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 3cqx_1_B DATA FIRST_RESID 5 DATA SEQUENCE PAVGIDLGTT YSCVGVFQHG KVEIIANDQG NRTTPSYVAF TDTERLIGDA DATA SEQUENCE AKNQVAMNPT NTVFDAKRLI GRRFDDAVVQ SDMKHWPFMV VNDAGRPKVQ DATA SEQUENCE VEYKGETKSF YPEEVSSMVL TKMKEIAEAY LGKTVTNAVV TVPAYFNDSQ DATA SEQUENCE RQATKDAGTI AGLNVLRIIN EPTAAAIAYG LDKKVGAERN VLIFDLGGGT DATA SEQUENCE FDVSILTIED GIFEVKSTAG DTHLGGEDFD NRMVNHFIAE FKRKHKKDIS DATA SEQUENCE ENKRAVRRLR TACERAKRTL SSSTQASIEI DSLYEGIDFY TSITRARFEE DATA SEQUENCE LNADLFRGTL DPVEKALRDA KLDKSQIHDI VLVGGSTRIP KIQKLLQDFF DATA SEQUENCE NGKELNKSIN PDEAVAYGAA VQAAILS 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.307 177.300 0.012 0.000 1.155 5 P CA 0.000 63.100 63.100 0.000 0.000 0.800 5 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 6 A N 1.738 124.568 122.820 0.016 0.000 2.354 6 A HA 0.658 4.979 4.320 0.001 0.000 0.269 6 A C 0.567 178.163 177.584 0.021 0.000 1.109 6 A CA -0.185 51.862 52.037 0.015 0.000 0.800 6 A CB 0.670 19.676 19.000 0.010 0.000 1.045 6 A HN 0.720 nan 8.150 nan 0.000 0.489 7 V N -0.065 119.858 119.914 0.015 0.000 2.994 7 V HA 0.951 5.072 4.120 0.001 0.000 0.318 7 V C 0.340 176.434 176.094 0.001 0.000 1.085 7 V CA -0.223 62.085 62.300 0.014 0.000 0.998 7 V CB 1.554 33.386 31.823 0.016 0.000 1.063 7 V HN 1.281 nan 8.190 nan 0.000 0.447 8 G N 1.935 110.733 108.800 -0.004 0.000 2.417 8 G HA2 0.710 4.671 3.960 0.001 0.000 0.320 8 G HA3 0.710 4.671 3.960 0.001 0.000 0.320 8 G C -0.995 173.900 174.900 -0.008 0.000 1.204 8 G CA -0.686 44.407 45.100 -0.011 0.000 0.923 8 G HN 0.778 nan 8.290 nan 0.000 0.466 9 I N 1.947 122.510 120.570 -0.012 0.000 2.389 9 I HA 0.195 4.365 4.170 0.001 0.000 0.288 9 I C -1.021 175.082 176.117 -0.023 0.000 0.999 9 I CA -0.793 60.500 61.300 -0.011 0.000 1.129 9 I CB 2.309 40.303 38.000 -0.011 0.000 1.288 9 I HN 0.383 nan 8.210 nan 0.000 0.444 10 D N 7.859 128.248 120.400 -0.017 0.000 2.411 10 D HA 0.186 4.827 4.640 0.001 0.000 0.225 10 D C -0.659 175.598 176.300 -0.073 0.000 1.156 10 D CA -0.138 53.835 54.000 -0.046 0.000 0.874 10 D CB 0.893 41.681 40.800 -0.020 0.000 1.034 10 D HN 0.390 nan 8.370 nan 0.000 0.502 11 L N 4.541 125.713 121.223 -0.085 0.000 2.356 11 L HA 0.480 4.821 4.340 0.001 0.000 0.282 11 L C 0.592 177.384 176.870 -0.129 0.000 1.132 11 L CA -0.444 54.348 54.840 -0.080 0.000 0.923 11 L CB 0.197 42.228 42.059 -0.048 0.000 1.278 11 L HN 0.460 nan 8.230 nan 0.000 0.436 12 G N 1.566 110.253 108.800 -0.188 0.000 2.462 12 G HA2 0.280 4.241 3.960 0.001 0.000 0.319 12 G HA3 0.280 4.241 3.960 0.001 0.000 0.319 12 G C 0.715 175.524 174.900 -0.151 0.000 1.171 12 G CA -0.242 44.703 45.100 -0.259 0.000 0.920 12 G HN 0.537 nan 8.290 nan 0.000 0.499 13 T N -0.009 114.480 114.554 -0.107 0.000 2.708 13 T HA -0.163 4.188 4.350 0.001 0.000 0.266 13 T C 2.680 177.414 174.700 0.057 0.000 1.037 13 T CA 2.454 64.557 62.100 0.005 0.000 1.146 13 T CB -0.263 68.632 68.868 0.045 0.000 0.865 13 T HN 0.725 nan 8.240 nan 0.000 0.435 14 T N -0.801 113.780 114.554 0.045 0.000 3.042 14 T HA 0.215 4.565 4.350 0.001 0.000 0.245 14 T C 0.369 175.215 174.700 0.243 0.000 1.029 14 T CA -0.235 61.980 62.100 0.193 0.000 1.120 14 T CB -0.184 68.831 68.868 0.245 0.000 0.917 14 T HN 0.579 nan 8.240 nan 0.000 0.467 15 Y N 0.010 120.373 120.300 0.105 0.000 2.588 15 Y HA 0.829 5.380 4.550 0.002 0.000 0.343 15 Y C -1.040 174.888 175.900 0.047 0.000 1.065 15 Y CA -1.507 56.637 58.100 0.074 0.000 1.038 15 Y CB 1.489 39.975 38.460 0.044 0.000 1.297 15 Y HN -0.061 nan 8.280 nan 0.000 0.467 16 S N 0.928 116.723 115.700 0.158 0.000 2.638 16 S HA 0.735 5.205 4.470 0.001 0.000 0.302 16 S C -1.565 173.155 174.600 0.201 0.000 1.096 16 S CA -0.644 57.594 58.200 0.063 0.000 0.953 16 S CB 1.737 64.955 63.200 0.029 0.000 1.107 16 S HN 0.955 nan 8.310 nan 0.000 0.503 17 C N 1.960 121.333 119.300 0.122 0.000 2.782 17 C HA 0.810 5.271 4.460 0.001 0.000 0.328 17 C C -0.932 174.088 174.990 0.051 0.000 1.145 17 C CA -0.289 58.801 59.018 0.121 0.000 1.358 17 C CB 0.560 28.417 27.740 0.194 0.000 1.841 17 C HN 0.736 nan 8.230 nan 0.000 0.477 18 V N 5.444 125.371 119.914 0.021 0.000 2.604 18 V HA 0.985 5.105 4.120 0.001 0.000 0.305 18 V C 0.179 176.255 176.094 -0.030 0.000 1.043 18 V CA 0.815 63.113 62.300 -0.002 0.000 0.888 18 V CB 1.777 33.597 31.823 -0.006 0.000 0.995 18 V HN 1.305 nan 8.190 nan 0.000 0.429 19 G N 3.406 112.188 108.800 -0.030 0.000 2.642 19 G HA2 0.698 4.658 3.960 0.001 0.000 0.293 19 G HA3 0.698 4.658 3.960 0.001 0.000 0.293 19 G C -1.871 173.007 174.900 -0.038 0.000 1.341 19 G CA -0.461 44.604 45.100 -0.059 0.000 0.916 19 G HN 1.169 nan 8.290 nan 0.000 0.474 20 V N 0.457 120.347 119.914 -0.041 0.000 2.808 20 V HA 0.737 4.858 4.120 0.001 0.000 0.308 20 V C -1.801 174.309 176.094 0.027 0.000 1.099 20 V CA -1.036 61.273 62.300 0.016 0.000 0.920 20 V CB 1.855 33.708 31.823 0.049 0.000 1.014 20 V HN 0.764 nan 8.190 nan 0.000 0.425 21 F N 7.011 126.898 119.950 -0.104 0.000 2.334 21 F HA 0.679 5.207 4.527 0.001 0.000 0.367 21 F C 0.046 175.786 175.800 -0.100 0.000 1.115 21 F CA -0.020 57.909 58.000 -0.119 0.000 1.116 21 F CB 0.904 39.832 39.000 -0.119 0.000 1.230 21 F HN 0.646 nan 8.300 nan 0.000 0.484 22 Q N 4.933 124.435 119.800 -0.497 0.000 2.315 22 Q HA 0.356 4.696 4.340 0.001 0.000 0.273 22 Q C -0.814 174.873 176.000 -0.523 0.000 1.053 22 Q CA -1.038 54.464 55.803 -0.502 0.000 0.817 22 Q CB 1.720 30.249 28.738 -0.348 0.000 1.326 22 Q HN 0.697 nan 8.270 nan 0.000 0.423 23 H N 0.922 119.802 119.070 -0.315 0.000 2.826 23 H HA -0.183 4.374 4.556 0.001 0.000 0.306 23 H C 0.912 176.043 175.328 -0.327 0.000 1.235 23 H CA 1.292 57.197 56.048 -0.238 0.000 1.150 23 H CB -1.613 28.053 29.762 -0.159 0.000 1.409 23 H HN 1.361 nan 8.280 nan 0.000 0.420 24 G N -0.217 108.289 108.800 -0.491 0.000 2.203 24 G HA2 -0.314 3.647 3.960 0.001 0.000 0.263 24 G HA3 -0.314 3.647 3.960 0.001 0.000 0.263 24 G C 0.076 174.707 174.900 -0.448 0.000 1.012 24 G CA 0.964 45.808 45.100 -0.427 0.000 0.749 24 G HN 0.434 nan 8.290 nan 0.000 0.512 25 K N -0.467 119.504 120.400 -0.714 0.000 2.501 25 K HA 0.546 4.867 4.320 0.001 0.000 0.252 25 K C -0.165 176.216 176.600 -0.364 0.000 0.934 25 K CA -0.738 55.350 56.287 -0.332 0.000 0.797 25 K CB 2.584 34.996 32.500 -0.147 0.000 1.270 25 K HN 0.067 nan 8.250 nan 0.000 0.431 26 V N 1.931 121.728 119.914 -0.196 0.000 2.649 26 V HA 0.195 4.316 4.120 0.001 0.000 0.292 26 V C 0.063 176.031 176.094 -0.211 0.000 1.055 26 V CA -0.259 61.878 62.300 -0.273 0.000 1.023 26 V CB 1.312 32.615 31.823 -0.866 0.000 0.992 26 V HN 0.650 nan 8.190 nan 0.000 0.480 27 E N 4.418 124.521 120.200 -0.163 0.000 2.216 27 E HA 0.399 4.750 4.350 0.001 0.000 0.260 27 E C -1.141 175.356 176.600 -0.173 0.000 0.880 27 E CA -0.536 55.783 56.400 -0.135 0.000 0.765 27 E CB 0.986 30.636 29.700 -0.084 0.000 1.174 27 E HN 0.404 nan 8.360 nan 0.000 0.417 28 I N 6.187 126.673 120.570 -0.140 0.000 2.337 28 I HA 0.226 4.396 4.170 0.001 0.000 0.291 28 I C 0.404 176.395 176.117 -0.210 0.000 1.046 28 I CA -0.446 60.782 61.300 -0.120 0.000 1.324 28 I CB 0.153 38.132 38.000 -0.035 0.000 1.409 28 I HN 0.631 nan 8.210 nan 0.000 0.494 29 I N 5.616 126.030 120.570 -0.259 0.000 2.471 29 I HA 0.218 4.389 4.170 0.001 0.000 0.286 29 I C 0.911 176.911 176.117 -0.195 0.000 1.079 29 I CA -0.178 60.905 61.300 -0.363 0.000 1.398 29 I CB 0.829 38.630 38.000 -0.331 0.000 1.403 29 I HN 0.617 nan 8.210 nan 0.000 0.530 30 A N 5.820 128.530 122.820 -0.182 0.000 2.316 30 A HA 0.439 4.760 4.320 0.001 0.000 0.284 30 A C 0.039 177.593 177.584 -0.049 0.000 1.115 30 A CA -0.675 51.309 52.037 -0.088 0.000 0.812 30 A CB 0.393 19.354 19.000 -0.065 0.000 1.064 30 A HN 0.845 nan 8.150 nan 0.000 0.489 31 N N 0.495 119.177 118.700 -0.031 0.000 2.443 31 N HA 0.136 4.877 4.740 0.001 0.000 0.294 31 N C -0.070 175.437 175.510 -0.005 0.000 1.289 31 N CA -0.230 52.812 53.050 -0.013 0.000 0.966 31 N CB -0.017 38.460 38.487 -0.015 0.000 1.122 31 N HN 0.444 nan 8.380 nan 0.000 0.569 32 D N -1.231 119.167 120.400 -0.003 0.000 2.265 32 D HA -0.126 4.514 4.640 0.001 0.000 0.208 32 D C 0.643 176.938 176.300 -0.007 0.000 0.977 32 D CA 1.409 55.408 54.000 -0.001 0.000 0.871 32 D CB -0.172 40.626 40.800 -0.003 0.000 0.925 32 D HN 0.533 nan 8.370 nan 0.000 0.485 33 Q N -1.027 118.764 119.800 -0.016 0.000 2.220 33 Q HA 0.384 4.725 4.340 0.001 0.000 0.205 33 Q C 1.200 177.187 176.000 -0.022 0.000 0.865 33 Q CA 0.375 56.166 55.803 -0.021 0.000 0.960 33 Q CB 0.785 29.506 28.738 -0.030 0.000 1.097 33 Q HN 0.212 nan 8.270 nan 0.000 0.493 34 G N 0.513 109.302 108.800 -0.019 0.000 2.148 34 G HA2 -0.257 3.703 3.960 0.001 0.000 0.254 34 G HA3 -0.257 3.703 3.960 0.001 0.000 0.254 34 G C -0.253 174.626 174.900 -0.034 0.000 0.981 34 G CA -0.116 44.971 45.100 -0.022 0.000 0.670 34 G HN 0.293 nan 8.290 nan 0.000 0.528 35 N N 0.065 118.741 118.700 -0.039 0.000 2.434 35 N HA 0.365 5.106 4.740 0.001 0.000 0.272 35 N C 1.288 176.767 175.510 -0.051 0.000 1.040 35 N CA -0.418 52.602 53.050 -0.051 0.000 0.956 35 N CB 0.905 39.359 38.487 -0.056 0.000 1.108 35 N HN 0.332 nan 8.380 nan 0.000 0.481 36 R N -0.161 120.303 120.500 -0.060 0.000 2.339 36 R HA -0.003 4.337 4.340 0.001 0.000 0.199 36 R C 0.394 176.672 176.300 -0.038 0.000 1.018 36 R CA 0.587 56.654 56.100 -0.055 0.000 1.036 36 R CB -0.033 30.235 30.300 -0.054 0.000 0.899 36 R HN 0.623 nan 8.270 nan 0.000 0.473 37 T N -3.095 111.429 114.554 -0.051 0.000 2.903 37 T HA 0.430 4.781 4.350 0.001 0.000 0.299 37 T C -0.381 174.329 174.700 0.017 0.000 1.093 37 T CA -0.783 61.315 62.100 -0.003 0.000 1.002 37 T CB 2.753 71.495 68.868 -0.210 0.000 1.127 37 T HN -0.239 nan 8.240 nan 0.000 0.488 38 T N 3.700 118.314 114.554 0.099 0.000 2.848 38 T HA 0.593 4.943 4.350 0.001 0.000 0.285 38 T C -2.838 171.934 174.700 0.121 0.000 0.995 38 T CA -1.249 60.890 62.100 0.064 0.000 0.970 38 T CB 1.646 70.539 68.868 0.041 0.000 0.976 38 T HN 0.444 nan 8.240 nan 0.000 0.441 39 P HA 0.174 nan 4.420 nan 0.000 0.268 39 P C -0.284 177.147 177.300 0.218 0.000 1.204 39 P CA -0.242 62.934 63.100 0.126 0.000 0.768 39 P CB 0.347 31.965 31.700 -0.137 0.000 0.842 40 S N 2.207 118.087 115.700 0.301 0.000 3.811 40 S HA 0.176 4.647 4.470 0.001 0.000 0.205 40 S C -0.406 174.335 174.600 0.234 0.000 1.445 40 S CA 0.066 58.380 58.200 0.190 0.000 1.097 40 S CB -1.215 62.047 63.200 0.103 0.000 1.350 40 S HN 0.313 nan 8.310 nan 0.000 0.471 41 Y N 0.282 120.577 120.300 -0.008 0.000 2.409 41 Y HA 0.594 5.145 4.550 0.003 0.000 0.339 41 Y C 0.029 175.863 175.900 -0.110 0.000 1.033 41 Y CA -1.281 56.808 58.100 -0.019 0.000 1.094 41 Y CB 1.439 39.893 38.460 -0.009 0.000 1.210 41 Y HN 0.004 nan 8.280 nan 0.000 0.456 42 V N 2.645 122.521 119.914 -0.062 0.000 2.623 42 V HA 0.849 4.970 4.120 0.001 0.000 0.304 42 V C -0.617 175.270 176.094 -0.345 0.000 1.054 42 V CA -0.963 61.172 62.300 -0.274 0.000 0.882 42 V CB 1.458 33.062 31.823 -0.365 0.000 1.002 42 V HN 0.866 nan 8.190 nan 0.000 0.424 43 A N 4.339 126.878 122.820 -0.469 0.000 2.374 43 A HA 0.992 5.313 4.320 0.001 0.000 0.317 43 A C -1.404 175.777 177.584 -0.672 0.000 1.094 43 A CA -0.422 51.409 52.037 -0.342 0.000 0.765 43 A CB 1.277 20.225 19.000 -0.086 0.000 1.268 43 A HN 0.620 nan 8.150 nan 0.000 0.438 44 F N 0.838 120.751 119.950 -0.061 0.000 2.493 44 F HA 0.611 5.139 4.527 0.002 0.000 0.329 44 F C 0.912 176.787 175.800 0.125 0.000 1.126 44 F CA -0.166 57.814 58.000 -0.033 0.000 0.937 44 F CB 2.555 41.496 39.000 -0.098 0.000 1.146 44 F HN 0.728 nan 8.300 nan 0.000 0.442 45 T N -2.541 112.213 114.554 0.333 0.000 2.807 45 T HA 0.326 4.677 4.350 0.001 0.000 0.277 45 T C 0.519 175.370 174.700 0.252 0.000 1.006 45 T CA -0.686 61.559 62.100 0.243 0.000 1.006 45 T CB 1.388 70.342 68.868 0.143 0.000 1.274 45 T HN 0.333 nan 8.240 nan 0.000 0.569 46 D N 0.687 121.174 120.400 0.145 0.000 2.218 46 D HA -0.005 4.636 4.640 0.001 0.000 0.204 46 D C 2.005 178.338 176.300 0.055 0.000 0.976 46 D CA 2.104 56.156 54.000 0.087 0.000 0.853 46 D CB -0.201 40.633 40.800 0.058 0.000 0.939 46 D HN 0.831 nan 8.370 nan 0.000 0.481 47 T N -3.417 111.187 114.554 0.083 0.000 2.954 47 T HA 0.150 4.501 4.350 0.001 0.000 0.252 47 T C 0.594 175.360 174.700 0.110 0.000 0.983 47 T CA -0.326 61.809 62.100 0.059 0.000 0.941 47 T CB 0.830 69.724 68.868 0.044 0.000 1.141 47 T HN 0.310 nan 8.240 nan 0.000 0.500 48 E N 0.149 120.468 120.200 0.198 0.000 2.454 48 E HA 0.512 4.863 4.350 0.001 0.000 0.279 48 E C -1.413 175.334 176.600 0.246 0.000 1.029 48 E CA -1.355 55.186 56.400 0.236 0.000 0.831 48 E CB 1.532 31.291 29.700 0.099 0.000 1.405 48 E HN 0.103 nan 8.360 nan 0.000 0.463 49 R N 1.543 122.083 120.500 0.066 0.000 2.360 49 R HA 0.437 4.778 4.340 0.001 0.000 0.318 49 R C -1.108 175.035 176.300 -0.262 0.000 0.950 49 R CA -0.503 55.416 56.100 -0.301 0.000 0.837 49 R CB 0.702 30.752 30.300 -0.417 0.000 1.165 49 R HN 0.528 nan 8.270 nan 0.000 0.458 50 L N 5.767 126.806 121.223 -0.307 0.000 2.334 50 L HA 0.609 4.949 4.340 0.001 0.000 0.275 50 L C -0.194 176.534 176.870 -0.236 0.000 1.036 50 L CA -0.959 53.762 54.840 -0.198 0.000 0.807 50 L CB 1.725 43.709 42.059 -0.125 0.000 1.231 50 L HN 0.551 nan 8.230 nan 0.000 0.438 51 I N 0.938 121.419 120.570 -0.149 0.000 2.656 51 I HA 0.639 4.810 4.170 0.001 0.000 0.292 51 I C 0.468 176.550 176.117 -0.058 0.000 1.144 51 I CA -0.369 60.860 61.300 -0.118 0.000 1.038 51 I CB 1.915 39.842 38.000 -0.122 0.000 1.244 51 I HN 0.833 nan 8.210 nan 0.000 0.420 52 G N 4.726 113.517 108.800 -0.016 0.000 2.496 52 G HA2 -0.232 3.729 3.960 0.001 0.000 0.243 52 G HA3 -0.232 3.729 3.960 0.001 0.000 0.243 52 G C 0.313 175.179 174.900 -0.057 0.000 1.176 52 G CA 0.283 45.375 45.100 -0.013 0.000 0.940 52 G HN 0.557 nan 8.290 nan 0.000 0.573 53 D N 0.679 121.038 120.400 -0.068 0.000 2.123 53 D HA -0.022 4.619 4.640 0.001 0.000 0.196 53 D C 2.797 179.042 176.300 -0.091 0.000 0.992 53 D CA 2.414 56.357 54.000 -0.095 0.000 0.833 53 D CB -0.685 40.072 40.800 -0.072 0.000 0.954 53 D HN 0.862 nan 8.370 nan 0.000 0.455 54 A N 0.856 123.637 122.820 -0.065 0.000 1.969 54 A HA 0.021 4.342 4.320 0.001 0.000 0.218 54 A C 2.287 179.840 177.584 -0.052 0.000 1.169 54 A CA 1.901 53.905 52.037 -0.054 0.000 0.635 54 A CB -0.424 18.549 19.000 -0.045 0.000 0.810 54 A HN 0.242 nan 8.150 nan 0.000 0.445 55 A N -0.305 122.483 122.820 -0.054 0.000 1.897 55 A HA -0.087 4.233 4.320 0.001 0.000 0.215 55 A C 2.118 179.700 177.584 -0.003 0.000 1.181 55 A CA 1.742 53.767 52.037 -0.020 0.000 0.620 55 A CB -0.366 18.637 19.000 0.005 0.000 0.821 55 A HN 0.484 nan 8.150 nan 0.000 0.443 56 K N -0.369 119.952 120.400 -0.132 0.000 2.217 56 K HA -0.113 4.208 4.320 0.001 0.000 0.202 56 K C 1.351 177.852 176.600 -0.164 0.000 1.051 56 K CA 1.121 57.222 56.287 -0.310 0.000 0.952 56 K CB -0.124 31.978 32.500 -0.664 0.000 0.736 56 K HN 0.372 nan 8.250 nan 0.000 0.453 57 N N 1.440 120.074 118.700 -0.111 0.000 2.289 57 N HA -0.162 4.579 4.740 0.001 0.000 0.184 57 N C 0.986 176.477 175.510 -0.031 0.000 1.016 57 N CA 1.102 54.110 53.050 -0.070 0.000 0.872 57 N CB 0.043 38.497 38.487 -0.055 0.000 0.973 57 N HN 0.426 nan 8.380 nan 0.000 0.433 58 Q N -0.428 119.367 119.800 -0.009 0.000 2.189 58 Q HA 0.249 4.590 4.340 0.001 0.000 0.221 58 Q C 1.202 177.235 176.000 0.056 0.000 0.848 58 Q CA -0.090 55.726 55.803 0.022 0.000 1.007 58 Q CB -0.029 28.724 28.738 0.024 0.000 1.116 58 Q HN 0.001 nan 8.270 nan 0.000 0.481 59 V N 0.309 120.263 119.914 0.066 0.000 2.343 59 V HA -0.218 3.903 4.120 0.001 0.000 0.247 59 V C 2.045 178.206 176.094 0.112 0.000 1.051 59 V CA 2.223 64.599 62.300 0.126 0.000 1.036 59 V CB -0.568 31.348 31.823 0.155 0.000 0.654 59 V HN 0.550 nan 8.190 nan 0.000 0.451 60 A N 0.958 123.822 122.820 0.072 0.000 1.940 60 A HA -0.237 4.084 4.320 0.001 0.000 0.219 60 A C 2.273 179.898 177.584 0.069 0.000 1.176 60 A CA 2.486 54.563 52.037 0.067 0.000 0.631 60 A CB -0.590 18.434 19.000 0.040 0.000 0.814 60 A HN 0.835 nan 8.150 nan 0.000 0.446 61 M N -2.783 116.855 119.600 0.062 0.000 2.506 61 M HA 0.182 4.662 4.480 0.001 0.000 0.260 61 M C 0.609 176.956 176.300 0.079 0.000 1.104 61 M CA 1.798 57.135 55.300 0.061 0.000 1.112 61 M CB 0.003 32.632 32.600 0.048 0.000 1.401 61 M HN 0.240 nan 8.290 nan 0.000 0.473 62 N N 1.123 119.882 118.700 0.097 0.000 2.646 62 N HA 0.278 5.019 4.740 0.001 0.000 0.303 62 N C -2.146 173.457 175.510 0.156 0.000 1.921 62 N CA -1.760 51.361 53.050 0.119 0.000 0.872 62 N CB 0.575 39.130 38.487 0.112 0.000 1.327 62 N HN 0.023 nan 8.380 nan 0.000 0.492 63 P HA -0.182 nan 4.420 nan 0.000 0.215 63 P C 1.134 178.586 177.300 0.253 0.000 1.157 63 P CA 1.651 64.879 63.100 0.214 0.000 0.874 63 P CB -0.119 31.689 31.700 0.181 0.000 0.790 64 T N -4.319 110.358 114.554 0.205 0.000 3.113 64 T HA 0.035 4.385 4.350 0.001 0.000 0.263 64 T C 1.221 176.061 174.700 0.233 0.000 1.143 64 T CA 0.580 62.810 62.100 0.216 0.000 1.090 64 T CB -0.832 68.129 68.868 0.156 0.000 0.922 64 T HN 0.018 nan 8.240 nan 0.000 0.521 65 N N 0.845 119.679 118.700 0.224 0.000 2.235 65 N HA 0.136 4.877 4.740 0.001 0.000 0.231 65 N C -0.750 174.911 175.510 0.253 0.000 1.177 65 N CA -0.034 53.159 53.050 0.239 0.000 0.874 65 N CB 1.317 39.949 38.487 0.242 0.000 1.097 65 N HN 0.326 nan 8.380 nan 0.000 0.518 66 T N 1.113 115.803 114.554 0.228 0.000 2.821 66 T HA 0.354 4.704 4.350 0.001 0.000 0.307 66 T C 0.271 175.023 174.700 0.086 0.000 1.034 66 T CA -0.331 61.881 62.100 0.187 0.000 0.953 66 T CB 1.992 71.020 68.868 0.268 0.000 0.968 66 T HN -0.258 nan 8.240 nan 0.000 0.462 67 V N 5.634 125.425 119.914 -0.205 0.000 2.567 67 V HA 0.772 4.892 4.120 0.001 0.000 0.289 67 V C -0.263 175.499 176.094 -0.553 0.000 1.049 67 V CA -0.568 61.253 62.300 -0.798 0.000 0.969 67 V CB 0.441 31.783 31.823 -0.802 0.000 0.995 67 V HN 0.865 nan 8.190 nan 0.000 0.471 68 F N 0.350 119.817 119.950 -0.805 0.000 2.741 68 F HA 0.684 5.213 4.527 0.003 0.000 0.313 68 F C -0.086 175.467 175.800 -0.412 0.000 1.153 68 F CA -1.257 56.336 58.000 -0.678 0.000 0.931 68 F CB 1.242 39.548 39.000 -1.156 0.000 1.335 68 F HN 0.411 nan 8.300 nan 0.000 0.460 69 D N -0.095 120.286 120.400 -0.032 0.000 3.076 69 D HA -0.206 4.435 4.640 0.001 0.000 0.218 69 D C 1.364 177.611 176.300 -0.089 0.000 1.156 69 D CA 1.147 55.176 54.000 0.048 0.000 0.921 69 D CB -1.208 39.749 40.800 0.262 0.000 1.113 69 D HN 0.953 nan 8.370 nan 0.000 0.418 70 A N 0.330 123.034 122.820 -0.194 0.000 1.948 70 A HA -0.264 4.057 4.320 0.001 0.000 0.220 70 A C 2.050 179.633 177.584 -0.001 0.000 1.177 70 A CA 2.237 54.177 52.037 -0.161 0.000 0.636 70 A CB -0.367 18.534 19.000 -0.166 0.000 0.815 70 A HN 0.365 nan 8.150 nan 0.000 0.449 71 K N -0.288 120.141 120.400 0.049 0.000 2.218 71 K HA -0.156 4.164 4.320 0.001 0.000 0.205 71 K C 1.972 178.690 176.600 0.197 0.000 1.046 71 K CA 1.405 57.772 56.287 0.134 0.000 0.933 71 K CB -0.154 32.419 32.500 0.123 0.000 0.728 71 K HN 0.485 nan 8.250 nan 0.000 0.454 72 R N -0.012 120.610 120.500 0.203 0.000 2.280 72 R HA -0.002 4.339 4.340 0.001 0.000 0.207 72 R C 1.657 178.107 176.300 0.250 0.000 1.043 72 R CA 0.568 56.823 56.100 0.259 0.000 1.006 72 R CB 0.068 30.588 30.300 0.367 0.000 0.885 72 R HN 0.250 nan 8.270 nan 0.000 0.467 73 L N 0.181 121.524 121.223 0.200 0.000 2.556 73 L HA 0.203 4.544 4.340 0.001 0.000 0.226 73 L C 0.638 177.569 176.870 0.102 0.000 1.089 73 L CA -0.231 54.713 54.840 0.172 0.000 0.864 73 L CB 0.273 42.427 42.059 0.158 0.000 1.067 73 L HN 0.062 nan 8.230 nan 0.000 0.477 74 I N 1.536 122.150 120.570 0.073 0.000 2.742 74 I HA -0.051 4.120 4.170 0.001 0.000 0.287 74 I C 1.401 177.449 176.117 -0.116 0.000 1.186 74 I CA 0.969 62.258 61.300 -0.020 0.000 1.417 74 I CB 0.156 38.139 38.000 -0.029 0.000 1.377 74 I HN 0.405 nan 8.210 nan 0.000 0.556 75 G N 4.933 113.670 108.800 -0.106 0.000 2.148 75 G HA2 -0.224 3.736 3.960 0.001 0.000 0.254 75 G HA3 -0.224 3.736 3.960 0.001 0.000 0.254 75 G C 0.330 175.203 174.900 -0.045 0.000 0.981 75 G CA -0.381 44.648 45.100 -0.118 0.000 0.670 75 G HN 0.517 nan 8.290 nan 0.000 0.528 76 R N -0.117 120.388 120.500 0.008 0.000 2.598 76 R HA 0.599 4.940 4.340 0.001 0.000 0.279 76 R C 0.662 177.003 176.300 0.069 0.000 0.984 76 R CA -0.747 55.377 56.100 0.041 0.000 0.999 76 R CB 0.787 31.130 30.300 0.072 0.000 1.114 76 R HN 0.334 nan 8.270 nan 0.000 0.493 77 R N 0.807 121.347 120.500 0.067 0.000 2.457 77 R HA 0.153 4.494 4.340 0.001 0.000 0.284 77 R C 1.124 177.510 176.300 0.144 0.000 1.024 77 R CA -0.362 55.800 56.100 0.103 0.000 1.025 77 R CB 0.605 30.951 30.300 0.076 0.000 1.063 77 R HN 0.509 nan 8.270 nan 0.000 0.493 78 F N 2.443 122.423 119.950 0.051 0.000 2.126 78 F HA -0.246 4.282 4.527 0.001 0.000 0.299 78 F C 1.574 177.396 175.800 0.036 0.000 1.096 78 F CA 2.204 60.237 58.000 0.055 0.000 1.255 78 F CB 0.070 39.099 39.000 0.049 0.000 0.997 78 F HN 0.642 nan 8.300 nan 0.000 0.479 79 D N -1.252 119.237 120.400 0.148 0.000 2.336 79 D HA -0.044 4.597 4.640 0.001 0.000 0.229 79 D C -0.065 176.210 176.300 -0.041 0.000 1.061 79 D CA 0.015 54.030 54.000 0.024 0.000 0.875 79 D CB -1.052 39.820 40.800 0.120 0.000 0.904 79 D HN 0.130 nan 8.370 nan 0.000 0.525 80 D N 0.474 120.850 120.400 -0.041 0.000 2.443 80 D HA 0.177 4.818 4.640 0.001 0.000 0.239 80 D C 1.350 177.602 176.300 -0.080 0.000 1.136 80 D CA 0.233 54.210 54.000 -0.038 0.000 0.879 80 D CB 1.406 42.197 40.800 -0.014 0.000 1.195 80 D HN 0.155 nan 8.370 nan 0.000 0.443 81 A N 2.649 125.430 122.820 -0.066 0.000 1.940 81 A HA -0.178 4.142 4.320 0.001 0.000 0.219 81 A C 2.124 179.645 177.584 -0.105 0.000 1.176 81 A CA 1.364 53.349 52.037 -0.087 0.000 0.631 81 A CB -0.535 18.424 19.000 -0.067 0.000 0.814 81 A HN 0.466 nan 8.150 nan 0.000 0.446 82 V N -0.460 119.413 119.914 -0.068 0.000 2.515 82 V HA -0.146 3.975 4.120 0.001 0.000 0.250 82 V C 2.344 178.385 176.094 -0.090 0.000 1.058 82 V CA 2.108 64.380 62.300 -0.048 0.000 1.064 82 V CB -0.231 31.619 31.823 0.045 0.000 0.675 82 V HN 0.330 nan 8.190 nan 0.000 0.461 83 V N -0.056 119.799 119.914 -0.098 0.000 2.307 83 V HA -0.193 3.927 4.120 0.001 0.000 0.245 83 V C 2.639 178.568 176.094 -0.275 0.000 1.045 83 V CA 1.989 64.211 62.300 -0.130 0.000 1.024 83 V CB -0.690 31.067 31.823 -0.110 0.000 0.651 83 V HN 0.509 nan 8.190 nan 0.000 0.449 84 Q N -0.325 119.296 119.800 -0.298 0.000 2.124 84 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 84 Q C 2.564 178.373 176.000 -0.319 0.000 0.977 84 Q CA 1.955 57.564 55.803 -0.323 0.000 0.850 84 Q CB -0.657 27.922 28.738 -0.265 0.000 0.901 84 Q HN 0.634 nan 8.270 nan 0.000 0.429 85 S N 0.801 116.323 115.700 -0.297 0.000 2.357 85 S HA -0.131 4.340 4.470 0.001 0.000 0.221 85 S C 1.367 175.675 174.600 -0.487 0.000 1.031 85 S CA 1.164 59.164 58.200 -0.333 0.000 0.982 85 S CB -0.017 63.027 63.200 -0.260 0.000 0.853 85 S HN 0.206 nan 8.310 nan 0.000 0.458 86 D N 1.115 121.208 120.400 -0.512 0.000 2.144 86 D HA -0.063 4.578 4.640 0.001 0.000 0.199 86 D C 1.910 177.379 176.300 -1.386 0.000 0.984 86 D CA 1.051 54.522 54.000 -0.882 0.000 0.834 86 D CB -0.378 39.818 40.800 -1.006 0.000 0.955 86 D HN 0.452 nan 8.370 nan 0.000 0.465 87 M N 0.148 119.196 119.600 -0.920 0.000 2.267 87 M HA -0.170 4.310 4.480 0.001 0.000 0.263 87 M C 1.824 177.849 176.300 -0.457 0.000 1.063 87 M CA 1.296 56.289 55.300 -0.512 0.000 1.090 87 M CB -0.031 32.428 32.600 -0.234 0.000 1.392 87 M HN -0.090 nan 8.290 nan 0.000 0.422 88 K N -0.933 119.119 120.400 -0.581 0.000 2.288 88 K HA -0.091 4.230 4.320 0.001 0.000 0.201 88 K C 1.166 177.465 176.600 -0.503 0.000 1.048 88 K CA 0.685 56.661 56.287 -0.518 0.000 0.956 88 K CB -0.023 32.129 32.500 -0.579 0.000 0.746 88 K HN 0.476 nan 8.250 nan 0.000 0.461 89 H N -1.529 117.339 119.070 -0.337 0.000 2.551 89 H HA 0.072 4.628 4.556 0.001 0.000 0.271 89 H C -0.265 175.030 175.328 -0.055 0.000 0.984 89 H CA 0.070 56.003 56.048 -0.192 0.000 1.164 89 H CB 0.219 29.860 29.762 -0.202 0.000 1.437 89 H HN 0.084 nan 8.280 nan 0.000 0.550 90 W N 1.752 122.929 121.300 -0.205 0.000 2.429 90 W HA 0.293 4.953 4.660 0.000 0.000 0.314 90 W C -1.845 174.413 176.519 -0.435 0.000 1.062 90 W CA -2.868 54.162 57.345 -0.525 0.000 1.211 90 W CB 0.961 29.669 29.460 -1.252 0.000 1.305 90 W HN -0.016 nan 8.180 nan 0.000 0.476 91 P HA -0.097 nan 4.420 nan 0.000 0.222 91 P C 0.293 177.629 177.300 0.060 0.000 1.153 91 P CA 0.965 64.119 63.100 0.090 0.000 0.798 91 P CB 0.063 31.906 31.700 0.238 0.000 0.796 92 F N -1.807 118.198 119.950 0.093 0.000 2.403 92 F HA 0.425 4.952 4.527 0.000 0.000 0.320 92 F C 0.565 176.400 175.800 0.059 0.000 1.176 92 F CA -1.591 56.430 58.000 0.036 0.000 1.206 92 F CB -0.140 38.823 39.000 -0.062 0.000 1.235 92 F HN -0.319 nan 8.300 nan 0.000 0.565 93 M N 2.278 122.034 119.600 0.260 0.000 2.216 93 M HA 0.511 4.992 4.480 0.001 0.000 0.356 93 M C -1.402 175.045 176.300 0.245 0.000 1.205 93 M CA -0.517 54.890 55.300 0.178 0.000 1.122 93 M CB 1.218 33.892 32.600 0.122 0.000 1.571 93 M HN 0.545 nan 8.290 nan 0.000 0.464 94 V N 5.484 125.538 119.914 0.234 0.000 2.540 94 V HA 0.596 4.717 4.120 0.001 0.000 0.302 94 V C -0.441 175.855 176.094 0.336 0.000 1.035 94 V CA -0.735 61.745 62.300 0.299 0.000 0.873 94 V CB 1.743 33.787 31.823 0.369 0.000 0.992 94 V HN 0.737 nan 8.190 nan 0.000 0.428 95 V N 1.463 121.505 119.914 0.214 0.000 3.113 95 V HA 0.722 4.842 4.120 0.001 0.000 0.316 95 V C -0.409 175.535 176.094 -0.249 0.000 1.125 95 V CA -0.935 61.364 62.300 -0.001 0.000 1.026 95 V CB 2.274 34.045 31.823 -0.088 0.000 1.080 95 V HN 0.719 nan 8.190 nan 0.000 0.444 96 N N 2.015 120.239 118.700 -0.794 0.000 2.485 96 N HA 0.246 4.987 4.740 0.001 0.000 0.243 96 N C -1.147 174.155 175.510 -0.348 0.000 0.987 96 N CA -0.072 52.457 53.050 -0.870 0.000 0.940 96 N CB 0.791 38.388 38.487 -1.483 0.000 1.122 96 N HN 0.908 nan 8.380 nan 0.000 0.509 97 D N 3.366 123.677 120.400 -0.148 0.000 2.485 97 D HA 0.298 4.939 4.640 0.001 0.000 0.221 97 D C -0.134 176.168 176.300 0.004 0.000 1.112 97 D CA -0.229 53.730 54.000 -0.068 0.000 0.911 97 D CB 0.167 40.942 40.800 -0.042 0.000 1.019 97 D HN 0.670 nan 8.370 nan 0.000 0.516 98 A N 2.971 125.771 122.820 -0.033 0.000 2.739 98 A HA -0.043 4.278 4.320 0.001 0.000 0.296 98 A C 1.489 179.084 177.584 0.019 0.000 1.488 98 A CA 1.593 53.626 52.037 -0.005 0.000 0.746 98 A CB -1.903 17.106 19.000 0.015 0.000 1.047 98 A HN 1.414 nan 8.150 nan 0.000 0.477 99 G N -1.980 106.829 108.800 0.015 0.000 2.268 99 G HA2 -0.255 3.705 3.960 0.001 0.000 0.240 99 G HA3 -0.255 3.705 3.960 0.001 0.000 0.240 99 G C 0.207 175.184 174.900 0.129 0.000 1.010 99 G CA 0.677 45.819 45.100 0.070 0.000 0.618 99 G HN 1.302 nan 8.290 nan 0.000 0.516 100 R N 1.763 122.341 120.500 0.131 0.000 2.407 100 R HA 0.499 4.840 4.340 0.001 0.000 0.303 100 R C -2.496 173.953 176.300 0.248 0.000 0.981 100 R CA -1.714 54.504 56.100 0.196 0.000 0.905 100 R CB 1.929 32.359 30.300 0.216 0.000 1.099 100 R HN 0.193 nan 8.270 nan 0.000 0.459 101 P HA 0.161 nan 4.420 nan 0.000 0.278 101 P C -1.222 176.219 177.300 0.235 0.000 1.238 101 P CA -0.301 63.016 63.100 0.362 0.000 0.794 101 P CB 1.170 33.089 31.700 0.366 0.000 0.955 102 K N 1.128 121.614 120.400 0.143 0.000 2.468 102 K HA 0.377 4.698 4.320 0.001 0.000 0.252 102 K C -0.510 176.113 176.600 0.038 0.000 0.932 102 K CA -1.124 55.164 56.287 0.001 0.000 0.794 102 K CB 2.578 34.943 32.500 -0.226 0.000 1.241 102 K HN 0.291 nan 8.250 nan 0.000 0.428 103 V N -0.045 119.881 119.914 0.021 0.000 2.583 103 V HA 0.328 4.449 4.120 0.001 0.000 0.287 103 V C -0.321 175.770 176.094 -0.005 0.000 1.051 103 V CA -0.432 61.891 62.300 0.039 0.000 1.010 103 V CB 1.192 32.935 31.823 -0.133 0.000 0.988 103 V HN 0.854 nan 8.190 nan 0.000 0.478 104 Q N 3.440 123.257 119.800 0.027 0.000 2.333 104 Q HA 0.775 5.116 4.340 0.001 0.000 0.267 104 Q C -0.912 175.082 176.000 -0.010 0.000 1.012 104 Q CA -0.633 55.145 55.803 -0.042 0.000 0.824 104 Q CB 2.168 30.884 28.738 -0.038 0.000 1.290 104 Q HN 1.196 nan 8.270 nan 0.000 0.449 105 V N -0.295 119.572 119.914 -0.079 0.000 3.182 105 V HA 0.640 4.761 4.120 0.001 0.000 0.308 105 V C -1.279 174.800 176.094 -0.025 0.000 1.240 105 V CA -1.032 61.246 62.300 -0.036 0.000 1.063 105 V CB 2.201 33.962 31.823 -0.103 0.000 1.076 105 V HN 0.713 nan 8.190 nan 0.000 0.446 106 E N 1.237 121.475 120.200 0.064 0.000 2.191 106 E HA 0.532 4.882 4.350 0.001 0.000 0.278 106 E C -1.864 174.873 176.600 0.229 0.000 0.972 106 E CA -0.231 56.231 56.400 0.103 0.000 0.804 106 E CB 2.034 31.796 29.700 0.103 0.000 1.110 106 E HN 0.775 nan 8.360 nan 0.000 0.394 107 Y N 1.686 122.017 120.300 0.052 0.000 2.361 107 Y HA 0.170 4.721 4.550 0.001 0.000 0.328 107 Y C -0.203 175.756 175.900 0.098 0.000 1.044 107 Y CA -1.429 56.753 58.100 0.137 0.000 1.085 107 Y CB 0.771 39.326 38.460 0.159 0.000 1.194 107 Y HN 0.580 nan 8.280 nan 0.000 0.438 108 K N 4.586 124.970 120.400 -0.027 0.000 3.077 108 K HA -0.218 4.103 4.320 0.001 0.000 0.264 108 K C 0.927 177.484 176.600 -0.073 0.000 1.008 108 K CA 1.145 57.335 56.287 -0.161 0.000 0.740 108 K CB -1.483 30.758 32.500 -0.432 0.000 1.273 108 K HN 1.437 nan 8.250 nan 0.000 0.477 109 G N -0.506 108.297 108.800 0.005 0.000 2.184 109 G HA2 -0.334 3.627 3.960 0.001 0.000 0.264 109 G HA3 -0.334 3.627 3.960 0.001 0.000 0.264 109 G C -0.178 174.723 174.900 0.002 0.000 0.975 109 G CA 0.852 45.956 45.100 0.008 0.000 0.642 109 G HN 0.507 nan 8.290 nan 0.000 0.536 110 E N 0.295 120.495 120.200 -0.000 0.000 2.207 110 E HA 0.531 4.882 4.350 0.001 0.000 0.270 110 E C -0.451 176.154 176.600 0.009 0.000 0.927 110 E CA -0.570 55.826 56.400 -0.007 0.000 0.799 110 E CB 1.304 30.986 29.700 -0.030 0.000 1.172 110 E HN 0.076 nan 8.360 nan 0.000 0.404 111 T N 3.712 118.252 114.554 -0.024 0.000 2.761 111 T HA 0.212 4.563 4.350 0.001 0.000 0.296 111 T C -0.202 174.431 174.700 -0.112 0.000 0.934 111 T CA -0.382 61.688 62.100 -0.050 0.000 1.091 111 T CB 0.225 69.059 68.868 -0.055 0.000 0.896 111 T HN 0.084 nan 8.240 nan 0.000 0.515 112 K N 2.241 122.539 120.400 -0.171 0.000 2.375 112 K HA 0.630 4.950 4.320 0.001 0.000 0.249 112 K C -0.437 175.855 176.600 -0.514 0.000 0.942 112 K CA -0.786 55.278 56.287 -0.371 0.000 0.806 112 K CB 2.277 34.551 32.500 -0.376 0.000 1.227 112 K HN 0.680 nan 8.250 nan 0.000 0.430 113 S N 1.035 116.302 115.700 -0.722 0.000 2.526 113 S HA 0.811 5.281 4.470 0.001 0.000 0.293 113 S C -0.865 173.192 174.600 -0.904 0.000 1.092 113 S CA -0.760 57.080 58.200 -0.599 0.000 0.980 113 S CB 0.698 63.662 63.200 -0.393 0.000 1.048 113 S HN 0.350 nan 8.310 nan 0.000 0.483 114 F N 0.719 120.495 119.950 -0.290 0.000 2.565 114 F HA 0.485 5.013 4.527 0.001 0.000 0.313 114 F C -0.328 175.335 175.800 -0.228 0.000 1.091 114 F CA -1.081 56.770 58.000 -0.250 0.000 0.915 114 F CB 1.234 40.133 39.000 -0.167 0.000 1.208 114 F HN 0.613 nan 8.300 nan 0.000 0.453 115 Y N 3.333 123.711 120.300 0.129 0.000 2.379 115 Y HA 0.109 4.660 4.550 0.001 0.000 0.337 115 Y C -1.145 174.793 175.900 0.063 0.000 1.238 115 Y CA -1.189 56.953 58.100 0.071 0.000 1.405 115 Y CB 0.400 38.889 38.460 0.047 0.000 1.310 115 Y HN 0.381 nan 8.280 nan 0.000 0.569 116 P HA -0.242 nan 4.420 nan 0.000 0.216 116 P C 0.806 178.153 177.300 0.078 0.000 1.150 116 P CA 1.933 65.090 63.100 0.096 0.000 0.837 116 P CB 0.196 31.947 31.700 0.086 0.000 0.786 117 E N 0.933 121.194 120.200 0.102 0.000 2.274 117 E HA -0.166 4.185 4.350 0.001 0.000 0.194 117 E C 1.587 178.230 176.600 0.072 0.000 0.996 117 E CA 0.937 57.376 56.400 0.066 0.000 0.840 117 E CB -0.763 28.960 29.700 0.039 0.000 0.772 117 E HN 0.394 nan 8.360 nan 0.000 0.491 118 E N 0.995 121.270 120.200 0.124 0.000 2.107 118 E HA -0.066 4.285 4.350 0.001 0.000 0.191 118 E C 2.296 178.902 176.600 0.010 0.000 0.982 118 E CA 1.082 57.550 56.400 0.113 0.000 0.809 118 E CB 0.050 29.893 29.700 0.239 0.000 0.756 118 E HN 0.093 nan 8.360 nan 0.000 0.459 119 V N 1.234 121.134 119.914 -0.022 0.000 2.427 119 V HA -0.223 3.898 4.120 0.001 0.000 0.248 119 V C 2.235 178.282 176.094 -0.079 0.000 1.051 119 V CA 1.767 63.999 62.300 -0.113 0.000 1.048 119 V CB -0.338 31.399 31.823 -0.142 0.000 0.666 119 V HN 0.188 nan 8.190 nan 0.000 0.456 120 S N -0.442 115.238 115.700 -0.032 0.000 2.383 120 S HA -0.194 4.277 4.470 0.001 0.000 0.227 120 S C 2.213 176.804 174.600 -0.015 0.000 1.026 120 S CA 1.619 59.810 58.200 -0.016 0.000 0.981 120 S CB -0.338 62.871 63.200 0.015 0.000 0.818 120 S HN 0.575 nan 8.310 nan 0.000 0.472 121 S N 1.165 116.860 115.700 -0.008 0.000 2.382 121 S HA -0.023 4.448 4.470 0.001 0.000 0.228 121 S C 1.855 176.440 174.600 -0.025 0.000 1.027 121 S CA 1.041 59.239 58.200 -0.004 0.000 0.991 121 S CB -0.326 62.883 63.200 0.015 0.000 0.823 121 S HN 0.446 nan 8.310 nan 0.000 0.469 122 M N 0.220 119.787 119.600 -0.055 0.000 2.175 122 M HA -0.048 4.433 4.480 0.001 0.000 0.264 122 M C 2.054 178.312 176.300 -0.070 0.000 1.063 122 M CA 1.111 56.361 55.300 -0.084 0.000 1.119 122 M CB -0.409 32.098 32.600 -0.155 0.000 1.377 122 M HN 0.184 nan 8.290 nan 0.000 0.415 123 V N 0.761 120.640 119.914 -0.059 0.000 2.427 123 V HA -0.220 3.901 4.120 0.001 0.000 0.248 123 V C 2.262 178.344 176.094 -0.021 0.000 1.051 123 V CA 1.472 63.750 62.300 -0.037 0.000 1.048 123 V CB -0.606 31.203 31.823 -0.024 0.000 0.666 123 V HN 0.460 nan 8.190 nan 0.000 0.456 124 L N -0.426 120.787 121.223 -0.017 0.000 2.131 124 L HA -0.163 4.177 4.340 0.001 0.000 0.210 124 L C 2.602 179.467 176.870 -0.009 0.000 1.092 124 L CA 1.698 56.532 54.840 -0.009 0.000 0.759 124 L CB -0.881 41.175 42.059 -0.004 0.000 0.903 124 L HN 0.341 nan 8.230 nan 0.000 0.435 125 T N -0.569 113.976 114.554 -0.015 0.000 2.708 125 T HA -0.205 4.145 4.350 0.001 0.000 0.266 125 T C 1.910 176.602 174.700 -0.013 0.000 1.037 125 T CA 1.569 63.661 62.100 -0.013 0.000 1.146 125 T CB -0.055 68.801 68.868 -0.020 0.000 0.865 125 T HN 0.112 nan 8.240 nan 0.000 0.435 126 K N 1.257 121.644 120.400 -0.022 0.000 2.026 126 K HA -0.017 4.303 4.320 0.001 0.000 0.208 126 K C 2.069 178.665 176.600 -0.006 0.000 1.048 126 K CA 1.465 57.741 56.287 -0.018 0.000 0.929 126 K CB -0.453 32.031 32.500 -0.026 0.000 0.713 126 K HN 0.135 nan 8.250 nan 0.000 0.439 127 M N 1.119 120.718 119.600 -0.002 0.000 2.159 127 M HA -0.078 4.403 4.480 0.001 0.000 0.263 127 M C 2.095 178.399 176.300 0.007 0.000 1.063 127 M CA 1.644 56.947 55.300 0.004 0.000 1.110 127 M CB -1.037 31.565 32.600 0.005 0.000 1.374 127 M HN 0.279 nan 8.290 nan 0.000 0.411 128 K N 0.796 121.200 120.400 0.005 0.000 2.026 128 K HA -0.181 4.140 4.320 0.001 0.000 0.208 128 K C 1.766 178.375 176.600 0.015 0.000 1.048 128 K CA 1.611 57.904 56.287 0.010 0.000 0.929 128 K CB -0.002 32.502 32.500 0.007 0.000 0.713 128 K HN 0.378 nan 8.250 nan 0.000 0.439 129 E N 0.480 120.686 120.200 0.011 0.000 2.153 129 E HA -0.155 4.195 4.350 0.001 0.000 0.194 129 E C 2.057 178.670 176.600 0.023 0.000 0.988 129 E CA 1.193 57.601 56.400 0.014 0.000 0.811 129 E CB -0.056 29.647 29.700 0.005 0.000 0.746 129 E HN 0.369 nan 8.360 nan 0.000 0.466 130 I N 0.989 121.571 120.570 0.020 0.000 2.179 130 I HA -0.272 3.899 4.170 0.001 0.000 0.242 130 I C 2.543 178.693 176.117 0.053 0.000 1.088 130 I CA 0.932 62.248 61.300 0.027 0.000 1.357 130 I CB -0.311 37.695 38.000 0.009 0.000 1.051 130 I HN 0.098 nan 8.210 nan 0.000 0.409 131 A N 0.618 123.467 122.820 0.048 0.000 1.883 131 A HA -0.242 4.078 4.320 0.001 0.000 0.217 131 A C 2.194 179.845 177.584 0.111 0.000 1.186 131 A CA 1.828 53.914 52.037 0.081 0.000 0.624 131 A CB -0.663 18.368 19.000 0.052 0.000 0.822 131 A HN 0.462 nan 8.150 nan 0.000 0.444 132 E N -0.246 119.994 120.200 0.066 0.000 2.077 132 E HA -0.129 4.222 4.350 0.001 0.000 0.193 132 E C 2.263 178.894 176.600 0.051 0.000 0.989 132 E CA 0.931 57.360 56.400 0.049 0.000 0.800 132 E CB -0.325 29.392 29.700 0.028 0.000 0.746 132 E HN 0.626 nan 8.360 nan 0.000 0.452 133 A N 0.720 123.577 122.820 0.062 0.000 1.972 133 A HA -0.211 4.109 4.320 0.001 0.000 0.219 133 A C 1.979 179.615 177.584 0.086 0.000 1.169 133 A CA 1.329 53.401 52.037 0.058 0.000 0.635 133 A CB -0.542 18.492 19.000 0.057 0.000 0.810 133 A HN 0.412 nan 8.150 nan 0.000 0.446 134 Y N -0.105 120.191 120.300 -0.007 0.000 2.269 134 Y HA 0.110 4.660 4.550 0.001 0.000 0.294 134 Y C 1.780 177.676 175.900 -0.007 0.000 1.120 134 Y CA 1.384 59.479 58.100 -0.007 0.000 1.159 134 Y CB -0.126 38.329 38.460 -0.008 0.000 1.024 134 Y HN 0.163 nan 8.280 nan 0.000 0.532 135 L N -0.514 120.684 121.223 -0.042 0.000 2.240 135 L HA 0.126 4.467 4.340 0.001 0.000 0.211 135 L C 1.900 178.703 176.870 -0.112 0.000 1.106 135 L CA 0.924 55.689 54.840 -0.124 0.000 0.793 135 L CB -0.715 41.351 42.059 0.011 0.000 0.927 135 L HN 0.476 nan 8.230 nan 0.000 0.446 136 G N 0.600 109.360 108.800 -0.065 0.000 2.153 136 G HA2 -0.279 3.681 3.960 0.001 0.000 0.252 136 G HA3 -0.279 3.681 3.960 0.001 0.000 0.252 136 G C 0.176 175.057 174.900 -0.032 0.000 0.994 136 G CA 0.497 45.566 45.100 -0.051 0.000 0.698 136 G HN 0.405 nan 8.290 nan 0.000 0.521 137 K N -0.829 119.559 120.400 -0.020 0.000 2.466 137 K HA 0.598 4.918 4.320 0.001 0.000 0.260 137 K C -0.374 176.226 176.600 -0.000 0.000 1.011 137 K CA -0.810 55.470 56.287 -0.012 0.000 0.871 137 K CB 1.244 33.736 32.500 -0.014 0.000 1.404 137 K HN 0.016 nan 8.250 nan 0.000 0.450 138 T N 1.390 115.944 114.554 0.001 0.000 2.851 138 T HA 0.167 4.518 4.350 0.001 0.000 0.298 138 T C -0.243 174.462 174.700 0.008 0.000 0.977 138 T CA -0.394 61.709 62.100 0.005 0.000 1.126 138 T CB 0.485 69.355 68.868 0.004 0.000 0.916 138 T HN 0.139 nan 8.240 nan 0.000 0.529 139 V N 3.714 123.635 119.914 0.013 0.000 2.370 139 V HA 0.402 4.523 4.120 0.001 0.000 0.279 139 V C 1.021 177.122 176.094 0.011 0.000 1.029 139 V CA -0.212 62.096 62.300 0.015 0.000 0.870 139 V CB 1.407 33.243 31.823 0.022 0.000 0.984 139 V HN 1.111 nan 8.190 nan 0.000 0.451 140 T N 3.033 117.592 114.554 0.009 0.000 3.057 140 T HA 0.174 4.525 4.350 0.001 0.000 0.254 140 T C 0.696 175.400 174.700 0.006 0.000 0.965 140 T CA 0.024 62.128 62.100 0.007 0.000 0.978 140 T CB 0.180 69.051 68.868 0.006 0.000 1.169 140 T HN 0.553 nan 8.240 nan 0.000 0.489 141 N N 2.003 120.706 118.700 0.006 0.000 2.498 141 N HA 0.669 5.410 4.740 0.001 0.000 0.287 141 N C -0.755 174.757 175.510 0.003 0.000 1.097 141 N CA 0.022 53.074 53.050 0.004 0.000 0.973 141 N CB 1.699 40.188 38.487 0.003 0.000 1.153 141 N HN 0.544 nan 8.380 nan 0.000 0.472 142 A N 0.965 123.785 122.820 -0.000 0.000 2.612 142 A HA 0.568 4.889 4.320 0.001 0.000 0.293 142 A C -1.352 176.227 177.584 -0.009 0.000 1.075 142 A CA -0.587 51.448 52.037 -0.003 0.000 0.680 142 A CB 1.160 20.159 19.000 -0.001 0.000 1.279 142 A HN 0.315 nan 8.150 nan 0.000 0.411 143 V N 1.057 120.962 119.914 -0.015 0.000 2.448 143 V HA 0.591 4.712 4.120 0.001 0.000 0.295 143 V C -0.552 175.526 176.094 -0.027 0.000 1.025 143 V CA -0.432 61.853 62.300 -0.024 0.000 0.859 143 V CB 1.556 33.359 31.823 -0.033 0.000 0.988 143 V HN 0.754 nan 8.190 nan 0.000 0.431 144 V N 3.819 123.716 119.914 -0.029 0.000 2.555 144 V HA 0.611 4.732 4.120 0.001 0.000 0.302 144 V C 0.293 176.355 176.094 -0.054 0.000 1.038 144 V CA -0.573 61.706 62.300 -0.034 0.000 0.887 144 V CB 2.298 34.109 31.823 -0.019 0.000 0.991 144 V HN 0.981 nan 8.190 nan 0.000 0.434 145 T N 1.397 115.906 114.554 -0.075 0.000 2.934 145 T HA 0.855 5.206 4.350 0.001 0.000 0.283 145 T C -0.397 174.204 174.700 -0.165 0.000 1.005 145 T CA -0.599 61.431 62.100 -0.117 0.000 1.041 145 T CB 1.771 70.565 68.868 -0.123 0.000 1.042 145 T HN 1.076 nan 8.240 nan 0.000 0.505 146 V N -2.298 117.469 119.914 -0.245 0.000 3.114 146 V HA 0.752 4.872 4.120 0.001 0.000 0.308 146 V C -3.284 172.429 176.094 -0.634 0.000 1.168 146 V CA -3.237 58.789 62.300 -0.458 0.000 1.015 146 V CB 1.442 33.087 31.823 -0.298 0.000 1.050 146 V HN 0.684 nan 8.190 nan 0.000 0.433 147 P HA 0.264 nan 4.420 nan 0.000 0.267 147 P C 0.740 177.560 177.300 -0.800 0.000 1.200 147 P CA 0.685 63.162 63.100 -1.037 0.000 0.772 147 P CB 0.966 31.654 31.700 -1.687 0.000 0.855 148 A N 3.131 125.644 122.820 -0.510 0.000 2.019 148 A HA -0.211 4.110 4.320 0.001 0.000 0.219 148 A C 1.509 179.007 177.584 -0.143 0.000 1.164 148 A CA 1.634 53.522 52.037 -0.248 0.000 0.644 148 A CB -1.619 17.308 19.000 -0.121 0.000 0.805 148 A HN 0.744 nan 8.150 nan 0.000 0.449 149 Y N -3.259 117.048 120.300 0.011 0.000 2.529 149 Y HA 0.413 4.964 4.550 0.001 0.000 0.290 149 Y C 0.506 176.539 175.900 0.221 0.000 1.177 149 Y CA -1.598 56.554 58.100 0.087 0.000 1.305 149 Y CB -1.268 37.231 38.460 0.065 0.000 1.047 149 Y HN 0.171 nan 8.280 nan 0.000 0.522 150 F N 3.771 123.636 119.950 -0.143 0.000 2.572 150 F HA -0.001 4.527 4.527 0.001 0.000 0.370 150 F C 0.885 176.693 175.800 0.014 0.000 1.103 150 F CA -0.760 57.223 58.000 -0.028 0.000 1.286 150 F CB 0.459 39.387 39.000 -0.121 0.000 1.105 150 F HN 0.272 nan 8.300 nan 0.000 0.583 151 N N 1.355 120.118 118.700 0.106 0.000 2.431 151 N HA 0.057 4.798 4.740 0.001 0.000 0.289 151 N C 0.363 175.883 175.510 0.017 0.000 1.277 151 N CA -0.439 52.642 53.050 0.050 0.000 0.972 151 N CB 0.212 38.709 38.487 0.016 0.000 1.143 151 N HN 0.384 nan 8.380 nan 0.000 0.578 152 D N -0.768 119.636 120.400 0.006 0.000 2.097 152 D HA -0.176 4.465 4.640 0.001 0.000 0.195 152 D C 1.864 178.148 176.300 -0.026 0.000 0.989 152 D CA 2.112 56.111 54.000 -0.002 0.000 0.827 152 D CB -0.610 40.189 40.800 -0.002 0.000 0.966 152 D HN 0.668 nan 8.370 nan 0.000 0.456 153 S N 0.552 116.223 115.700 -0.049 0.000 2.368 153 S HA -0.199 4.271 4.470 0.001 0.000 0.225 153 S C 1.956 176.490 174.600 -0.110 0.000 1.030 153 S CA 0.911 59.069 58.200 -0.070 0.000 0.999 153 S CB -0.490 62.666 63.200 -0.074 0.000 0.844 153 S HN 0.281 nan 8.310 nan 0.000 0.459 154 Q N 0.980 120.669 119.800 -0.186 0.000 2.084 154 Q HA -0.033 4.308 4.340 0.001 0.000 0.202 154 Q C 2.599 178.516 176.000 -0.139 0.000 0.978 154 Q CA 1.463 57.054 55.803 -0.354 0.000 0.844 154 Q CB -0.207 28.001 28.738 -0.883 0.000 0.898 154 Q HN 0.598 nan 8.270 nan 0.000 0.426 155 R N 0.218 120.713 120.500 -0.007 0.000 2.075 155 R HA -0.174 4.167 4.340 0.001 0.000 0.232 155 R C 2.317 178.636 176.300 0.031 0.000 1.126 155 R CA 1.388 57.538 56.100 0.083 0.000 0.963 155 R CB -0.169 30.175 30.300 0.075 0.000 0.858 155 R HN 0.140 nan 8.270 nan 0.000 0.435 156 Q N 0.776 120.575 119.800 -0.003 0.000 2.124 156 Q HA -0.076 4.265 4.340 0.001 0.000 0.202 156 Q C 1.886 177.877 176.000 -0.014 0.000 0.977 156 Q CA 1.955 57.752 55.803 -0.010 0.000 0.850 156 Q CB -0.199 28.526 28.738 -0.021 0.000 0.901 156 Q HN 0.346 nan 8.270 nan 0.000 0.429 157 A N -0.944 121.858 122.820 -0.030 0.000 1.930 157 A HA -0.143 4.178 4.320 0.001 0.000 0.217 157 A C 2.250 179.836 177.584 0.003 0.000 1.175 157 A CA 1.856 53.874 52.037 -0.030 0.000 0.627 157 A CB -0.859 18.105 19.000 -0.060 0.000 0.815 157 A HN 0.472 nan 8.150 nan 0.000 0.443 158 T N -0.495 114.077 114.554 0.029 0.000 2.821 158 T HA -0.099 4.252 4.350 0.001 0.000 0.267 158 T C 1.968 176.686 174.700 0.031 0.000 1.046 158 T CA 1.560 63.693 62.100 0.055 0.000 1.139 158 T CB -0.124 68.809 68.868 0.108 0.000 0.871 158 T HN 0.610 nan 8.240 nan 0.000 0.454 159 K N 0.928 121.342 120.400 0.023 0.000 2.026 159 K HA -0.162 4.158 4.320 0.001 0.000 0.208 159 K C 1.769 178.375 176.600 0.009 0.000 1.048 159 K CA 1.664 57.958 56.287 0.013 0.000 0.929 159 K CB -0.104 32.401 32.500 0.009 0.000 0.713 159 K HN 0.131 nan 8.250 nan 0.000 0.439 160 D N 0.466 120.869 120.400 0.005 0.000 2.149 160 D HA -0.154 4.486 4.640 0.001 0.000 0.198 160 D C 1.751 178.058 176.300 0.012 0.000 0.990 160 D CA 1.348 55.350 54.000 0.004 0.000 0.839 160 D CB -0.214 40.583 40.800 -0.004 0.000 0.948 160 D HN 0.387 nan 8.370 nan 0.000 0.460 161 A N 0.659 123.488 122.820 0.015 0.000 1.972 161 A HA 0.002 4.323 4.320 0.001 0.000 0.219 161 A C 2.356 179.950 177.584 0.015 0.000 1.169 161 A CA 1.936 53.985 52.037 0.020 0.000 0.635 161 A CB -0.878 18.136 19.000 0.023 0.000 0.810 161 A HN 0.310 nan 8.150 nan 0.000 0.446 162 G N -1.249 107.558 108.800 0.012 0.000 2.394 162 G HA2 -0.077 3.884 3.960 0.001 0.000 0.215 162 G HA3 -0.077 3.884 3.960 0.001 0.000 0.215 162 G C 1.552 176.458 174.900 0.009 0.000 1.165 162 G CA 1.500 46.606 45.100 0.009 0.000 0.784 162 G HN 0.409 nan 8.290 nan 0.000 0.535 163 T N 1.478 116.038 114.554 0.009 0.000 2.684 163 T HA -0.066 4.284 4.350 0.001 0.000 0.267 163 T C 2.337 177.045 174.700 0.013 0.000 1.036 163 T CA 0.924 63.030 62.100 0.010 0.000 1.148 163 T CB -0.167 68.706 68.868 0.008 0.000 0.863 163 T HN 0.220 nan 8.240 nan 0.000 0.436 164 I N 1.158 121.738 120.570 0.017 0.000 2.493 164 I HA -0.093 4.077 4.170 0.001 0.000 0.254 164 I C 2.514 178.643 176.117 0.020 0.000 1.160 164 I CA 0.662 61.975 61.300 0.022 0.000 1.445 164 I CB -0.278 37.740 38.000 0.031 0.000 1.086 164 I HN 0.173 nan 8.210 nan 0.000 0.433 165 A N 0.301 123.129 122.820 0.014 0.000 2.238 165 A HA 0.292 4.612 4.320 0.001 0.000 0.208 165 A C 1.767 179.357 177.584 0.010 0.000 1.177 165 A CA 0.763 52.805 52.037 0.010 0.000 0.804 165 A CB -0.580 18.422 19.000 0.005 0.000 0.823 165 A HN 0.551 nan 8.150 nan 0.000 0.482 166 G N -1.382 107.425 108.800 0.011 0.000 2.132 166 G HA2 -0.185 3.776 3.960 0.001 0.000 0.234 166 G HA3 -0.185 3.776 3.960 0.001 0.000 0.234 166 G C -0.082 174.823 174.900 0.008 0.000 0.989 166 G CA 0.241 45.348 45.100 0.010 0.000 0.676 166 G HN 0.432 nan 8.290 nan 0.000 0.522 167 L N 0.156 121.384 121.223 0.008 0.000 2.322 167 L HA 0.508 4.849 4.340 0.001 0.000 0.279 167 L C 0.311 177.184 176.870 0.005 0.000 1.036 167 L CA -1.155 53.688 54.840 0.006 0.000 0.807 167 L CB 1.655 43.717 42.059 0.005 0.000 1.226 167 L HN 0.155 nan 8.230 nan 0.000 0.433 168 N N 2.051 120.753 118.700 0.004 0.000 2.558 168 N HA 0.168 4.909 4.740 0.001 0.000 0.233 168 N C -0.872 174.639 175.510 0.001 0.000 1.038 168 N CA -0.398 52.653 53.050 0.003 0.000 0.934 168 N CB 0.951 39.440 38.487 0.003 0.000 1.175 168 N HN 0.282 nan 8.380 nan 0.000 0.512 169 V N 6.035 125.949 119.914 0.001 0.000 2.390 169 V HA -0.015 4.106 4.120 0.001 0.000 0.260 169 V C 1.789 177.881 176.094 -0.004 0.000 1.043 169 V CA 0.038 62.337 62.300 -0.002 0.000 1.047 169 V CB -0.287 31.536 31.823 -0.001 0.000 1.066 169 V HN 0.724 nan 8.190 nan 0.000 0.481 170 L N 3.747 124.967 121.223 -0.006 0.000 2.083 170 L HA 0.017 4.358 4.340 0.001 0.000 0.209 170 L C 1.305 178.169 176.870 -0.009 0.000 1.083 170 L CA 1.383 56.219 54.840 -0.007 0.000 0.752 170 L CB -0.182 41.872 42.059 -0.009 0.000 0.899 170 L HN 0.609 nan 8.230 nan 0.000 0.433 171 R N -0.731 119.761 120.500 -0.014 0.000 2.664 171 R HA 0.335 4.675 4.340 0.001 0.000 0.260 171 R C -1.768 174.518 176.300 -0.024 0.000 1.062 171 R CA -0.648 55.441 56.100 -0.017 0.000 0.902 171 R CB 1.608 31.895 30.300 -0.022 0.000 1.258 171 R HN -0.188 nan 8.270 nan 0.000 0.465 172 I N 6.216 126.773 120.570 -0.022 0.000 2.312 172 I HA 0.343 4.514 4.170 0.001 0.000 0.290 172 I C 0.344 176.432 176.117 -0.048 0.000 1.008 172 I CA -0.454 60.830 61.300 -0.026 0.000 1.226 172 I CB 0.870 38.868 38.000 -0.004 0.000 1.371 172 I HN 0.523 nan 8.210 nan 0.000 0.468 173 I N 4.026 124.550 120.570 -0.075 0.000 2.693 173 I HA 0.567 4.737 4.170 0.001 0.000 0.303 173 I C -0.023 176.009 176.117 -0.142 0.000 1.025 173 I CA -0.946 60.287 61.300 -0.110 0.000 1.086 173 I CB 1.747 39.667 38.000 -0.133 0.000 1.268 173 I HN 0.274 nan 8.210 nan 0.000 0.440 174 N N 3.367 121.967 118.700 -0.166 0.000 2.492 174 N HA 0.048 4.789 4.740 0.001 0.000 0.260 174 N C 0.538 175.930 175.510 -0.197 0.000 1.215 174 N CA 0.051 52.986 53.050 -0.192 0.000 0.923 174 N CB 1.236 39.620 38.487 -0.172 0.000 1.092 174 N HN 0.724 nan 8.380 nan 0.000 0.448 175 E N 2.036 122.110 120.200 -0.210 0.000 2.058 175 E HA -0.169 4.182 4.350 0.001 0.000 0.194 175 E C -0.749 175.778 176.600 -0.120 0.000 0.997 175 E CA 1.310 57.610 56.400 -0.165 0.000 0.801 175 E CB -0.500 29.086 29.700 -0.189 0.000 0.746 175 E HN 0.594 nan 8.360 nan 0.000 0.450 176 P HA -0.113 nan 4.420 nan 0.000 0.218 176 P C 1.133 178.379 177.300 -0.090 0.000 1.149 176 P CA 1.374 64.434 63.100 -0.067 0.000 0.817 176 P CB 0.032 31.702 31.700 -0.049 0.000 0.785 177 T N 0.307 114.741 114.554 -0.201 0.000 2.777 177 T HA -0.054 4.297 4.350 0.001 0.000 0.266 177 T C 2.086 176.570 174.700 -0.359 0.000 1.040 177 T CA 1.656 63.488 62.100 -0.447 0.000 1.141 177 T CB -0.776 67.706 68.868 -0.643 0.000 0.868 177 T HN 0.077 nan 8.240 nan 0.000 0.444 178 A N 1.421 124.110 122.820 -0.219 0.000 1.933 178 A HA 0.117 4.438 4.320 0.001 0.000 0.218 178 A C 2.612 180.183 177.584 -0.022 0.000 1.175 178 A CA 1.867 53.833 52.037 -0.117 0.000 0.628 178 A CB -1.031 17.918 19.000 -0.085 0.000 0.814 178 A HN 0.508 nan 8.150 nan 0.000 0.444 179 A N -0.241 122.582 122.820 0.005 0.000 1.898 179 A HA 0.213 4.533 4.320 0.001 0.000 0.216 179 A C 2.489 180.176 177.584 0.173 0.000 1.181 179 A CA 1.903 53.998 52.037 0.096 0.000 0.620 179 A CB -0.958 18.101 19.000 0.098 0.000 0.819 179 A HN 1.045 nan 8.150 nan 0.000 0.442 180 A N -0.060 122.838 122.820 0.130 0.000 1.933 180 A HA -0.065 4.256 4.320 0.001 0.000 0.218 180 A C 2.062 179.795 177.584 0.247 0.000 1.175 180 A CA 1.506 53.675 52.037 0.219 0.000 0.628 180 A CB -0.579 18.610 19.000 0.316 0.000 0.814 180 A HN 0.505 nan 8.150 nan 0.000 0.444 181 I N -0.424 120.245 120.570 0.164 0.000 2.439 181 I HA -0.197 3.973 4.170 0.001 0.000 0.251 181 I C 2.850 179.037 176.117 0.117 0.000 1.139 181 I CA 0.780 62.172 61.300 0.154 0.000 1.438 181 I CB -0.261 37.773 38.000 0.057 0.000 1.085 181 I HN 0.344 nan 8.210 nan 0.000 0.427 182 A N 0.206 123.080 122.820 0.091 0.000 1.972 182 A HA -0.199 4.121 4.320 0.001 0.000 0.219 182 A C 1.811 179.263 177.584 -0.222 0.000 1.169 182 A CA 1.439 53.462 52.037 -0.024 0.000 0.635 182 A CB -0.795 18.089 19.000 -0.193 0.000 0.810 182 A HN 0.475 nan 8.150 nan 0.000 0.446 183 Y N -0.391 119.893 120.300 -0.028 0.000 2.462 183 Y HA 0.332 4.883 4.550 0.001 0.000 0.293 183 Y C 1.757 177.668 175.900 0.019 0.000 1.195 183 Y CA 0.222 58.305 58.100 -0.028 0.000 1.276 183 Y CB -0.166 38.278 38.460 -0.026 0.000 1.082 183 Y HN 0.436 nan 8.280 nan 0.000 0.514 184 G N 0.493 109.375 108.800 0.137 0.000 2.203 184 G HA2 -0.330 3.631 3.960 0.001 0.000 0.263 184 G HA3 -0.330 3.631 3.960 0.001 0.000 0.263 184 G C 0.988 175.951 174.900 0.104 0.000 1.012 184 G CA 0.693 45.859 45.100 0.109 0.000 0.749 184 G HN 0.511 nan 8.290 nan 0.000 0.512 185 L N 0.372 121.677 121.223 0.138 0.000 2.265 185 L HA -0.007 4.333 4.340 0.001 0.000 0.215 185 L C 2.487 179.362 176.870 0.009 0.000 1.117 185 L CA 1.615 56.505 54.840 0.083 0.000 0.782 185 L CB -0.327 41.800 42.059 0.113 0.000 0.914 185 L HN 0.510 nan 8.230 nan 0.000 0.441 186 D N -0.397 120.025 120.400 0.036 0.000 2.340 186 D HA -0.114 4.527 4.640 0.001 0.000 0.220 186 D C 1.375 177.642 176.300 -0.055 0.000 1.039 186 D CA 0.466 54.410 54.000 -0.093 0.000 0.866 186 D CB 0.051 40.847 40.800 -0.005 0.000 0.913 186 D HN 0.262 nan 8.370 nan 0.000 0.523 187 K N 0.011 120.405 120.400 -0.009 0.000 2.358 187 K HA 0.144 4.464 4.320 0.001 0.000 0.197 187 K C 0.524 177.114 176.600 -0.016 0.000 1.025 187 K CA -0.223 56.059 56.287 -0.008 0.000 1.104 187 K CB 0.942 33.452 32.500 0.016 0.000 0.855 187 K HN 0.019 nan 8.250 nan 0.000 0.531 188 K N 1.294 121.676 120.400 -0.030 0.000 2.120 188 K HA 0.166 4.486 4.320 0.001 0.000 0.245 188 K C 0.245 176.814 176.600 -0.050 0.000 1.024 188 K CA -0.406 55.860 56.287 -0.034 0.000 0.906 188 K CB 1.087 33.563 32.500 -0.040 0.000 1.051 188 K HN -0.142 nan 8.250 nan 0.000 0.491 189 V N -1.943 117.944 119.914 -0.046 0.000 2.837 189 V HA 0.863 4.984 4.120 0.001 0.000 0.310 189 V C 0.467 176.520 176.094 -0.067 0.000 1.059 189 V CA 0.066 62.337 62.300 -0.048 0.000 1.004 189 V CB 0.601 32.404 31.823 -0.032 0.000 1.045 189 V HN 1.032 nan 8.190 nan 0.000 0.465 190 G N 1.118 109.880 108.800 -0.064 0.000 2.396 190 G HA2 0.463 4.424 3.960 0.001 0.000 0.254 190 G HA3 0.463 4.424 3.960 0.001 0.000 0.254 190 G C -0.160 174.690 174.900 -0.083 0.000 1.248 190 G CA -0.029 45.026 45.100 -0.074 0.000 1.033 190 G HN 1.943 nan 8.290 nan 0.000 0.502 191 A N -0.667 122.098 122.820 -0.092 0.000 2.388 191 A HA 0.769 5.090 4.320 0.001 0.000 0.280 191 A C 0.621 178.133 177.584 -0.119 0.000 1.377 191 A CA 0.511 52.498 52.037 -0.083 0.000 0.863 191 A CB -0.059 18.907 19.000 -0.056 0.000 1.416 191 A HN 0.968 nan 8.150 nan 0.000 0.517 192 E N 0.026 120.172 120.200 -0.089 0.000 2.568 192 E HA 0.064 4.414 4.350 0.001 0.000 0.262 192 E C -0.422 176.079 176.600 -0.164 0.000 0.961 192 E CA 0.868 57.214 56.400 -0.090 0.000 0.945 192 E CB 0.235 29.919 29.700 -0.026 0.000 0.924 192 E HN 0.358 nan 8.360 nan 0.000 0.467 193 R N 2.551 122.957 120.500 -0.157 0.000 2.534 193 R HA 0.298 4.638 4.340 0.001 0.000 0.301 193 R C -0.823 175.518 176.300 0.069 0.000 0.961 193 R CA -0.675 55.305 56.100 -0.199 0.000 0.871 193 R CB 1.412 31.578 30.300 -0.223 0.000 1.170 193 R HN 0.497 nan 8.270 nan 0.000 0.446 194 N N 1.068 119.979 118.700 0.351 0.000 2.419 194 N HA 0.357 5.098 4.740 0.001 0.000 0.277 194 N C -1.159 174.434 175.510 0.139 0.000 1.006 194 N CA -0.528 52.642 53.050 0.200 0.000 0.923 194 N CB 2.044 40.634 38.487 0.171 0.000 1.140 194 N HN 0.078 nan 8.380 nan 0.000 0.488 195 V N 2.770 122.738 119.914 0.090 0.000 2.604 195 V HA 0.405 4.526 4.120 0.001 0.000 0.305 195 V C -0.471 175.653 176.094 0.050 0.000 1.043 195 V CA -0.837 61.497 62.300 0.057 0.000 0.888 195 V CB 1.832 33.700 31.823 0.076 0.000 0.995 195 V HN 0.506 nan 8.190 nan 0.000 0.429 196 L N 5.486 126.713 121.223 0.007 0.000 2.313 196 L HA 0.697 5.037 4.340 0.001 0.000 0.283 196 L C -1.097 175.802 176.870 0.047 0.000 1.013 196 L CA -0.272 54.592 54.840 0.040 0.000 0.816 196 L CB 1.291 43.375 42.059 0.041 0.000 1.236 196 L HN 0.551 nan 8.230 nan 0.000 0.419 197 I N 5.532 126.148 120.570 0.077 0.000 2.339 197 I HA 0.280 4.450 4.170 0.001 0.000 0.290 197 I C -0.824 175.385 176.117 0.153 0.000 0.994 197 I CA 0.044 61.399 61.300 0.091 0.000 1.191 197 I CB 1.307 39.339 38.000 0.054 0.000 1.343 197 I HN 0.406 nan 8.210 nan 0.000 0.458 198 F N 6.346 126.324 119.950 0.046 0.000 2.332 198 F HA 0.455 4.982 4.527 0.001 0.000 0.368 198 F C -0.371 175.525 175.800 0.160 0.000 1.110 198 F CA -0.571 57.506 58.000 0.127 0.000 1.087 198 F CB 0.600 39.689 39.000 0.148 0.000 1.235 198 F HN 0.404 nan 8.300 nan 0.000 0.470 199 D N 6.616 127.056 120.400 0.066 0.000 2.461 199 D HA 0.256 4.896 4.640 0.001 0.000 0.240 199 D C -1.773 174.641 176.300 0.191 0.000 1.094 199 D CA -0.319 53.756 54.000 0.125 0.000 0.868 199 D CB 1.080 41.907 40.800 0.046 0.000 1.062 199 D HN 0.464 nan 8.370 nan 0.000 0.530 200 L N 4.559 125.926 121.223 0.241 0.000 2.337 200 L HA 0.743 5.084 4.340 0.001 0.000 0.269 200 L C 0.328 177.311 176.870 0.187 0.000 1.018 200 L CA -0.273 54.700 54.840 0.222 0.000 0.876 200 L CB 1.050 43.192 42.059 0.138 0.000 1.236 200 L HN 0.406 nan 8.230 nan 0.000 0.436 201 G N 2.122 111.017 108.800 0.158 0.000 2.641 201 G HA2 0.414 4.375 3.960 0.001 0.000 0.239 201 G HA3 0.414 4.375 3.960 0.001 0.000 0.239 201 G C 0.740 175.715 174.900 0.125 0.000 1.402 201 G CA -0.116 45.078 45.100 0.158 0.000 1.046 201 G HN 0.672 nan 8.290 nan 0.000 0.565 202 G N -1.213 107.674 108.800 0.143 0.000 2.422 202 G HA2 0.259 4.219 3.960 0.001 0.000 0.218 202 G HA3 0.259 4.219 3.960 0.001 0.000 0.218 202 G C 1.125 176.052 174.900 0.045 0.000 1.140 202 G CA 1.473 46.635 45.100 0.104 0.000 0.775 202 G HN 1.189 nan 8.290 nan 0.000 0.545 203 G N -0.990 107.845 108.800 0.057 0.000 3.581 203 G HA2 0.419 4.380 3.960 0.001 0.000 0.248 203 G HA3 0.419 4.380 3.960 0.001 0.000 0.248 203 G C 0.159 175.067 174.900 0.014 0.000 1.037 203 G CA 0.808 45.927 45.100 0.031 0.000 0.902 203 G HN 0.713 nan 8.290 nan 0.000 0.512 204 T N -2.278 112.300 114.554 0.040 0.000 2.900 204 T HA 0.684 5.034 4.350 0.001 0.000 0.303 204 T C -1.861 172.929 174.700 0.151 0.000 1.142 204 T CA -0.903 61.230 62.100 0.056 0.000 1.007 204 T CB 2.729 71.618 68.868 0.037 0.000 1.156 204 T HN 0.167 nan 8.240 nan 0.000 0.490 205 F N 1.611 121.525 119.950 -0.059 0.000 2.536 205 F HA 0.632 5.160 4.527 0.002 0.000 0.322 205 F C -1.630 174.114 175.800 -0.094 0.000 1.144 205 F CA -1.458 56.483 58.000 -0.098 0.000 0.924 205 F CB 1.441 40.379 39.000 -0.104 0.000 1.181 205 F HN 0.664 nan 8.300 nan 0.000 0.438 206 D N 5.372 125.536 120.400 -0.393 0.000 2.787 206 D HA 0.503 5.143 4.640 0.001 0.000 0.246 206 D C -1.213 174.764 176.300 -0.538 0.000 1.150 206 D CA -0.193 53.556 54.000 -0.417 0.000 0.864 206 D CB 3.094 43.830 40.800 -0.108 0.000 1.481 206 D HN 0.236 nan 8.370 nan 0.000 0.509 207 V N 1.467 121.083 119.914 -0.498 0.000 2.540 207 V HA 0.526 4.646 4.120 0.001 0.000 0.302 207 V C -0.194 175.825 176.094 -0.124 0.000 1.035 207 V CA -0.428 61.684 62.300 -0.314 0.000 0.873 207 V CB 1.901 33.527 31.823 -0.329 0.000 0.992 207 V HN 0.511 nan 8.190 nan 0.000 0.428 208 S N 5.055 120.731 115.700 -0.040 0.000 2.536 208 S HA 0.722 5.193 4.470 0.001 0.000 0.287 208 S C -0.718 173.907 174.600 0.041 0.000 1.101 208 S CA -0.508 57.693 58.200 0.000 0.000 0.950 208 S CB 1.854 65.051 63.200 -0.006 0.000 1.056 208 S HN 0.536 nan 8.310 nan 0.000 0.481 209 I N 3.110 123.713 120.570 0.054 0.000 2.389 209 I HA 0.449 4.619 4.170 0.001 0.000 0.288 209 I C -1.019 175.147 176.117 0.080 0.000 0.999 209 I CA -0.533 60.812 61.300 0.075 0.000 1.129 209 I CB 1.163 39.213 38.000 0.083 0.000 1.288 209 I HN 0.329 nan 8.210 nan 0.000 0.444 210 L N 5.329 126.611 121.223 0.098 0.000 2.354 210 L HA 0.635 4.976 4.340 0.001 0.000 0.269 210 L C -0.380 176.554 176.870 0.106 0.000 1.005 210 L CA -0.611 54.307 54.840 0.129 0.000 0.819 210 L CB 2.325 44.510 42.059 0.210 0.000 1.311 210 L HN 0.450 nan 8.230 nan 0.000 0.423 211 T N 2.817 117.422 114.554 0.086 0.000 2.829 211 T HA 0.660 5.011 4.350 0.001 0.000 0.280 211 T C -0.380 174.293 174.700 -0.044 0.000 0.999 211 T CA -0.298 61.823 62.100 0.035 0.000 0.983 211 T CB 1.440 70.329 68.868 0.035 0.000 0.968 211 T HN 0.277 nan 8.240 nan 0.000 0.446 212 I N 2.564 123.059 120.570 -0.125 0.000 2.418 212 I HA 0.457 4.628 4.170 0.001 0.000 0.287 212 I C -0.090 175.900 176.117 -0.211 0.000 1.008 212 I CA -0.636 60.489 61.300 -0.291 0.000 1.104 212 I CB 1.888 39.620 38.000 -0.446 0.000 1.264 212 I HN 0.544 nan 8.210 nan 0.000 0.438 213 E N 6.436 126.522 120.200 -0.191 0.000 2.244 213 E HA 0.112 4.462 4.350 0.001 0.000 0.260 213 E C -0.800 175.725 176.600 -0.125 0.000 0.884 213 E CA -0.410 55.911 56.400 -0.131 0.000 0.777 213 E CB 1.119 30.770 29.700 -0.081 0.000 1.197 213 E HN 0.639 nan 8.360 nan 0.000 0.416 214 D N 3.786 124.118 120.400 -0.114 0.000 2.689 214 D HA -0.205 4.436 4.640 0.001 0.000 0.237 214 D C 0.640 176.880 176.300 -0.100 0.000 1.148 214 D CA 1.772 55.719 54.000 -0.088 0.000 0.656 214 D CB -1.105 39.661 40.800 -0.058 0.000 1.050 214 D HN 1.019 nan 8.370 nan 0.000 0.426 215 G N -0.499 108.208 108.800 -0.156 0.000 2.189 215 G HA2 -0.301 3.660 3.960 0.001 0.000 0.267 215 G HA3 -0.301 3.660 3.960 0.001 0.000 0.267 215 G C 0.428 175.226 174.900 -0.170 0.000 0.975 215 G CA 0.520 45.523 45.100 -0.163 0.000 0.644 215 G HN 0.509 nan 8.290 nan 0.000 0.537 216 I N 0.705 121.166 120.570 -0.181 0.000 2.336 216 I HA 0.548 4.719 4.170 0.001 0.000 0.292 216 I C 0.144 176.168 176.117 -0.155 0.000 0.991 216 I CA -1.492 59.761 61.300 -0.078 0.000 1.227 216 I CB 0.701 38.685 38.000 -0.027 0.000 1.366 216 I HN -0.060 nan 8.210 nan 0.000 0.466 217 F N 4.152 124.101 119.950 -0.001 0.000 2.399 217 F HA 0.429 4.957 4.527 0.001 0.000 0.334 217 F C 0.679 176.482 175.800 0.004 0.000 1.097 217 F CA -0.422 57.579 58.000 0.002 0.000 1.076 217 F CB 1.163 40.162 39.000 -0.000 0.000 1.162 217 F HN 0.429 nan 8.300 nan 0.000 0.495 218 E N 2.120 122.438 120.200 0.197 0.000 2.263 218 E HA 0.442 4.793 4.350 0.001 0.000 0.268 218 E C -1.808 174.863 176.600 0.118 0.000 0.884 218 E CA -0.670 55.803 56.400 0.121 0.000 0.766 218 E CB 1.914 31.657 29.700 0.070 0.000 1.196 218 E HN 0.401 nan 8.360 nan 0.000 0.416 219 V N 5.903 125.872 119.914 0.092 0.000 2.470 219 V HA 0.087 4.208 4.120 0.001 0.000 0.276 219 V C 1.076 177.208 176.094 0.063 0.000 1.040 219 V CA -0.143 62.201 62.300 0.073 0.000 1.008 219 V CB 1.061 32.914 31.823 0.049 0.000 0.990 219 V HN 0.688 nan 8.190 nan 0.000 0.477 220 K N 2.592 123.031 120.400 0.064 0.000 2.202 220 K HA 0.178 4.499 4.320 0.001 0.000 0.201 220 K C 0.693 177.323 176.600 0.051 0.000 1.051 220 K CA 0.807 57.127 56.287 0.057 0.000 0.977 220 K CB 0.557 33.094 32.500 0.061 0.000 0.792 220 K HN 0.842 nan 8.250 nan 0.000 0.469 221 S N -0.493 115.237 115.700 0.050 0.000 2.552 221 S HA 0.411 4.882 4.470 0.001 0.000 0.272 221 S C -0.707 173.913 174.600 0.035 0.000 1.150 221 S CA -0.855 57.371 58.200 0.042 0.000 0.849 221 S CB 1.956 65.181 63.200 0.042 0.000 1.113 221 S HN 0.107 nan 8.310 nan 0.000 0.458 222 T N -1.168 113.404 114.554 0.029 0.000 2.909 222 T HA 0.941 5.291 4.350 0.001 0.000 0.299 222 T C -0.353 174.336 174.700 -0.017 0.000 1.073 222 T CA -0.299 61.812 62.100 0.018 0.000 0.999 222 T CB 1.240 70.153 68.868 0.077 0.000 1.098 222 T HN 2.078 nan 8.240 nan 0.000 0.477 223 A N 0.717 123.491 122.820 -0.078 0.000 2.581 223 A HA 1.084 5.404 4.320 0.001 0.000 0.290 223 A C 0.069 177.503 177.584 -0.250 0.000 1.119 223 A CA -0.275 51.688 52.037 -0.125 0.000 0.670 223 A CB 1.129 20.067 19.000 -0.104 0.000 1.280 223 A HN 2.298 nan 8.150 nan 0.000 0.425 224 G N -0.718 107.924 108.800 -0.263 0.000 2.350 224 G HA2 0.465 4.425 3.960 0.001 0.000 0.276 224 G HA3 0.465 4.425 3.960 0.001 0.000 0.276 224 G C -2.378 172.439 174.900 -0.137 0.000 1.313 224 G CA 0.241 45.100 45.100 -0.400 0.000 0.903 224 G HN 1.122 nan 8.290 nan 0.000 0.490 225 D N -0.165 120.217 120.400 -0.031 0.000 2.479 225 D HA 0.444 5.085 4.640 0.001 0.000 0.246 225 D C 1.588 177.916 176.300 0.047 0.000 1.336 225 D CA 0.407 54.448 54.000 0.069 0.000 0.967 225 D CB 1.297 42.204 40.800 0.178 0.000 1.275 225 D HN 0.628 nan 8.370 nan 0.000 0.577 226 T N 0.666 115.205 114.554 -0.024 0.000 2.996 226 T HA -0.149 4.202 4.350 0.001 0.000 0.271 226 T C 0.735 175.248 174.700 -0.312 0.000 1.126 226 T CA 1.145 63.158 62.100 -0.145 0.000 1.103 226 T CB -0.307 68.437 68.868 -0.206 0.000 0.870 226 T HN 0.439 nan 8.240 nan 0.000 0.528 227 H N -0.351 118.733 119.070 0.023 0.000 2.505 227 H HA 0.627 5.184 4.556 0.001 0.000 0.260 227 H C -0.870 174.449 175.328 -0.014 0.000 1.168 227 H CA -0.705 55.346 56.048 0.005 0.000 0.945 227 H CB 0.379 30.131 29.762 -0.016 0.000 1.800 227 H HN 0.202 nan 8.280 nan 0.000 0.586 228 L N 0.547 121.808 121.223 0.064 0.000 2.385 228 L HA 0.809 5.149 4.340 0.001 0.000 0.273 228 L C 0.003 176.823 176.870 -0.082 0.000 0.990 228 L CA -0.093 54.743 54.840 -0.008 0.000 0.821 228 L CB 1.517 43.615 42.059 0.066 0.000 1.279 228 L HN 0.306 nan 8.230 nan 0.000 0.412 229 G N 1.920 110.538 108.800 -0.303 0.000 2.428 229 G HA2 0.385 4.346 3.960 0.001 0.000 0.304 229 G HA3 0.385 4.346 3.960 0.001 0.000 0.304 229 G C 0.252 174.737 174.900 -0.693 0.000 1.303 229 G CA -0.100 44.803 45.100 -0.329 0.000 0.825 229 G HN 0.867 nan 8.290 nan 0.000 0.484 230 G N -0.368 108.260 108.800 -0.287 0.000 2.469 230 G HA2 -0.141 3.820 3.960 0.001 0.000 0.219 230 G HA3 -0.141 3.820 3.960 0.001 0.000 0.219 230 G C 1.249 176.085 174.900 -0.107 0.000 1.150 230 G CA 1.765 46.813 45.100 -0.088 0.000 0.763 230 G HN 0.697 nan 8.290 nan 0.000 0.561 231 E N 0.501 120.644 120.200 -0.093 0.000 2.160 231 E HA -0.113 4.237 4.350 0.001 0.000 0.195 231 E C 1.946 178.501 176.600 -0.076 0.000 0.991 231 E CA 1.067 57.446 56.400 -0.036 0.000 0.810 231 E CB -0.043 29.652 29.700 -0.009 0.000 0.742 231 E HN 0.477 nan 8.360 nan 0.000 0.466 232 D N -0.017 120.244 120.400 -0.232 0.000 2.183 232 D HA -0.096 4.545 4.640 0.001 0.000 0.203 232 D C 1.620 177.892 176.300 -0.046 0.000 0.969 232 D CA 0.759 54.647 54.000 -0.186 0.000 0.842 232 D CB -0.017 40.624 40.800 -0.264 0.000 0.957 232 D HN 0.173 nan 8.370 nan 0.000 0.484 233 F N 1.970 121.970 119.950 0.084 0.000 2.259 233 F HA -0.059 4.468 4.527 0.000 0.000 0.298 233 F C 2.140 178.048 175.800 0.181 0.000 1.088 233 F CA 0.412 58.471 58.000 0.098 0.000 1.358 233 F CB -0.709 38.441 39.000 0.250 0.000 1.040 233 F HN -0.146 nan 8.300 nan 0.000 0.505 234 D N -0.147 120.446 120.400 0.322 0.000 2.149 234 D HA -0.153 4.488 4.640 0.001 0.000 0.201 234 D C 1.892 178.299 176.300 0.178 0.000 0.972 234 D CA 0.955 55.105 54.000 0.251 0.000 0.835 234 D CB -0.693 40.204 40.800 0.162 0.000 0.966 234 D HN 0.352 nan 8.370 nan 0.000 0.476 235 N N 0.302 119.071 118.700 0.114 0.000 2.069 235 N HA -0.132 4.609 4.740 0.001 0.000 0.191 235 N C 1.834 177.392 175.510 0.081 0.000 1.031 235 N CA 0.689 53.781 53.050 0.070 0.000 0.852 235 N CB 0.278 38.777 38.487 0.020 0.000 1.018 235 N HN -0.046 nan 8.380 nan 0.000 0.423 236 R N 0.434 120.985 120.500 0.085 0.000 2.105 236 R HA -0.090 4.250 4.340 0.001 0.000 0.239 236 R C 2.057 178.407 176.300 0.085 0.000 1.135 236 R CA 1.089 57.218 56.100 0.049 0.000 0.967 236 R CB -0.581 29.716 30.300 -0.006 0.000 0.861 236 R HN 0.466 nan 8.270 nan 0.000 0.442 237 M N -0.133 119.568 119.600 0.168 0.000 2.132 237 M HA -0.118 4.362 4.480 0.001 0.000 0.263 237 M C 2.330 178.809 176.300 0.299 0.000 1.065 237 M CA 1.195 56.645 55.300 0.251 0.000 1.122 237 M CB -0.207 32.638 32.600 0.408 0.000 1.365 237 M HN -0.118 nan 8.290 nan 0.000 0.411 238 V N 1.201 121.250 119.914 0.225 0.000 2.287 238 V HA -0.293 3.828 4.120 0.001 0.000 0.248 238 V C 1.999 178.174 176.094 0.135 0.000 1.053 238 V CA 1.808 64.212 62.300 0.174 0.000 1.027 238 V CB -0.871 31.004 31.823 0.087 0.000 0.646 238 V HN 0.491 nan 8.190 nan 0.000 0.447 239 N N -0.516 118.241 118.700 0.096 0.000 2.244 239 N HA -0.187 4.554 4.740 0.001 0.000 0.183 239 N C 1.821 177.369 175.510 0.062 0.000 1.016 239 N CA 1.702 54.791 53.050 0.064 0.000 0.866 239 N CB -0.468 38.045 38.487 0.043 0.000 0.980 239 N HN 0.709 nan 8.380 nan 0.000 0.430 240 H N 0.103 119.139 119.070 -0.057 0.000 2.321 240 H HA -0.018 4.538 4.556 0.001 0.000 0.300 240 H C 1.451 176.682 175.328 -0.161 0.000 1.087 240 H CA 1.585 57.527 56.048 -0.177 0.000 1.319 240 H CB -0.309 29.238 29.762 -0.358 0.000 1.379 240 H HN 0.055 nan 8.280 nan 0.000 0.501 241 F N -0.261 119.713 119.950 0.041 0.000 2.456 241 F HA 0.050 4.581 4.527 0.006 0.000 0.298 241 F C 2.340 178.222 175.800 0.137 0.000 1.104 241 F CA 0.508 58.565 58.000 0.093 0.000 1.435 241 F CB -0.275 38.873 39.000 0.246 0.000 1.078 241 F HN 0.206 nan 8.300 nan 0.000 0.546 242 I N -0.447 120.241 120.570 0.196 0.000 2.315 242 I HA -0.275 3.895 4.170 0.001 0.000 0.248 242 I C 2.557 178.764 176.117 0.150 0.000 1.117 242 I CA 1.159 62.545 61.300 0.143 0.000 1.404 242 I CB -0.547 37.484 38.000 0.053 0.000 1.071 242 I HN 0.086 nan 8.210 nan 0.000 0.419 243 A N 0.158 123.017 122.820 0.064 0.000 1.930 243 A HA -0.154 4.166 4.320 0.001 0.000 0.217 243 A C 2.197 179.801 177.584 0.034 0.000 1.175 243 A CA 1.242 53.296 52.037 0.028 0.000 0.627 243 A CB -0.306 18.680 19.000 -0.023 0.000 0.815 243 A HN 0.295 nan 8.150 nan 0.000 0.443 244 E N -1.058 119.149 120.200 0.013 0.000 2.107 244 E HA -0.118 4.233 4.350 0.001 0.000 0.191 244 E C 1.671 178.391 176.600 0.200 0.000 0.982 244 E CA 0.777 57.208 56.400 0.052 0.000 0.809 244 E CB -0.385 29.333 29.700 0.030 0.000 0.756 244 E HN 0.677 nan 8.360 nan 0.000 0.459 245 F N 1.977 122.052 119.950 0.209 0.000 2.206 245 F HA -0.101 4.426 4.527 -0.001 0.000 0.298 245 F C 2.392 178.301 175.800 0.182 0.000 1.090 245 F CA 1.351 59.515 58.000 0.274 0.000 1.323 245 F CB 0.094 39.291 39.000 0.328 0.000 1.028 245 F HN -0.124 nan 8.300 nan 0.000 0.492 246 K N -0.012 120.520 120.400 0.221 0.000 2.057 246 K HA -0.178 4.143 4.320 0.001 0.000 0.206 246 K C 2.421 179.031 176.600 0.016 0.000 1.050 246 K CA 1.230 57.577 56.287 0.101 0.000 0.935 246 K CB -0.148 32.407 32.500 0.091 0.000 0.715 246 K HN 0.156 nan 8.250 nan 0.000 0.439 247 R N 0.434 120.939 120.500 0.009 0.000 2.075 247 R HA -0.103 4.238 4.340 0.001 0.000 0.232 247 R C 2.348 178.598 176.300 -0.083 0.000 1.126 247 R CA 1.598 57.682 56.100 -0.028 0.000 0.963 247 R CB -0.012 30.276 30.300 -0.020 0.000 0.858 247 R HN 0.120 nan 8.270 nan 0.000 0.435 248 K N -0.821 119.503 120.400 -0.126 0.000 2.098 248 K HA -0.109 4.212 4.320 0.001 0.000 0.203 248 K C 0.875 177.191 176.600 -0.473 0.000 1.051 248 K CA 1.388 57.511 56.287 -0.273 0.000 0.957 248 K CB 0.173 32.504 32.500 -0.282 0.000 0.738 248 K HN 0.269 nan 8.250 nan 0.000 0.447 249 H N -0.024 118.844 119.070 -0.336 0.000 2.652 249 H HA 0.243 4.801 4.556 0.004 0.000 0.274 249 H C -0.508 174.716 175.328 -0.173 0.000 1.021 249 H CA -0.147 55.705 56.048 -0.328 0.000 1.187 249 H CB 0.897 30.276 29.762 -0.638 0.000 1.505 249 H HN 0.019 nan 8.280 nan 0.000 0.530 250 K N 1.103 121.476 120.400 -0.044 0.000 3.096 250 K HA -0.158 4.163 4.320 0.001 0.000 0.266 250 K C -0.894 175.747 176.600 0.068 0.000 1.043 250 K CA 0.512 56.806 56.287 0.011 0.000 0.758 250 K CB -1.361 31.144 32.500 0.009 0.000 1.260 250 K HN 0.351 nan 8.250 nan 0.000 0.481 251 K N 0.893 121.349 120.400 0.093 0.000 2.507 251 K HA 0.230 4.550 4.320 0.001 0.000 0.251 251 K C -0.975 175.712 176.600 0.145 0.000 0.943 251 K CA -0.779 55.617 56.287 0.181 0.000 0.794 251 K CB 2.232 34.949 32.500 0.361 0.000 1.188 251 K HN -0.015 nan 8.250 nan 0.000 0.428 252 D N 3.267 123.679 120.400 0.021 0.000 2.373 252 D HA 0.189 4.830 4.640 0.001 0.000 0.227 252 D C 1.074 177.193 176.300 -0.302 0.000 1.091 252 D CA -0.594 53.376 54.000 -0.051 0.000 0.840 252 D CB 0.682 41.476 40.800 -0.010 0.000 1.060 252 D HN 0.573 nan 8.370 nan 0.000 0.502 253 I N 0.651 120.993 120.570 -0.381 0.000 3.578 253 I HA 0.030 4.200 4.170 0.001 0.000 0.295 253 I C 1.407 177.370 176.117 -0.255 0.000 1.280 253 I CA -0.137 60.805 61.300 -0.597 0.000 1.347 253 I CB 0.065 37.734 38.000 -0.551 0.000 1.051 253 I HN 0.057 nan 8.210 nan 0.000 0.460 254 S N 1.607 117.222 115.700 -0.142 0.000 2.428 254 S HA -0.176 4.294 4.470 0.001 0.000 0.240 254 S C 1.614 176.195 174.600 -0.030 0.000 1.036 254 S CA 1.760 59.922 58.200 -0.063 0.000 1.009 254 S CB -0.320 62.862 63.200 -0.030 0.000 0.803 254 S HN 0.599 nan 8.310 nan 0.000 0.486 255 E N 0.678 120.866 120.200 -0.019 0.000 2.474 255 E HA 0.141 4.492 4.350 0.001 0.000 0.195 255 E C 0.169 176.800 176.600 0.052 0.000 1.039 255 E CA -0.062 56.353 56.400 0.024 0.000 0.881 255 E CB -0.124 29.601 29.700 0.042 0.000 0.970 255 E HN 0.313 nan 8.360 nan 0.000 0.486 256 N N 2.009 120.740 118.700 0.051 0.000 2.699 256 N HA 0.012 4.753 4.740 0.001 0.000 0.232 256 N C 1.120 176.657 175.510 0.044 0.000 1.027 256 N CA 0.022 53.129 53.050 0.095 0.000 0.920 256 N CB 0.751 39.369 38.487 0.219 0.000 1.148 256 N HN 0.042 nan 8.380 nan 0.000 0.509 257 K N 2.537 122.961 120.400 0.040 0.000 2.089 257 K HA -0.244 4.076 4.320 0.001 0.000 0.210 257 K C 1.693 178.303 176.600 0.017 0.000 1.048 257 K CA 1.067 57.371 56.287 0.028 0.000 0.926 257 K CB -0.022 32.502 32.500 0.040 0.000 0.714 257 K HN 0.169 nan 8.250 nan 0.000 0.448 258 R N 1.305 121.819 120.500 0.024 0.000 2.081 258 R HA -0.028 4.313 4.340 0.001 0.000 0.235 258 R C 2.258 178.551 176.300 -0.012 0.000 1.131 258 R CA 1.829 57.934 56.100 0.010 0.000 0.960 258 R CB -0.985 29.325 30.300 0.017 0.000 0.856 258 R HN 0.415 nan 8.270 nan 0.000 0.436 259 A N -0.291 122.527 122.820 -0.003 0.000 1.877 259 A HA -0.107 4.214 4.320 0.001 0.000 0.216 259 A C 2.351 179.868 177.584 -0.111 0.000 1.186 259 A CA 1.860 53.866 52.037 -0.051 0.000 0.620 259 A CB -0.837 18.155 19.000 -0.013 0.000 0.822 259 A HN 0.179 nan 8.150 nan 0.000 0.443 260 V N 0.147 120.011 119.914 -0.084 0.000 2.407 260 V HA -0.249 3.872 4.120 0.001 0.000 0.248 260 V C 2.681 178.734 176.094 -0.069 0.000 1.055 260 V CA 2.388 64.637 62.300 -0.085 0.000 1.049 260 V CB -0.873 30.923 31.823 -0.045 0.000 0.662 260 V HN 0.648 nan 8.190 nan 0.000 0.455 261 R N 0.749 121.222 120.500 -0.045 0.000 2.081 261 R HA -0.106 4.235 4.340 0.001 0.000 0.235 261 R C 2.343 178.609 176.300 -0.058 0.000 1.131 261 R CA 1.666 57.745 56.100 -0.035 0.000 0.960 261 R CB -0.458 29.832 30.300 -0.016 0.000 0.856 261 R HN 0.475 nan 8.270 nan 0.000 0.436 262 R N -0.290 120.164 120.500 -0.076 0.000 2.090 262 R HA -0.059 4.281 4.340 0.001 0.000 0.228 262 R C 2.174 178.387 176.300 -0.145 0.000 1.110 262 R CA 1.267 57.310 56.100 -0.095 0.000 0.973 262 R CB -0.606 29.640 30.300 -0.091 0.000 0.869 262 R HN 0.178 nan 8.270 nan 0.000 0.440 263 L N 1.358 122.461 121.223 -0.201 0.000 2.046 263 L HA -0.129 4.212 4.340 0.001 0.000 0.208 263 L C 2.388 179.162 176.870 -0.160 0.000 1.077 263 L CA 1.706 56.373 54.840 -0.288 0.000 0.747 263 L CB -0.413 41.431 42.059 -0.359 0.000 0.896 263 L HN -0.004 nan 8.230 nan 0.000 0.432 264 R N -1.211 119.235 120.500 -0.090 0.000 2.081 264 R HA -0.157 4.183 4.340 0.001 0.000 0.235 264 R C 2.021 178.304 176.300 -0.028 0.000 1.131 264 R CA 2.020 58.102 56.100 -0.030 0.000 0.960 264 R CB -0.425 29.866 30.300 -0.014 0.000 0.856 264 R HN 0.435 nan 8.270 nan 0.000 0.436 265 T N 0.554 115.079 114.554 -0.048 0.000 2.746 265 T HA -0.126 4.225 4.350 0.001 0.000 0.267 265 T C 1.797 176.468 174.700 -0.048 0.000 1.039 265 T CA 1.360 63.434 62.100 -0.043 0.000 1.142 265 T CB -0.286 68.552 68.868 -0.050 0.000 0.866 265 T HN 0.462 nan 8.240 nan 0.000 0.444 266 A N 0.584 123.358 122.820 -0.078 0.000 1.902 266 A HA -0.121 4.200 4.320 0.001 0.000 0.217 266 A C 2.692 180.240 177.584 -0.060 0.000 1.181 266 A CA 1.494 53.480 52.037 -0.086 0.000 0.623 266 A CB -1.277 17.633 19.000 -0.150 0.000 0.818 266 A HN 0.635 nan 8.150 nan 0.000 0.443 267 C N -0.478 118.802 119.300 -0.033 0.000 2.440 267 C HA -0.066 4.395 4.460 0.001 0.000 0.278 267 C C 2.615 177.632 174.990 0.046 0.000 1.295 267 C CA 1.035 60.083 59.018 0.050 0.000 1.738 267 C CB -1.296 26.528 27.740 0.141 0.000 1.987 267 C HN 0.685 nan 8.230 nan 0.000 0.492 268 E N 0.610 120.828 120.200 0.030 0.000 2.051 268 E HA -0.238 4.113 4.350 0.001 0.000 0.192 268 E C 2.272 178.869 176.600 -0.006 0.000 0.991 268 E CA 1.044 57.462 56.400 0.030 0.000 0.799 268 E CB -0.223 29.488 29.700 0.020 0.000 0.748 268 E HN 0.410 nan 8.360 nan 0.000 0.449 269 R N 1.154 121.640 120.500 -0.023 0.000 2.073 269 R HA -0.106 4.234 4.340 0.001 0.000 0.234 269 R C 2.107 178.375 176.300 -0.054 0.000 1.134 269 R CA 1.652 57.730 56.100 -0.037 0.000 0.952 269 R CB -0.682 29.596 30.300 -0.038 0.000 0.850 269 R HN 0.181 nan 8.270 nan 0.000 0.433 270 A N 0.657 123.443 122.820 -0.057 0.000 1.902 270 A HA -0.209 4.111 4.320 0.001 0.000 0.217 270 A C 2.112 179.596 177.584 -0.165 0.000 1.181 270 A CA 1.813 53.801 52.037 -0.081 0.000 0.623 270 A CB -0.599 18.374 19.000 -0.045 0.000 0.818 270 A HN 0.420 nan 8.150 nan 0.000 0.443 271 K N -0.364 119.923 120.400 -0.189 0.000 2.063 271 K HA -0.177 4.144 4.320 0.001 0.000 0.208 271 K C 2.277 178.739 176.600 -0.229 0.000 1.048 271 K CA 1.457 57.525 56.287 -0.364 0.000 0.928 271 K CB -0.199 32.212 32.500 -0.148 0.000 0.713 271 K HN 0.461 nan 8.250 nan 0.000 0.442 272 R N -0.258 120.179 120.500 -0.104 0.000 2.081 272 R HA -0.081 4.259 4.340 0.001 0.000 0.235 272 R C 2.342 178.597 176.300 -0.076 0.000 1.131 272 R CA 1.824 57.886 56.100 -0.064 0.000 0.960 272 R CB -0.587 29.691 30.300 -0.037 0.000 0.856 272 R HN 0.249 nan 8.270 nan 0.000 0.436 273 T N 1.881 116.385 114.554 -0.085 0.000 2.803 273 T HA -0.066 4.284 4.350 0.001 0.000 0.269 273 T C 1.749 176.400 174.700 -0.082 0.000 1.052 273 T CA 0.971 63.028 62.100 -0.071 0.000 1.136 273 T CB -0.085 68.744 68.868 -0.064 0.000 0.864 273 T HN 0.158 nan 8.240 nan 0.000 0.467 274 L N 0.792 121.932 121.223 -0.139 0.000 2.551 274 L HA 0.054 4.394 4.340 0.001 0.000 0.228 274 L C 2.332 179.154 176.870 -0.079 0.000 1.153 274 L CA 0.435 55.195 54.840 -0.134 0.000 0.851 274 L CB -0.259 41.635 42.059 -0.275 0.000 0.959 274 L HN 0.185 nan 8.230 nan 0.000 0.451 275 S N -1.374 114.284 115.700 -0.070 0.000 2.501 275 S HA -0.004 4.467 4.470 0.001 0.000 0.220 275 S C 1.887 176.474 174.600 -0.022 0.000 0.997 275 S CA 0.674 58.855 58.200 -0.031 0.000 0.919 275 S CB 0.286 63.473 63.200 -0.021 0.000 0.778 275 S HN 0.379 nan 8.310 nan 0.000 0.523 276 S N 0.173 115.857 115.700 -0.027 0.000 2.575 276 S HA 0.304 4.775 4.470 0.001 0.000 0.230 276 S C 0.594 175.184 174.600 -0.016 0.000 1.062 276 S CA -0.352 57.837 58.200 -0.019 0.000 0.913 276 S CB 0.595 63.784 63.200 -0.019 0.000 0.837 276 S HN 0.224 nan 8.310 nan 0.000 0.487 277 S N 1.253 116.940 115.700 -0.020 0.000 2.638 277 S HA 0.401 4.871 4.470 0.001 0.000 0.302 277 S C 0.962 175.558 174.600 -0.008 0.000 1.096 277 S CA -0.520 57.672 58.200 -0.014 0.000 0.953 277 S CB 1.665 64.855 63.200 -0.018 0.000 1.107 277 S HN 0.447 nan 8.310 nan 0.000 0.503 278 T N -1.229 113.326 114.554 0.002 0.000 3.129 278 T HA 0.134 4.485 4.350 0.001 0.000 0.251 278 T C 0.209 174.920 174.700 0.018 0.000 1.117 278 T CA 0.041 62.150 62.100 0.014 0.000 1.034 278 T CB -0.232 68.646 68.868 0.016 0.000 0.968 278 T HN 0.620 nan 8.240 nan 0.000 0.526 279 Q N 0.244 120.047 119.800 0.005 0.000 2.472 279 Q HA 0.729 5.069 4.340 0.001 0.000 0.281 279 Q C -2.088 173.905 176.000 -0.010 0.000 0.997 279 Q CA -1.214 54.593 55.803 0.008 0.000 0.828 279 Q CB 1.573 30.318 28.738 0.011 0.000 1.443 279 Q HN 0.230 nan 8.270 nan 0.000 0.390 280 A N 0.915 123.729 122.820 -0.010 0.000 2.486 280 A HA 0.767 5.087 4.320 0.001 0.000 0.300 280 A C -0.970 176.591 177.584 -0.038 0.000 1.048 280 A CA -0.580 51.439 52.037 -0.029 0.000 0.696 280 A CB 1.946 20.920 19.000 -0.043 0.000 1.278 280 A HN 0.627 nan 8.150 nan 0.000 0.405 281 S N 0.772 116.435 115.700 -0.063 0.000 2.541 281 S HA 0.657 5.128 4.470 0.001 0.000 0.283 281 S C -0.385 174.156 174.600 -0.098 0.000 1.196 281 S CA -0.238 57.895 58.200 -0.111 0.000 1.062 281 S CB 0.601 63.723 63.200 -0.128 0.000 1.009 281 S HN 0.490 nan 8.310 nan 0.000 0.502 282 I N 2.827 123.321 120.570 -0.127 0.000 2.448 282 I HA 0.356 4.527 4.170 0.001 0.000 0.281 282 I C -0.479 175.657 176.117 0.032 0.000 1.027 282 I CA -0.215 61.046 61.300 -0.064 0.000 1.111 282 I CB 1.359 39.278 38.000 -0.135 0.000 1.236 282 I HN 0.562 nan 8.210 nan 0.000 0.452 283 E N 7.279 127.527 120.200 0.079 0.000 2.272 283 E HA 0.661 5.011 4.350 0.001 0.000 0.269 283 E C -1.133 175.573 176.600 0.178 0.000 0.877 283 E CA -0.678 55.834 56.400 0.187 0.000 0.755 283 E CB 3.246 33.052 29.700 0.176 0.000 1.192 283 E HN 0.427 nan 8.360 nan 0.000 0.422 284 I N 1.909 122.626 120.570 0.245 0.000 2.468 284 I HA 0.158 4.329 4.170 0.001 0.000 0.285 284 I C -0.744 175.447 176.117 0.124 0.000 1.039 284 I CA -1.031 60.342 61.300 0.123 0.000 1.074 284 I CB 1.747 39.756 38.000 0.015 0.000 1.228 284 I HN 0.485 nan 8.210 nan 0.000 0.436 285 D N 5.277 125.722 120.400 0.075 0.000 2.450 285 D HA 0.022 4.662 4.640 0.001 0.000 0.247 285 D C 0.301 176.628 176.300 0.045 0.000 1.162 285 D CA 0.774 54.809 54.000 0.058 0.000 0.879 285 D CB 0.639 41.461 40.800 0.035 0.000 1.163 285 D HN 0.558 nan 8.370 nan 0.000 0.472 286 S N 2.462 118.194 115.700 0.052 0.000 3.255 286 S HA -0.230 4.240 4.470 0.001 0.000 0.358 286 S C 0.990 175.610 174.600 0.034 0.000 0.915 286 S CA 0.354 58.579 58.200 0.042 0.000 1.335 286 S CB -1.164 62.046 63.200 0.017 0.000 0.938 286 S HN 0.625 nan 8.310 nan 0.000 0.550 287 L N 0.836 122.088 121.223 0.047 0.000 2.056 287 L HA 0.276 4.617 4.340 0.001 0.000 0.207 287 L C 0.430 177.326 176.870 0.042 0.000 1.078 287 L CA 1.811 56.638 54.840 -0.022 0.000 0.749 287 L CB 0.030 42.002 42.059 -0.145 0.000 0.901 287 L HN 0.691 nan 8.230 nan 0.000 0.433 288 Y N -0.055 120.206 120.300 -0.064 0.000 2.441 288 Y HA 0.297 4.848 4.550 0.001 0.000 0.334 288 Y C -0.010 175.931 175.900 0.068 0.000 1.061 288 Y CA -1.451 56.645 58.100 -0.007 0.000 1.032 288 Y CB 0.942 39.397 38.460 -0.008 0.000 1.266 288 Y HN 0.328 nan 8.280 nan 0.000 0.441 289 E N 3.780 123.733 120.200 -0.411 0.000 2.403 289 E HA -0.299 4.051 4.350 0.001 0.000 0.241 289 E C 1.099 177.652 176.600 -0.078 0.000 1.201 289 E CA 1.075 57.316 56.400 -0.265 0.000 0.721 289 E CB -1.325 28.224 29.700 -0.250 0.000 1.245 289 E HN 1.285 nan 8.360 nan 0.000 0.392 290 G N -0.322 108.453 108.800 -0.042 0.000 2.184 290 G HA2 -0.348 3.612 3.960 0.001 0.000 0.264 290 G HA3 -0.348 3.612 3.960 0.001 0.000 0.264 290 G C 0.380 175.299 174.900 0.032 0.000 0.975 290 G CA 0.369 45.467 45.100 -0.004 0.000 0.642 290 G HN 0.418 nan 8.290 nan 0.000 0.536 291 I N 2.360 122.972 120.570 0.070 0.000 2.452 291 I HA 0.200 4.371 4.170 0.001 0.000 0.287 291 I C 0.025 176.222 176.117 0.133 0.000 1.079 291 I CA -0.645 60.707 61.300 0.087 0.000 1.387 291 I CB 0.478 38.540 38.000 0.105 0.000 1.404 291 I HN 0.000 nan 8.210 nan 0.000 0.522 292 D N 5.960 126.421 120.400 0.101 0.000 2.362 292 D HA 0.107 4.748 4.640 0.001 0.000 0.242 292 D C -0.564 175.899 176.300 0.271 0.000 1.132 292 D CA 0.166 54.255 54.000 0.148 0.000 0.907 292 D CB 1.018 41.870 40.800 0.087 0.000 1.195 292 D HN 0.248 nan 8.370 nan 0.000 0.429 293 F N 2.327 122.369 119.950 0.153 0.000 2.427 293 F HA 0.370 4.894 4.527 -0.004 0.000 0.346 293 F C -1.347 174.597 175.800 0.241 0.000 1.120 293 F CA -0.829 57.298 58.000 0.211 0.000 1.033 293 F CB 0.756 39.768 39.000 0.021 0.000 1.126 293 F HN 0.158 nan 8.300 nan 0.000 0.462 294 Y N 5.578 125.657 120.300 -0.368 0.000 2.307 294 Y HA 0.479 5.029 4.550 -0.000 0.000 0.323 294 Y C -0.626 175.080 175.900 -0.324 0.000 1.100 294 Y CA -0.268 57.701 58.100 -0.219 0.000 1.140 294 Y CB 1.339 39.759 38.460 -0.066 0.000 1.159 294 Y HN 0.787 nan 8.280 nan 0.000 0.436 295 T N 2.522 116.780 114.554 -0.494 0.000 2.648 295 T HA 0.792 5.143 4.350 0.001 0.000 0.304 295 T C -1.485 173.053 174.700 -0.270 0.000 1.312 295 T CA 0.035 61.927 62.100 -0.347 0.000 1.023 295 T CB 1.005 69.705 68.868 -0.281 0.000 1.612 295 T HN 0.804 nan 8.240 nan 0.000 0.487 296 S N 0.246 115.895 115.700 -0.084 0.000 2.625 296 S HA 0.857 5.328 4.470 0.001 0.000 0.271 296 S C -1.528 173.155 174.600 0.139 0.000 1.161 296 S CA -0.793 57.391 58.200 -0.026 0.000 0.820 296 S CB 1.561 64.725 63.200 -0.061 0.000 1.137 296 S HN 1.003 nan 8.310 nan 0.000 0.470 297 I N 1.416 122.069 120.570 0.138 0.000 2.775 297 I HA 0.549 4.719 4.170 0.001 0.000 0.295 297 I C -0.716 175.473 176.117 0.121 0.000 1.287 297 I CA -0.400 61.023 61.300 0.207 0.000 1.029 297 I CB 2.326 40.544 38.000 0.364 0.000 1.282 297 I HN 1.103 nan 8.210 nan 0.000 0.426 298 T N 2.359 116.981 114.554 0.113 0.000 2.934 298 T HA 0.376 4.727 4.350 0.001 0.000 0.283 298 T C 0.956 175.726 174.700 0.118 0.000 1.005 298 T CA -0.505 61.646 62.100 0.085 0.000 1.041 298 T CB 1.830 70.738 68.868 0.066 0.000 1.042 298 T HN 0.804 nan 8.240 nan 0.000 0.505 299 R N 0.899 121.460 120.500 0.101 0.000 2.091 299 R HA -0.077 4.264 4.340 0.001 0.000 0.238 299 R C 2.496 178.911 176.300 0.192 0.000 1.136 299 R CA 1.822 58.016 56.100 0.156 0.000 0.959 299 R CB -1.093 29.270 30.300 0.104 0.000 0.856 299 R HN 0.834 nan 8.270 nan 0.000 0.437 300 A N 0.457 123.344 122.820 0.111 0.000 1.933 300 A HA -0.187 4.134 4.320 0.001 0.000 0.218 300 A C 2.169 179.784 177.584 0.052 0.000 1.175 300 A CA 1.687 53.768 52.037 0.073 0.000 0.628 300 A CB -0.492 18.533 19.000 0.043 0.000 0.814 300 A HN 0.323 nan 8.150 nan 0.000 0.444 301 R N -1.241 119.299 120.500 0.066 0.000 2.115 301 R HA -0.028 4.313 4.340 0.001 0.000 0.226 301 R C 1.691 177.997 176.300 0.011 0.000 1.100 301 R CA 1.489 57.597 56.100 0.013 0.000 0.980 301 R CB -0.796 29.521 30.300 0.027 0.000 0.875 301 R HN 0.505 nan 8.270 nan 0.000 0.445 302 F N 1.366 121.293 119.950 -0.038 0.000 2.146 302 F HA -0.050 4.479 4.527 0.003 0.000 0.298 302 F C 1.504 177.256 175.800 -0.080 0.000 1.096 302 F CA 1.744 59.723 58.000 -0.035 0.000 1.275 302 F CB -0.135 38.895 39.000 0.049 0.000 1.008 302 F HN 0.105 nan 8.300 nan 0.000 0.480 303 E N 0.086 120.229 120.200 -0.094 0.000 2.077 303 E HA -0.215 4.136 4.350 0.001 0.000 0.193 303 E C 2.037 178.438 176.600 -0.332 0.000 0.989 303 E CA 1.566 57.854 56.400 -0.186 0.000 0.800 303 E CB -0.291 29.454 29.700 0.075 0.000 0.746 303 E HN 0.574 nan 8.360 nan 0.000 0.452 304 E N 0.833 120.905 120.200 -0.213 0.000 2.077 304 E HA -0.158 4.193 4.350 0.001 0.000 0.193 304 E C 2.112 178.538 176.600 -0.290 0.000 0.989 304 E CA 0.753 57.028 56.400 -0.207 0.000 0.800 304 E CB -0.064 29.554 29.700 -0.137 0.000 0.746 304 E HN 0.215 nan 8.360 nan 0.000 0.452 305 L N 0.533 121.549 121.223 -0.346 0.000 2.191 305 L HA -0.174 4.166 4.340 0.001 0.000 0.212 305 L C 1.161 177.774 176.870 -0.428 0.000 1.103 305 L CA 1.108 55.734 54.840 -0.357 0.000 0.769 305 L CB -0.192 41.656 42.059 -0.353 0.000 0.908 305 L HN 0.126 nan 8.230 nan 0.000 0.438 306 N N -1.219 117.062 118.700 -0.698 0.000 2.184 306 N HA 0.176 4.917 4.740 0.001 0.000 0.206 306 N C 1.639 176.597 175.510 -0.920 0.000 1.151 306 N CA 0.490 52.972 53.050 -0.946 0.000 0.878 306 N CB 0.390 37.827 38.487 -1.749 0.000 1.014 306 N HN 0.132 nan 8.380 nan 0.000 0.512 307 A N 2.212 124.679 122.820 -0.589 0.000 1.894 307 A HA -0.341 3.979 4.320 0.001 0.000 0.220 307 A C 1.884 179.346 177.584 -0.204 0.000 1.237 307 A CA 2.391 54.233 52.037 -0.324 0.000 0.660 307 A CB -0.800 18.087 19.000 -0.188 0.000 0.835 307 A HN 0.547 nan 8.150 nan 0.000 0.461 308 D N 0.072 120.369 120.400 -0.172 0.000 2.144 308 D HA -0.167 4.474 4.640 0.001 0.000 0.199 308 D C 1.953 178.221 176.300 -0.054 0.000 0.984 308 D CA 1.580 55.528 54.000 -0.087 0.000 0.834 308 D CB -0.683 40.074 40.800 -0.072 0.000 0.955 308 D HN 0.543 nan 8.370 nan 0.000 0.465 309 L N -0.832 120.329 121.223 -0.104 0.000 2.072 309 L HA -0.098 4.243 4.340 0.001 0.000 0.205 309 L C 2.720 179.676 176.870 0.144 0.000 1.079 309 L CA 0.716 55.576 54.840 0.034 0.000 0.752 309 L CB -0.470 41.669 42.059 0.133 0.000 0.906 309 L HN -0.108 nan 8.230 nan 0.000 0.436 310 F N 0.828 120.699 119.950 -0.131 0.000 2.075 310 F HA -0.141 4.386 4.527 0.000 0.000 0.297 310 F C 2.785 178.539 175.800 -0.076 0.000 1.113 310 F CA 1.108 59.008 58.000 -0.167 0.000 1.218 310 F CB -1.043 37.809 39.000 -0.247 0.000 0.984 310 F HN -0.015 nan 8.300 nan 0.000 0.472 311 R N -0.160 120.423 120.500 0.140 0.000 2.127 311 R HA -0.114 4.226 4.340 0.001 0.000 0.238 311 R C 2.455 178.797 176.300 0.071 0.000 1.134 311 R CA 1.127 57.274 56.100 0.079 0.000 0.975 311 R CB -1.158 29.169 30.300 0.044 0.000 0.865 311 R HN 0.373 nan 8.270 nan 0.000 0.447 312 G N 0.780 109.625 108.800 0.074 0.000 2.470 312 G HA2 -0.272 3.689 3.960 0.001 0.000 0.220 312 G HA3 -0.272 3.689 3.960 0.001 0.000 0.220 312 G C 1.459 176.428 174.900 0.114 0.000 1.121 312 G CA 1.282 46.430 45.100 0.079 0.000 0.766 312 G HN 0.459 nan 8.290 nan 0.000 0.553 313 T N -0.775 113.839 114.554 0.101 0.000 3.051 313 T HA 0.096 4.447 4.350 0.001 0.000 0.269 313 T C 2.177 177.053 174.700 0.294 0.000 1.127 313 T CA 0.539 62.716 62.100 0.128 0.000 1.107 313 T CB -0.141 68.696 68.868 -0.052 0.000 0.898 313 T HN 0.241 nan 8.240 nan 0.000 0.517 314 L N 0.471 121.764 121.223 0.116 0.000 2.375 314 L HA 0.090 4.431 4.340 0.001 0.000 0.215 314 L C 2.269 179.089 176.870 -0.083 0.000 1.108 314 L CA 0.554 55.353 54.840 -0.069 0.000 0.830 314 L CB -0.355 41.583 42.059 -0.202 0.000 0.959 314 L HN 0.178 nan 8.230 nan 0.000 0.457 315 D N 0.860 121.275 120.400 0.024 0.000 2.097 315 D HA -0.134 4.506 4.640 0.001 0.000 0.195 315 D C -0.473 175.839 176.300 0.021 0.000 0.989 315 D CA 1.333 55.347 54.000 0.024 0.000 0.827 315 D CB -1.406 39.423 40.800 0.049 0.000 0.966 315 D HN 0.257 nan 8.370 nan 0.000 0.456 316 P HA -0.066 nan 4.420 nan 0.000 0.218 316 P C 1.801 179.084 177.300 -0.028 0.000 1.149 316 P CA 0.520 63.612 63.100 -0.014 0.000 0.817 316 P CB 0.158 31.804 31.700 -0.089 0.000 0.785 317 V N 0.144 120.057 119.914 -0.002 0.000 2.295 317 V HA -0.247 3.873 4.120 0.001 0.000 0.246 317 V C 2.227 178.314 176.094 -0.011 0.000 1.049 317 V CA 1.881 64.179 62.300 -0.005 0.000 1.024 317 V CB -1.118 30.628 31.823 -0.128 0.000 0.648 317 V HN 0.179 nan 8.190 nan 0.000 0.447 318 E N -0.109 120.054 120.200 -0.061 0.000 2.110 318 E HA -0.250 4.100 4.350 0.001 0.000 0.193 318 E C 2.286 178.921 176.600 0.058 0.000 0.988 318 E CA 1.273 57.705 56.400 0.052 0.000 0.804 318 E CB -0.149 29.590 29.700 0.064 0.000 0.745 318 E HN 0.526 nan 8.360 nan 0.000 0.458 319 K N 0.856 121.273 120.400 0.028 0.000 2.057 319 K HA -0.116 4.204 4.320 0.001 0.000 0.206 319 K C 2.143 178.761 176.600 0.030 0.000 1.050 319 K CA 1.138 57.440 56.287 0.024 0.000 0.935 319 K CB -0.086 32.417 32.500 0.006 0.000 0.715 319 K HN 0.077 nan 8.250 nan 0.000 0.439 320 A N 1.511 124.348 122.820 0.028 0.000 1.902 320 A HA -0.114 4.207 4.320 0.001 0.000 0.217 320 A C 2.142 179.768 177.584 0.071 0.000 1.181 320 A CA 1.244 53.305 52.037 0.040 0.000 0.623 320 A CB -0.576 18.445 19.000 0.035 0.000 0.818 320 A HN 0.321 nan 8.150 nan 0.000 0.443 321 L N -1.111 120.173 121.223 0.101 0.000 2.017 321 L HA -0.185 4.156 4.340 0.001 0.000 0.208 321 L C 2.859 179.779 176.870 0.085 0.000 1.073 321 L CA 1.669 56.581 54.840 0.121 0.000 0.745 321 L CB -0.530 41.629 42.059 0.168 0.000 0.894 321 L HN 0.430 nan 8.230 nan 0.000 0.432 322 R N 0.436 120.979 120.500 0.072 0.000 2.083 322 R HA -0.204 4.137 4.340 0.001 0.000 0.237 322 R C 1.749 178.076 176.300 0.044 0.000 1.137 322 R CA 2.201 58.333 56.100 0.053 0.000 0.951 322 R CB -0.396 29.931 30.300 0.046 0.000 0.851 322 R HN 0.368 nan 8.270 nan 0.000 0.434 323 D N -0.024 120.401 120.400 0.042 0.000 2.219 323 D HA -0.092 4.549 4.640 0.001 0.000 0.205 323 D C 1.337 177.662 176.300 0.041 0.000 0.970 323 D CA 1.298 55.320 54.000 0.036 0.000 0.851 323 D CB -0.053 40.765 40.800 0.031 0.000 0.943 323 D HN 0.361 nan 8.370 nan 0.000 0.488 324 A N 0.204 123.055 122.820 0.050 0.000 2.251 324 A HA 0.015 4.336 4.320 0.001 0.000 0.209 324 A C 0.662 178.276 177.584 0.050 0.000 1.187 324 A CA 0.025 52.094 52.037 0.053 0.000 0.823 324 A CB -0.233 18.807 19.000 0.066 0.000 0.846 324 A HN 0.130 nan 8.150 nan 0.000 0.486 325 K N -1.135 119.292 120.400 0.046 0.000 3.071 325 K HA -0.160 4.160 4.320 0.001 0.000 0.265 325 K C -0.874 175.752 176.600 0.043 0.000 1.060 325 K CA 0.741 57.052 56.287 0.040 0.000 0.767 325 K CB -1.992 30.528 32.500 0.034 0.000 1.241 325 K HN 0.529 nan 8.250 nan 0.000 0.486 326 L N -0.084 121.171 121.223 0.054 0.000 2.341 326 L HA 0.407 4.747 4.340 0.001 0.000 0.267 326 L C 0.045 176.950 176.870 0.059 0.000 1.009 326 L CA -1.115 53.759 54.840 0.057 0.000 0.819 326 L CB 1.807 43.910 42.059 0.074 0.000 1.323 326 L HN 0.026 nan 8.230 nan 0.000 0.425 327 D N 0.241 120.667 120.400 0.043 0.000 2.193 327 D HA 0.156 4.796 4.640 0.001 0.000 0.249 327 D C 1.014 177.345 176.300 0.052 0.000 1.034 327 D CA -0.554 53.463 54.000 0.027 0.000 0.902 327 D CB 1.324 42.123 40.800 -0.001 0.000 1.182 327 D HN 0.531 nan 8.370 nan 0.000 0.436 328 K N 0.826 121.245 120.400 0.032 0.000 2.218 328 K HA -0.197 4.123 4.320 0.001 0.000 0.205 328 K C 1.431 178.127 176.600 0.161 0.000 1.046 328 K CA 1.599 57.948 56.287 0.104 0.000 0.933 328 K CB -0.412 31.923 32.500 -0.276 0.000 0.728 328 K HN 0.334 nan 8.250 nan 0.000 0.454 329 S N 0.500 116.217 115.700 0.029 0.000 2.555 329 S HA -0.075 4.396 4.470 0.001 0.000 0.230 329 S C 1.568 176.139 174.600 -0.049 0.000 0.978 329 S CA 0.430 58.633 58.200 0.005 0.000 0.934 329 S CB -0.036 63.147 63.200 -0.029 0.000 0.766 329 S HN 0.463 nan 8.310 nan 0.000 0.533 330 Q N 0.136 119.910 119.800 -0.043 0.000 2.360 330 Q HA 0.286 4.627 4.340 0.001 0.000 0.202 330 Q C -0.414 175.433 176.000 -0.254 0.000 0.915 330 Q CA -0.056 55.660 55.803 -0.144 0.000 0.943 330 Q CB 0.227 28.941 28.738 -0.041 0.000 1.064 330 Q HN 0.490 nan 8.270 nan 0.000 0.511 331 I N 1.366 121.865 120.570 -0.118 0.000 2.396 331 I HA -0.015 4.156 4.170 0.001 0.000 0.289 331 I C 1.176 177.146 176.117 -0.245 0.000 1.056 331 I CA 0.273 61.502 61.300 -0.119 0.000 1.365 331 I CB 0.549 38.521 38.000 -0.047 0.000 1.407 331 I HN 0.197 nan 8.210 nan 0.000 0.509 332 H N 3.782 122.828 119.070 -0.041 0.000 2.465 332 H HA 0.189 4.745 4.556 0.001 0.000 0.289 332 H C -0.311 174.965 175.328 -0.087 0.000 1.022 332 H CA 0.638 56.655 56.048 -0.051 0.000 1.340 332 H CB 0.968 30.709 29.762 -0.034 0.000 1.437 332 H HN 0.521 nan 8.280 nan 0.000 0.539 333 D N 0.397 120.795 120.400 -0.004 0.000 2.857 333 D HA 0.373 5.014 4.640 0.001 0.000 0.227 333 D C -0.417 175.785 176.300 -0.163 0.000 1.192 333 D CA -0.380 53.571 54.000 -0.083 0.000 0.857 333 D CB 2.900 43.673 40.800 -0.044 0.000 1.645 333 D HN -0.018 nan 8.370 nan 0.000 0.482 334 I N 1.180 121.616 120.570 -0.223 0.000 2.436 334 I HA 0.323 4.494 4.170 0.001 0.000 0.289 334 I C -0.495 175.491 176.117 -0.218 0.000 1.010 334 I CA -0.933 60.222 61.300 -0.242 0.000 1.098 334 I CB 2.232 40.022 38.000 -0.350 0.000 1.266 334 I HN -0.060 nan 8.210 nan 0.000 0.434 335 V N 6.998 126.823 119.914 -0.148 0.000 2.495 335 V HA 0.457 4.578 4.120 0.001 0.000 0.298 335 V C -0.114 175.964 176.094 -0.027 0.000 1.031 335 V CA -0.615 61.574 62.300 -0.185 0.000 0.871 335 V CB 2.054 33.797 31.823 -0.132 0.000 0.988 335 V HN 0.471 nan 8.190 nan 0.000 0.432 336 L N 5.387 126.592 121.223 -0.030 0.000 2.287 336 L HA 0.739 5.080 4.340 0.001 0.000 0.287 336 L C -0.462 176.496 176.870 0.147 0.000 1.022 336 L CA -0.547 54.354 54.840 0.101 0.000 0.814 336 L CB 1.697 43.785 42.059 0.048 0.000 1.217 336 L HN 0.521 nan 8.230 nan 0.000 0.420 337 V N 2.826 122.855 119.914 0.193 0.000 2.876 337 V HA 0.995 5.116 4.120 0.001 0.000 0.312 337 V C -0.270 175.937 176.094 0.188 0.000 1.085 337 V CA 0.219 62.622 62.300 0.171 0.000 0.945 337 V CB 1.904 33.810 31.823 0.138 0.000 1.017 337 V HN 0.922 nan 8.190 nan 0.000 0.428 338 G N 3.650 112.558 108.800 0.180 0.000 3.225 338 G HA2 0.198 4.159 3.960 0.001 0.000 0.686 338 G HA3 0.198 4.159 3.960 0.001 0.000 0.686 338 G C 0.601 175.610 174.900 0.181 0.000 1.105 338 G CA -0.173 45.045 45.100 0.196 0.000 0.831 338 G HN 1.958 nan 8.290 nan 0.000 0.578 339 G N 0.653 109.556 108.800 0.171 0.000 2.507 339 G HA2 -0.106 3.855 3.960 0.001 0.000 0.221 339 G HA3 -0.106 3.855 3.960 0.001 0.000 0.221 339 G C 1.991 176.974 174.900 0.138 0.000 1.119 339 G CA 2.032 47.206 45.100 0.123 0.000 0.751 339 G HN 1.379 nan 8.290 nan 0.000 0.574 340 S N 0.131 115.940 115.700 0.182 0.000 2.515 340 S HA -0.055 4.415 4.470 0.001 0.000 0.231 340 S C 2.491 177.198 174.600 0.179 0.000 0.987 340 S CA 1.396 59.729 58.200 0.222 0.000 0.936 340 S CB -0.235 63.158 63.200 0.321 0.000 0.766 340 S HN 0.737 nan 8.310 nan 0.000 0.528 341 T N 0.042 114.702 114.554 0.177 0.000 3.113 341 T HA 0.074 4.424 4.350 0.001 0.000 0.263 341 T C 1.477 176.208 174.700 0.050 0.000 1.143 341 T CA 0.372 62.561 62.100 0.148 0.000 1.090 341 T CB -0.228 68.758 68.868 0.197 0.000 0.922 341 T HN 0.299 nan 8.240 nan 0.000 0.521 342 R N 0.428 120.960 120.500 0.055 0.000 2.189 342 R HA 0.228 4.569 4.340 0.001 0.000 0.218 342 R C 0.534 176.828 176.300 -0.010 0.000 1.074 342 R CA 0.300 56.413 56.100 0.022 0.000 0.991 342 R CB -0.432 29.887 30.300 0.032 0.000 0.883 342 R HN 0.467 nan 8.270 nan 0.000 0.457 343 I N 2.907 123.463 120.570 -0.025 0.000 2.664 343 I HA -0.049 4.122 4.170 0.001 0.000 0.284 343 I C -1.494 174.543 176.117 -0.134 0.000 1.154 343 I CA -1.258 59.996 61.300 -0.078 0.000 1.402 343 I CB 0.683 38.568 38.000 -0.192 0.000 1.395 343 I HN -0.152 nan 8.210 nan 0.000 0.545 344 P HA -0.243 nan 4.420 nan 0.000 0.215 344 P C 1.569 178.797 177.300 -0.122 0.000 1.163 344 P CA 1.248 64.303 63.100 -0.075 0.000 0.894 344 P CB 0.182 31.865 31.700 -0.028 0.000 0.791 345 K N -0.315 119.994 120.400 -0.151 0.000 2.103 345 K HA -0.131 4.189 4.320 0.001 0.000 0.207 345 K C 1.923 178.354 176.600 -0.281 0.000 1.048 345 K CA 1.410 57.592 56.287 -0.176 0.000 0.930 345 K CB -1.051 31.376 32.500 -0.121 0.000 0.716 345 K HN 0.002 nan 8.250 nan 0.000 0.444 346 I N 0.825 121.122 120.570 -0.455 0.000 2.252 346 I HA -0.246 3.925 4.170 0.001 0.000 0.245 346 I C 2.216 178.174 176.117 -0.265 0.000 1.102 346 I CA 1.470 62.534 61.300 -0.393 0.000 1.385 346 I CB -1.074 36.697 38.000 -0.383 0.000 1.064 346 I HN 0.375 nan 8.210 nan 0.000 0.414 347 Q N 0.532 120.199 119.800 -0.221 0.000 2.084 347 Q HA -0.255 4.086 4.340 0.001 0.000 0.202 347 Q C 2.233 178.158 176.000 -0.126 0.000 0.978 347 Q CA 1.678 57.371 55.803 -0.183 0.000 0.844 347 Q CB -0.123 28.539 28.738 -0.127 0.000 0.898 347 Q HN 0.234 nan 8.270 nan 0.000 0.426 348 K N 1.135 121.478 120.400 -0.096 0.000 2.057 348 K HA -0.125 4.196 4.320 0.001 0.000 0.207 348 K C 1.795 178.377 176.600 -0.029 0.000 1.049 348 K CA 1.163 57.420 56.287 -0.050 0.000 0.931 348 K CB -0.355 32.122 32.500 -0.039 0.000 0.714 348 K HN 0.127 nan 8.250 nan 0.000 0.440 349 L N 0.089 121.284 121.223 -0.048 0.000 2.042 349 L HA -0.180 4.160 4.340 0.001 0.000 0.210 349 L C 2.303 179.190 176.870 0.029 0.000 1.076 349 L CA 0.835 55.671 54.840 -0.006 0.000 0.749 349 L CB -0.489 41.557 42.059 -0.021 0.000 0.893 349 L HN 0.227 nan 8.230 nan 0.000 0.432 350 L N -0.392 120.805 121.223 -0.043 0.000 2.056 350 L HA -0.225 4.116 4.340 0.001 0.000 0.207 350 L C 2.550 179.537 176.870 0.195 0.000 1.078 350 L CA 1.695 56.543 54.840 0.013 0.000 0.749 350 L CB -0.584 41.309 42.059 -0.277 0.000 0.901 350 L HN 0.252 nan 8.230 nan 0.000 0.433 351 Q N -0.893 118.955 119.800 0.081 0.000 2.050 351 Q HA -0.231 4.110 4.340 0.001 0.000 0.202 351 Q C 1.736 177.815 176.000 0.131 0.000 0.980 351 Q CA 2.012 57.879 55.803 0.106 0.000 0.840 351 Q CB -0.006 28.747 28.738 0.025 0.000 0.898 351 Q HN 0.517 nan 8.270 nan 0.000 0.424 352 D N -0.180 120.273 120.400 0.089 0.000 2.117 352 D HA -0.164 4.477 4.640 0.001 0.000 0.197 352 D C 1.484 177.819 176.300 0.059 0.000 0.987 352 D CA 0.816 54.853 54.000 0.061 0.000 0.829 352 D CB -0.404 40.422 40.800 0.044 0.000 0.961 352 D HN 0.248 nan 8.370 nan 0.000 0.460 353 F N 0.399 120.314 119.950 -0.058 0.000 2.120 353 F HA -0.183 4.344 4.527 0.001 0.000 0.300 353 F C 1.290 176.903 175.800 -0.312 0.000 1.095 353 F CA 1.220 59.103 58.000 -0.196 0.000 1.249 353 F CB -0.279 38.565 39.000 -0.260 0.000 0.995 353 F HN -0.140 nan 8.300 nan 0.000 0.480 354 F N 1.205 121.189 119.950 0.057 0.000 2.873 354 F HA 0.195 4.722 4.527 0.001 0.000 0.289 354 F C 1.016 176.777 175.800 -0.065 0.000 1.206 354 F CA 0.061 58.038 58.000 -0.037 0.000 1.401 354 F CB -1.182 37.847 39.000 0.048 0.000 0.996 354 F HN 0.047 nan 8.300 nan 0.000 0.511 355 N N 1.162 119.864 118.700 0.004 0.000 2.714 355 N HA -0.239 4.502 4.740 0.001 0.000 0.252 355 N C 1.165 176.692 175.510 0.030 0.000 1.014 355 N CA 0.344 53.392 53.050 -0.005 0.000 0.735 355 N CB -0.783 37.689 38.487 -0.026 0.000 0.924 355 N HN 0.776 nan 8.380 nan 0.000 0.540 356 G N 0.033 108.862 108.800 0.048 0.000 2.162 356 G HA2 -0.369 3.591 3.960 0.001 0.000 0.260 356 G HA3 -0.369 3.591 3.960 0.001 0.000 0.260 356 G C 0.077 174.997 174.900 0.033 0.000 0.976 356 G CA 0.794 45.915 45.100 0.034 0.000 0.655 356 G HN 0.672 nan 8.290 nan 0.000 0.533 357 K N 0.879 121.313 120.400 0.058 0.000 2.485 357 K HA 0.203 4.524 4.320 0.001 0.000 0.277 357 K C 0.412 177.003 176.600 -0.016 0.000 0.990 357 K CA -0.022 56.277 56.287 0.019 0.000 0.994 357 K CB 0.304 32.813 32.500 0.014 0.000 0.906 357 K HN 0.179 nan 8.250 nan 0.000 0.488 358 E N 3.361 123.540 120.200 -0.035 0.000 2.373 358 E HA 0.093 4.443 4.350 0.001 0.000 0.267 358 E C -0.242 176.305 176.600 -0.088 0.000 1.032 358 E CA -0.063 56.308 56.400 -0.048 0.000 0.889 358 E CB 0.642 30.320 29.700 -0.037 0.000 0.984 358 E HN 0.418 nan 8.360 nan 0.000 0.425 359 L N 2.400 123.566 121.223 -0.096 0.000 2.334 359 L HA 0.331 4.672 4.340 0.001 0.000 0.275 359 L C 0.537 177.310 176.870 -0.162 0.000 1.036 359 L CA -0.870 53.885 54.840 -0.142 0.000 0.807 359 L CB 0.846 42.824 42.059 -0.134 0.000 1.231 359 L HN 0.169 nan 8.230 nan 0.000 0.438 360 N N 3.012 121.550 118.700 -0.270 0.000 2.401 360 N HA 0.121 4.862 4.740 0.001 0.000 0.255 360 N C 0.144 175.441 175.510 -0.356 0.000 1.110 360 N CA -0.048 52.734 53.050 -0.448 0.000 0.949 360 N CB 1.145 39.074 38.487 -0.930 0.000 1.110 360 N HN 0.672 nan 8.380 nan 0.000 0.490 361 K N -1.317 119.041 120.400 -0.070 0.000 2.618 361 K HA 0.047 4.368 4.320 0.001 0.000 0.205 361 K C 1.026 177.725 176.600 0.165 0.000 1.445 361 K CA -0.208 56.124 56.287 0.076 0.000 1.034 361 K CB -0.163 32.342 32.500 0.009 0.000 1.209 361 K HN 0.220 nan 8.250 nan 0.000 0.627 362 S N 1.224 117.049 115.700 0.209 0.000 2.419 362 S HA -0.051 4.419 4.470 0.001 0.000 0.235 362 S C 1.022 175.651 174.600 0.050 0.000 1.019 362 S CA 0.300 58.570 58.200 0.116 0.000 0.982 362 S CB -0.711 62.552 63.200 0.104 0.000 0.789 362 S HN 0.345 nan 8.310 nan 0.000 0.490 363 I N 2.830 123.422 120.570 0.037 0.000 2.416 363 I HA 0.115 4.286 4.170 0.001 0.000 0.288 363 I C 0.649 176.762 176.117 -0.008 0.000 1.051 363 I CA -0.447 60.767 61.300 -0.143 0.000 1.375 363 I CB 0.393 38.069 38.000 -0.540 0.000 1.407 363 I HN 0.267 nan 8.210 nan 0.000 0.516 364 N N 9.148 127.843 118.700 -0.008 0.000 2.256 364 N HA -0.058 4.683 4.740 0.001 0.000 0.277 364 N C -1.307 174.234 175.510 0.052 0.000 1.362 364 N CA -0.845 52.221 53.050 0.025 0.000 0.861 364 N CB 0.776 39.276 38.487 0.021 0.000 1.136 364 N HN 0.405 nan 8.380 nan 0.000 0.492 365 P HA -0.192 nan 4.420 nan 0.000 0.218 365 P C 0.022 177.401 177.300 0.131 0.000 1.146 365 P CA 1.296 64.463 63.100 0.112 0.000 0.813 365 P CB 0.253 32.022 31.700 0.115 0.000 0.778 366 D N -0.030 120.433 120.400 0.104 0.000 2.277 366 D HA -0.058 4.583 4.640 0.001 0.000 0.208 366 D C 1.517 177.929 176.300 0.187 0.000 0.962 366 D CA 0.890 54.975 54.000 0.142 0.000 0.865 366 D CB 0.105 40.868 40.800 -0.061 0.000 0.939 366 D HN 0.439 nan 8.370 nan 0.000 0.510 367 E N 0.075 120.348 120.200 0.122 0.000 2.511 367 E HA 0.213 4.564 4.350 0.001 0.000 0.209 367 E C 1.838 178.521 176.600 0.139 0.000 0.986 367 E CA -0.060 56.419 56.400 0.132 0.000 0.974 367 E CB 0.590 30.355 29.700 0.108 0.000 1.030 367 E HN 0.040 nan 8.360 nan 0.000 0.490 368 A N 1.213 124.090 122.820 0.095 0.000 1.917 368 A HA -0.180 4.140 4.320 0.001 0.000 0.219 368 A C 2.395 180.038 177.584 0.098 0.000 1.182 368 A CA 1.365 53.432 52.037 0.051 0.000 0.633 368 A CB -0.670 18.378 19.000 0.080 0.000 0.819 368 A HN 0.125 nan 8.150 nan 0.000 0.448 369 V N -0.350 119.619 119.914 0.092 0.000 2.307 369 V HA -0.216 3.905 4.120 0.001 0.000 0.245 369 V C 3.057 179.189 176.094 0.063 0.000 1.045 369 V CA 1.888 64.221 62.300 0.055 0.000 1.024 369 V CB -1.246 30.585 31.823 0.014 0.000 0.651 369 V HN 0.630 nan 8.190 nan 0.000 0.449 370 A N -1.084 121.787 122.820 0.086 0.000 1.902 370 A HA -0.286 4.035 4.320 0.001 0.000 0.217 370 A C 2.157 179.798 177.584 0.094 0.000 1.181 370 A CA 2.130 54.210 52.037 0.071 0.000 0.623 370 A CB -0.847 18.199 19.000 0.077 0.000 0.818 370 A HN 0.638 nan 8.150 nan 0.000 0.443 371 Y N 0.453 120.750 120.300 -0.005 0.000 2.097 371 Y HA -0.186 4.364 4.550 0.001 0.000 0.282 371 Y C 2.550 178.436 175.900 -0.025 0.000 1.152 371 Y CA 1.734 59.827 58.100 -0.011 0.000 1.136 371 Y CB -0.522 37.917 38.460 -0.034 0.000 0.975 371 Y HN 0.295 nan 8.280 nan 0.000 0.498 372 G N -0.767 108.187 108.800 0.257 0.000 2.422 372 G HA2 -0.230 3.730 3.960 0.001 0.000 0.218 372 G HA3 -0.230 3.730 3.960 0.001 0.000 0.218 372 G C 1.708 176.620 174.900 0.020 0.000 1.140 372 G CA 0.754 45.931 45.100 0.128 0.000 0.775 372 G HN 0.581 nan 8.290 nan 0.000 0.545 373 A N 1.092 123.917 122.820 0.008 0.000 1.930 373 A HA 0.362 4.683 4.320 0.001 0.000 0.217 373 A C 2.788 180.352 177.584 -0.035 0.000 1.175 373 A CA 1.972 53.992 52.037 -0.028 0.000 0.627 373 A CB -0.665 18.320 19.000 -0.025 0.000 0.815 373 A HN 0.675 nan 8.150 nan 0.000 0.443 374 A N -0.385 122.418 122.820 -0.028 0.000 1.877 374 A HA -0.027 4.294 4.320 0.001 0.000 0.216 374 A C 2.222 179.767 177.584 -0.065 0.000 1.186 374 A CA 1.820 53.839 52.037 -0.030 0.000 0.620 374 A CB -1.028 17.944 19.000 -0.045 0.000 0.822 374 A HN 0.382 nan 8.150 nan 0.000 0.443 375 V N -0.196 119.631 119.914 -0.145 0.000 2.287 375 V HA -0.301 3.820 4.120 0.001 0.000 0.248 375 V C 2.761 178.685 176.094 -0.284 0.000 1.053 375 V CA 2.457 64.536 62.300 -0.368 0.000 1.027 375 V CB -0.743 30.910 31.823 -0.282 0.000 0.646 375 V HN 0.692 nan 8.190 nan 0.000 0.447 376 Q N -0.053 119.658 119.800 -0.147 0.000 2.224 376 Q HA -0.039 4.301 4.340 0.001 0.000 0.203 376 Q C 2.079 178.030 176.000 -0.082 0.000 0.970 376 Q CA 1.690 57.430 55.803 -0.106 0.000 0.865 376 Q CB -0.483 28.208 28.738 -0.077 0.000 0.922 376 Q HN 0.627 nan 8.270 nan 0.000 0.445 377 A N 0.020 122.800 122.820 -0.066 0.000 1.898 377 A HA -0.009 4.312 4.320 0.001 0.000 0.216 377 A C 2.249 179.819 177.584 -0.023 0.000 1.181 377 A CA 1.610 53.627 52.037 -0.034 0.000 0.620 377 A CB -1.045 17.946 19.000 -0.016 0.000 0.819 377 A HN 0.465 nan 8.150 nan 0.000 0.442 378 A N 0.080 122.884 122.820 -0.026 0.000 1.902 378 A HA -0.094 4.227 4.320 0.001 0.000 0.217 378 A C 2.112 179.686 177.584 -0.017 0.000 1.181 378 A CA 1.545 53.596 52.037 0.024 0.000 0.623 378 A CB -0.624 18.461 19.000 0.141 0.000 0.818 378 A HN 0.500 nan 8.150 nan 0.000 0.443 379 I N -0.852 119.670 120.570 -0.080 0.000 2.226 379 I HA -0.213 3.958 4.170 0.001 0.000 0.245 379 I C 1.828 177.928 176.117 -0.027 0.000 1.100 379 I CA 0.855 62.120 61.300 -0.059 0.000 1.374 379 I CB -0.237 37.715 38.000 -0.080 0.000 1.057 379 I HN 0.193 nan 8.210 nan 0.000 0.413 380 L N -0.534 120.673 121.223 -0.027 0.000 2.552 380 L HA 0.090 4.430 4.340 0.001 0.000 0.227 380 L C 0.836 177.702 176.870 -0.007 0.000 1.146 380 L CA 0.881 55.712 54.840 -0.015 0.000 0.858 380 L CB -0.752 41.296 42.059 -0.017 0.000 0.969 380 L HN 0.146 nan 8.230 nan 0.000 0.451 381 S N 0.000 115.698 115.700 -0.003 0.000 2.498 381 S HA 0.000 4.471 4.470 0.001 0.000 0.327 381 S CA 0.000 58.202 58.200 0.003 0.000 1.107 381 S CB 0.000 63.201 63.200 0.002 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517