HA -0.033 4.309 4.340 0.003 0.000 0.215 179 Q C 1.122 177.120 176.000 -0.004 0.000 0.977 179 Q CA 1.229 57.031 55.803 -0.003 0.000 0.934 179 Q CB 0.137 28.873 28.738 -0.003 0.000 0.988 179 Q HN 0.675 nan 8.270 nan 0.000 0.521 180 Q N -2.113 117.684 119.800 -0.005 0.000 2.280 180 Q HA 0.189 4.531 4.340 0.003 0.000 0.228 180 Q C 1.577 177.575 176.000 -0.004 0.000 0.857 180 Q CA 0.515 56.314 55.803 -0.006 0.000 0.939 180 Q CB 0.680 29.413 28.738 -0.009 0.000 1.114 180 Q HN 0.254 nan 8.270 nan 0.000 0.514 181 G N 0.347 109.145 108.800 -0.003 0.000 2.887 181 G HA2 -0.078 3.884 3.960 0.003 0.000 0.211 181 G HA3 -0.078 3.884 3.960 0.003 0.000 0.211 181 G C 1.172 176.072 174.900 -0.001 0.000 1.152 181 G CA 0.066 45.166 45.100 -0.000 0.000 0.769 181 G HN 0.116 nan 8.290 nan 0.000 0.541 182 Q N -0.197 119.602 119.800 -0.002 0.000 2.324 182 Q HA 0.321 4.663 4.340 0.003 0.000 0.207 182 Q C 2.834 178.832 176.000 -0.003 0.000 0.928 182 Q CA 0.619 56.421 55.803 -0.001 0.000 0.890 182 Q CB 0.209 28.947 28.738 -0.000 0.000 1.001 182 Q HN 0.357 nan 8.270 nan 0.000 0.517 183 A N 1.011 123.828 122.820 -0.005 0.000 1.873 183 A HA -0.138 4.184 4.320 0.003 0.000 0.215 183 A C 1.983 179.557 177.584 -0.017 0.000 1.186 183 A CA 1.008 53.040 52.037 -0.008 0.000 0.616 183 A CB -0.557 18.438 19.000 -0.008 0.000 0.823 183 A HN 0.323 nan 8.150 nan 0.000 0.442 184 L N -0.901 120.312 121.223 -0.018 0.000 2.291 184 L HA 0.053 4.395 4.340 0.003 0.000 0.214 184 L C 2.429 179.282 176.870 -0.029 0.000 1.120 184 L CA 1.539 56.362 54.840 -0.030 0.000 0.799 184 L CB -0.183 41.873 42.059 -0.005 0.000 0.925 184 L HN 0.336 nan 8.230 nan 0.000 0.446 185 A N -1.323 121.490 122.820 -0.012 0.000 2.044 185 A HA 0.287 4.609 4.320 0.003 0.000 0.213 185 A C 2.289 179.875 177.584 0.003 0.000 1.169 185 A CA 0.780 52.815 52.037 -0.003 0.000 0.724 185 A CB -0.491 18.510 19.000 0.002 0.000 0.840 185 A HN 0.412 nan 8.150 nan 0.000 0.463 186 A N -0.728 122.092 122.820 0.001 0.000 2.021 186 A HA 0.057 4.379 4.320 0.003 0.000 0.216 186 A C 2.141 179.734 177.584 0.014 0.000 1.163 186 A CA 1.844 53.886 52.037 0.009 0.000 0.676 186 A CB -0.894 18.110 19.000 0.007 0.000 0.818 186 A HN 0.357 nan 8.150 nan 0.000 0.453 187 T N 0.468 115.020 114.554 -0.003 0.000 2.788 187 T HA -0.018 4.334 4.350 0.003 0.000 0.268 187 T C 2.168 176.893 174.700 0.041 0.000 1.044 187 T CA 1.477 63.574 62.100 -0.005 0.000 1.139 187 T CB -0.309 68.504 68.868 -0.091 0.000 0.867 187 T HN 0.551 nan 8.240 nan 0.000 0.454 188 A N 2.050 124.886 122.820 0.027 0.000 1.854 188 A HA -0.046 4.276 4.320 0.003 0.000 0.214 188 A C 2.209 179.840 177.584 0.079 0.000 1.192 188 A CA 1.156 53.240 52.037 0.078 0.000 0.611 188 A CB -0.750 18.277 19.000 0.046 0.000 0.832 188 A HN 0.483 nan 8.150 nan 0.000 0.442 189 N N 0.319 119.048 118.700 0.049 0.000 2.585 189 N HA -0.088 4.654 4.740 0.003 0.000 0.188 189 N C 1.052 176.590 175.510 0.047 0.000 1.102 189 N CA 0.839 53.914 53.050 0.042 0.000 0.920 189 N CB -0.147 38.356 38.487 0.027 0.000 0.963 189 N HN 0.390 nan 8.380 nan 0.000 0.447 190 G N 0.531 109.367 108.800 0.059 0.000 3.814 190 G HA2 0.328 4.290 3.960 0.003 0.000 0.293 190 G HA3 0.328 4.290 3.960 0.003 0.000 0.293 190 G C -0.086 174.860 174.900 0.077 0.000 1.243 190 G CA -0.319 44.817 45.100 0.059 0.000 1.053 190 G HN 0.162 nan 8.290 nan 0.000 0.562 191 I N 1.444 122.062 120.570 0.080 0.000 2.405 191 I HA 0.185 4.357 4.170 0.003 0.000 0.280 191 I C -0.712 175.440 176.117 0.059 0.000 1.027 191 I CA -0.999 60.349 61.300 0.080 0.000 1.161 191 I CB 1.311 39.368 38.000 0.096 0.000 1.300 191 I HN -0.061 nan 8.210 nan 0.000 0.463 192 D N 3.502 123.931 120.400 0.048 0.000 2.443 192 D HA -0.014 4.628 4.640 0.003 0.000 0.234 192 D C 1.246 177.572 176.300 0.043 0.000 1.172 192 D CA 0.318 54.339 54.000 0.036 0.000 0.878 192 D CB 0.964 41.780 40.800 0.026 0.000 1.204 192 D HN 0.389 nan 8.370 nan 0.000 0.453 193 S N 0.616 116.334 115.700 0.030 0.000 2.382 193 S HA -0.180 4.292 4.470 0.003 0.000 0.228 193 S C 0.952 175.577 174.600 0.041 0.000 1.027 193 S CA 0.985 59.207 58.200 0.037 0.000 0.991 193 S CB -0.303 62.906 63.200 0.015 0.000 0.823 193 S HN 0.557 nan 8.310 nan 0.000 0.469 194 N N 1.502 120.194 118.700 -0.014 0.000 3.052 194 N HA 0.077 4.819 4.740 0.003 0.000 0.302 194 N C -1.073 174.528 175.510 0.153 0.000 1.332 194 N CA -0.009 53.001 53.050 -0.066 0.000 1.129 194 N CB -0.359 37.992 38.487 -0.227 0.000 1.436 194 N HN -0.115 nan 8.380 nan 0.000 0.536 195 T N 0.484 115.175 114.554 0.228 0.000 3.029 195 T HA 0.146 4.498 4.350 0.003 0.000 0.346 195 T C 0.105 174.921 174.700 0.194 0.000 1.211 195 T CA -0.681 61.522 62.100 0.170 0.000 1.009 195 T CB 0.290 69.193 68.868 0.058 0.000 1.084 195 T HN 0.242 nan 8.240 nan 0.000 0.536 196 K N 2.390 122.919 120.400 0.215 0.000 2.362 196 K HA -0.085 4.237 4.320 0.003 0.000 0.261 196 K C 0.969 177.484 176.600 -0.141 0.000 1.195 196 K CA 0.386 56.602 56.287 -0.118 0.000 1.233 196 K CB 0.182 32.592 32.500 -0.151 0.000 0.795 196 K HN 0.516 nan 8.250 nan 0.000 0.498 197 T N 1.249 115.708 114.554 -0.159 0.000 3.067 197 T HA 0.098 4.450 4.350 0.003 0.000 0.261 197 T C 0.183 174.857 174.700 -0.042 0.000 1.110 197 T CA 0.612 62.662 62.100 -0.083 0.000 1.113 197 T CB 0.277 69.135 68.868 -0.017 0.000 0.917 197 T HN 0.705 nan 8.240 nan 0.000 0.499 198 A N 0.581 123.331 122.820 -0.118 0.000 2.581 198 A HA 0.601 4.923 4.320 0.003 0.000 0.294 198 A C -1.771 175.701 177.584 -0.186 0.000 1.035 198 A CA -0.858 51.141 52.037 -0.064 0.000 0.684 198 A CB 0.797 19.967 19.000 0.282 0.000 1.282 198 A HN 0.377 nan 8.150 nan 0.000 0.417 199 H N 0.701 119.542 119.070 -0.382 0.000 3.198 199 H HA 0.606 5.164 4.556 0.003 0.000 0.317 199 H C -1.985 173.184 175.328 -0.265 0.000 1.178 199 H CA -0.247 55.595 56.048 -0.343 0.000 1.609 199 H CB 0.366 29.924 29.762 -0.341 0.000 1.819 199 H HN 0.572 nan 8.280 nan 0.000 0.533 200 L N 4.338 125.208 121.223 -0.588 0.000 2.334 200 L HA 0.504 4.846 4.340 0.003 0.000 0.275 200 L C -0.134 176.333 176.870 -0.672 0.000 1.036 200 L CA -0.443 54.112 54.840 -0.476 0.000 0.807 200 L CB 1.540 43.290 42.059 -0.516 0.000 1.231 200 L HN 0.830 nan 8.230 nan 0.000 0.438 201 N N 1.209 119.606 118.700 -0.504 0.000 2.666 201 N HA 0.600 5.342 4.740 0.003 0.000 0.260 201 N C -1.316 173.993 175.510 -0.336 0.000 1.077 201 N CA -0.299 52.479 53.050 -0.454 0.000 1.026 201 N CB 2.081 40.313 38.487 -0.426 0.000 1.653 201 N HN 0.746 nan 8.380 nan 0.000 0.533 202 G N 1.362 109.921 108.800 -0.401 0.000 2.616 202 G HA2 0.313 4.275 3.960 0.003 0.000 0.294 202 G HA3 0.313 4.275 3.960 0.003 0.000 0.294 202 G C -2.193 172.604 174.900 -0.171 0.000 1.489 202 G CA -0.845 44.094 45.100 -0.268 0.000 0.836 202 G HN 0.669 nan 8.290 nan 0.000 0.527 203 N N 0.527 119.265 118.700 0.063 0.000 2.295 203 N HA 0.635 5.377 4.740 0.003 0.000 0.293 203 N C -1.134 174.443 175.510 0.111 0.000 1.040 203 N CA -0.683 52.398 53.050 0.052 0.000 0.840 203 N CB 2.887 41.326 38.487 -0.079 0.000 1.468 203 N HN 0.572 nan 8.380 nan 0.000 0.478 204 Q N 0.747 120.486 119.800 -0.102 0.000 2.511 204 Q HA 0.486 4.828 4.340 0.003 0.000 0.289 204 Q C -2.108 173.714 176.000 -0.296 0.000 1.021 204 Q CA -0.518 55.209 55.803 -0.127 0.000 0.785 204 Q CB 1.673 30.257 28.738 -0.256 0.000 1.472 204 Q HN 0.590 nan 8.270 nan 0.000 0.411 205 W N 0.297 121.528 121.300 -0.116 0.000 2.436 205 W HA 0.821 5.483 4.660 0.003 0.000 0.347 205 W C 0.476 176.677 176.519 -0.529 0.000 1.136 205 W CA 0.004 57.230 57.345 -0.199 0.000 1.286 205 W CB 1.953 31.342 29.460 -0.119 0.000 1.253 205 W HN 0.696 nan 8.180 nan 0.000 0.617 206 G N 0.650 109.183 108.800 -0.445 0.000 2.642 206 G HA2 0.775 4.737 3.960 0.003 0.000 0.293 206 G HA3 0.775 4.737 3.960 0.003 0.000 0.293 206 G C -2.240 172.215 174.900 -0.743 0.000 1.341 206 G CA -0.715 44.030 45.100 -0.593 0.000 0.916 206 G HN 0.180 nan 8.290 nan 0.000 0.474 207 F N -0.652 119.314 119.950 0.026 0.000 2.577 207 F HA 0.898 5.426 4.527 0.003 0.000 0.318 207 F C 0.634 176.401 175.800 -0.055 0.000 1.065 207 F CA -0.776 57.198 58.000 -0.044 0.000 0.929 207 F CB 2.654 41.693 39.000 0.065 0.000 1.237 207 F HN 0.864 nan 8.300 nan 0.000 0.468 208 G N 0.215 109.053 108.800 0.063 0.000 2.547 208 G HA2 0.486 4.448 3.960 0.003 0.000 0.291 208 G HA3 0.486 4.448 3.960 0.003 0.000 0.291 208 G C -2.056 172.882 174.900 0.062 0.000 1.471 208 G CA -0.929 44.221 45.100 0.083 0.000 0.798 208 G HN 0.687 nan 8.290 nan 0.000 0.504 209 W N -0.166 121.103 121.300 -0.053 0.000 3.583 209 W HA 0.823 5.485 4.660 0.003 0.000 0.376 209 W C -0.738 175.752 176.519 -0.047 0.000 1.282 209 W CA -0.718 56.620 57.345 -0.011 0.000 0.959 209 W CB 0.480 30.005 29.460 0.108 0.000 1.968 209 W HN 0.986 nan 8.180 nan 0.000 0.640 210 N N 0.394 119.054 118.700 -0.067 0.000 4.383 210 N HA 0.396 5.138 4.740 0.003 0.000 0.183 210 N C -2.028 173.470 175.510 -0.021 0.000 1.040 210 N CA -0.273 52.588 53.050 -0.315 0.000 1.126 210 N CB 0.788 39.087 38.487 -0.314 0.000 1.593 210 N HN 0.742 nan 8.380 nan 0.000 0.856 211 A N 0.905 123.729 122.820 0.006 0.000 2.330 211 A HA 1.005 5.327 4.320 0.003 0.000 0.329 211 A C 0.229 177.794 177.584 -0.031 0.000 1.135 211 A CA -0.181 51.884 52.037 0.046 0.000 0.817 211 A CB 1.477 20.683 19.000 0.343 0.000 1.269 211 A HN 0.964 nan 8.150 nan 0.000 0.469 212 G N -0.515 108.185 108.800 -0.167 0.000 2.574 212 G HA2 0.630 4.592 3.960 0.003 0.000 0.299 212 G HA3 0.630 4.592 3.960 0.003 0.000 0.299 212 G C -1.389 173.523 174.900 0.020 0.000 1.298 212 G CA -0.466 44.598 45.100 -0.060 0.000 0.952 212 G HN 0.666 nan 8.290 nan 0.000 0.477 213 I N 0.563 121.206 120.570 0.122 0.000 2.534 213 I HA 0.376 4.548 4.170 0.003 0.000 0.288 213 I C -1.536 174.720 176.117 0.232 0.000 1.077 213 I CA -0.780 60.639 61.300 0.199 0.000 1.051 213 I CB 2.407 40.541 38.000 0.223 0.000 1.234 213 I HN 0.336 nan 8.210 nan 0.000 0.425 214 L N 8.643 130.037 121.223 0.286 0.000 2.406 214 L HA 0.460 4.802 4.340 0.003 0.000 0.270 214 L C -1.787 175.368 176.870 0.474 0.000 0.982 214 L CA -0.345 54.676 54.840 0.302 0.000 0.843 214 L CB 1.347 43.510 42.059 0.174 0.000 1.225 214 L HN 0.476 nan 8.230 nan 0.000 0.412 215 Y N 4.844 125.363 120.300 0.364 0.000 2.328 215 Y HA 0.676 5.228 4.550 0.004 0.000 0.336 215 Y C -0.790 175.186 175.900 0.127 0.000 0.960 215 Y CA -0.383 57.888 58.100 0.286 0.000 1.134 215 Y CB 1.273 39.941 38.460 0.347 0.000 1.166 215 Y HN 0.734 nan 8.280 nan 0.000 0.464 216 E N 5.645 125.422 120.200 -0.705 0.000 2.256 216 E HA 0.302 4.654 4.350 0.003 0.000 0.267 216 E C -0.677 175.493 176.600 -0.717 0.000 0.892 216 E CA -0.823 55.215 56.400 -0.602 0.000 0.775 216 E CB 2.407 31.951 29.700 -0.261 0.000 1.207 216 E HN 0.821 nan 8.360 nan 0.000 0.420 217 L N 0.666 121.635 121.223 -0.422 0.000 2.131 217 L HA 0.046 4.388 4.340 0.003 0.000 0.206 217 L C 0.667 177.438 176.870 -0.164 0.000 1.087 217 L CA 1.195 55.892 54.840 -0.239 0.000 0.767 217 L CB -0.383 41.646 42.059 -0.050 0.000 0.917 217 L HN 0.759 nan 8.230 nan 0.000 0.441 218 D N -4.127 116.189 120.400 -0.141 0.000 2.918 218 D HA -0.028 4.614 4.640 0.003 0.000 0.342 218 D C -0.060 176.195 176.300 -0.076 0.000 1.403 218 D CA -0.558 53.383 54.000 -0.097 0.000 0.776 218 D CB 0.626 41.389 40.800 -0.061 0.000 1.365 218 D HN -0.404 nan 8.370 nan 0.000 0.468 219 K N -0.308 120.056 120.400 -0.060 0.000 2.293 219 K HA -0.056 4.266 4.320 0.003 0.000 0.204 219 K C 0.766 177.356 176.600 -0.016 0.000 1.045 219 K CA 1.266 57.521 56.287 -0.054 0.000 0.933 219 K CB -0.649 31.818 32.500 -0.056 0.000 0.736 219 K HN 0.367 nan 8.250 nan 0.000 0.463 220 N N 0.527 119.233 118.700 0.010 0.000 2.238 220 N HA 0.053 4.795 4.740 0.003 0.000 0.235 220 N C -0.771 174.781 175.510 0.069 0.000 1.209 220 N CA -0.082 53.017 53.050 0.081 0.000 0.879 220 N CB 0.664 39.185 38.487 0.056 0.000 1.136 220 N HN 0.055 nan 8.380 nan 0.000 0.517 221 N N 1.197 119.904 118.700 0.012 0.000 2.406 221 N HA 0.378 5.120 4.740 0.003 0.000 0.283 221 N C -0.832 174.596 175.510 -0.137 0.000 1.074 221 N CA -0.308 52.707 53.050 -0.058 0.000 0.916 221 N CB 2.597 41.067 38.487 -0.028 0.000 1.639 221 N HN 0.186 nan 8.380 nan 0.000 0.485 222 R N 0.061 120.384 120.500 -0.294 0.000 2.765 222 R HA 0.514 4.856 4.340 0.003 0.000 0.277 222 R C -1.948 174.053 176.300 -0.498 0.000 1.028 222 R CA -0.869 55.085 56.100 -0.243 0.000 0.860 222 R CB 1.045 31.283 30.300 -0.103 0.000 1.270 222 R HN 0.342 nan 8.270 nan 0.000 0.484 223 Y N -0.425 119.985 120.300 0.184 0.000 2.534 223 Y HA 0.814 5.366 4.550 0.003 0.000 0.345 223 Y C -0.393 175.639 175.900 0.219 0.000 1.031 223 Y CA -0.793 57.432 58.100 0.209 0.000 1.022 223 Y CB 2.772 41.392 38.460 0.268 0.000 1.292 223 Y HN 0.960 nan 8.280 nan 0.000 0.459 224 A N 1.954 124.960 122.820 0.309 0.000 2.350 224 A HA 0.914 5.236 4.320 0.003 0.000 0.318 224 A C -2.055 175.674 177.584 0.242 0.000 1.132 224 A CA -0.767 51.417 52.037 0.245 0.000 0.811 224 A CB 1.725 20.815 19.000 0.150 0.000 1.313 224 A HN 0.705 nan 8.150 nan 0.000 0.454 225 L N 1.159 122.516 121.223 0.224 0.000 2.541 225 L HA 0.651 4.993 4.340 0.003 0.000 0.266 225 L C -0.136 176.865 176.870 0.218 0.000 0.966 225 L CA 0.365 55.347 54.840 0.236 0.000 0.871 225 L CB 1.917 44.120 42.059 0.240 0.000 1.232 225 L HN 1.049 nan 8.230 nan 0.000 0.408 226 T N 1.212 115.891 114.554 0.207 0.000 2.916 226 T HA 0.684 5.036 4.350 0.003 0.000 0.292 226 T C -1.336 173.448 174.700 0.141 0.000 1.064 226 T CA -0.648 61.528 62.100 0.127 0.000 1.011 226 T CB 1.768 70.645 68.868 0.016 0.000 1.152 226 T HN 0.496 nan 8.240 nan 0.000 0.510 227 Y N 0.736 120.928 120.300 -0.181 0.000 2.354 227 Y HA 0.682 5.234 4.550 0.003 0.000 0.330 227 Y C -0.835 174.736 175.900 -0.548 0.000 1.011 227 Y CA -1.120 56.693 58.100 -0.479 0.000 1.099 227 Y CB 1.691 39.807 38.460 -0.574 0.000 1.179 227 Y HN 0.881 nan 8.280 nan 0.000 0.442 228 R N 4.138 123.888 120.500 -1.251 0.000 2.246 228 R HA 0.439 4.781 4.340 0.003 0.000 0.332 228 R C -0.678 174.779 176.300 -1.405 0.000 0.974 228 R CA -0.318 55.168 56.100 -1.024 0.000 0.837 228 R CB 0.509 30.440 30.300 -0.616 0.000 1.145 228 R HN 0.728 nan 8.270 nan 0.000 0.467 229 S N 2.188 117.097 115.700 -1.318 0.000 2.584 229 S HA 0.073 4.545 4.470 0.003 0.000 0.270 229 S C 0.106 174.416 174.600 -0.484 0.000 1.346 229 S CA -0.655 56.985 58.200 -0.933 0.000 1.018 229 S CB 0.714 63.450 63.200 -0.774 0.000 0.899 229 S HN 0.724 nan 8.310 nan 0.000 0.542 230 E N 0.460 120.493 120.200 -0.278 0.000 2.373 230 E HA 0.306 4.658 4.350 0.003 0.000 0.267 230 E C -1.262 175.270 176.600 -0.113 0.000 1.032 230 E CA -0.499 55.792 56.400 -0.182 0.000 0.889 230 E CB 0.672 30.312 29.700 -0.100 0.000 0.984 230 E HN 0.517 nan 8.360 nan 0.000 0.425 231 V N 5.987 125.829 119.914 -0.120 0.000 2.349 231 V HA 0.183 4.305 4.120 0.003 0.000 0.284 231 V C -0.247 175.783 176.094 -0.108 0.000 1.014 231 V CA -0.705 61.539 62.300 -0.093 0.000 0.826 231 V CB 1.398 33.160 31.823 -0.102 0.000 1.009 231 V HN 0.597 nan 8.190 nan 0.000 0.431 232 K N 5.939 126.295 120.400 -0.073 0.000 2.250 232 K HA 0.471 4.793 4.320 0.003 0.000 0.285 232 K C -0.551 175.964 176.600 -0.142 0.000 1.097 232 K CA -0.113 56.128 56.287 -0.076 0.000 0.913 232 K CB 0.944 33.432 32.500 -0.020 0.000 1.179 232 K HN 0.562 nan 8.250 nan 0.000 0.462 233 I N 3.680 124.117 120.570 -0.222 0.000 2.304 233 I HA 0.060 4.232 4.170 0.003 0.000 0.291 233 I C -0.050 175.833 176.117 -0.391 0.000 1.018 233 I CA -0.371 60.687 61.300 -0.404 0.000 1.260 233 I CB 0.916 38.515 38.000 -0.669 0.000 1.390 233 I HN 0.339 nan 8.210 nan 0.000 0.475 234 D N 8.183 128.416 120.400 -0.278 0.000 2.467 234 D HA 0.283 4.925 4.640 0.003 0.000 0.220 234 D C -0.123 176.119 176.300 -0.096 0.000 1.103 234 D CA -0.100 53.839 54.000 -0.100 0.000 0.886 234 D CB 0.852 41.660 40.800 0.012 0.000 1.025 234 D HN 0.150 nan 8.370 nan 0.000 0.514 235 F N 1.042 120.970 119.950 -0.038 0.000 2.352 235 F HA 0.277 4.806 4.527 0.003 0.000 0.304 235 F C 1.246 176.963 175.800 -0.139 0.000 1.215 235 F CA -0.652 57.295 58.000 -0.089 0.000 1.121 235 F CB 0.725 39.651 39.000 -0.124 0.000 1.329 235 F HN 0.028 nan 8.300 nan 0.000 0.528 236 K N 0.168 120.574 120.400 0.011 0.000 2.897 236 K HA 0.420 4.742 4.320 0.003 0.000 0.243 236 K C -0.626 175.847 176.600 -0.212 0.000 1.189 236 K CA -0.131 55.939 56.287 -0.361 0.000 1.032 236 K CB 0.374 32.639 32.500 -0.391 0.000 1.302 236 K HN 0.741 nan 8.250 nan 0.000 0.568 237 G N 1.310 109.997 108.800 -0.189 0.000 2.890 237 G HA2 0.380 4.342 3.960 0.003 0.000 0.189 237 G HA3 0.380 4.342 3.960 0.003 0.000 0.189 237 G C -0.946 173.895 174.900 -0.097 0.000 1.342 237 G CA -0.957 44.056 45.100 -0.145 0.000 1.026 237 G HN 0.540 nan 8.290 nan 0.000 0.579 238 N N -1.207 117.458 118.700 -0.057 0.000 2.284 238 N HA 0.414 5.156 4.740 0.003 0.000 0.300 238 N C -2.049 173.512 175.510 0.086 0.000 1.047 238 N CA -0.482 52.583 53.050 0.026 0.000 0.821 238 N CB 2.608 41.123 38.487 0.048 0.000 1.337 238 N HN 0.422 nan 8.380 nan 0.000 0.482 239 Y N 1.605 121.906 120.300 0.001 0.000 2.328 239 Y HA 0.468 5.019 4.550 0.003 0.000 0.333 239 Y C -0.406 175.519 175.900 0.042 0.000 0.958 239 Y CA -0.490 57.613 58.100 0.005 0.000 1.167 239 Y CB 1.073 39.532 38.460 -0.002 0.000 1.151 239 Y HN 0.459 nan 8.280 nan 0.000 0.470 240 S N 3.456 118.763 115.700 -0.655 0.000 2.766 240 S HA 0.849 5.321 4.470 0.003 0.000 0.307 240 S C -1.091 173.067 174.600 -0.736 0.000 1.121 240 S CA -0.166 57.727 58.200 -0.511 0.000 0.980 240 S CB 1.366 64.379 63.200 -0.311 0.000 1.159 240 S HN 0.884 nan 8.310 nan 0.000 0.546 241 S N 0.716 116.186 115.700 -0.383 0.000 2.484 241 S HA 0.178 4.650 4.470 0.003 0.000 0.330 241 S C -1.294 173.209 174.600 -0.163 0.000 0.882 241 S CA -0.597 57.441 58.200 -0.269 0.000 0.851 241 S CB 0.011 63.088 63.200 -0.205 0.000 1.146 241 S HN 0.698 nan 8.310 nan 0.000 0.466 242 D N 3.289 123.606 120.400 -0.139 0.000 2.349 242 D HA 0.119 4.761 4.640 0.003 0.000 0.224 242 D C 0.611 176.844 176.300 -0.112 0.000 1.029 242 D CA 0.221 54.163 54.000 -0.096 0.000 0.879 242 D CB 0.150 40.913 40.800 -0.061 0.000 0.906 242 D HN 0.505 nan 8.370 nan 0.000 0.528 243 L N 1.794 122.906 121.223 -0.185 0.000 2.410 243 L HA 0.036 4.378 4.340 0.003 0.000 0.273 243 L C 1.147 177.913 176.870 -0.173 0.000 1.144 243 L CA -0.246 54.386 54.840 -0.348 0.000 0.863 243 L CB 0.418 42.128 42.059 -0.582 0.000 1.140 243 L HN -0.041 nan 8.230 nan 0.000 0.463 244 N N 3.047 121.736 118.700 -0.019 0.000 2.237 244 N HA -0.153 4.589 4.740 0.003 0.000 0.245 244 N C 0.956 176.587 175.510 0.202 0.000 1.239 244 N CA 0.447 53.599 53.050 0.169 0.000 0.842 244 N CB 0.563 39.248 38.487 0.330 0.000 1.089 244 N HN 0.536 nan 8.380 nan 0.000 0.454 245 R N 2.361 122.950 120.500 0.149 0.000 2.339 245 R HA -0.033 4.309 4.340 0.003 0.000 0.199 245 R C 1.592 177.996 176.300 0.172 0.000 1.018 245 R CA 0.974 57.157 56.100 0.138 0.000 1.036 245 R CB -0.104 30.256 30.300 0.100 0.000 0.899 245 R HN 0.643 nan 8.270 nan 0.000 0.473 246 A N -0.101 122.846 122.820 0.213 0.000 1.970 246 A HA -0.053 4.269 4.320 0.003 0.000 0.216 246 A C 1.382 179.005 177.584 0.066 0.000 1.170 246 A CA 0.548 52.675 52.037 0.150 0.000 0.645 246 A CB -0.333 18.712 19.000 0.075 0.000 0.816 246 A HN 0.337 nan 8.150 nan 0.000 0.447 247 F N 1.298 121.158 119.950 -0.149 0.000 2.529 247 F HA -0.064 4.465 4.527 0.003 0.000 0.297 247 F C 0.971 176.543 175.800 -0.379 0.000 1.114 247 F CA 0.144 57.921 58.000 -0.372 0.000 1.467 247 F CB -0.991 37.884 39.000 -0.209 0.000 1.096 247 F HN 0.242 nan 8.300 nan 0.000 0.586 248 N N 1.139 119.887 118.700 0.080 0.000 2.508 248 N HA -0.004 4.738 4.740 0.003 0.000 0.264 248 N C 0.419 176.099 175.510 0.283 0.000 1.216 248 N CA 0.045 53.179 53.050 0.140 0.000 0.943 248 N CB 0.252 38.825 38.487 0.143 0.000 1.113 248 N HN 0.086 nan 8.380 nan 0.000 0.447 249 N N -0.023 118.814 118.700 0.230 0.000 2.967 249 N HA -0.229 4.513 4.740 0.003 0.000 0.218 249 N C 0.115 175.806 175.510 0.300 0.000 0.870 249 N CA 1.267 54.453 53.050 0.227 0.000 1.030 249 N CB -1.169 37.420 38.487 0.171 0.000 1.027 249 N HN 0.654 nan 8.380 nan 0.000 0.603 250 Y N 0.702 121.021 120.300 0.033 0.000 2.639 250 Y HA 0.037 4.589 4.550 0.003 0.000 0.297 250 Y C 2.183 178.094 175.900 0.020 0.000 1.151 250 Y CA 0.380 58.492 58.100 0.020 0.000 1.335 250 Y CB -0.086 38.384 38.460 0.017 0.000 0.994 250 Y HN 0.337 nan 8.280 nan 0.000 0.548 251 G N 0.353 109.268 108.800 0.193 0.000 2.234 251 G HA2 -0.327 3.635 3.960 0.003 0.000 0.260 251 G HA3 -0.327 3.635 3.960 0.003 0.000 0.260 251 G C 0.044 174.989 174.900 0.075 0.000 0.987 251 G CA -0.036 45.125 45.100 0.102 0.000 0.625 251 G HN 0.173 nan 8.290 nan 0.000 0.532 252 L N 1.635 122.913 121.223 0.091 0.000 2.720 252 L HA 0.217 4.559 4.340 0.003 0.000 0.289 252 L C -1.687 175.200 176.870 0.027 0.000 1.232 252 L CA -0.043 54.829 54.840 0.053 0.000 0.915 252 L CB -0.451 41.631 42.059 0.038 0.000 1.184 252 L HN -0.026 nan 8.230 nan 0.000 0.491 253 P HA 0.168 nan 4.420 nan 0.000 0.254 253 P C -0.356 176.933 177.300 -0.018 0.000 1.467 253 P CA 0.613 63.704 63.100 -0.014 0.000 1.281 253 P CB 0.029 31.719 31.700 -0.017 0.000 1.754 254 I N 3.370 123.931 120.570 -0.015 0.000 2.692 254 I HA 0.393 4.565 4.170 0.003 0.000 0.293 254 I C -2.531 173.584 176.117 -0.003 0.000 1.200 254 I CA -2.983 58.311 61.300 -0.009 0.000 1.036 254 I CB 2.808 40.816 38.000 0.014 0.000 1.258 254 I HN -0.017 nan 8.210 nan 0.000 0.421 255 P HA 0.108 nan 4.420 nan 0.000 0.264 255 P C -0.603 176.782 177.300 0.142 0.000 1.193 255 P CA 0.117 63.275 63.100 0.097 0.000 0.763 255 P CB 0.297 32.166 31.700 0.282 0.000 0.810 256 T N 2.117 116.733 114.554 0.103 0.000 2.902 256 T HA 0.135 4.487 4.350 0.003 0.000 0.317 256 T C 0.439 175.277 174.700 0.229 0.000 1.064 256 T CA 0.504 62.684 62.100 0.135 0.000 1.130 256 T CB 0.024 68.944 68.868 0.086 0.000 1.073 256 T HN 0.476 nan 8.240 nan 0.000 0.524 257 A N 2.480 125.386 122.820 0.143 0.000 2.258 257 A HA 0.535 4.857 4.320 0.003 0.000 0.316 257 A C 1.273 178.914 177.584 0.096 0.000 1.279 257 A CA -0.583 51.507 52.037 0.088 0.000 0.876 257 A CB 0.527 19.545 19.000 0.031 0.000 1.170 257 A HN 0.922 nan 8.150 nan 0.000 0.520 258 T N -0.661 113.931 114.554 0.064 0.000 3.060 258 T HA 0.383 4.735 4.350 0.003 0.000 0.249 258 T C 1.269 175.980 174.700 0.018 0.000 1.079 258 T CA 0.790 62.920 62.100 0.051 0.000 1.013 258 T CB 0.003 68.888 68.868 0.028 0.000 0.975 258 T HN 2.235 nan 8.240 nan 0.000 0.518 259 G N 1.100 109.899 108.800 -0.001 0.000 2.198 259 G HA2 0.138 4.100 3.960 0.003 0.000 0.257 259 G HA3 0.138 4.100 3.960 0.003 0.000 0.257 259 G C 1.057 175.944 174.900 -0.022 0.000 1.042 259 G CA 0.281 45.382 45.100 0.001 0.000 0.791 259 G HN 1.689 nan 8.290 nan 0.000 0.502 260 G N -1.842 106.924 108.800 -0.057 0.000 2.162 260 G HA2 0.151 4.113 3.960 0.003 0.000 0.260 260 G HA3 0.151 4.113 3.960 0.003 0.000 0.260 260 G C 0.738 175.597 174.900 -0.069 0.000 0.976 260 G CA 1.241 46.295 45.100 -0.076 0.000 0.655 260 G HN 2.360 nan 8.290 nan 0.000 0.533 261 A N 0.823 123.617 122.820 -0.045 0.000 2.310 261 A HA 0.664 4.986 4.320 0.003 0.000 0.300 261 A C 0.782 178.347 177.584 -0.032 0.000 1.269 261 A CA 0.698 52.721 52.037 -0.025 0.000 0.909 261 A CB 0.273 19.276 19.000 0.005 0.000 1.144 261 A HN 0.692 nan 8.150 nan 0.000 0.540 262 T N 3.234 117.763 114.554 -0.041 0.000 2.831 262 T HA 0.127 4.479 4.350 0.003 0.000 0.291 262 T C 0.469 175.183 174.700 0.022 0.000 0.981 262 T CA 0.771 62.851 62.100 -0.033 0.000 1.174 262 T CB 0.092 68.937 68.868 -0.038 0.000 0.929 262 T HN 0.829 nan 8.240 nan 0.000 0.532 263 Q N 2.059 121.899 119.800 0.066 0.000 2.448 263 Q HA 0.577 4.919 4.340 0.003 0.000 0.192 263 Q C -0.227 175.845 176.000 0.119 0.000 1.001 263 Q CA -0.794 55.082 55.803 0.121 0.000 1.018 263 Q CB 1.020 29.886 28.738 0.214 0.000 1.290 263 Q HN 0.556 nan 8.270 nan 0.000 0.517 264 S N -0.023 115.758 115.700 0.135 0.000 2.216 264 S HA 0.497 4.969 4.470 0.003 0.000 0.156 264 S C -0.567 174.112 174.600 0.130 0.000 1.665 264 S CA -0.315 57.942 58.200 0.095 0.000 1.262 264 S CB -0.014 63.233 63.200 0.077 0.000 1.207 264 S HN 0.715 nan 8.310 nan 0.000 0.427 265 G N 1.980 110.850 108.800 0.116 0.000 2.537 265 G HA2 0.536 4.498 3.960 0.003 0.000 0.273 265 G HA3 0.536 4.498 3.960 0.003 0.000 0.273 265 G C -1.414 173.537 174.900 0.086 0.000 1.189 265 G CA -0.282 44.912 45.100 0.156 0.000 0.881 265 G HN 0.566 nan 8.290 nan 0.000 0.535 266 Y N -0.592 119.716 120.300 0.013 0.000 2.331 266 Y HA 0.558 5.110 4.550 0.003 0.000 0.334 266 Y C 0.021 175.944 175.900 0.039 0.000 0.960 266 Y CA -0.753 57.371 58.100 0.041 0.000 1.130 266 Y CB 2.072 40.557 38.460 0.042 0.000 1.164 266 Y HN 0.482 nan 8.280 nan 0.000 0.458 267 L N 1.845 123.189 121.223 0.201 0.000 2.354 267 L HA 0.793 5.135 4.340 0.003 0.000 0.264 267 L C -0.490 176.540 176.870 0.267 0.000 1.008 267 L CA -0.373 54.569 54.840 0.171 0.000 0.819 267 L CB 2.542 44.633 42.059 0.054 0.000 1.339 267 L HN 0.585 nan 8.230 nan 0.000 0.420 268 T N 3.866 118.527 114.554 0.178 0.000 2.809 268 T HA 0.471 4.823 4.350 0.003 0.000 0.296 268 T C -1.136 173.636 174.700 0.120 0.000 1.015 268 T CA -0.371 61.804 62.100 0.124 0.000 0.954 268 T CB 0.336 69.242 68.868 0.063 0.000 0.950 268 T HN 0.453 nan 8.240 nan 0.000 0.450 269 L N 5.808 127.097 121.223 0.109 0.000 2.276 269 L HA 0.543 4.885 4.340 0.003 0.000 0.286 269 L C -0.103 176.772 176.870 0.009 0.000 1.061 269 L CA -0.018 54.892 54.840 0.116 0.000 0.807 269 L CB 0.766 42.932 42.059 0.178 0.000 1.177 269 L HN 0.621 nan 8.230 nan 0.000 0.429 270 N N 4.789 123.539 118.700 0.083 0.000 2.609 270 N HA 0.381 5.123 4.740 0.003 0.000 0.234 270 N C -1.206 174.244 175.510 -0.100 0.000 1.001 270 N CA -0.371 52.685 53.050 0.011 0.000 0.926 270 N CB 0.586 39.106 38.487 0.056 0.000 1.130 270 N HN 0.537 nan 8.380 nan 0.000 0.510 271 L N 4.160 125.234 121.223 -0.249 0.000 2.342 271 L HA 0.378 4.720 4.340 0.003 0.000 0.285 271 L C -1.935 174.652 176.870 -0.473 0.000 1.095 271 L CA -1.736 52.762 54.840 -0.570 0.000 0.843 271 L CB 0.260 42.038 42.059 -0.467 0.000 1.201 271 L HN 0.242 nan 8.230 nan 0.000 0.445 272 P HA -0.053 nan 4.420 nan 0.000 0.272 272 P C -0.274 176.795 177.300 -0.385 0.000 1.239 272 P CA 0.045 62.832 63.100 -0.522 0.000 0.807 272 P CB 0.606 31.761 31.700 -0.909 0.000 0.951 273 E N -0.247 119.741 120.200 -0.354 0.000 2.280 273 E HA 0.527 4.879 4.350 0.003 0.000 0.264 273 E C -0.458 175.917 176.600 -0.374 0.000 1.064 273 E CA -0.560 55.598 56.400 -0.402 0.000 0.900 273 E CB 0.715 30.244 29.700 -0.286 0.000 1.123 273 E HN 0.314 nan 8.360 nan 0.000 0.418 274 M N 2.466 121.788 119.600 -0.463 0.000 2.284 274 M HA 0.250 4.732 4.480 0.003 0.000 0.281 274 M C -2.138 174.046 176.300 -0.193 0.000 1.083 274 M CA -0.472 54.679 55.300 -0.250 0.000 0.965 274 M CB 1.210 33.658 32.600 -0.253 0.000 1.717 274 M HN 0.535 nan 8.290 nan 0.000 0.479 275 W N 2.815 124.121 121.300 0.011 0.000 2.639 275 W HA 0.639 5.300 4.660 0.003 0.000 0.347 275 W C -0.679 175.888 176.519 0.080 0.000 1.067 275 W CA -0.200 57.207 57.345 0.102 0.000 1.218 275 W CB 2.010 31.596 29.460 0.209 0.000 1.393 275 W HN 0.669 nan 8.180 nan 0.000 0.557 276 E N 0.984 121.392 120.200 0.348 0.000 2.372 276 E HA 0.476 4.828 4.350 0.003 0.000 0.279 276 E C -1.954 174.785 176.600 0.231 0.000 0.946 276 E CA -0.464 56.076 56.400 0.233 0.000 0.769 276 E CB 2.650 32.428 29.700 0.130 0.000 1.230 276 E HN 0.091 nan 8.360 nan 0.000 0.442 277 V N 2.442 122.486 119.914 0.216 0.000 2.623 277 V HA 0.553 4.675 4.120 0.003 0.000 0.304 277 V C -0.704 175.529 176.094 0.232 0.000 1.054 277 V CA -0.624 61.809 62.300 0.222 0.000 0.882 277 V CB 1.489 33.440 31.823 0.214 0.000 1.002 277 V HN 0.742 nan 8.190 nan 0.000 0.424 278 S N 2.454 118.289 115.700 0.225 0.000 2.618 278 S HA 0.996 5.468 4.470 0.003 0.000 0.277 278 S C -0.327 174.368 174.600 0.158 0.000 1.138 278 S CA -0.402 57.903 58.200 0.174 0.000 0.844 278 S CB 2.350 65.607 63.200 0.094 0.000 1.127 278 S HN 1.272 nan 8.310 nan 0.000 0.474 279 G N -0.438 108.273 108.800 -0.148 0.000 2.619 279 G HA2 0.632 4.594 3.960 0.003 0.000 0.296 279 G HA3 0.632 4.594 3.960 0.003 0.000 0.296 279 G C -2.334 172.255 174.900 -0.518 0.000 1.334 279 G CA -0.763 44.125 45.100 -0.353 0.000 0.934 279 G HN 0.833 nan 8.290 nan 0.000 0.476 280 Y N 1.412 121.401 120.300 -0.520 0.000 2.373 280 Y HA 0.590 5.141 4.550 0.003 0.000 0.336 280 Y C -1.179 174.604 175.900 -0.196 0.000 0.979 280 Y CA -1.233 56.708 58.100 -0.265 0.000 1.080 280 Y CB 1.921 40.289 38.460 -0.153 0.000 1.190 280 Y HN 0.405 nan 8.280 nan 0.000 0.446 281 N N 5.869 124.195 118.700 -0.624 0.000 2.504 281 N HA 0.282 5.024 4.740 0.003 0.000 0.280 281 N C -1.432 173.832 175.510 -0.410 0.000 1.052 281 N CA -0.701 52.114 53.050 -0.391 0.000 0.887 281 N CB 2.050 40.481 38.487 -0.093 0.000 1.323 281 N HN 0.673 nan 8.380 nan 0.000 0.509 282 R N 2.046 122.368 120.500 -0.297 0.000 2.230 282 R HA 0.268 4.610 4.340 0.003 0.000 0.337 282 R C 0.623 176.929 176.300 0.010 0.000 1.063 282 R CA -0.286 55.767 56.100 -0.077 0.000 0.935 282 R CB 0.282 30.620 30.300 0.063 0.000 1.121 282 R HN 0.317 nan 8.270 nan 0.000 0.486 283 V N 1.130 121.073 119.914 0.050 0.000 3.541 283 V HA 0.120 4.242 4.120 0.003 0.000 0.267 283 V C 0.463 176.616 176.094 0.098 0.000 1.213 283 V CA 0.299 62.636 62.300 0.061 0.000 1.149 283 V CB -0.883 30.967 31.823 0.046 0.000 0.822 283 V HN 0.755 nan 8.190 nan 0.000 0.462 284 D N -1.339 119.149 120.400 0.148 0.000 2.755 284 D HA 0.196 4.838 4.640 0.003 0.000 0.277 284 D C -2.784 173.615 176.300 0.165 0.000 1.261 284 D CA -1.098 52.997 54.000 0.159 0.000 0.759 284 D CB 1.204 42.136 40.800 0.220 0.000 1.279 284 D HN -0.195 nan 8.370 nan 0.000 0.420 285 P HA -0.135 nan 4.420 nan 0.000 0.218 285 P C 0.586 177.943 177.300 0.095 0.000 1.147 285 P CA 2.035 65.174 63.100 0.065 0.000 0.827 285 P CB 0.261 31.977 31.700 0.027 0.000 0.778 286 Q N -4.322 115.550 119.800 0.119 0.000 2.404 286 Q HA 0.077 4.419 4.340 0.003 0.000 0.262 286 Q C 0.023 175.981 176.000 -0.071 0.000 0.846 286 Q CA -0.087 55.711 55.803 -0.008 0.000 0.978 286 Q CB 0.120 28.656 28.738 -0.337 0.000 1.156 286 Q HN 0.226 nan 8.270 nan 0.000 0.548 287 W N 1.365 122.771 121.300 0.177 0.000 2.331 287 W HA 0.641 5.302 4.660 0.001 0.000 0.306 287 W C -0.231 176.296 176.519 0.014 0.000 1.162 287 W CA -0.529 56.869 57.345 0.088 0.000 1.232 287 W CB 1.050 30.553 29.460 0.072 0.000 1.235 287 W HN -0.015 nan 8.180 nan 0.000 0.479 288 A N 4.047 126.965 122.820 0.164 0.000 2.423 288 A HA 0.942 5.264 4.320 0.003 0.000 0.304 288 A C -1.349 176.179 177.584 -0.093 0.000 1.104 288 A CA -0.759 51.258 52.037 -0.034 0.000 0.757 288 A CB 1.304 20.292 19.000 -0.019 0.000 1.313 288 A HN 0.617 nan 8.150 nan 0.000 0.423 289 I N 1.429 121.845 120.570 -0.257 0.000 2.769 289 I HA 0.467 4.639 4.170 0.003 0.000 0.298 289 I C -0.986 174.933 176.117 -0.330 0.000 1.128 289 I CA -0.565 60.553 61.300 -0.303 0.000 1.031 289 I CB 2.519 40.470 38.000 -0.082 0.000 1.235 289 I HN 0.921 nan 8.210 nan 0.000 0.423 290 H N 3.935 122.987 119.070 -0.031 0.000 3.012 290 H HA 0.635 5.192 4.556 0.003 0.000 0.367 290 H C -1.968 173.317 175.328 -0.071 0.000 1.211 290 H CA -0.849 55.078 56.048 -0.201 0.000 1.139 290 H CB 1.899 31.648 29.762 -0.022 0.000 1.838 290 H HN 0.546 nan 8.280 nan 0.000 0.550 291 Y N -0.561 119.865 120.300 0.209 0.000 2.624 291 Y HA 0.618 5.170 4.550 0.003 0.000 0.334 291 Y C -1.118 174.884 175.900 0.171 0.000 1.155 291 Y CA -1.016 57.177 58.100 0.155 0.000 1.046 291 Y CB 1.635 40.159 38.460 0.107 0.000 1.316 291 Y HN 0.939 nan 8.280 nan 0.000 0.457 292 S N 1.367 117.244 115.700 0.295 0.000 2.537 292 S HA 0.728 5.200 4.470 0.003 0.000 0.271 292 S C -2.244 172.489 174.600 0.222 0.000 1.148 292 S CA -0.731 57.610 58.200 0.235 0.000 0.868 292 S CB 2.115 65.410 63.200 0.159 0.000 1.115 292 S HN 1.056 nan 8.310 nan 0.000 0.461 293 L N 2.054 123.414 121.223 0.228 0.000 2.372 293 L HA 0.874 5.216 4.340 0.003 0.000 0.273 293 L C -0.357 176.664 176.870 0.252 0.000 0.989 293 L CA -0.213 54.771 54.840 0.240 0.000 0.841 293 L CB 1.121 43.325 42.059 0.241 0.000 1.225 293 L HN 1.153 nan 8.230 nan 0.000 0.414 294 A N 4.223 127.187 122.820 0.240 0.000 2.340 294 A HA 0.694 5.016 4.320 0.003 0.000 0.331 294 A C -1.886 175.840 177.584 0.236 0.000 1.140 294 A CA -0.432 51.733 52.037 0.213 0.000 0.801 294 A CB 0.965 20.038 19.000 0.121 0.000 1.234 294 A HN 0.703 nan 8.150 nan 0.000 0.469 295 Y N 1.144 121.458 120.300 0.023 0.000 2.329 295 Y HA 0.547 5.099 4.550 0.003 0.000 0.328 295 Y C -0.553 175.333 175.900 -0.023 0.000 0.992 295 Y CA -0.231 57.756 58.100 -0.189 0.000 1.151 295 Y CB 1.866 40.121 38.460 -0.340 0.000 1.150 295 Y HN 0.583 nan 8.280 nan 0.000 0.450 296 T N 4.208 118.494 114.554 -0.447 0.000 2.771 296 T HA 0.260 4.612 4.350 0.003 0.000 0.281 296 T C -0.344 174.035 174.700 -0.535 0.000 0.982 296 T CA -0.816 61.067 62.100 -0.361 0.000 0.978 296 T CB 0.791 69.583 68.868 -0.127 0.000 0.930 296 T HN 0.614 nan 8.240 nan 0.000 0.447 297 S N 2.077 117.527 115.700 -0.417 0.000 4.087 297 S HA 0.104 4.576 4.470 0.003 0.000 0.213 297 S C 0.557 175.081 174.600 -0.127 0.000 1.415 297 S CA -0.970 57.086 58.200 -0.240 0.000 0.893 297 S CB -0.416 62.781 63.200 -0.005 0.000 1.529 297 S HN 0.797 nan 8.310 nan 0.000 0.457 298 W N 1.686 122.919 121.300 -0.111 0.000 2.538 298 W HA -0.038 4.624 4.660 0.003 0.000 0.254 298 W C 2.164 178.739 176.519 0.093 0.000 1.249 298 W CA 0.387 57.734 57.345 0.002 0.000 1.253 298 W CB -0.496 29.009 29.460 0.075 0.000 1.130 298 W HN 0.479 nan 8.180 nan 0.000 0.618 299 S N 0.045 115.896 115.700 0.252 0.000 2.488 299 S HA -0.244 4.228 4.470 0.003 0.000 0.246 299 S C 1.511 176.201 174.600 0.149 0.000 0.992 299 S CA 1.246 59.566 58.200 0.200 0.000 0.963 299 S CB -0.283 63.014 63.200 0.161 0.000 0.754 299 S HN 0.496 nan 8.310 nan 0.000 0.519 300 Q N -0.936 118.932 119.800 0.114 0.000 2.425 300 Q HA 0.139 4.481 4.340 0.003 0.000 0.204 300 Q C -0.022 176.040 176.000 0.104 0.000 0.933 300 Q CA 0.183 56.026 55.803 0.067 0.000 0.939 300 Q CB 0.132 28.869 28.738 -0.002 0.000 1.044 300 Q HN 0.487 nan 8.270 nan 0.000 0.513 301 F N 1.742 121.690 119.950 -0.003 0.000 2.359 301 F HA 0.212 4.741 4.527 0.003 0.000 0.355 301 F C 0.845 176.592 175.800 -0.088 0.000 1.132 301 F CA -0.329 57.639 58.000 -0.054 0.000 1.246 301 F CB 0.498 39.477 39.000 -0.036 0.000 1.569 301 F HN -0.152 nan 8.300 nan 0.000 0.561 302 Q N 2.641 122.242 119.800 -0.331 0.000 2.297 302 Q HA 0.041 4.383 4.340 0.003 0.000 0.203 302 Q C 0.326 176.060 176.000 -0.443 0.000 0.931 302 Q CA 0.843 56.480 55.803 -0.278 0.000 0.885 302 Q CB 0.501 29.198 28.738 -0.069 0.000 0.991 302 Q HN 0.824 nan 8.270 nan 0.000 0.498 303 Q N -1.472 117.979 119.800 -0.582 0.000 2.819 303 Q HA 0.474 4.816 4.340 0.003 0.000 0.335 303 Q C -1.567 174.192 176.000 -0.402 0.000 0.779 303 Q CA -0.706 54.831 55.803 -0.443 0.000 0.848 303 Q CB 0.817 29.473 28.738 -0.137 0.000 1.332 303 Q HN 0.011 nan 8.270 nan 0.000 0.505 304 L N 1.053 122.184 121.223 -0.153 0.000 2.596 304 L HA 0.523 4.865 4.340 0.003 0.000 0.265 304 L C -1.393 175.523 176.870 0.077 0.000 0.962 304 L CA -0.230 54.602 54.840 -0.013 0.000 0.891 304 L CB 2.171 44.270 42.059 0.066 0.000 1.248 304 L HN 0.683 nan 8.230 nan 0.000 0.410 305 K N 3.058 123.495 120.400 0.061 0.000 2.502 305 K HA 0.893 5.215 4.320 0.003 0.000 0.254 305 K C -0.772 175.872 176.600 0.073 0.000 0.947 305 K CA -0.395 55.935 56.287 0.073 0.000 0.834 305 K CB 1.882 34.395 32.500 0.021 0.000 1.112 305 K HN 0.562 nan 8.250 nan 0.000 0.427 306 A N 2.910 125.782 122.820 0.087 0.000 2.340 306 A HA 0.513 4.835 4.320 0.003 0.000 0.268 306 A C -0.579 177.000 177.584 -0.007 0.000 1.100 306 A CA -0.153 51.893 52.037 0.016 0.000 0.803 306 A CB 0.918 19.873 19.000 -0.073 0.000 1.043 306 A HN 0.727 nan 8.150 nan 0.000 0.488 307 T N 1.141 115.715 114.554 0.033 0.000 3.032 307 T HA 0.481 4.833 4.350 0.003 0.000 0.312 307 T C 0.343 175.092 174.700 0.083 0.000 1.078 307 T CA -0.011 62.103 62.100 0.024 0.000 1.028 307 T CB 1.269 70.144 68.868 0.012 0.000 1.091 307 T HN 1.091 nan 8.240 nan 0.000 0.457 308 S N 1.936 117.659 115.700 0.038 0.000 2.634 308 S HA 0.097 4.569 4.470 0.003 0.000 0.254 308 S C 1.665 176.305 174.600 0.067 0.000 1.299 308 S CA 0.104 58.357 58.200 0.088 0.000 0.974 308 S CB -0.190 63.042 63.200 0.052 0.000 1.001 308 S HN 0.729 nan 8.310 nan 0.000 0.584 309 T N 0.759 115.375 114.554 0.104 0.000 2.881 309 T HA -0.046 4.306 4.350 0.003 0.000 0.270 309 T C 1.432 176.095 174.700 -0.062 0.000 1.068 309 T CA 1.249 63.376 62.100 0.045 0.000 1.131 309 T CB -0.681 68.253 68.868 0.110 0.000 0.871 309 T HN 0.812 nan 8.240 nan 0.000 0.479 310 S N 0.285 115.968 115.700 -0.028 0.000 2.537 310 S HA 0.544 5.016 4.470 0.003 0.000 0.246 310 S C 1.594 176.165 174.600 -0.049 0.000 1.036 310 S CA -0.063 58.114 58.200 -0.038 0.000 1.041 310 S CB -0.135 63.060 63.200 -0.008 0.000 0.799 310 S HN 0.695 nan 8.310 nan 0.000 0.456 311 G N 1.217 109.970 108.800 -0.079 0.000 2.189 311 G HA2 -0.241 3.721 3.960 0.003 0.000 0.267 311 G HA3 -0.241 3.721 3.960 0.003 0.000 0.267 311 G C -0.282 174.594 174.900 -0.040 0.000 0.975 311 G CA 0.290 45.349 45.100 -0.069 0.000 0.644 311 G HN 0.595 nan 8.290 nan 0.000 0.537 312 D N 0.906 121.290 120.400 -0.026 0.000 2.304 312 D HA 0.400 5.042 4.640 0.003 0.000 0.247 312 D C 0.482 176.765 176.300 -0.029 0.000 1.089 312 D CA 0.414 54.402 54.000 -0.019 0.000 0.910 312 D CB 0.932 41.728 40.800 -0.006 0.000 1.199 312 D HN 0.071 nan 8.370 nan 0.000 0.426 313 T N 2.789 117.323 114.554 -0.034 0.000 2.761 313 T HA 0.089 4.441 4.350 0.003 0.000 0.296 313 T C 1.266 175.914 174.700 -0.088 0.000 0.934 313 T CA -0.618 61.452 62.100 -0.051 0.000 1.091 313 T CB 0.840 69.682 68.868 -0.044 0.000 0.896 313 T HN 0.109 nan 8.240 nan 0.000 0.515 314 L N 2.483 123.612 121.223 -0.158 0.000 2.185 314 L HA 0.472 4.814 4.340 0.003 0.000 0.198 314 L C 0.405 177.120 176.870 -0.259 0.000 1.079 314 L CA 1.137 55.772 54.840 -0.341 0.000 0.780 314 L CB -0.710 40.899 42.059 -0.750 0.000 0.955 314 L HN 0.606 nan 8.230 nan 0.000 0.462 315 F N -0.647 119.084 119.950 -0.365 0.000 2.579 315 F HA 0.607 5.136 4.527 0.003 0.000 0.324 315 F C -0.462 175.269 175.800 -0.116 0.000 1.058 315 F CA -0.571 57.309 58.000 -0.200 0.000 0.944 315 F CB 1.601 40.497 39.000 -0.173 0.000 1.245 315 F HN 0.042 nan 8.300 nan 0.000 0.477 316 Q N 4.664 124.166 119.800 -0.497 0.000 2.507 316 Q HA 0.239 4.581 4.340 0.003 0.000 0.242 316 Q C -2.177 173.618 176.000 -0.342 0.000 0.911 316 Q CA -0.850 54.805 55.803 -0.247 0.000 1.019 316 Q CB 1.334 29.996 28.738 -0.127 0.000 1.523 316 Q HN 0.526 nan 8.270 nan 0.000 0.459 317 K N 2.490 122.800 120.400 -0.150 0.000 2.426 317 K HA 0.309 4.631 4.320 0.003 0.000 0.254 317 K C -1.600 174.991 176.600 -0.015 0.000 0.936 317 K CA -0.649 55.589 56.287 -0.081 0.000 0.801 317 K CB 1.190 33.688 32.500 -0.004 0.000 1.139 317 K HN 0.797 nan 8.250 nan 0.000 0.424 318 H N 2.462 121.487 119.070 -0.076 0.000 2.610 318 H HA 0.212 4.770 4.556 0.003 0.000 0.336 318 H C 0.327 175.632 175.328 -0.039 0.000 1.087 318 H CA 0.424 56.429 56.048 -0.072 0.000 1.405 318 H CB 1.042 30.783 29.762 -0.036 0.000 1.460 318 H HN 0.548 nan 8.280 nan 0.000 0.538 319 E N 2.945 122.776 120.200 -0.616 0.000 2.419 319 E HA 0.151 4.503 4.350 0.003 0.000 0.197 319 E C 1.120 177.510 176.600 -0.349 0.000 0.920 319 E CA 0.782 56.966 56.400 -0.361 0.000 1.085 319 E CB -0.312 29.019 29.700 -0.615 0.000 1.084 319 E HN 0.934 nan 8.360 nan 0.000 0.490 320 G N 2.602 111.104 108.800 -0.496 0.000 2.305 320 G HA2 -0.287 3.675 3.960 0.003 0.000 0.287 320 G HA3 -0.287 3.675 3.960 0.003 0.000 0.287 320 G C 0.068 175.094 174.900 0.210 0.000 1.036 320 G CA 0.341 45.351 45.100 -0.151 0.000 0.887 320 G HN 0.160 nan 8.290 nan 0.000 0.505 321 F N -0.052 119.933 119.950 0.058 0.000 2.506 321 F HA 0.337 4.866 4.527 0.003 0.000 0.351 321 F C 1.290 177.169 175.800 0.131 0.000 1.136 321 F CA -0.069 58.000 58.000 0.115 0.000 1.298 321 F CB 0.764 39.916 39.000 0.254 0.000 1.145 321 F HN 0.278 nan 8.300 nan 0.000 0.593 322 K N 0.643 121.194 120.400 0.252 0.000 2.288 322 K HA 0.397 4.719 4.320 0.003 0.000 0.234 322 K C -1.150 175.576 176.600 0.209 0.000 1.037 322 K CA -0.988 55.423 56.287 0.206 0.000 0.914 322 K CB 0.474 33.060 32.500 0.142 0.000 1.197 322 K HN 0.203 nan 8.250 nan 0.000 0.471 323 D N -0.387 120.112 120.400 0.164 0.000 2.363 323 D HA 0.489 5.131 4.640 0.003 0.000 0.240 323 D C -0.535 175.794 176.300 0.048 0.000 1.236 323 D CA 0.193 54.226 54.000 0.055 0.000 0.927 323 D CB 0.954 41.738 40.800 -0.026 0.000 1.150 323 D HN 0.685 nan 8.370 nan 0.000 0.458 324 A N 0.258 123.032 122.820 -0.076 0.000 2.605 324 A HA 0.501 4.823 4.320 0.003 0.000 0.294 324 A C -1.809 175.758 177.584 -0.030 0.000 1.062 324 A CA -0.752 51.310 52.037 0.041 0.000 0.682 324 A CB 0.650 19.650 19.000 -0.001 0.000 1.278 324 A HN 0.382 nan 8.150 nan 0.000 0.410 325 Y N 0.440 120.836 120.300 0.159 0.000 2.419 325 Y HA 0.765 5.317 4.550 0.003 0.000 0.328 325 Y C 0.774 176.730 175.900 0.094 0.000 1.162 325 Y CA -0.166 58.048 58.100 0.190 0.000 1.174 325 Y CB 1.510 40.105 38.460 0.226 0.000 1.228 325 Y HN 0.829 nan 8.280 nan 0.000 0.473 326 R N 2.027 122.673 120.500 0.243 0.000 2.803 326 R HA 0.702 5.044 4.340 0.003 0.000 0.276 326 R C -2.077 174.319 176.300 0.161 0.000 0.978 326 R CA -0.664 55.498 56.100 0.103 0.000 0.939 326 R CB 1.450 31.758 30.300 0.013 0.000 1.179 326 R HN 0.684 nan 8.270 nan 0.000 0.472 327 I N 1.897 122.531 120.570 0.108 0.000 2.607 327 I HA 0.586 4.758 4.170 0.003 0.000 0.290 327 I C -1.564 174.591 176.117 0.064 0.000 1.129 327 I CA -0.310 61.067 61.300 0.128 0.000 1.042 327 I CB 1.897 40.001 38.000 0.173 0.000 1.242 327 I HN 0.858 nan 8.210 nan 0.000 0.421 328 A N 7.173 130.043 122.820 0.083 0.000 2.517 328 A HA 0.822 5.144 4.320 0.003 0.000 0.297 328 A C -2.156 175.515 177.584 0.145 0.000 1.050 328 A CA -0.487 51.591 52.037 0.068 0.000 0.694 328 A CB 2.027 21.027 19.000 -0.000 0.000 1.277 328 A HN 0.628 nan 8.150 nan 0.000 0.400 329 L N 1.861 123.165 121.223 0.134 0.000 2.464 329 L HA 0.880 5.222 4.340 0.003 0.000 0.266 329 L C 0.044 176.982 176.870 0.113 0.000 0.965 329 L CA 0.285 55.221 54.840 0.161 0.000 0.833 329 L CB 2.154 44.289 42.059 0.128 0.000 1.296 329 L HN 1.201 nan 8.230 nan 0.000 0.405 330 G N 1.118 109.955 108.800 0.062 0.000 2.827 330 G HA2 0.726 4.688 3.960 0.003 0.000 0.296 330 G HA3 0.726 4.688 3.960 0.003 0.000 0.296 330 G C -1.284 173.413 174.900 -0.338 0.000 1.362 330 G CA 0.070 45.175 45.100 0.008 0.000 0.809 330 G HN 0.714 nan 8.290 nan 0.000 0.522 331 T N -3.191 111.277 114.554 -0.143 0.000 2.853 331 T HA 0.728 5.080 4.350 0.003 0.000 0.311 331 T C -1.110 173.673 174.700 0.138 0.000 1.307 331 T CA -0.569 61.451 62.100 -0.134 0.000 1.019 331 T CB 1.852 70.776 68.868 0.093 0.000 1.264 331 T HN 0.766 nan 8.240 nan 0.000 0.497 332 T N 2.260 116.881 114.554 0.112 0.000 2.879 332 T HA 0.494 4.846 4.350 0.003 0.000 0.290 332 T C -1.888 172.607 174.700 -0.341 0.000 0.993 332 T CA -0.560 61.510 62.100 -0.049 0.000 0.975 332 T CB 1.017 69.821 68.868 -0.108 0.000 0.981 332 T HN 0.686 nan 8.240 nan 0.000 0.439 333 Y N 3.101 123.107 120.300 -0.490 0.000 2.356 333 Y HA 0.458 5.010 4.550 0.002 0.000 0.334 333 Y C -1.145 174.490 175.900 -0.442 0.000 0.958 333 Y CA -1.879 55.788 58.100 -0.722 0.000 1.196 333 Y CB 0.478 38.486 38.460 -0.752 0.000 1.137 333 Y HN 0.672 nan 8.280 nan 0.000 0.485 334 Y N 7.691 127.686 120.300 -0.508 0.000 2.616 334 Y HA 0.030 4.582 4.550 0.003 0.000 0.350 334 Y C 0.836 176.323 175.900 -0.689 0.000 1.119 334 Y CA -0.212 57.627 58.100 -0.434 0.000 1.467 334 Y CB 0.057 38.345 38.460 -0.286 0.000 1.287 334 Y HN 0.817 nan 8.280 nan 0.000 0.504 335 Y N 2.877 122.903 120.300 -0.458 0.000 2.034 335 Y HA -0.246 4.307 4.550 0.004 0.000 0.269 335 Y C 1.089 176.894 175.900 -0.158 0.000 1.125 335 Y CA 1.969 59.859 58.100 -0.348 0.000 1.097 335 Y CB 0.291 38.864 38.460 0.188 0.000 0.978 335 Y HN 0.606 nan 8.280 nan 0.000 0.480 336 D N -3.283 117.178 120.400 0.101 0.000 2.812 336 D HA 0.068 4.710 4.640 0.003 0.000 0.318 336 D C 0.150 176.432 176.300 -0.029 0.000 1.234 336 D CA -0.078 53.942 54.000 0.033 0.000 0.989 336 D CB 0.102 41.027 40.800 0.209 0.000 1.442 336 D HN 0.006 nan 8.370 nan 0.000 0.537 337 D N -0.523 119.837 120.400 -0.068 0.000 2.190 337 D HA -0.133 4.509 4.640 0.003 0.000 0.200 337 D C 1.210 177.344 176.300 -0.276 0.000 0.992 337 D CA 1.273 55.182 54.000 -0.152 0.000 0.854 337 D CB 0.067 40.792 40.800 -0.124 0.000 0.936 337 D HN 0.289 nan 8.370 nan 0.000 0.462 338 N N -0.832 117.681 118.700 -0.311 0.000 2.322 338 N HA -0.035 4.707 4.740 0.003 0.000 0.186 338 N C 0.330 175.304 175.510 -0.894 0.000 1.037 338 N CA 0.318 52.902 53.050 -0.777 0.000 0.869 338 N CB -0.159 37.812 38.487 -0.861 0.000 1.036 338 N HN 0.170 nan 8.380 nan 0.000 0.439 339 W N 1.565 122.714 121.300 -0.252 0.000 2.313 339 W HA 0.400 5.061 4.660 0.002 0.000 0.328 339 W C 0.081 176.339 176.519 -0.435 0.000 1.197 339 W CA -0.082 57.071 57.345 -0.320 0.000 1.235 339 W CB 0.945 30.351 29.460 -0.090 0.000 1.158 339 W HN -0.281 nan 8.180 nan 0.000 0.578 340 T N 2.337 116.513 114.554 -0.629 0.000 2.883 340 T HA 0.712 5.064 4.350 0.003 0.000 0.301 340 T C -1.492 172.614 174.700 -0.990 0.000 1.158 340 T CA -0.782 61.011 62.100 -0.512 0.000 1.007 340 T CB 1.341 70.080 68.868 -0.215 0.000 1.186 340 T HN 0.113 nan 8.240 nan 0.000 0.499 341 F N 0.849 120.847 119.950 0.079 0.000 2.641 341 F HA 0.684 5.213 4.527 0.002 0.000 0.308 341 F C -0.048 175.786 175.800 0.056 0.000 1.105 341 F CA -1.227 56.834 58.000 0.102 0.000 0.964 341 F CB 2.075 41.171 39.000 0.160 0.000 1.294 341 F HN 0.516 nan 8.300 nan 0.000 0.442 342 R N -0.061 120.597 120.500 0.265 0.000 2.799 342 R HA 0.949 5.291 4.340 0.003 0.000 0.270 342 R C -1.667 174.743 176.300 0.183 0.000 1.010 342 R CA -0.906 55.308 56.100 0.189 0.000 0.916 342 R CB 2.376 32.750 30.300 0.124 0.000 1.228 342 R HN 0.610 nan 8.270 nan 0.000 0.469 343 T N -0.911 113.746 114.554 0.171 0.000 2.802 343 T HA 0.773 5.125 4.350 0.003 0.000 0.311 343 T C -1.468 173.317 174.700 0.141 0.000 1.405 343 T CA -0.147 62.042 62.100 0.148 0.000 1.016 343 T CB 2.059 71.011 68.868 0.139 0.000 1.352 343 T HN 0.980 nan 8.240 nan 0.000 0.498 344 G N 1.114 109.992 108.800 0.130 0.000 2.556 344 G HA2 0.598 4.560 3.960 0.003 0.000 0.294 344 G HA3 0.598 4.560 3.960 0.003 0.000 0.294 344 G C -2.006 172.975 174.900 0.135 0.000 1.516 344 G CA -0.591 44.584 45.100 0.124 0.000 0.824 344 G HN 0.750 nan 8.290 nan 0.000 0.535 345 I N 0.251 120.894 120.570 0.122 0.000 2.797 345 I HA 0.827 4.999 4.170 0.003 0.000 0.307 345 I C 0.326 176.505 176.117 0.103 0.000 1.033 345 I CA -0.998 60.388 61.300 0.144 0.000 1.071 345 I CB 2.203 40.283 38.000 0.133 0.000 1.255 345 I HN 0.878 nan 8.210 nan 0.000 0.445 346 A N 3.821 126.712 122.820 0.118 0.000 2.610 346 A HA 0.831 5.153 4.320 0.003 0.000 0.291 346 A C -1.963 175.650 177.584 0.049 0.000 1.086 346 A CA -0.394 51.632 52.037 -0.018 0.000 0.677 346 A CB 1.969 20.755 19.000 -0.357 0.000 1.278 346 A HN 0.574 nan 8.150 nan 0.000 0.414 347 F N 1.685 121.509 119.950 -0.210 0.000 2.722 347 F HA 0.518 5.047 4.527 0.003 0.000 0.336 347 F C -1.925 173.759 175.800 -0.192 0.000 1.216 347 F CA -0.636 57.178 58.000 -0.310 0.000 1.065 347 F CB 1.699 40.453 39.000 -0.410 0.000 1.325 347 F HN 0.673 nan 8.300 nan 0.000 0.524 348 D N 3.867 123.702 120.400 -0.942 0.000 2.649 348 D HA 0.234 4.876 4.640 0.003 0.000 0.249 348 D C -1.294 174.516 176.300 -0.817 0.000 1.112 348 D CA -0.553 53.077 54.000 -0.617 0.000 0.850 348 D CB 1.972 42.633 40.800 -0.230 0.000 1.399 348 D HN 0.405 nan 8.370 nan 0.000 0.503 349 D N 1.176 121.316 120.400 -0.433 0.000 2.317 349 D HA 0.106 4.748 4.640 0.003 0.000 0.252 349 D C -0.345 175.829 176.300 -0.210 0.000 1.174 349 D CA -0.179 53.687 54.000 -0.224 0.000 0.866 349 D CB 1.194 42.044 40.800 0.083 0.000 1.127 349 D HN 0.274 nan 8.370 nan 0.000 0.467 350 S N 4.368 119.922 115.700 -0.243 0.000 2.546 350 S HA 0.069 4.541 4.470 0.003 0.000 0.290 350 S C -1.570 172.802 174.600 -0.379 0.000 1.290 350 S CA -0.916 57.079 58.200 -0.341 0.000 1.069 350 S CB 1.058 64.073 63.200 -0.308 0.000 0.846 350 S HN 0.380 nan 8.310 nan 0.000 0.495 351 P HA -0.035 nan 4.420 nan 0.000 0.216 351 P C -0.088 176.908 177.300 -0.507 0.000 1.153 351 P CA 0.402 63.175 63.100 -0.545 0.000 0.848 351 P CB -0.165 30.958 31.700 -0.961 0.000 0.787 352 V N 2.111 121.483 119.914 -0.903 0.000 2.486 352 V HA -0.011 4.111 4.120 0.003 0.000 0.290 352 V C -2.087 173.823 176.094 -0.307 0.000 0.991 352 V CA -0.954 60.881 62.300 -0.775 0.000 1.142 352 V CB -1.042 30.246 31.823 -0.891 0.000 0.926 352 V HN 0.084 nan 8.190 nan 0.000 0.472 353 P HA 0.145 nan 4.420 nan 0.000 0.267 353 P C 0.117 177.394 177.300 -0.038 0.000 1.209 353 P CA 0.023 63.098 63.100 -0.042 0.000 0.763 353 P CB 0.520 32.236 31.700 0.027 0.000 0.816 354 A N 4.834 127.637 122.820 -0.029 0.000 2.701 354 A HA 0.046 4.368 4.320 0.003 0.000 0.290 354 A C 0.841 178.437 177.584 0.021 0.000 1.534 354 A CA 0.785 52.816 52.037 -0.010 0.000 1.137 354 A CB -1.257 17.746 19.000 0.004 0.000 1.032 354 A HN 0.753 nan 8.150 nan 0.000 0.580 355 Q N -0.424 119.394 119.800 0.030 0.000 2.959 355 Q HA -0.060 4.282 4.340 0.003 0.000 0.169 355 Q C 0.269 176.314 176.000 0.075 0.000 0.839 355 Q CA 0.460 56.297 55.803 0.057 0.000 0.578 355 Q CB -0.502 28.273 28.738 0.061 0.000 0.943 355 Q HN 0.616 nan 8.270 nan 0.000 0.430 356 N N 0.858 119.598 118.700 0.067 0.000 2.235 356 N HA 0.225 4.967 4.740 0.003 0.000 0.209 356 N C -0.528 175.035 175.510 0.087 0.000 1.122 356 N CA -0.497 52.611 53.050 0.095 0.000 0.845 356 N CB 0.440 38.986 38.487 0.099 0.000 1.004 356 N HN 0.083 nan 8.380 nan 0.000 0.499 357 R N 1.567 122.098 120.500 0.051 0.000 2.619 357 R HA 0.005 4.347 4.340 0.003 0.000 0.268 357 R C 0.009 176.349 176.300 0.067 0.000 0.990 357 R CA 0.595 56.715 56.100 0.033 0.000 1.092 357 R CB 0.279 30.597 30.300 0.030 0.000 0.935 357 R HN 0.135 nan 8.270 nan 0.000 0.415 358 S N 1.211 116.940 115.700 0.049 0.000 2.546 358 S HA 0.318 4.790 4.470 0.003 0.000 0.274 358 S C 0.541 175.122 174.600 -0.032 0.000 1.121 358 S CA -1.081 57.137 58.200 0.030 0.000 0.887 358 S CB 1.157 64.415 63.200 0.096 0.000 1.094 358 S HN 0.696 nan 8.310 nan 0.000 0.474 359 I N -0.893 119.582 120.570 -0.159 0.000 3.749 359 I HA 0.226 4.398 4.170 0.003 0.000 0.314 359 I C 0.912 177.060 176.117 0.051 0.000 1.267 359 I CA -0.098 61.108 61.300 -0.157 0.000 1.169 359 I CB -0.386 37.295 38.000 -0.530 0.000 1.009 359 I HN 0.465 nan 8.210 nan 0.000 0.444 360 S N 1.031 116.764 115.700 0.054 0.000 2.497 360 S HA 0.408 4.880 4.470 0.003 0.000 0.218 360 S C 0.962 175.620 174.600 0.097 0.000 1.023 360 S CA 0.142 58.414 58.200 0.121 0.000 0.913 360 S CB 0.315 63.572 63.200 0.095 0.000 0.800 360 S HN 0.372 nan 8.310 nan 0.000 0.505 361 I N 2.735 123.363 120.570 0.096 0.000 2.833 361 I HA 0.269 4.441 4.170 0.003 0.000 0.286 361 I C -3.024 173.111 176.117 0.031 0.000 1.287 361 I CA -2.009 59.353 61.300 0.104 0.000 1.046 361 I CB 1.377 39.514 38.000 0.228 0.000 1.612 361 I HN -0.190 nan 8.210 nan 0.000 0.585 362 P HA 0.114 nan 4.420 nan 0.000 0.263 362 P C -0.606 176.652 177.300 -0.070 0.000 1.601 362 P CA 0.242 63.322 63.100 -0.032 0.000 1.161 362 P CB 0.180 31.860 31.700 -0.034 0.000 1.730 363 D N 2.366 122.704 120.400 -0.103 0.000 2.326 363 D HA 0.439 5.081 4.640 0.003 0.000 0.251 363 D C -0.530 175.677 176.300 -0.155 0.000 1.023 363 D CA -0.141 53.761 54.000 -0.164 0.000 0.966 363 D CB 1.107 41.746 40.800 -0.268 0.000 1.156 363 D HN 0.259 nan 8.370 nan 0.000 0.494 364 Q N 1.131 120.831 119.800 -0.167 0.000 2.599 364 Q HA 0.194 4.536 4.340 0.003 0.000 0.248 364 Q C -1.517 174.403 176.000 -0.132 0.000 0.964 364 Q CA -0.892 54.834 55.803 -0.130 0.000 1.011 364 Q CB 0.527 29.203 28.738 -0.103 0.000 1.592 364 Q HN 0.285 nan 8.270 nan 0.000 0.443 365 D N 2.912 123.254 120.400 -0.097 0.000 3.046 365 D HA -0.102 4.540 4.640 0.003 0.000 0.213 365 D C -0.323 175.944 176.300 -0.055 0.000 1.074 365 D CA 1.164 55.097 54.000 -0.110 0.000 0.785 365 D CB 0.584 41.438 40.800 0.090 0.000 1.160 365 D HN 0.326 nan 8.370 nan 0.000 0.524 366 R N 1.755 122.139 120.500 -0.193 0.000 2.589 366 R HA 0.568 4.910 4.340 0.003 0.000 0.293 366 R C -0.597 175.747 176.300 0.072 0.000 0.963 366 R CA -0.777 55.309 56.100 -0.024 0.000 0.905 366 R CB 1.243 31.503 30.300 -0.067 0.000 1.144 366 R HN 0.183 nan 8.270 nan 0.000 0.459 367 F N 1.467 121.453 119.950 0.060 0.000 2.477 367 F HA 0.409 4.937 4.527 0.003 0.000 0.335 367 F C -0.776 175.198 175.800 0.290 0.000 1.130 367 F CA -0.953 57.221 58.000 0.289 0.000 0.948 367 F CB 1.108 40.302 39.000 0.323 0.000 1.154 367 F HN 0.374 nan 8.300 nan 0.000 0.439 368 W N 4.187 125.573 121.300 0.144 0.000 2.578 368 W HA 0.807 5.469 4.660 0.003 0.000 0.346 368 W C -1.303 175.288 176.519 0.120 0.000 1.075 368 W CA -1.280 56.108 57.345 0.072 0.000 1.233 368 W CB 1.019 30.512 29.460 0.055 0.000 1.358 368 W HN 0.180 nan 8.180 nan 0.000 0.574 369 L N 2.178 123.603 121.223 0.337 0.000 2.464 369 L HA 0.608 4.950 4.340 0.003 0.000 0.266 369 L C -0.269 176.741 176.870 0.233 0.000 0.965 369 L CA -0.042 54.953 54.840 0.258 0.000 0.833 369 L CB 2.019 44.219 42.059 0.235 0.000 1.296 369 L HN 0.402 nan 8.230 nan 0.000 0.405 370 S N 1.218 117.040 115.700 0.205 0.000 2.697 370 S HA 1.009 5.481 4.470 0.003 0.000 0.289 370 S C -1.256 173.442 174.600 0.162 0.000 1.149 370 S CA -0.517 57.795 58.200 0.187 0.000 0.850 370 S CB 2.226 65.526 63.200 0.167 0.000 1.151 370 S HN 0.786 nan 8.310 nan 0.000 0.491 371 A N -0.257 122.660 122.820 0.163 0.000 2.605 371 A HA 0.952 5.274 4.320 0.003 0.000 0.294 371 A C -0.348 177.334 177.584 0.163 0.000 1.062 371 A CA -0.141 51.994 52.037 0.164 0.000 0.682 371 A CB 1.236 20.338 19.000 0.171 0.000 1.278 371 A HN 1.462 nan 8.150 nan 0.000 0.410 372 G N -1.112 107.796 108.800 0.180 0.000 2.570 372 G HA2 0.840 4.802 3.960 0.003 0.000 0.310 372 G HA3 0.840 4.802 3.960 0.003 0.000 0.310 372 G C -0.782 174.251 174.900 0.222 0.000 1.266 372 G CA 0.410 45.606 45.100 0.161 0.000 0.825 372 G HN 2.050 nan 8.290 nan 0.000 0.483 373 T N -0.676 113.957 114.554 0.131 0.000 4.063 373 T HA 0.495 4.847 4.350 0.003 0.000 0.430 373 T C -0.826 173.845 174.700 -0.047 0.000 1.293 373 T CA -0.087 62.052 62.100 0.065 0.000 1.109 373 T CB 0.638 69.681 68.868 0.292 0.000 1.320 373 T HN 0.744 nan 8.240 nan 0.000 0.456 374 T N 4.417 118.872 114.554 -0.165 0.000 2.918 374 T HA 0.599 4.951 4.350 0.003 0.000 0.283 374 T C -1.262 173.250 174.700 -0.313 0.000 1.001 374 T CA -0.372 61.610 62.100 -0.196 0.000 1.041 374 T CB 0.908 69.667 68.868 -0.182 0.000 1.028 374 T HN 0.583 nan 8.240 nan 0.000 0.511 375 Y N 1.133 121.105 120.300 -0.547 0.000 2.317 375 Y HA 0.545 5.098 4.550 0.004 0.000 0.325 375 Y C -0.490 174.904 175.900 -0.843 0.000 1.066 375 Y CA -0.966 56.624 58.100 -0.851 0.000 1.203 375 Y CB 0.476 38.266 38.460 -1.116 0.000 1.127 375 Y HN 0.834 nan 8.280 nan 0.000 0.451 376 A N 4.808 127.036 122.820 -0.986 0.000 2.322 376 A HA 0.438 4.760 4.320 0.003 0.000 0.269 376 A C -0.472 176.598 177.584 -0.857 0.000 1.094 376 A CA -0.316 51.286 52.037 -0.725 0.000 0.807 376 A CB 0.285 19.002 19.000 -0.471 0.000 1.047 376 A HN 0.933 nan 8.150 nan 0.000 0.487 377 F N -0.019 119.853 119.950 -0.129 0.000 2.437 377 F HA 0.113 4.642 4.527 0.003 0.000 0.288 377 F C 0.932 176.688 175.800 -0.073 0.000 1.085 377 F CA 0.907 58.898 58.000 -0.015 0.000 1.430 377 F CB 0.284 39.330 39.000 0.076 0.000 1.120 377 F HN 0.700 nan 8.300 nan 0.000 0.556 378 N N -1.459 117.281 118.700 0.067 0.000 2.776 378 N HA 0.038 4.780 4.740 0.003 0.000 0.215 378 N C -0.642 174.840 175.510 -0.047 0.000 1.347 378 N CA -0.616 52.435 53.050 0.003 0.000 1.323 378 N CB -1.022 37.496 38.487 0.052 0.000 1.547 378 N HN 0.164 nan 8.380 nan 0.000 0.582 379 K N -1.518 118.822 120.400 -0.100 0.000 2.960 379 K HA -0.299 4.023 4.320 0.003 0.000 0.259 379 K C -0.643 175.882 176.600 -0.124 0.000 1.025 379 K CA 1.752 57.966 56.287 -0.121 0.000 0.756 379 K CB -1.733 30.697 32.500 -0.116 0.000 1.221 379 K HN 0.493 nan 8.250 nan 0.000 0.483 380 D N -1.042 119.297 120.400 -0.101 0.000 2.530 380 D HA 0.350 4.992 4.640 0.003 0.000 0.290 380 D C -0.954 175.301 176.300 -0.075 0.000 1.398 380 D CA 0.427 54.308 54.000 -0.198 0.000 0.848 380 D CB 1.370 42.060 40.800 -0.183 0.000 1.279 380 D HN 0.479 nan 8.370 nan 0.000 0.483 381 A N 0.421 123.293 122.820 0.087 0.000 2.555 381 A HA 0.671 4.993 4.320 0.003 0.000 0.297 381 A C -1.279 176.417 177.584 0.187 0.000 1.060 381 A CA -0.412 51.805 52.037 0.300 0.000 0.710 381 A CB 1.280 20.601 19.000 0.535 0.000 1.282 381 A HN 0.260 nan 8.150 nan 0.000 0.399 382 S N 0.408 116.196 115.700 0.146 0.000 2.563 382 S HA 0.612 5.084 4.470 0.003 0.000 0.279 382 S C -1.336 173.235 174.600 -0.049 0.000 1.155 382 S CA -0.584 57.558 58.200 -0.096 0.000 0.928 382 S CB 0.982 64.096 63.200 -0.143 0.000 1.107 382 S HN 1.691 nan 8.310 nan 0.000 0.462 383 V N 2.345 122.154 119.914 -0.175 0.000 2.532 383 V HA 0.580 4.702 4.120 0.003 0.000 0.295 383 V C -1.059 174.908 176.094 -0.212 0.000 1.041 383 V CA -0.265 61.889 62.300 -0.245 0.000 0.926 383 V CB 1.729 33.363 31.823 -0.316 0.000 0.992 383 V HN 1.006 nan 8.190 nan 0.000 0.457 384 D N 3.434 123.715 120.400 -0.198 0.000 2.375 384 D HA 0.566 5.207 4.640 0.003 0.000 0.247 384 D C -0.977 175.240 176.300 -0.138 0.000 1.061 384 D CA -0.036 53.886 54.000 -0.131 0.000 0.834 384 D CB 2.168 42.918 40.800 -0.084 0.000 1.247 384 D HN 0.226 nan 8.370 nan 0.000 0.489 385 V N 1.529 121.386 119.914 -0.095 0.000 2.524 385 V HA 0.749 4.871 4.120 0.003 0.000 0.297 385 V C 0.305 176.358 176.094 -0.069 0.000 1.035 385 V CA -0.616 61.618 62.300 -0.109 0.000 0.867 385 V CB 1.922 33.759 31.823 0.023 0.000 1.004 385 V HN 0.624 nan 8.190 nan 0.000 0.426 386 G N 3.260 111.957 108.800 -0.171 0.000 2.519 386 G HA2 0.799 4.761 3.960 0.003 0.000 0.307 386 G HA3 0.799 4.761 3.960 0.003 0.000 0.307 386 G C -1.597 173.311 174.900 0.013 0.000 1.266 386 G CA -0.688 44.383 45.100 -0.048 0.000 0.970 386 G HN 0.616 nan 8.290 nan 0.000 0.481 387 V N -0.203 119.811 119.914 0.167 0.000 2.932 387 V HA 0.783 4.905 4.120 0.003 0.000 0.307 387 V C -0.357 175.896 176.094 0.266 0.000 1.147 387 V CA -0.881 61.600 62.300 0.302 0.000 0.951 387 V CB 1.694 33.790 31.823 0.455 0.000 1.031 387 V HN 0.880 nan 8.190 nan 0.000 0.426 388 S N 1.986 117.843 115.700 0.261 0.000 2.541 388 S HA 0.700 5.172 4.470 0.003 0.000 0.280 388 S C -1.867 172.792 174.600 0.098 0.000 1.112 388 S CA -0.432 57.888 58.200 0.200 0.000 0.925 388 S CB 1.485 64.815 63.200 0.217 0.000 1.067 388 S HN 0.818 nan 8.310 nan 0.000 0.479 389 Y N 5.247 125.434 120.300 -0.188 0.000 2.335 389 Y HA 0.639 5.191 4.550 0.003 0.000 0.339 389 Y C -0.487 175.166 175.900 -0.411 0.000 0.987 389 Y CA -0.618 57.098 58.100 -0.640 0.000 1.140 389 Y CB 0.694 38.556 38.460 -0.997 0.000 1.173 389 Y HN 0.572 nan 8.280 nan 0.000 0.486 390 M N 7.123 126.124 119.600 -0.998 0.000 2.436 390 M HA 0.290 4.772 4.480 0.003 0.000 0.331 390 M C -1.213 174.551 176.300 -0.894 0.000 1.135 390 M CA -0.525 54.260 55.300 -0.859 0.000 0.987 390 M CB 1.797 33.920 32.600 -0.796 0.000 1.687 390 M HN 0.848 nan 8.290 nan 0.000 0.445 391 H N 1.101 119.778 119.070 -0.656 0.000 3.123 391 H HA 0.525 5.083 4.556 0.003 0.000 0.346 391 H C -1.585 173.646 175.328 -0.161 0.000 1.138 391 H CA -0.307 55.470 56.048 -0.451 0.000 1.273 391 H CB 1.162 30.613 29.762 -0.517 0.000 1.926 391 H HN 0.779 nan 8.280 nan 0.000 0.524 392 G N 1.835 110.201 108.800 -0.723 0.000 2.890 392 G HA2 0.377 4.339 3.960 0.003 0.000 0.189 392 G HA3 0.377 4.339 3.960 0.003 0.000 0.189 392 G C -0.754 173.814 174.900 -0.553 0.000 1.342 392 G CA -0.484 44.304 45.100 -0.520 0.000 1.026 392 G HN 0.615 nan 8.290 nan 0.000 0.579 393 Q N -0.912 118.761 119.800 -0.212 0.000 2.351 393 Q HA 0.577 4.919 4.340 0.003 0.000 0.273 393 Q C -0.618 175.352 176.000 -0.050 0.000 1.077 393 Q CA -0.468 55.277 55.803 -0.097 0.000 0.843 393 Q CB 1.745 30.483 28.738 0.000 0.000 1.367 393 Q HN 0.409 nan 8.270 nan 0.000 0.449 394 S N 1.283 116.977 115.700 -0.009 0.000 2.499 394 S HA 0.540 5.012 4.470 0.003 0.000 0.275 394 S C -0.563 174.047 174.600 0.017 0.000 1.257 394 S CA -0.565 57.641 58.200 0.010 0.000 1.050 394 S CB 0.316 63.533 63.200 0.027 0.000 0.937 394 S HN 0.554 nan 8.310 nan 0.000 0.490 395 V N 0.756 120.683 119.914 0.021 0.000 2.823 395 V HA 0.647 4.769 4.120 0.003 0.000 0.312 395 V C -0.835 175.293 176.094 0.056 0.000 1.072 395 V CA -1.204 61.113 62.300 0.028 0.000 0.937 395 V CB 1.625 33.452 31.823 0.007 0.000 1.013 395 V HN 0.719 nan 8.190 nan 0.000 0.430 396 K N 3.514 123.952 120.400 0.063 0.000 2.159 396 K HA 0.765 5.087 4.320 0.003 0.000 0.266 396 K C -1.267 175.400 176.600 0.111 0.000 0.975 396 K CA -0.505 55.837 56.287 0.092 0.000 0.865 396 K CB 2.199 34.743 32.500 0.074 0.000 1.087 396 K HN 0.710 nan 8.250 nan 0.000 0.446 397 I N 2.736 123.412 120.570 0.177 0.000 2.503 397 I HA 0.147 4.319 4.170 0.003 0.000 0.282 397 I C -0.875 175.439 176.117 0.329 0.000 1.059 397 I CA -0.837 60.590 61.300 0.213 0.000 1.081 397 I CB 1.410 39.522 38.000 0.186 0.000 1.210 397 I HN 0.402 nan 8.210 nan 0.000 0.450 398 N N 6.645 125.482 118.700 0.228 0.000 2.420 398 N HA 0.326 5.068 4.740 0.003 0.000 0.249 398 N C -0.608 175.054 175.510 0.252 0.000 1.033 398 N CA -0.212 52.971 53.050 0.221 0.000 0.944 398 N CB 1.664 40.224 38.487 0.121 0.000 1.113 398 N HN 0.605 nan 8.380 nan 0.000 0.502 399 E N 0.448 120.883 120.200 0.392 0.000 2.266 399 E HA 0.501 4.853 4.350 0.003 0.000 0.268 399 E C 0.597 177.414 176.600 0.362 0.000 0.879 399 E CA -0.818 55.799 56.400 0.361 0.000 0.762 399 E CB 2.232 32.176 29.700 0.407 0.000 1.199 399 E HN 0.619 nan 8.360 nan 0.000 0.422 400 G N 4.108 113.026 108.800 0.197 0.000 2.581 400 G HA2 -0.274 3.688 3.960 0.003 0.000 0.291 400 G HA3 -0.274 3.688 3.960 0.003 0.000 0.291 400 G C -1.301 173.554 174.900 -0.075 0.000 1.277 400 G CA 0.171 45.306 45.100 0.058 0.000 0.959 400 G HN 0.563 nan 8.290 nan 0.000 0.554 401 P HA 0.060 nan 4.420 nan 0.000 0.227 401 P C 0.660 177.812 177.300 -0.247 0.000 1.161 401 P CA 1.058 63.969 63.100 -0.315 0.000 0.788 401 P CB -0.001 31.430 31.700 -0.449 0.000 0.822 402 Y N 0.687 120.946 120.300 -0.067 0.000 2.459 402 Y HA 0.167 4.719 4.550 0.003 0.000 0.349 402 Y C 1.200 176.945 175.900 -0.259 0.000 1.266 402 Y CA 0.040 57.986 58.100 -0.256 0.000 1.483 402 Y CB 0.030 38.252 38.460 -0.396 0.000 1.362 402 Y HN -0.069 nan 8.280 nan 0.000 0.628 403 Q N 1.275 120.882 119.800 -0.323 0.000 2.263 403 Q HA 0.415 4.757 4.340 0.003 0.000 0.266 403 Q C -1.718 174.058 176.000 -0.373 0.000 1.002 403 Q CA -0.457 55.236 55.803 -0.183 0.000 0.790 403 Q CB 1.616 30.303 28.738 -0.085 0.000 1.272 403 Q HN 0.500 nan 8.270 nan 0.000 0.435 404 F N 0.381 120.389 119.950 0.096 0.000 2.631 404 F HA 0.612 5.141 4.527 0.003 0.000 0.350 404 F C 0.000 175.845 175.800 0.074 0.000 1.080 404 F CA -0.934 57.121 58.000 0.091 0.000 1.026 404 F CB 1.545 40.607 39.000 0.103 0.000 1.347 404 F HN 0.362 nan 8.300 nan 0.000 0.501 405 E N 0.116 120.489 120.200 0.288 0.000 2.287 405 E HA 0.409 4.761 4.350 0.003 0.000 0.274 405 E C -1.818 174.874 176.600 0.153 0.000 0.896 405 E CA -0.309 56.192 56.400 0.168 0.000 0.788 405 E CB 1.714 31.485 29.700 0.118 0.000 1.244 405 E HN 0.455 nan 8.360 nan 0.000 0.408 406 S N 3.368 119.132 115.700 0.106 0.000 2.498 406 S HA 0.385 4.857 4.470 0.003 0.000 0.317 406 S C -1.160 173.458 174.600 0.030 0.000 1.090 406 S CA -0.677 57.563 58.200 0.068 0.000 1.089 406 S CB 0.789 64.017 63.200 0.047 0.000 0.997 406 S HN 0.553 nan 8.310 nan 0.000 0.470 407 E N 2.762 122.976 120.200 0.024 0.000 2.277 407 E HA 0.864 5.216 4.350 0.003 0.000 0.266 407 E C -0.192 176.399 176.600 -0.015 0.000 0.901 407 E CA -1.048 55.356 56.400 0.007 0.000 0.782 407 E CB 1.729 31.447 29.700 0.030 0.000 1.228 407 E HN 0.614 nan 8.360 nan 0.000 0.424 408 G N 1.162 109.940 108.800 -0.036 0.000 2.655 408 G HA2 0.476 4.438 3.960 0.003 0.000 0.296 408 G HA3 0.476 4.438 3.960 0.003 0.000 0.296 408 G C -1.610 173.236 174.900 -0.089 0.000 1.485 408 G CA -0.878 44.187 45.100 -0.058 0.000 0.869 408 G HN 0.698 nan 8.290 nan 0.000 0.540 409 K N -0.611 119.742 120.400 -0.078 0.000 2.430 409 K HA 0.950 5.272 4.320 0.003 0.000 0.268 409 K C -0.815 175.690 176.600 -0.159 0.000 1.043 409 K CA -1.015 55.188 56.287 -0.139 0.000 0.899 409 K CB 2.457 34.942 32.500 -0.025 0.000 1.472 409 K HN 1.739 nan 8.250 nan 0.000 0.451 410 A N 0.159 122.821 122.820 -0.262 0.000 2.565 410 A HA 0.506 4.828 4.320 0.003 0.000 0.298 410 A C -2.441 175.015 177.584 -0.213 0.000 1.062 410 A CA -0.841 51.087 52.037 -0.182 0.000 0.723 410 A CB 0.565 19.410 19.000 -0.258 0.000 1.282 410 A HN 0.608 nan 8.150 nan 0.000 0.400 411 W N 2.392 123.640 121.300 -0.087 0.000 2.520 411 W HA 0.683 5.345 4.660 0.003 0.000 0.323 411 W C -0.113 176.366 176.519 -0.067 0.000 1.062 411 W CA -0.357 56.993 57.345 0.009 0.000 1.215 411 W CB 1.510 31.028 29.460 0.096 0.000 1.340 411 W HN 0.551 nan 8.180 nan 0.000 0.516 412 L N 2.637 123.972 121.223 0.187 0.000 2.298 412 L HA 0.683 5.025 4.340 0.003 0.000 0.268 412 L C -1.107 175.960 176.870 0.328 0.000 1.010 412 L CA -1.274 53.633 54.840 0.111 0.000 0.812 412 L CB 1.638 43.708 42.059 0.017 0.000 1.331 412 L HN 0.348 nan 8.230 nan 0.000 0.450 413 F N 0.232 120.230 119.950 0.080 0.000 3.127 413 F HA 0.544 5.073 4.527 0.003 0.000 0.356 413 F C -0.498 175.376 175.800 0.123 0.000 1.208 413 F CA -0.493 57.590 58.000 0.140 0.000 1.250 413 F CB 0.940 40.061 39.000 0.202 0.000 1.581 413 F HN 0.391 nan 8.300 nan 0.000 0.691 414 G N 2.318 110.802 108.800 -0.528 0.000 2.511 414 G HA2 0.700 4.662 3.960 0.003 0.000 0.318 414 G HA3 0.700 4.662 3.960 0.003 0.000 0.318 414 G C -1.496 173.097 174.900 -0.511 0.000 1.210 414 G CA -1.008 43.869 45.100 -0.373 0.000 0.969 414 G HN 0.550 nan 8.290 nan 0.000 0.484 415 T N 1.379 115.828 114.554 -0.175 0.000 3.237 415 T HA 0.405 4.757 4.350 0.003 0.000 0.319 415 T C -0.788 173.961 174.700 0.081 0.000 1.037 415 T CA -0.686 61.357 62.100 -0.095 0.000 1.048 415 T CB 1.286 70.142 68.868 -0.020 0.000 1.081 415 T HN 0.469 nan 8.240 nan 0.000 0.455 416 N N 1.369 120.076 118.700 0.012 0.000 2.381 416 N HA 0.689 5.431 4.740 0.003 0.000 0.294 416 N C -1.642 173.923 175.510 0.091 0.000 1.216 416 N CA -0.554 52.599 53.050 0.172 0.000 0.803 416 N CB 1.926 40.483 38.487 0.117 0.000 1.372 416 N HN 0.324 nan 8.380 nan 0.000 0.500 417 F N 0.735 120.735 119.950 0.083 0.000 2.507 417 F HA 0.413 4.942 4.527 0.004 0.000 0.328 417 F C -0.248 175.635 175.800 0.137 0.000 1.136 417 F CA -0.851 57.225 58.000 0.127 0.000 0.930 417 F CB 1.068 40.158 39.000 0.150 0.000 1.166 417 F HN 0.200 nan 8.300 nan 0.000 0.436 418 N N 2.072 120.949 118.700 0.295 0.000 2.405 418 N HA 0.550 5.292 4.740 0.003 0.000 0.299 418 N C -1.780 173.930 175.510 0.333 0.000 1.075 418 N CA -0.716 52.483 53.050 0.249 0.000 0.884 418 N CB 1.839 40.402 38.487 0.127 0.000 1.194 418 N HN 0.565 nan 8.380 nan 0.000 0.491 419 Y N 0.509 120.915 120.300 0.176 0.000 2.504 419 Y HA 0.738 5.290 4.550 0.003 0.000 0.344 419 Y C -1.466 174.389 175.900 -0.074 0.000 1.023 419 Y CA -0.883 57.249 58.100 0.052 0.000 1.020 419 Y CB 1.361 39.866 38.460 0.075 0.000 1.282 419 Y HN 0.681 nan 8.280 nan 0.000 0.454 420 A N 3.986 126.165 122.820 -1.069 0.000 2.569 420 A HA 0.862 5.184 4.320 0.003 0.000 0.290 420 A C -2.013 174.748 177.584 -1.371 0.000 1.136 420 A CA -0.615 50.920 52.037 -0.836 0.000 0.710 420 A CB 0.997 19.809 19.000 -0.314 0.000 1.303 420 A HN 0.611 nan 8.150 nan 0.000 0.413 421 F N 0.000 119.825 119.950 -0.209 0.000 2.286 421 F HA 0.000 4.529 4.527 0.003 0.000 0.279 421 F CA 0.000 57.933 58.000 -0.112 0.000 1.383 421 F CB 0.000 39.012 39.000 0.020 0.000 1.145 421 F HN 0.000 nan 8.300 nan 0.000 0.574