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 1vl2_1_C DATA FIRST_RESID 2 DATA SEQUENCE KEKVVLAYSG GLDTSVILKW LCEKGFDVIA YVANVGQKDD FVAIKEKALK DATA SEQUENCE TGASKVYVED LRREFVTDYI FTALLGNAMY EGRYLLGTAI ARPLIAKRQV DATA SEQUENCE EIAEKEGAQY VAHGATGKGN DQVRFELTYA ALNPNLKVIS PWKDPEFLAK DATA SEQUENCE FKXXTDLINY AMEKGIPIKV SKKRPYSEDE NLMHISHEAG KLEDPAHIPD DATA SEQUENCE EDVFTWTVSP KDAPDEETLL EIHFENGIPV KVVNLKDGTE KTDPLELFEY DATA SEQUENCE LNEVGAKNGV GRLDMVENRF IGIKSRGVYE TPGATILWIA HRDLEGITMD DATA SEQUENCE KEVMHLRDML APKFAELIYN GFWFSPEMEF LLAAFRKAQE NVTGKVTVSI DATA SEQUENCE YKGNVMPVAR YSPYSLYNPX XXXXXXXGGF DATDSKGFIN IHALRLKVHQ DATA SEQUENCE LVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.623 176.600 0.039 0.000 0.988 2 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 2 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 3 E N 2.067 122.297 120.200 0.049 0.000 2.415 3 E HA 0.205 4.554 4.350 -0.001 0.000 0.263 3 E C -0.872 175.873 176.600 0.242 0.000 0.995 3 E CA 0.103 56.614 56.400 0.184 0.000 0.915 3 E CB 1.107 30.946 29.700 0.231 0.000 0.951 3 E HN 0.372 nan 8.360 nan 0.000 0.449 4 K N 1.218 121.755 120.400 0.228 0.000 2.138 4 K HA 0.427 4.747 4.320 -0.001 0.000 0.263 4 K C -0.691 176.001 176.600 0.153 0.000 0.965 4 K CA -0.605 55.776 56.287 0.157 0.000 0.868 4 K CB 2.027 34.583 32.500 0.093 0.000 1.083 4 K HN 0.181 nan 8.250 nan 0.000 0.443 5 V N 3.729 123.656 119.914 0.022 0.000 2.588 5 V HA 0.352 4.472 4.120 -0.001 0.000 0.304 5 V C -1.102 174.956 176.094 -0.061 0.000 1.042 5 V CA -0.759 61.491 62.300 -0.084 0.000 0.877 5 V CB 1.949 33.542 31.823 -0.383 0.000 0.996 5 V HN 0.451 nan 8.190 nan 0.000 0.425 6 V N 7.772 127.645 119.914 -0.068 0.000 2.364 6 V HA 0.404 4.523 4.120 -0.001 0.000 0.272 6 V C -0.110 175.969 176.094 -0.025 0.000 1.036 6 V CA -0.423 61.849 62.300 -0.047 0.000 0.880 6 V CB 1.179 32.936 31.823 -0.110 0.000 0.991 6 V HN 0.731 nan 8.190 nan 0.000 0.460 7 L N 5.586 126.830 121.223 0.035 0.000 2.296 7 L HA 0.792 5.131 4.340 -0.001 0.000 0.286 7 L C 0.594 177.577 176.870 0.189 0.000 1.023 7 L CA -0.222 54.650 54.840 0.054 0.000 0.812 7 L CB 1.280 43.352 42.059 0.022 0.000 1.223 7 L HN 0.685 nan 8.230 nan 0.000 0.421 8 A N 5.032 127.968 122.820 0.193 0.000 2.473 8 A HA 0.195 4.515 4.320 -0.001 0.000 0.282 8 A C -1.088 176.597 177.584 0.167 0.000 1.163 8 A CA 0.070 52.243 52.037 0.227 0.000 0.827 8 A CB -0.877 18.270 19.000 0.245 0.000 1.098 8 A HN 0.678 nan 8.150 nan 0.000 0.515 9 Y N 3.233 123.529 120.300 -0.007 0.000 2.328 9 Y HA 0.389 4.938 4.550 -0.001 0.000 0.337 9 Y C 1.162 177.054 175.900 -0.013 0.000 0.966 9 Y CA -0.423 57.677 58.100 0.001 0.000 1.136 9 Y CB 1.753 40.227 38.460 0.024 0.000 1.170 9 Y HN 0.644 nan 8.280 nan 0.000 0.470 10 S N 2.223 117.607 115.700 -0.527 0.000 2.503 10 S HA 0.290 4.759 4.470 -0.001 0.000 0.215 10 S C 1.482 175.736 174.600 -0.578 0.000 1.003 10 S CA 0.364 58.323 58.200 -0.402 0.000 0.910 10 S CB 0.162 63.230 63.200 -0.220 0.000 0.790 10 S HN 1.571 nan 8.310 nan 0.000 0.514 11 G N 0.668 108.766 108.800 -1.171 0.000 2.195 11 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.246 11 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.246 11 G C 0.506 175.220 174.900 -0.309 0.000 0.984 11 G CA -0.068 44.600 45.100 -0.721 0.000 0.633 11 G HN 1.046 nan 8.290 nan 0.000 0.525 12 G N -0.774 107.868 108.800 -0.263 0.000 2.621 12 G HA2 0.564 4.523 3.960 -0.001 0.000 0.271 12 G HA3 0.564 4.523 3.960 -0.001 0.000 0.271 12 G C 1.159 176.041 174.900 -0.030 0.000 1.236 12 G CA 0.156 45.192 45.100 -0.107 0.000 0.958 12 G HN 0.813 nan 8.290 nan 0.000 0.512 13 L N -0.439 120.789 121.223 0.009 0.000 2.017 13 L HA -0.026 4.314 4.340 -0.001 0.000 0.208 13 L C 2.293 179.205 176.870 0.069 0.000 1.073 13 L CA 2.284 57.152 54.840 0.046 0.000 0.745 13 L CB -0.676 41.409 42.059 0.044 0.000 0.894 13 L HN 0.532 nan 8.230 nan 0.000 0.432 14 D N -0.768 119.690 120.400 0.097 0.000 2.103 14 D HA -0.209 4.431 4.640 -0.001 0.000 0.190 14 D C 2.210 178.564 176.300 0.090 0.000 0.997 14 D CA 2.331 56.431 54.000 0.166 0.000 0.833 14 D CB -0.631 40.364 40.800 0.325 0.000 0.961 14 D HN 0.553 nan 8.370 nan 0.000 0.447 15 T N -2.166 112.440 114.554 0.087 0.000 2.962 15 T HA -0.025 4.324 4.350 -0.001 0.000 0.270 15 T C 2.053 176.939 174.700 0.310 0.000 1.088 15 T CA 1.166 63.350 62.100 0.140 0.000 1.127 15 T CB -0.239 68.698 68.868 0.116 0.000 0.883 15 T HN -0.090 nan 8.240 nan 0.000 0.493 16 S N 1.125 117.007 115.700 0.302 0.000 2.368 16 S HA -0.016 4.453 4.470 -0.001 0.000 0.224 16 S C 2.212 176.936 174.600 0.206 0.000 1.029 16 S CA 0.984 59.391 58.200 0.345 0.000 0.988 16 S CB -0.545 62.813 63.200 0.263 0.000 0.838 16 S HN 0.389 nan 8.310 nan 0.000 0.462 17 V N 2.196 122.191 119.914 0.135 0.000 2.343 17 V HA -0.157 3.963 4.120 -0.001 0.000 0.247 17 V C 2.066 178.231 176.094 0.118 0.000 1.051 17 V CA 1.503 63.868 62.300 0.109 0.000 1.036 17 V CB -0.651 31.069 31.823 -0.172 0.000 0.654 17 V HN 0.439 nan 8.190 nan 0.000 0.451 18 I N -0.447 120.136 120.570 0.022 0.000 2.226 18 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 18 I C 2.394 178.597 176.117 0.143 0.000 1.100 18 I CA 1.365 62.667 61.300 0.004 0.000 1.374 18 I CB -0.383 37.490 38.000 -0.212 0.000 1.057 18 I HN 0.332 nan 8.210 nan 0.000 0.413 19 L N 1.287 122.581 121.223 0.120 0.000 2.017 19 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 19 L C 2.386 179.331 176.870 0.125 0.000 1.073 19 L CA 1.992 56.873 54.840 0.067 0.000 0.745 19 L CB -0.790 41.238 42.059 -0.051 0.000 0.894 19 L HN 0.033 nan 8.230 nan 0.000 0.432 20 K N -0.851 119.666 120.400 0.195 0.000 2.009 20 K HA -0.286 4.033 4.320 -0.001 0.000 0.210 20 K C 1.996 178.799 176.600 0.339 0.000 1.049 20 K CA 2.121 58.553 56.287 0.242 0.000 0.929 20 K CB -1.190 31.488 32.500 0.295 0.000 0.714 20 K HN 0.490 nan 8.250 nan 0.000 0.440 21 W N 0.961 122.403 121.300 0.236 0.000 2.338 21 W HA -0.153 4.506 4.660 -0.001 0.000 0.304 21 W C 1.565 178.179 176.519 0.158 0.000 1.212 21 W CA 1.923 59.405 57.345 0.227 0.000 1.264 21 W CB -0.254 29.320 29.460 0.191 0.000 1.142 21 W HN 0.106 nan 8.180 nan 0.000 0.512 22 L N -0.964 120.403 121.223 0.240 0.000 2.109 22 L HA -0.248 4.091 4.340 -0.001 0.000 0.207 22 L C 2.521 179.468 176.870 0.128 0.000 1.086 22 L CA 1.242 56.154 54.840 0.120 0.000 0.760 22 L CB -1.195 40.888 42.059 0.041 0.000 0.910 22 L HN -0.026 nan 8.230 nan 0.000 0.437 23 C N -0.086 119.269 119.300 0.093 0.000 2.413 23 C HA -0.138 4.321 4.460 -0.001 0.000 0.276 23 C C 2.711 177.698 174.990 -0.005 0.000 1.248 23 C CA 0.586 59.634 59.018 0.050 0.000 1.742 23 C CB -0.698 27.069 27.740 0.044 0.000 2.017 23 C HN 0.490 nan 8.230 nan 0.000 0.481 24 E N 0.766 120.962 120.200 -0.007 0.000 2.150 24 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 24 E C 1.914 178.419 176.600 -0.158 0.000 0.985 24 E CA 0.866 57.235 56.400 -0.051 0.000 0.814 24 E CB -0.299 29.413 29.700 0.019 0.000 0.752 24 E HN 0.664 nan 8.360 nan 0.000 0.466 25 K N -0.520 119.729 120.400 -0.252 0.000 2.525 25 K HA 0.022 4.341 4.320 -0.001 0.000 0.192 25 K C 1.035 177.398 176.600 -0.395 0.000 1.029 25 K CA 0.549 56.626 56.287 -0.352 0.000 1.029 25 K CB 0.406 32.639 32.500 -0.445 0.000 0.814 25 K HN 0.220 nan 8.250 nan 0.000 0.503 26 G N 0.843 109.474 108.800 -0.283 0.000 2.179 26 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.220 26 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.220 26 G C -0.080 174.637 174.900 -0.305 0.000 0.990 26 G CA -0.606 44.319 45.100 -0.291 0.000 0.646 26 G HN 0.126 nan 8.290 nan 0.000 0.517 27 F N 1.635 121.493 119.950 -0.154 0.000 2.429 27 F HA 0.454 4.981 4.527 -0.001 0.000 0.348 27 F C 0.841 176.586 175.800 -0.091 0.000 1.109 27 F CA -0.545 57.369 58.000 -0.143 0.000 1.232 27 F CB 0.799 39.684 39.000 -0.190 0.000 1.157 27 F HN 0.006 nan 8.300 nan 0.000 0.564 28 D N 3.020 123.506 120.400 0.143 0.000 2.359 28 D HA 0.155 4.795 4.640 -0.001 0.000 0.250 28 D C -0.811 175.534 176.300 0.076 0.000 1.264 28 D CA 0.009 54.058 54.000 0.082 0.000 0.911 28 D CB 0.353 41.192 40.800 0.066 0.000 1.056 28 D HN 0.136 nan 8.370 nan 0.000 0.499 29 V N 5.898 125.838 119.914 0.045 0.000 2.406 29 V HA 0.262 4.381 4.120 -0.001 0.000 0.272 29 V C 0.846 176.946 176.094 0.011 0.000 1.043 29 V CA -0.705 61.599 62.300 0.006 0.000 0.915 29 V CB 0.964 32.775 31.823 -0.020 0.000 0.988 29 V HN 0.389 nan 8.190 nan 0.000 0.466 30 I N 4.364 124.951 120.570 0.029 0.000 2.325 30 I HA 0.532 4.702 4.170 -0.001 0.000 0.291 30 I C 0.681 176.851 176.117 0.088 0.000 1.019 30 I CA -0.164 61.184 61.300 0.080 0.000 1.302 30 I CB 1.375 39.447 38.000 0.120 0.000 1.401 30 I HN 0.676 nan 8.210 nan 0.000 0.485 31 A N 6.906 129.780 122.820 0.089 0.000 2.289 31 A HA 0.381 4.700 4.320 -0.001 0.000 0.298 31 A C -1.038 176.708 177.584 0.270 0.000 1.208 31 A CA -0.224 51.870 52.037 0.094 0.000 0.845 31 A CB 0.218 19.153 19.000 -0.108 0.000 1.125 31 A HN 0.615 nan 8.150 nan 0.000 0.517 32 Y N 3.351 123.744 120.300 0.155 0.000 2.334 32 Y HA 0.543 5.092 4.550 -0.001 0.000 0.336 32 Y C -1.146 174.860 175.900 0.177 0.000 0.960 32 Y CA -1.280 56.909 58.100 0.147 0.000 1.164 32 Y CB 1.304 39.794 38.460 0.050 0.000 1.155 32 Y HN 0.351 nan 8.280 nan 0.000 0.478 33 V N 6.711 126.545 119.914 -0.133 0.000 2.334 33 V HA 0.667 4.786 4.120 -0.001 0.000 0.281 33 V C -0.043 175.833 176.094 -0.363 0.000 1.016 33 V CA -0.666 61.522 62.300 -0.186 0.000 0.832 33 V CB 0.783 32.663 31.823 0.096 0.000 0.999 33 V HN 0.973 nan 8.190 nan 0.000 0.439 34 A N 4.063 126.566 122.820 -0.528 0.000 2.269 34 A HA 0.516 4.836 4.320 -0.001 0.000 0.302 34 A C 0.216 177.641 177.584 -0.265 0.000 1.266 34 A CA -0.360 51.439 52.037 -0.395 0.000 0.894 34 A CB 0.048 18.800 19.000 -0.412 0.000 1.147 34 A HN 0.741 nan 8.150 nan 0.000 0.537 35 N N 2.823 121.312 118.700 -0.351 0.000 2.482 35 N HA 0.210 4.950 4.740 -0.001 0.000 0.242 35 N C 0.175 175.565 175.510 -0.200 0.000 1.100 35 N CA -0.187 52.619 53.050 -0.408 0.000 0.946 35 N CB 0.889 38.885 38.487 -0.819 0.000 1.227 35 N HN 0.538 nan 8.380 nan 0.000 0.508 36 V N 1.084 120.912 119.914 -0.142 0.000 3.043 36 V HA 0.552 4.672 4.120 -0.001 0.000 0.357 36 V C 1.184 177.282 176.094 0.007 0.000 1.372 36 V CA 0.046 62.228 62.300 -0.196 0.000 1.214 36 V CB -0.222 31.262 31.823 -0.565 0.000 1.224 36 V HN 0.624 nan 8.190 nan 0.000 0.507 37 G N 0.268 109.117 108.800 0.082 0.000 2.163 37 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.213 37 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.213 37 G C 0.205 175.157 174.900 0.085 0.000 0.991 37 G CA 0.062 45.242 45.100 0.134 0.000 0.653 37 G HN 0.988 nan 8.290 nan 0.000 0.518 38 Q N 0.408 120.263 119.800 0.092 0.000 2.395 38 Q HA 0.310 4.649 4.340 -0.001 0.000 0.271 38 Q C -0.324 175.652 176.000 -0.040 0.000 1.026 38 Q CA 0.091 55.895 55.803 0.001 0.000 0.900 38 Q CB 0.789 29.521 28.738 -0.010 0.000 1.266 38 Q HN 0.072 nan 8.270 nan 0.000 0.430 39 K N 2.988 123.303 120.400 -0.142 0.000 2.758 39 K HA 0.268 4.587 4.320 -0.001 0.000 0.250 39 K C -1.071 175.388 176.600 -0.236 0.000 1.268 39 K CA -0.085 56.107 56.287 -0.159 0.000 1.228 39 K CB -0.258 32.140 32.500 -0.170 0.000 1.715 39 K HN 0.508 nan 8.250 nan 0.000 0.334 40 D N 0.047 120.195 120.400 -0.419 0.000 2.272 40 D HA 0.061 4.701 4.640 -0.001 0.000 0.247 40 D C -0.438 175.430 176.300 -0.720 0.000 0.990 40 D CA -0.478 53.166 54.000 -0.594 0.000 0.931 40 D CB 1.265 41.623 40.800 -0.737 0.000 1.195 40 D HN 0.032 nan 8.370 nan 0.000 0.477 41 D N 1.068 121.186 120.400 -0.471 0.000 2.453 41 D HA 0.056 4.696 4.640 -0.001 0.000 0.223 41 D C 0.450 176.585 176.300 -0.276 0.000 1.183 41 D CA -0.281 53.541 54.000 -0.296 0.000 0.933 41 D CB -0.185 40.528 40.800 -0.146 0.000 1.038 41 D HN 0.162 nan 8.370 nan 0.000 0.513 42 F N 1.921 121.866 119.950 -0.009 0.000 2.293 42 F HA -0.143 4.383 4.527 -0.001 0.000 0.300 42 F C 2.383 178.193 175.800 0.017 0.000 1.086 42 F CA 0.241 58.241 58.000 0.001 0.000 1.375 42 F CB -0.449 38.550 39.000 -0.001 0.000 1.045 42 F HN 0.253 nan 8.300 nan 0.000 0.516 43 V N 0.224 120.229 119.914 0.151 0.000 2.255 43 V HA -0.331 3.789 4.120 -0.001 0.000 0.247 43 V C 2.653 178.787 176.094 0.067 0.000 1.051 43 V CA 1.920 64.277 62.300 0.094 0.000 1.018 43 V CB -1.441 30.421 31.823 0.064 0.000 0.641 43 V HN 0.360 nan 8.190 nan 0.000 0.445 44 A N -0.215 122.625 122.820 0.034 0.000 1.908 44 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 44 A C 2.188 179.805 177.584 0.056 0.000 1.181 44 A CA 2.018 54.070 52.037 0.025 0.000 0.627 44 A CB -0.592 18.402 19.000 -0.009 0.000 0.818 44 A HN 0.528 nan 8.150 nan 0.000 0.445 45 I N -0.580 120.028 120.570 0.064 0.000 2.226 45 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 45 I C 2.527 178.777 176.117 0.222 0.000 1.100 45 I CA 1.855 63.234 61.300 0.133 0.000 1.374 45 I CB -0.216 37.841 38.000 0.095 0.000 1.057 45 I HN 0.404 nan 8.210 nan 0.000 0.413 46 K N 1.217 121.722 120.400 0.174 0.000 2.057 46 K HA -0.254 4.065 4.320 -0.001 0.000 0.207 46 K C 2.103 178.757 176.600 0.089 0.000 1.049 46 K CA 1.666 58.036 56.287 0.139 0.000 0.931 46 K CB -0.093 32.472 32.500 0.108 0.000 0.714 46 K HN 0.276 nan 8.250 nan 0.000 0.440 47 E N 0.826 121.071 120.200 0.076 0.000 2.077 47 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 47 E C 1.998 178.629 176.600 0.053 0.000 0.989 47 E CA 1.299 57.729 56.400 0.049 0.000 0.800 47 E CB 0.052 29.776 29.700 0.040 0.000 0.746 47 E HN 0.259 nan 8.360 nan 0.000 0.452 48 K N 0.111 120.564 120.400 0.089 0.000 2.026 48 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 48 K C 2.089 178.733 176.600 0.074 0.000 1.048 48 K CA 1.144 57.495 56.287 0.106 0.000 0.929 48 K CB -0.207 32.390 32.500 0.163 0.000 0.713 48 K HN 0.147 nan 8.250 nan 0.000 0.439 49 A N 1.534 124.384 122.820 0.050 0.000 1.892 49 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 49 A C 2.157 179.662 177.584 -0.132 0.000 1.188 49 A CA 1.649 53.548 52.037 -0.230 0.000 0.631 49 A CB -0.784 18.032 19.000 -0.307 0.000 0.822 49 A HN 0.345 nan 8.150 nan 0.000 0.447 50 L N -0.764 120.429 121.223 -0.051 0.000 2.046 50 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 50 L C 3.195 180.052 176.870 -0.023 0.000 1.077 50 L CA 1.827 56.648 54.840 -0.033 0.000 0.747 50 L CB -0.604 41.448 42.059 -0.011 0.000 0.896 50 L HN 0.523 nan 8.230 nan 0.000 0.432 51 K N -0.483 119.913 120.400 -0.008 0.000 2.283 51 K HA -0.116 4.203 4.320 -0.001 0.000 0.202 51 K C 1.893 178.491 176.600 -0.003 0.000 1.048 51 K CA 1.906 58.193 56.287 -0.001 0.000 0.948 51 K CB -1.366 31.141 32.500 0.012 0.000 0.742 51 K HN 0.356 nan 8.250 nan 0.000 0.458 52 T N -1.385 113.161 114.554 -0.013 0.000 3.067 52 T HA 0.308 4.658 4.350 -0.001 0.000 0.257 52 T C 1.431 176.120 174.700 -0.019 0.000 1.105 52 T CA 0.922 63.017 62.100 -0.008 0.000 1.104 52 T CB 0.265 69.129 68.868 -0.006 0.000 0.925 52 T HN 0.919 nan 8.240 nan 0.000 0.498 53 G N 0.854 109.632 108.800 -0.036 0.000 2.273 53 G HA2 0.092 4.052 3.960 -0.001 0.000 0.162 53 G HA3 0.092 4.052 3.960 -0.001 0.000 0.162 53 G C 0.195 175.072 174.900 -0.038 0.000 1.006 53 G CA -0.312 44.772 45.100 -0.027 0.000 0.704 53 G HN 0.730 nan 8.290 nan 0.000 0.487 54 A N 0.906 123.682 122.820 -0.073 0.000 2.462 54 A HA 0.648 4.968 4.320 -0.001 0.000 0.243 54 A C 1.766 179.331 177.584 -0.032 0.000 1.076 54 A CA 1.230 53.226 52.037 -0.069 0.000 0.773 54 A CB 0.475 19.400 19.000 -0.124 0.000 1.010 54 A HN 1.598 nan 8.150 nan 0.000 0.493 55 S N 1.147 116.841 115.700 -0.010 0.000 2.436 55 S HA 0.078 4.547 4.470 -0.001 0.000 0.228 55 S C 0.600 175.201 174.600 0.001 0.000 1.014 55 S CA 1.156 59.356 58.200 0.000 0.000 0.950 55 S CB -0.108 63.100 63.200 0.013 0.000 0.784 55 S HN 0.807 nan 8.310 nan 0.000 0.504 56 K N -0.110 120.297 120.400 0.011 0.000 2.572 56 K HA 0.519 4.838 4.320 -0.001 0.000 0.263 56 K C -2.268 174.357 176.600 0.041 0.000 0.932 56 K CA -0.624 55.668 56.287 0.007 0.000 0.838 56 K CB 2.235 34.751 32.500 0.026 0.000 1.366 56 K HN 0.034 nan 8.250 nan 0.000 0.425 57 V N 3.695 123.614 119.914 0.009 0.000 2.495 57 V HA 0.447 4.567 4.120 -0.001 0.000 0.298 57 V C -1.345 174.781 176.094 0.053 0.000 1.031 57 V CA -0.721 61.626 62.300 0.077 0.000 0.871 57 V CB 1.371 33.228 31.823 0.057 0.000 0.988 57 V HN 0.627 nan 8.190 nan 0.000 0.432 58 Y N 2.929 123.291 120.300 0.103 0.000 2.342 58 Y HA 0.555 5.105 4.550 -0.001 0.000 0.338 58 Y C 0.066 176.035 175.900 0.115 0.000 0.965 58 Y CA -0.687 57.481 58.100 0.114 0.000 1.159 58 Y CB 1.973 40.531 38.460 0.164 0.000 1.157 58 Y HN 0.370 nan 8.280 nan 0.000 0.486 59 V N 4.747 124.756 119.914 0.160 0.000 2.328 59 V HA 0.313 4.432 4.120 -0.001 0.000 0.278 59 V C -0.364 175.737 176.094 0.011 0.000 1.021 59 V CA -0.806 61.521 62.300 0.044 0.000 0.838 59 V CB 0.911 32.730 31.823 -0.007 0.000 0.999 59 V HN 0.581 nan 8.190 nan 0.000 0.447 60 E N 2.816 123.016 120.200 0.000 0.000 2.133 60 E HA 0.264 4.613 4.350 -0.001 0.000 0.274 60 E C -0.781 175.762 176.600 -0.094 0.000 0.930 60 E CA -0.585 55.837 56.400 0.036 0.000 0.770 60 E CB 2.071 31.884 29.700 0.189 0.000 1.104 60 E HN 0.581 nan 8.360 nan 0.000 0.403 61 D N 3.913 124.262 120.400 -0.085 0.000 2.374 61 D HA 0.096 4.736 4.640 -0.001 0.000 0.240 61 D C 0.243 176.511 176.300 -0.052 0.000 1.229 61 D CA -0.127 53.808 54.000 -0.107 0.000 0.895 61 D CB 0.308 41.062 40.800 -0.077 0.000 1.046 61 D HN 0.382 nan 8.370 nan 0.000 0.498 62 L N 3.629 124.811 121.223 -0.070 0.000 2.769 62 L HA 0.254 4.594 4.340 -0.001 0.000 0.240 62 L C 2.140 179.012 176.870 0.003 0.000 1.163 62 L CA -0.278 54.536 54.840 -0.044 0.000 0.962 62 L CB 0.254 42.252 42.059 -0.102 0.000 1.258 62 L HN 0.182 nan 8.230 nan 0.000 0.513 63 R N 0.505 121.019 120.500 0.024 0.000 2.066 63 R HA -0.131 4.208 4.340 -0.001 0.000 0.232 63 R C 2.270 178.619 176.300 0.082 0.000 1.131 63 R CA 1.313 57.473 56.100 0.100 0.000 0.955 63 R CB -0.179 30.173 30.300 0.087 0.000 0.851 63 R HN 0.249 nan 8.270 nan 0.000 0.432 64 R N 1.247 121.771 120.500 0.040 0.000 2.081 64 R HA -0.184 4.155 4.340 -0.001 0.000 0.235 64 R C 2.119 178.415 176.300 -0.006 0.000 1.131 64 R CA 1.855 57.958 56.100 0.006 0.000 0.960 64 R CB -0.106 30.206 30.300 0.019 0.000 0.856 64 R HN 0.251 nan 8.270 nan 0.000 0.436 65 E N -0.439 119.790 120.200 0.049 0.000 2.077 65 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 65 E C 1.721 178.430 176.600 0.180 0.000 0.989 65 E CA 1.227 57.690 56.400 0.105 0.000 0.800 65 E CB -0.232 29.543 29.700 0.124 0.000 0.746 65 E HN 0.324 nan 8.360 nan 0.000 0.452 66 F N 1.071 120.975 119.950 -0.077 0.000 2.091 66 F HA -0.233 4.294 4.527 -0.001 0.000 0.299 66 F C 1.969 177.667 175.800 -0.170 0.000 1.103 66 F CA 1.345 59.261 58.000 -0.140 0.000 1.228 66 F CB -0.775 38.104 39.000 -0.201 0.000 0.984 66 F HN -0.090 nan 8.300 nan 0.000 0.477 67 V N 0.252 119.934 119.914 -0.387 0.000 2.244 67 V HA -0.310 3.809 4.120 -0.001 0.000 0.244 67 V C 2.580 178.120 176.094 -0.923 0.000 1.042 67 V CA 2.659 64.461 62.300 -0.830 0.000 1.006 67 V CB -1.496 29.871 31.823 -0.761 0.000 0.641 67 V HN 0.564 nan 8.190 nan 0.000 0.446 68 T N -2.368 111.863 114.554 -0.538 0.000 2.942 68 T HA -0.106 4.244 4.350 -0.001 0.000 0.265 68 T C 1.245 175.906 174.700 -0.065 0.000 1.062 68 T CA 1.473 63.362 62.100 -0.352 0.000 1.139 68 T CB -0.232 68.582 68.868 -0.089 0.000 0.883 68 T HN 0.420 nan 8.240 nan 0.000 0.468 69 D N -0.751 119.657 120.400 0.013 0.000 2.407 69 D HA 0.258 4.897 4.640 -0.001 0.000 0.208 69 D C 0.580 176.788 176.300 -0.154 0.000 1.083 69 D CA 0.186 54.188 54.000 0.004 0.000 0.844 69 D CB 0.264 41.091 40.800 0.045 0.000 0.967 69 D HN 0.468 nan 8.370 nan 0.000 0.506 70 Y N -0.334 120.009 120.300 0.072 0.000 2.886 70 Y HA 0.312 4.861 4.550 -0.001 0.000 0.244 70 Y C 2.069 178.032 175.900 0.105 0.000 1.017 70 Y CA -0.246 57.911 58.100 0.096 0.000 1.389 70 Y CB 0.078 38.491 38.460 -0.078 0.000 1.477 70 Y HN -0.228 nan 8.280 nan 0.000 0.466 71 I N -0.313 120.237 120.570 -0.033 0.000 2.179 71 I HA -0.289 3.881 4.170 -0.001 0.000 0.242 71 I C 1.740 178.033 176.117 0.292 0.000 1.088 71 I CA 1.501 62.791 61.300 -0.017 0.000 1.357 71 I CB -0.362 37.336 38.000 -0.504 0.000 1.051 71 I HN 0.150 nan 8.210 nan 0.000 0.409 72 F N 1.105 121.044 119.950 -0.018 0.000 2.365 72 F HA -0.127 4.399 4.527 -0.001 0.000 0.300 72 F C 2.714 178.507 175.800 -0.012 0.000 1.090 72 F CA 0.992 58.975 58.000 -0.028 0.000 1.408 72 F CB -1.832 37.153 39.000 -0.025 0.000 1.060 72 F HN 0.075 nan 8.300 nan 0.000 0.534 73 T N 0.033 114.737 114.554 0.249 0.000 2.777 73 T HA -0.091 4.259 4.350 -0.001 0.000 0.266 73 T C 2.353 177.201 174.700 0.245 0.000 1.040 73 T CA 1.297 63.511 62.100 0.191 0.000 1.141 73 T CB -0.499 68.473 68.868 0.174 0.000 0.868 73 T HN 0.234 nan 8.240 nan 0.000 0.444 74 A N 1.397 124.416 122.820 0.332 0.000 1.940 74 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 74 A C 2.194 179.878 177.584 0.168 0.000 1.176 74 A CA 1.224 53.488 52.037 0.378 0.000 0.631 74 A CB -0.804 18.491 19.000 0.492 0.000 0.814 74 A HN 0.414 nan 8.150 nan 0.000 0.446 75 L N -0.152 120.939 121.223 -0.220 0.000 2.191 75 L HA -0.088 4.252 4.340 -0.001 0.000 0.212 75 L C 2.108 178.613 176.870 -0.608 0.000 1.103 75 L CA 1.378 55.694 54.840 -0.873 0.000 0.769 75 L CB -0.475 41.105 42.059 -0.799 0.000 0.908 75 L HN 0.423 nan 8.230 nan 0.000 0.438 76 L N -0.751 120.324 121.223 -0.247 0.000 2.127 76 L HA -0.140 4.200 4.340 -0.001 0.000 0.211 76 L C 2.077 178.848 176.870 -0.166 0.000 1.089 76 L CA 1.277 56.018 54.840 -0.165 0.000 0.757 76 L CB -1.051 40.977 42.059 -0.051 0.000 0.899 76 L HN 0.495 nan 8.230 nan 0.000 0.434 77 G N -1.782 106.953 108.800 -0.109 0.000 3.337 77 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.246 77 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.246 77 G C 0.371 175.269 174.900 -0.003 0.000 1.131 77 G CA -0.336 44.686 45.100 -0.129 0.000 0.773 77 G HN 0.396 nan 8.290 nan 0.000 0.544 78 N N 0.210 118.823 118.700 -0.145 0.000 2.707 78 N HA -0.187 4.553 4.740 -0.001 0.000 0.253 78 N C 0.755 176.397 175.510 0.220 0.000 0.998 78 N CA 0.807 53.717 53.050 -0.233 0.000 0.751 78 N CB -1.192 37.264 38.487 -0.050 0.000 0.920 78 N HN 0.614 nan 8.380 nan 0.000 0.539 79 A N 0.472 123.545 122.820 0.421 0.000 2.548 79 A HA 0.340 4.660 4.320 -0.001 0.000 0.247 79 A C 0.729 178.634 177.584 0.535 0.000 1.067 79 A CA 0.548 52.911 52.037 0.544 0.000 0.757 79 A CB 0.249 19.546 19.000 0.496 0.000 0.996 79 A HN 0.392 nan 8.150 nan 0.000 0.504 80 M N 2.703 122.519 119.600 0.360 0.000 2.238 80 M HA 0.190 4.670 4.480 -0.001 0.000 0.278 80 M C -1.413 175.032 176.300 0.242 0.000 1.040 80 M CA -0.300 55.157 55.300 0.261 0.000 0.969 80 M CB 2.116 34.857 32.600 0.234 0.000 1.694 80 M HN 0.776 nan 8.290 nan 0.000 0.472 81 Y N 3.457 123.816 120.300 0.098 0.000 2.336 81 Y HA 0.186 4.736 4.550 -0.001 0.000 0.335 81 Y C 0.481 176.420 175.900 0.066 0.000 1.046 81 Y CA 0.608 58.755 58.100 0.077 0.000 1.198 81 Y CB 0.605 39.126 38.460 0.101 0.000 1.182 81 Y HN 0.825 nan 8.280 nan 0.000 0.502 82 E N 4.055 124.000 120.200 -0.425 0.000 2.476 82 E HA -0.289 4.060 4.350 -0.001 0.000 0.251 82 E C 1.032 177.566 176.600 -0.110 0.000 1.130 82 E CA 0.715 56.891 56.400 -0.374 0.000 0.736 82 E CB -1.518 27.837 29.700 -0.576 0.000 1.298 82 E HN 1.238 nan 8.360 nan 0.000 0.400 83 G N -0.557 108.226 108.800 -0.029 0.000 2.234 83 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.260 83 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.260 83 G C 0.844 175.785 174.900 0.069 0.000 0.987 83 G CA 0.824 45.939 45.100 0.025 0.000 0.625 83 G HN 0.412 nan 8.290 nan 0.000 0.532 84 R N -2.241 118.318 120.500 0.099 0.000 2.871 84 R HA 0.200 4.540 4.340 -0.001 0.000 0.176 84 R C 0.361 176.764 176.300 0.173 0.000 0.830 84 R CA 0.030 56.205 56.100 0.125 0.000 1.160 84 R CB 0.455 30.826 30.300 0.118 0.000 1.614 84 R HN 0.303 nan 8.270 nan 0.000 0.596 85 Y N 2.388 122.719 120.300 0.052 0.000 2.336 85 Y HA 0.242 4.791 4.550 -0.001 0.000 0.335 85 Y C 0.769 176.663 175.900 -0.011 0.000 1.046 85 Y CA -0.729 57.361 58.100 -0.017 0.000 1.198 85 Y CB 0.666 39.138 38.460 0.019 0.000 1.182 85 Y HN -0.001 nan 8.280 nan 0.000 0.502 86 L N 7.015 127.989 121.223 -0.416 0.000 2.591 86 L HA 0.059 4.398 4.340 -0.001 0.000 0.228 86 L C 0.500 176.952 176.870 -0.697 0.000 1.133 86 L CA 0.256 54.785 54.840 -0.518 0.000 0.880 86 L CB -0.279 41.426 42.059 -0.589 0.000 1.033 86 L HN 0.878 nan 8.230 nan 0.000 0.450 87 L N -0.953 119.430 121.223 -1.400 0.000 4.192 87 L HA -0.223 4.116 4.340 -0.001 0.000 0.403 87 L C 1.667 178.167 176.870 -0.616 0.000 1.163 87 L CA 0.049 54.252 54.840 -1.063 0.000 0.937 87 L CB -1.924 39.893 42.059 -0.403 0.000 2.134 87 L HN 0.365 nan 8.230 nan 0.000 0.754 88 G N -0.694 107.666 108.800 -0.733 0.000 2.469 88 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.220 88 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.220 88 G C 1.222 175.771 174.900 -0.584 0.000 1.136 88 G CA 1.641 46.243 45.100 -0.829 0.000 0.759 88 G HN 0.423 nan 8.290 nan 0.000 0.562 89 T N 1.189 115.531 114.554 -0.353 0.000 2.896 89 T HA 0.199 4.548 4.350 -0.001 0.000 0.263 89 T C 2.806 177.403 174.700 -0.171 0.000 1.050 89 T CA 1.130 63.188 62.100 -0.069 0.000 1.140 89 T CB -0.219 68.747 68.868 0.162 0.000 0.877 89 T HN 0.363 nan 8.240 nan 0.000 0.457 90 A N 1.152 123.871 122.820 -0.169 0.000 1.930 90 A HA 0.035 4.354 4.320 -0.001 0.000 0.217 90 A C 2.200 179.646 177.584 -0.229 0.000 1.175 90 A CA 1.058 52.965 52.037 -0.218 0.000 0.627 90 A CB -0.694 18.188 19.000 -0.196 0.000 0.815 90 A HN 0.517 nan 8.150 nan 0.000 0.443 91 I N -0.526 119.937 120.570 -0.177 0.000 2.439 91 I HA -0.191 3.979 4.170 -0.001 0.000 0.251 91 I C 2.838 178.797 176.117 -0.264 0.000 1.139 91 I CA 0.885 62.082 61.300 -0.172 0.000 1.438 91 I CB -0.168 37.849 38.000 0.028 0.000 1.085 91 I HN 0.339 nan 8.210 nan 0.000 0.427 92 A N 0.510 123.180 122.820 -0.250 0.000 1.929 92 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 92 A C 2.310 179.519 177.584 -0.624 0.000 1.176 92 A CA 1.237 52.913 52.037 -0.602 0.000 0.628 92 A CB -0.382 18.174 19.000 -0.740 0.000 0.816 92 A HN 0.210 nan 8.150 nan 0.000 0.444 93 R N 0.344 120.524 120.500 -0.533 0.000 2.081 93 R HA -0.062 4.278 4.340 -0.001 0.000 0.235 93 R C -0.903 175.064 176.300 -0.555 0.000 1.131 93 R CA 2.009 57.745 56.100 -0.606 0.000 0.960 93 R CB -1.241 28.680 30.300 -0.632 0.000 0.856 93 R HN 0.437 nan 8.270 nan 0.000 0.436 94 P HA -0.149 nan 4.420 nan 0.000 0.217 94 P C 1.303 178.481 177.300 -0.203 0.000 1.150 94 P CA 0.876 63.806 63.100 -0.284 0.000 0.832 94 P CB -0.106 31.297 31.700 -0.495 0.000 0.787 95 L N -0.223 120.617 121.223 -0.638 0.000 2.017 95 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 95 L C 2.427 179.106 176.870 -0.318 0.000 1.073 95 L CA 1.722 56.141 54.840 -0.702 0.000 0.745 95 L CB -1.425 39.833 42.059 -1.336 0.000 0.894 95 L HN -0.197 nan 8.230 nan 0.000 0.432 96 I N -0.149 120.223 120.570 -0.330 0.000 2.208 96 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 96 I C 2.577 178.765 176.117 0.119 0.000 1.097 96 I CA 1.311 62.562 61.300 -0.081 0.000 1.363 96 I CB -0.672 37.212 38.000 -0.194 0.000 1.051 96 I HN 0.398 nan 8.210 nan 0.000 0.413 97 A N 0.584 123.404 122.820 0.001 0.000 1.929 97 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 97 A C 2.367 180.035 177.584 0.141 0.000 1.176 97 A CA 1.695 53.845 52.037 0.187 0.000 0.628 97 A CB -0.459 18.556 19.000 0.026 0.000 0.816 97 A HN 0.364 nan 8.150 nan 0.000 0.444 98 K N -0.564 119.868 120.400 0.052 0.000 2.032 98 K HA -0.230 4.089 4.320 -0.001 0.000 0.209 98 K C 2.245 178.801 176.600 -0.073 0.000 1.048 98 K CA 1.773 58.046 56.287 -0.024 0.000 0.927 98 K CB -0.170 32.342 32.500 0.020 0.000 0.712 98 K HN 0.227 nan 8.250 nan 0.000 0.441 99 R N 1.261 121.711 120.500 -0.084 0.000 2.120 99 R HA -0.113 4.226 4.340 -0.001 0.000 0.234 99 R C 2.205 178.223 176.300 -0.470 0.000 1.123 99 R CA 1.779 57.759 56.100 -0.200 0.000 0.975 99 R CB -0.448 29.792 30.300 -0.099 0.000 0.866 99 R HN 0.450 nan 8.270 nan 0.000 0.446 100 Q N -0.565 118.945 119.800 -0.483 0.000 2.084 100 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 100 Q C 1.818 177.629 176.000 -0.315 0.000 0.978 100 Q CA 1.820 57.284 55.803 -0.565 0.000 0.844 100 Q CB 0.067 28.778 28.738 -0.044 0.000 0.898 100 Q HN 0.259 nan 8.270 nan 0.000 0.426 101 V N 1.161 120.982 119.914 -0.156 0.000 2.295 101 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 101 V C 1.946 177.934 176.094 -0.178 0.000 1.049 101 V CA 2.224 64.441 62.300 -0.139 0.000 1.024 101 V CB -0.501 31.286 31.823 -0.061 0.000 0.648 101 V HN 0.418 nan 8.190 nan 0.000 0.447 102 E N -0.186 119.901 120.200 -0.189 0.000 2.077 102 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 102 E C 2.162 178.629 176.600 -0.221 0.000 0.989 102 E CA 1.471 57.767 56.400 -0.172 0.000 0.800 102 E CB -0.211 29.404 29.700 -0.143 0.000 0.746 102 E HN 0.560 nan 8.360 nan 0.000 0.452 103 I N 1.178 121.540 120.570 -0.347 0.000 2.226 103 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 103 I C 2.545 178.467 176.117 -0.326 0.000 1.100 103 I CA 1.002 62.022 61.300 -0.467 0.000 1.374 103 I CB -0.313 37.220 38.000 -0.778 0.000 1.057 103 I HN 0.092 nan 8.210 nan 0.000 0.413 104 A N 0.414 123.072 122.820 -0.270 0.000 1.933 104 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 104 A C 2.195 179.697 177.584 -0.136 0.000 1.175 104 A CA 1.734 53.660 52.037 -0.185 0.000 0.628 104 A CB -0.551 18.337 19.000 -0.186 0.000 0.814 104 A HN 0.462 nan 8.150 nan 0.000 0.444 105 E N -0.514 119.606 120.200 -0.134 0.000 2.072 105 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 105 E C 2.091 178.647 176.600 -0.073 0.000 0.985 105 E CA 1.147 57.491 56.400 -0.095 0.000 0.801 105 E CB -0.117 29.530 29.700 -0.088 0.000 0.750 105 E HN 0.586 nan 8.360 nan 0.000 0.452 106 K N 0.822 121.171 120.400 -0.085 0.000 2.057 106 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 106 K C 1.704 178.295 176.600 -0.016 0.000 1.049 106 K CA 1.074 57.335 56.287 -0.044 0.000 0.931 106 K CB 0.181 32.655 32.500 -0.044 0.000 0.714 106 K HN -0.004 nan 8.250 nan 0.000 0.440 107 E N -0.642 119.539 120.200 -0.032 0.000 2.502 107 E HA -0.014 4.336 4.350 -0.001 0.000 0.194 107 E C 0.797 177.397 176.600 -0.001 0.000 1.062 107 E CA 0.697 57.101 56.400 0.007 0.000 0.867 107 E CB 0.380 30.084 29.700 0.008 0.000 0.888 107 E HN 0.579 nan 8.360 nan 0.000 0.510 108 G N 1.646 110.433 108.800 -0.022 0.000 2.225 108 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.267 108 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.267 108 G C 0.444 175.334 174.900 -0.016 0.000 1.024 108 G CA 0.418 45.506 45.100 -0.020 0.000 0.784 108 G HN 0.474 nan 8.290 nan 0.000 0.507 109 A N -0.255 122.548 122.820 -0.027 0.000 2.371 109 A HA 0.627 4.946 4.320 -0.001 0.000 0.257 109 A C 1.322 178.878 177.584 -0.047 0.000 1.089 109 A CA 0.686 52.719 52.037 -0.007 0.000 0.794 109 A CB 0.398 19.388 19.000 -0.018 0.000 1.029 109 A HN 0.738 nan 8.150 nan 0.000 0.488 110 Q N 0.421 120.201 119.800 -0.032 0.000 2.319 110 Q HA 0.136 4.475 4.340 -0.001 0.000 0.209 110 Q C -1.058 174.688 176.000 -0.423 0.000 0.884 110 Q CA 0.650 56.315 55.803 -0.229 0.000 0.938 110 Q CB 0.091 28.654 28.738 -0.292 0.000 1.098 110 Q HN 0.697 nan 8.270 nan 0.000 0.517 111 Y N 0.575 120.803 120.300 -0.121 0.000 2.477 111 Y HA 0.503 5.052 4.550 -0.001 0.000 0.347 111 Y C -0.253 175.498 175.900 -0.248 0.000 0.981 111 Y CA -1.363 56.626 58.100 -0.185 0.000 1.033 111 Y CB 2.331 40.658 38.460 -0.222 0.000 1.245 111 Y HN -0.088 nan 8.280 nan 0.000 0.455 112 V N -0.194 119.621 119.914 -0.165 0.000 2.680 112 V HA 1.043 5.162 4.120 -0.001 0.000 0.309 112 V C -0.601 175.353 176.094 -0.233 0.000 1.052 112 V CA -0.967 61.156 62.300 -0.295 0.000 0.908 112 V CB 1.310 32.726 31.823 -0.677 0.000 1.001 112 V HN 0.924 nan 8.190 nan 0.000 0.431 113 A N 2.883 125.598 122.820 -0.175 0.000 2.454 113 A HA 1.034 5.354 4.320 -0.001 0.000 0.302 113 A C -0.849 176.650 177.584 -0.143 0.000 1.079 113 A CA -0.429 51.492 52.037 -0.194 0.000 0.731 113 A CB 1.706 20.561 19.000 -0.242 0.000 1.299 113 A HN 1.948 nan 8.150 nan 0.000 0.413 114 H N -2.007 116.909 119.070 -0.257 0.000 2.985 114 H HA 0.688 5.244 4.556 -0.001 0.000 0.360 114 H C 0.182 175.353 175.328 -0.262 0.000 1.221 114 H CA -0.257 55.545 56.048 -0.410 0.000 1.121 114 H CB 1.449 30.593 29.762 -1.030 0.000 1.854 114 H HN 0.708 nan 8.280 nan 0.000 0.551 115 G N -0.033 108.780 108.800 0.022 0.000 3.605 115 G HA2 0.475 4.434 3.960 -0.001 0.000 0.277 115 G HA3 0.475 4.434 3.960 -0.001 0.000 0.277 115 G C 0.239 175.362 174.900 0.371 0.000 1.093 115 G CA 0.016 45.186 45.100 0.117 0.000 0.821 115 G HN 0.893 nan 8.290 nan 0.000 0.532 116 A N 1.006 124.122 122.820 0.493 0.000 2.466 116 A HA 0.523 4.843 4.320 -0.001 0.000 0.238 116 A C 1.166 178.936 177.584 0.310 0.000 1.074 116 A CA 0.463 52.706 52.037 0.344 0.000 0.774 116 A CB 0.001 19.152 19.000 0.253 0.000 1.015 116 A HN 0.633 nan 8.150 nan 0.000 0.498 117 T N -0.464 114.128 114.554 0.064 0.000 2.860 117 T HA 0.414 4.764 4.350 -0.001 0.000 0.299 117 T C 1.242 175.960 174.700 0.030 0.000 1.045 117 T CA -0.007 62.011 62.100 -0.138 0.000 1.071 117 T CB 1.167 69.856 68.868 -0.297 0.000 0.985 117 T HN 1.035 nan 8.240 nan 0.000 0.537 118 G N 0.050 108.867 108.800 0.028 0.000 2.744 118 G HA2 0.041 4.000 3.960 -0.001 0.000 0.211 118 G HA3 0.041 4.000 3.960 -0.001 0.000 0.211 118 G C 0.962 175.888 174.900 0.044 0.000 1.143 118 G CA -0.186 44.974 45.100 0.100 0.000 0.788 118 G HN 0.743 nan 8.290 nan 0.000 0.534 119 K N 0.000 120.398 120.400 -0.004 0.000 2.536 119 K HA 0.254 4.574 4.320 -0.001 0.000 0.203 119 K C 0.843 177.442 176.600 -0.002 0.000 1.063 119 K CA -0.146 56.138 56.287 -0.005 0.000 1.063 119 K CB 1.595 34.083 32.500 -0.021 0.000 0.843 119 K HN 0.199 nan 8.250 nan 0.000 0.521 120 G N 0.114 108.915 108.800 0.002 0.000 3.075 120 G HA2 0.123 4.082 3.960 -0.001 0.000 0.253 120 G HA3 0.123 4.082 3.960 -0.001 0.000 0.253 120 G C 0.217 175.127 174.900 0.016 0.000 1.353 120 G CA -0.385 44.719 45.100 0.007 0.000 1.051 120 G HN -0.075 nan 8.290 nan 0.000 0.553 121 N N -0.231 118.462 118.700 -0.012 0.000 2.368 121 N HA -0.032 4.707 4.740 -0.001 0.000 0.176 121 N C 1.320 176.776 175.510 -0.090 0.000 1.021 121 N CA 0.447 53.466 53.050 -0.053 0.000 0.888 121 N CB 0.192 38.557 38.487 -0.204 0.000 0.995 121 N HN 0.378 nan 8.380 nan 0.000 0.437 122 D N 1.822 122.172 120.400 -0.084 0.000 2.144 122 D HA -0.164 4.475 4.640 -0.001 0.000 0.199 122 D C 2.072 178.333 176.300 -0.065 0.000 0.984 122 D CA 0.781 54.711 54.000 -0.117 0.000 0.834 122 D CB -0.114 40.651 40.800 -0.059 0.000 0.955 122 D HN 0.552 nan 8.370 nan 0.000 0.465 123 Q N 0.470 120.271 119.800 0.000 0.000 2.152 123 Q HA -0.135 4.204 4.340 -0.001 0.000 0.206 123 Q C 2.073 178.051 176.000 -0.036 0.000 0.985 123 Q CA 1.470 57.261 55.803 -0.020 0.000 0.863 123 Q CB -0.486 28.341 28.738 0.147 0.000 0.904 123 Q HN 0.151 nan 8.270 nan 0.000 0.422 124 V N 1.229 121.128 119.914 -0.026 0.000 2.379 124 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 124 V C 2.399 178.407 176.094 -0.143 0.000 1.044 124 V CA 2.032 64.313 62.300 -0.030 0.000 1.036 124 V CB -0.646 31.225 31.823 0.081 0.000 0.664 124 V HN 0.332 nan 8.190 nan 0.000 0.453 125 R N -0.742 119.634 120.500 -0.207 0.000 2.096 125 R HA -0.104 4.236 4.340 -0.001 0.000 0.235 125 R C 2.249 178.337 176.300 -0.352 0.000 1.127 125 R CA 1.669 57.587 56.100 -0.302 0.000 0.968 125 R CB -0.479 29.601 30.300 -0.368 0.000 0.861 125 R HN 0.407 nan 8.270 nan 0.000 0.440 126 F N 1.312 120.993 119.950 -0.449 0.000 2.051 126 F HA -0.152 4.375 4.527 -0.001 0.000 0.296 126 F C 2.314 177.559 175.800 -0.926 0.000 1.122 126 F CA 1.551 59.122 58.000 -0.715 0.000 1.201 126 F CB -0.245 38.255 39.000 -0.833 0.000 0.978 126 F HN 0.009 nan 8.300 nan 0.000 0.472 127 E N -0.047 119.950 120.200 -0.338 0.000 2.152 127 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 127 E C 2.277 178.835 176.600 -0.069 0.000 0.983 127 E CA 0.777 57.081 56.400 -0.159 0.000 0.818 127 E CB -0.236 29.512 29.700 0.079 0.000 0.758 127 E HN 0.404 nan 8.360 nan 0.000 0.467 128 L N 0.598 121.752 121.223 -0.115 0.000 2.141 128 L HA -0.131 4.208 4.340 -0.001 0.000 0.209 128 L C 2.455 179.328 176.870 0.005 0.000 1.094 128 L CA 0.999 55.792 54.840 -0.079 0.000 0.763 128 L CB -0.428 41.476 42.059 -0.259 0.000 0.908 128 L HN 0.144 nan 8.230 nan 0.000 0.437 129 T N -1.262 113.275 114.554 -0.029 0.000 2.737 129 T HA -0.168 4.181 4.350 -0.001 0.000 0.265 129 T C 1.767 176.538 174.700 0.118 0.000 1.038 129 T CA 1.203 63.362 62.100 0.099 0.000 1.144 129 T CB -0.262 68.654 68.868 0.081 0.000 0.866 129 T HN 0.147 nan 8.240 nan 0.000 0.434 130 Y N 1.783 122.127 120.300 0.072 0.000 2.114 130 Y HA -0.061 4.489 4.550 -0.001 0.000 0.282 130 Y C 2.798 178.712 175.900 0.024 0.000 1.165 130 Y CA 0.192 58.315 58.100 0.039 0.000 1.148 130 Y CB -1.508 36.988 38.460 0.061 0.000 0.972 130 Y HN 0.214 nan 8.280 nan 0.000 0.504 131 A N -0.039 122.905 122.820 0.206 0.000 1.933 131 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 131 A C 2.499 180.147 177.584 0.107 0.000 1.175 131 A CA 1.998 54.116 52.037 0.135 0.000 0.628 131 A CB -1.134 17.940 19.000 0.123 0.000 0.814 131 A HN 0.396 nan 8.150 nan 0.000 0.444 132 A N -0.839 122.050 122.820 0.115 0.000 1.968 132 A HA 0.172 4.491 4.320 -0.001 0.000 0.217 132 A C 2.080 179.690 177.584 0.043 0.000 1.169 132 A CA 1.295 53.397 52.037 0.110 0.000 0.638 132 A CB -0.321 18.794 19.000 0.192 0.000 0.812 132 A HN 0.457 nan 8.150 nan 0.000 0.446 133 L N -1.844 119.378 121.223 -0.003 0.000 2.316 133 L HA 0.174 4.513 4.340 -0.001 0.000 0.207 133 L C 0.467 177.316 176.870 -0.035 0.000 1.070 133 L CA 0.451 55.248 54.840 -0.071 0.000 0.820 133 L CB 0.114 42.078 42.059 -0.158 0.000 0.992 133 L HN 0.389 nan 8.230 nan 0.000 0.466 134 N N -0.353 118.345 118.700 -0.003 0.000 2.827 134 N HA 0.141 4.881 4.740 -0.001 0.000 0.240 134 N C -2.326 173.183 175.510 -0.002 0.000 1.352 134 N CA -1.199 51.841 53.050 -0.016 0.000 0.760 134 N CB 1.293 39.752 38.487 -0.047 0.000 1.426 134 N HN -0.219 nan 8.380 nan 0.000 0.561 135 P HA 0.014 nan 4.420 nan 0.000 0.234 135 P C 0.415 177.707 177.300 -0.013 0.000 1.167 135 P CA 0.687 63.798 63.100 0.018 0.000 0.763 135 P CB 0.451 32.167 31.700 0.027 0.000 0.835 136 N N -0.367 118.311 118.700 -0.037 0.000 2.446 136 N HA 0.041 4.781 4.740 -0.001 0.000 0.179 136 N C 0.785 176.230 175.510 -0.109 0.000 1.054 136 N CA 0.244 53.256 53.050 -0.063 0.000 0.905 136 N CB -0.015 38.437 38.487 -0.059 0.000 0.973 136 N HN 0.273 nan 8.380 nan 0.000 0.448 137 L N 1.746 122.898 121.223 -0.119 0.000 2.416 137 L HA 0.114 4.453 4.340 -0.001 0.000 0.272 137 L C 0.523 177.284 176.870 -0.183 0.000 1.161 137 L CA 0.092 54.822 54.840 -0.184 0.000 0.845 137 L CB 0.558 42.495 42.059 -0.203 0.000 1.119 137 L HN -0.202 nan 8.230 nan 0.000 0.464 138 K N 2.217 122.452 120.400 -0.274 0.000 2.143 138 K HA 0.495 4.814 4.320 -0.001 0.000 0.272 138 K C -0.929 175.621 176.600 -0.083 0.000 1.001 138 K CA -0.637 55.532 56.287 -0.196 0.000 0.915 138 K CB 1.858 34.141 32.500 -0.361 0.000 1.047 138 K HN 0.249 nan 8.250 nan 0.000 0.458 139 V N 4.517 124.435 119.914 0.006 0.000 2.398 139 V HA 0.360 4.480 4.120 -0.001 0.000 0.286 139 V C -0.163 175.949 176.094 0.029 0.000 1.026 139 V CA -0.768 61.542 62.300 0.017 0.000 0.868 139 V CB 1.154 33.052 31.823 0.124 0.000 0.982 139 V HN 0.615 nan 8.190 nan 0.000 0.443 140 I N 3.781 124.318 120.570 -0.056 0.000 2.339 140 I HA 0.422 4.591 4.170 -0.001 0.000 0.290 140 I C 0.140 176.089 176.117 -0.280 0.000 0.994 140 I CA 0.059 61.275 61.300 -0.139 0.000 1.191 140 I CB 1.818 39.678 38.000 -0.233 0.000 1.343 140 I HN 0.614 nan 8.210 nan 0.000 0.458 141 S N 7.832 123.363 115.700 -0.282 0.000 2.395 141 S HA 0.419 4.889 4.470 -0.001 0.000 0.207 141 S C -1.964 172.406 174.600 -0.384 0.000 1.454 141 S CA -1.398 56.529 58.200 -0.455 0.000 1.211 141 S CB 0.848 63.870 63.200 -0.296 0.000 1.093 141 S HN 0.291 nan 8.310 nan 0.000 0.472 142 P HA -0.029 nan 4.420 nan 0.000 0.218 142 P C 0.457 177.270 177.300 -0.812 0.000 1.148 142 P CA 0.999 63.482 63.100 -1.029 0.000 0.822 142 P CB 0.005 30.483 31.700 -2.037 0.000 0.784 143 W N -0.176 120.866 121.300 -0.430 0.000 2.961 143 W HA 0.033 4.693 4.660 -0.001 0.000 0.240 143 W C 1.393 177.893 176.519 -0.032 0.000 1.305 143 W CA 0.223 57.497 57.345 -0.118 0.000 1.465 143 W CB -0.146 29.273 29.460 -0.068 0.000 1.135 143 W HN -0.046 nan 8.180 nan 0.000 0.688 144 K N -0.314 120.152 120.400 0.110 0.000 2.438 144 K HA 0.064 4.384 4.320 -0.001 0.000 0.205 144 K C -0.729 175.915 176.600 0.073 0.000 1.033 144 K CA -0.111 56.238 56.287 0.103 0.000 1.089 144 K CB 0.444 32.993 32.500 0.081 0.000 0.857 144 K HN -0.070 nan 8.250 nan 0.000 0.522 145 D N 0.997 121.428 120.400 0.052 0.000 2.280 145 D HA 0.137 4.776 4.640 -0.001 0.000 0.236 145 D C -1.915 174.462 176.300 0.127 0.000 1.082 145 D CA -2.351 51.698 54.000 0.082 0.000 0.834 145 D CB 1.769 42.612 40.800 0.071 0.000 1.100 145 D HN -0.232 nan 8.370 nan 0.000 0.486 146 P HA -0.198 nan 4.420 nan 0.000 0.216 146 P C 0.967 178.327 177.300 0.099 0.000 1.153 146 P CA 0.892 64.052 63.100 0.100 0.000 0.858 146 P CB 0.222 31.970 31.700 0.081 0.000 0.789 147 E N -1.514 118.767 120.200 0.136 0.000 2.031 147 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 147 E C 1.898 178.550 176.600 0.087 0.000 0.994 147 E CA 0.994 57.478 56.400 0.141 0.000 0.800 147 E CB -0.561 29.291 29.700 0.252 0.000 0.752 147 E HN 0.126 nan 8.360 nan 0.000 0.447 148 F N 0.795 120.693 119.950 -0.087 0.000 2.126 148 F HA -0.226 4.301 4.527 -0.001 0.000 0.299 148 F C 2.399 178.083 175.800 -0.194 0.000 1.096 148 F CA 1.077 58.849 58.000 -0.381 0.000 1.255 148 F CB -0.354 38.182 39.000 -0.773 0.000 0.997 148 F HN -0.042 nan 8.300 nan 0.000 0.479 149 L N -0.441 120.859 121.223 0.129 0.000 2.131 149 L HA -0.070 4.269 4.340 -0.001 0.000 0.210 149 L C 2.699 179.593 176.870 0.039 0.000 1.092 149 L CA 1.471 56.416 54.840 0.174 0.000 0.759 149 L CB -1.509 40.672 42.059 0.204 0.000 0.903 149 L HN 0.497 nan 8.230 nan 0.000 0.435 150 A N -1.144 121.652 122.820 -0.040 0.000 1.872 150 A HA -0.204 4.116 4.320 -0.001 0.000 0.214 150 A C 2.355 179.811 177.584 -0.213 0.000 1.187 150 A CA 1.681 53.668 52.037 -0.082 0.000 0.614 150 A CB -0.566 nan 19.000 nan 0.000 0.826 150 A HN 0.550 nan 8.150 nan 0.000 0.442 151 K N -1.703 118.451 120.400 -0.411 0.000 2.147 151 K HA -0.102 4.217 4.320 -0.001 0.000 0.205 151 K C -0.432 175.594 176.600 -0.957 0.000 1.049 151 K CA 1.206 57.019 56.287 -0.791 0.000 0.936 151 K CB -0.142 31.643 32.500 -1.191 0.000 0.722 151 K HN 0.405 nan 8.250 nan 0.000 0.446 152 F N 1.018 120.730 119.950 -0.396 0.000 2.831 152 F HA 0.209 4.735 4.527 -0.001 0.000 0.355 152 F C 0.056 175.850 175.800 -0.010 0.000 1.341 152 F CA -0.738 57.087 58.000 -0.291 0.000 1.201 152 F CB 0.487 39.097 39.000 -0.649 0.000 1.058 152 F HN -0.324 nan 8.300 nan 0.000 0.514 157 D N 1.505 121.977 120.400 0.119 0.000 2.178 157 D HA 0.096 4.735 4.640 -0.001 0.000 0.202 157 D C 2.021 178.507 176.300 0.311 0.000 0.974 157 D CA 0.848 54.949 54.000 0.169 0.000 0.841 157 D CB 0.157 41.034 40.800 0.128 0.000 0.953 157 D HN 0.396 nan 8.370 nan 0.000 0.478 158 L N 0.552 121.929 121.223 0.257 0.000 2.027 158 L HA -0.121 4.219 4.340 -0.001 0.000 0.206 158 L C 2.445 179.423 176.870 0.179 0.000 1.074 158 L CA 0.577 55.508 54.840 0.151 0.000 0.745 158 L CB -0.219 41.866 42.059 0.043 0.000 0.898 158 L HN 0.007 nan 8.230 nan 0.000 0.433 159 I N 0.374 121.022 120.570 0.131 0.000 2.226 159 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 159 I C 2.210 178.399 176.117 0.120 0.000 1.100 159 I CA 1.366 62.729 61.300 0.105 0.000 1.374 159 I CB -1.315 36.724 38.000 0.066 0.000 1.057 159 I HN 0.381 nan 8.210 nan 0.000 0.413 160 N N 0.579 119.360 118.700 0.135 0.000 2.104 160 N HA -0.256 4.484 4.740 -0.001 0.000 0.190 160 N C 1.920 177.531 175.510 0.168 0.000 1.024 160 N CA 1.294 54.418 53.050 0.123 0.000 0.853 160 N CB -0.849 37.701 38.487 0.104 0.000 1.008 160 N HN 0.397 nan 8.380 nan 0.000 0.424 161 Y N 1.530 121.903 120.300 0.122 0.000 2.224 161 Y HA -0.085 4.465 4.550 -0.001 0.000 0.289 161 Y C 2.309 178.275 175.900 0.109 0.000 1.146 161 Y CA 1.444 59.635 58.100 0.152 0.000 1.182 161 Y CB -0.409 38.249 38.460 0.329 0.000 0.983 161 Y HN 0.087 nan 8.280 nan 0.000 0.524 162 A N 0.424 123.351 122.820 0.179 0.000 1.865 162 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 162 A C 2.316 179.892 177.584 -0.013 0.000 1.191 162 A CA 2.049 54.126 52.037 0.065 0.000 0.623 162 A CB -0.811 18.246 19.000 0.095 0.000 0.826 162 A HN 0.500 nan 8.150 nan 0.000 0.444 163 M N -0.756 118.851 119.600 0.012 0.000 2.065 163 M HA -0.193 4.286 4.480 -0.001 0.000 0.259 163 M C 2.172 178.448 176.300 -0.041 0.000 1.069 163 M CA 2.181 57.477 55.300 -0.006 0.000 1.110 163 M CB -1.109 31.498 32.600 0.012 0.000 1.328 163 M HN 0.727 nan 8.290 nan 0.000 0.405 164 E N -0.099 120.065 120.200 -0.061 0.000 2.118 164 E HA -0.211 4.138 4.350 -0.001 0.000 0.195 164 E C 1.203 177.711 176.600 -0.153 0.000 0.992 164 E CA 1.154 57.497 56.400 -0.095 0.000 0.804 164 E CB 0.232 29.877 29.700 -0.092 0.000 0.741 164 E HN 0.252 nan 8.360 nan 0.000 0.458 165 K N -1.027 119.229 120.400 -0.240 0.000 2.358 165 K HA 0.123 4.442 4.320 -0.001 0.000 0.197 165 K C 0.700 177.226 176.600 -0.123 0.000 1.025 165 K CA 0.657 56.798 56.287 -0.243 0.000 1.104 165 K CB 1.284 33.501 32.500 -0.472 0.000 0.855 165 K HN 0.296 nan 8.250 nan 0.000 0.531 166 G N 2.196 110.947 108.800 -0.081 0.000 2.137 166 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.237 166 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.237 166 G C 0.094 174.983 174.900 -0.019 0.000 1.002 166 G CA -0.183 44.893 45.100 -0.041 0.000 0.702 166 G HN 0.272 nan 8.290 nan 0.000 0.515 167 I N 1.301 121.863 120.570 -0.014 0.000 2.416 167 I HA 0.237 4.406 4.170 -0.001 0.000 0.288 167 I C -1.626 174.510 176.117 0.031 0.000 1.051 167 I CA -2.108 59.206 61.300 0.025 0.000 1.375 167 I CB 0.944 38.979 38.000 0.058 0.000 1.407 167 I HN -0.111 nan 8.210 nan 0.000 0.516 168 P HA 0.144 nan 4.420 nan 0.000 0.266 168 P C -0.630 176.694 177.300 0.040 0.000 1.195 168 P CA 0.037 63.157 63.100 0.034 0.000 0.768 168 P CB 0.504 32.227 31.700 0.038 0.000 0.838 169 I N -1.613 118.974 120.570 0.028 0.000 2.892 169 I HA 0.545 4.714 4.170 -0.001 0.000 0.306 169 I C -0.251 175.874 176.117 0.014 0.000 1.078 169 I CA -1.630 59.686 61.300 0.026 0.000 1.032 169 I CB 2.189 40.206 38.000 0.028 0.000 1.229 169 I HN 0.041 nan 8.210 nan 0.000 0.435 170 K N 2.543 122.948 120.400 0.008 0.000 2.524 170 K HA 0.075 4.395 4.320 -0.001 0.000 0.279 170 K C 0.848 177.446 176.600 -0.003 0.000 0.993 170 K CA 0.368 56.654 56.287 -0.003 0.000 1.030 170 K CB 0.977 33.471 32.500 -0.010 0.000 0.891 170 K HN 0.667 nan 8.250 nan 0.000 0.488 171 V N 0.374 120.284 119.914 -0.006 0.000 3.646 171 V HA 0.098 4.217 4.120 -0.001 0.000 0.277 171 V C -0.023 176.066 176.094 -0.008 0.000 1.274 171 V CA 0.633 62.930 62.300 -0.006 0.000 1.164 171 V CB -0.851 30.969 31.823 -0.006 0.000 0.926 171 V HN 0.651 nan 8.190 nan 0.000 0.442 172 S N -1.231 114.463 115.700 -0.011 0.000 2.588 172 S HA 0.429 4.898 4.470 -0.001 0.000 0.269 172 S C -0.781 173.809 174.600 -0.017 0.000 1.157 172 S CA -0.944 57.248 58.200 -0.013 0.000 0.824 172 S CB 1.697 64.888 63.200 -0.014 0.000 1.126 172 S HN 0.392 nan 8.310 nan 0.000 0.464 173 K N 1.165 121.554 120.400 -0.020 0.000 2.451 173 K HA 0.145 4.465 4.320 -0.001 0.000 0.280 173 K C -0.041 176.541 176.600 -0.030 0.000 1.020 173 K CA -0.202 56.069 56.287 -0.026 0.000 1.008 173 K CB 0.437 32.919 32.500 -0.030 0.000 0.917 173 K HN 0.621 nan 8.250 nan 0.000 0.478 174 K N 3.730 124.109 120.400 -0.036 0.000 2.237 174 K HA 0.072 4.391 4.320 -0.001 0.000 0.270 174 K C -0.325 176.243 176.600 -0.053 0.000 1.015 174 K CA -0.266 55.998 56.287 -0.039 0.000 0.949 174 K CB 0.648 33.125 32.500 -0.039 0.000 0.976 174 K HN 0.546 nan 8.250 nan 0.000 0.472 175 R N 2.892 123.369 120.500 -0.037 0.000 2.640 175 R HA -0.007 4.332 4.340 -0.001 0.000 0.270 175 R C -1.729 174.486 176.300 -0.141 0.000 1.024 175 R CA -0.964 55.107 56.100 -0.047 0.000 1.085 175 R CB 0.227 30.556 30.300 0.050 0.000 0.963 175 R HN 0.473 nan 8.270 nan 0.000 0.426 176 P HA 0.031 nan 4.420 nan 0.000 0.243 176 P C -1.318 175.518 177.300 -0.774 0.000 1.668 176 P CA 0.383 63.182 63.100 -0.501 0.000 0.898 176 P CB 0.189 31.567 31.700 -0.537 0.000 1.637 177 Y N -1.733 118.540 120.300 -0.044 0.000 2.545 177 Y HA 0.363 4.912 4.550 -0.001 0.000 0.348 177 Y C 0.684 176.555 175.900 -0.048 0.000 1.002 177 Y CA -1.213 56.860 58.100 -0.046 0.000 1.039 177 Y CB 1.256 39.701 38.460 -0.024 0.000 1.271 177 Y HN -0.282 nan 8.280 nan 0.000 0.467 178 S N 2.059 117.822 115.700 0.106 0.000 2.474 178 S HA 0.368 4.837 4.470 -0.001 0.000 0.276 178 S C -0.648 173.950 174.600 -0.004 0.000 1.227 178 S CA -0.701 57.511 58.200 0.019 0.000 1.050 178 S CB -0.048 63.142 63.200 -0.017 0.000 0.939 178 S HN 0.472 nan 8.310 nan 0.000 0.490 179 E N 1.807 121.987 120.200 -0.034 0.000 2.293 179 E HA 0.411 4.761 4.350 -0.001 0.000 0.270 179 E C -1.371 175.162 176.600 -0.111 0.000 0.879 179 E CA -0.754 55.577 56.400 -0.115 0.000 0.756 179 E CB 1.999 31.653 29.700 -0.076 0.000 1.208 179 E HN 0.464 nan 8.360 nan 0.000 0.428 180 D N 1.422 121.736 120.400 -0.144 0.000 2.619 180 D HA 0.246 4.886 4.640 -0.001 0.000 0.241 180 D C -1.423 174.837 176.300 -0.067 0.000 1.087 180 D CA -0.410 53.553 54.000 -0.062 0.000 0.851 180 D CB 1.427 42.242 40.800 0.024 0.000 1.474 180 D HN 0.352 nan 8.370 nan 0.000 0.478 181 E N 2.258 122.446 120.200 -0.019 0.000 2.292 181 E HA 0.496 4.845 4.350 -0.001 0.000 0.272 181 E C -1.370 175.264 176.600 0.057 0.000 0.881 181 E CA -0.707 55.697 56.400 0.007 0.000 0.754 181 E CB 1.144 30.792 29.700 -0.087 0.000 1.201 181 E HN 0.581 nan 8.360 nan 0.000 0.425 182 N N 2.501 121.300 118.700 0.164 0.000 3.243 182 N HA 0.134 4.874 4.740 -0.001 0.000 0.280 182 N C -0.312 175.386 175.510 0.314 0.000 1.545 182 N CA -0.763 52.393 53.050 0.175 0.000 0.854 182 N CB 0.092 38.640 38.487 0.101 0.000 1.612 182 N HN 0.404 nan 8.380 nan 0.000 0.577 183 L N -0.488 121.003 121.223 0.447 0.000 2.353 183 L HA 0.213 4.552 4.340 -0.001 0.000 0.220 183 L C 1.728 179.011 176.870 0.688 0.000 1.133 183 L CA 1.508 56.652 54.840 0.506 0.000 0.798 183 L CB -0.691 41.650 42.059 0.469 0.000 0.922 183 L HN 0.843 nan 8.230 nan 0.000 0.445 184 M N -2.120 117.836 119.600 0.593 0.000 2.447 184 M HA 0.069 4.548 4.480 -0.001 0.000 0.266 184 M C 0.320 176.953 176.300 0.554 0.000 1.120 184 M CA 0.720 56.303 55.300 0.471 0.000 1.166 184 M CB 0.178 32.863 32.600 0.142 0.000 1.349 184 M HN 0.502 nan 8.290 nan 0.000 0.463 185 H N -2.475 116.894 119.070 0.498 0.000 2.981 185 H HA 0.539 5.095 4.556 -0.001 0.000 0.327 185 H C -1.633 173.970 175.328 0.459 0.000 1.342 185 H CA -1.379 54.966 56.048 0.495 0.000 1.123 185 H CB 1.130 31.076 29.762 0.306 0.000 1.851 185 H HN 0.093 nan 8.280 nan 0.000 0.531 186 I N 2.538 123.284 120.570 0.294 0.000 2.474 186 I HA 0.296 4.466 4.170 -0.001 0.000 0.294 186 I C -0.239 175.545 176.117 -0.555 0.000 1.005 186 I CA -0.819 60.393 61.300 -0.147 0.000 1.113 186 I CB 2.081 40.080 38.000 -0.002 0.000 1.289 186 I HN 0.730 nan 8.210 nan 0.000 0.436 187 S N 4.764 120.021 115.700 -0.739 0.000 2.593 187 S HA 0.608 5.077 4.470 -0.001 0.000 0.297 187 S C -0.780 173.320 174.600 -0.834 0.000 1.112 187 S CA -0.719 57.078 58.200 -0.671 0.000 1.043 187 S CB 1.530 64.537 63.200 -0.322 0.000 1.054 187 S HN 0.561 nan 8.310 nan 0.000 0.516 188 H N 1.001 119.809 119.070 -0.437 0.000 2.840 188 H HA 0.558 5.114 4.556 -0.001 0.000 0.340 188 H C -0.862 174.250 175.328 -0.360 0.000 1.004 188 H CA -0.504 55.325 56.048 -0.366 0.000 1.288 188 H CB 1.549 31.000 29.762 -0.517 0.000 1.607 188 H HN 0.779 nan 8.280 nan 0.000 0.522 189 E N 0.913 121.054 120.200 -0.099 0.000 2.446 189 E HA 0.647 4.996 4.350 -0.001 0.000 0.276 189 E C -0.424 176.197 176.600 0.036 0.000 0.969 189 E CA -0.936 55.419 56.400 -0.074 0.000 0.800 189 E CB 3.082 32.733 29.700 -0.081 0.000 1.341 189 E HN 0.770 nan 8.360 nan 0.000 0.460 190 A N 0.300 123.135 122.820 0.024 0.000 6.356 190 A HA 0.118 4.438 4.320 -0.001 0.000 0.233 190 A C 0.931 178.566 177.584 0.085 0.000 2.292 190 A CA 0.770 52.826 52.037 0.032 0.000 0.696 190 A CB -2.137 16.863 19.000 -0.000 0.000 0.916 190 A HN 1.802 nan 8.150 nan 0.000 0.356 191 G N -1.040 107.763 108.800 0.004 0.000 2.594 191 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.297 191 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.297 191 G C 0.713 175.589 174.900 -0.040 0.000 1.273 191 G CA 1.430 46.497 45.100 -0.054 0.000 0.974 191 G HN 1.704 nan 8.290 nan 0.000 0.552 192 K N 0.100 120.464 120.400 -0.061 0.000 2.280 192 K HA 0.096 4.415 4.320 -0.001 0.000 0.202 192 K C 2.557 179.049 176.600 -0.181 0.000 1.047 192 K CA 1.248 57.384 56.287 -0.250 0.000 0.942 192 K CB -0.209 31.998 32.500 -0.489 0.000 0.739 192 K HN 0.429 nan 8.250 nan 0.000 0.457 193 L N 0.570 121.825 121.223 0.053 0.000 2.362 193 L HA -0.124 4.215 4.340 -0.001 0.000 0.219 193 L C 2.224 179.111 176.870 0.028 0.000 1.134 193 L CA 0.634 55.511 54.840 0.063 0.000 0.807 193 L CB -0.305 41.749 42.059 -0.009 0.000 0.927 193 L HN 0.150 nan 8.230 nan 0.000 0.447 194 E N 0.660 120.863 120.200 0.005 0.000 2.153 194 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 194 E C 0.782 177.389 176.600 0.011 0.000 0.988 194 E CA 0.678 57.079 56.400 0.001 0.000 0.811 194 E CB 0.017 29.710 29.700 -0.013 0.000 0.746 194 E HN 0.221 nan 8.360 nan 0.000 0.466 195 D N -0.287 120.123 120.400 0.015 0.000 2.352 195 D HA 0.044 4.683 4.640 -0.001 0.000 0.245 195 D C -1.946 174.397 176.300 0.072 0.000 1.224 195 D CA -2.291 51.732 54.000 0.039 0.000 0.879 195 D CB 1.260 42.083 40.800 0.039 0.000 1.057 195 D HN -0.020 nan 8.370 nan 0.000 0.491 196 P HA -0.003 nan 4.420 nan 0.000 0.228 196 P C 0.562 177.894 177.300 0.053 0.000 1.151 196 P CA 0.545 63.675 63.100 0.050 0.000 0.770 196 P CB 0.292 32.014 31.700 0.036 0.000 0.786 197 A N -1.529 121.328 122.820 0.062 0.000 2.251 197 A HA -0.024 4.295 4.320 -0.001 0.000 0.209 197 A C 0.765 178.392 177.584 0.071 0.000 1.187 197 A CA 0.136 52.205 52.037 0.053 0.000 0.823 197 A CB -1.270 17.756 19.000 0.044 0.000 0.846 197 A HN 0.193 nan 8.150 nan 0.000 0.486 198 H N 0.359 119.432 119.070 0.006 0.000 2.742 198 H HA 0.468 5.023 4.556 -0.001 0.000 0.302 198 H C -0.290 175.040 175.328 0.003 0.000 1.069 198 H CA -0.539 55.512 56.048 0.006 0.000 1.446 198 H CB 0.034 29.802 29.762 0.009 0.000 1.462 198 H HN 0.234 nan 8.280 nan 0.000 0.499 199 I N 8.256 128.537 120.570 -0.481 0.000 2.471 199 I HA 0.134 4.303 4.170 -0.001 0.000 0.286 199 I C -1.892 173.910 176.117 -0.526 0.000 1.079 199 I CA -1.881 59.207 61.300 -0.354 0.000 1.398 199 I CB 0.919 38.794 38.000 -0.208 0.000 1.403 199 I HN 0.597 nan 8.210 nan 0.000 0.530 200 P HA 0.039 nan 4.420 nan 0.000 0.267 200 P C -1.147 176.119 177.300 -0.055 0.000 1.205 200 P CA -0.303 62.711 63.100 -0.143 0.000 0.765 200 P CB 0.308 31.919 31.700 -0.148 0.000 0.828 201 D N 0.816 121.208 120.400 -0.013 0.000 2.377 201 D HA 0.030 4.670 4.640 -0.001 0.000 0.245 201 D C 1.085 177.446 176.300 0.103 0.000 1.196 201 D CA -0.410 53.616 54.000 0.044 0.000 0.962 201 D CB 0.488 41.328 40.800 0.066 0.000 1.127 201 D HN 0.209 nan 8.370 nan 0.000 0.471 202 E N -0.331 119.943 120.200 0.123 0.000 2.204 202 E HA -0.234 4.115 4.350 -0.001 0.000 0.195 202 E C 1.056 177.766 176.600 0.184 0.000 0.990 202 E CA 1.218 57.733 56.400 0.192 0.000 0.821 202 E CB -0.333 29.417 29.700 0.083 0.000 0.750 202 E HN 0.574 nan 8.360 nan 0.000 0.477 203 D N -1.209 119.245 120.400 0.089 0.000 2.371 203 D HA -0.060 4.579 4.640 -0.001 0.000 0.221 203 D C 1.492 177.771 176.300 -0.035 0.000 0.986 203 D CA 0.416 54.451 54.000 0.060 0.000 0.899 203 D CB 0.223 41.068 40.800 0.076 0.000 0.902 203 D HN 0.110 nan 8.370 nan 0.000 0.530 204 V N 0.073 119.851 119.914 -0.226 0.000 2.407 204 V HA -0.126 3.993 4.120 -0.001 0.000 0.248 204 V C 0.702 176.214 176.094 -0.970 0.000 1.055 204 V CA 0.866 62.719 62.300 -0.746 0.000 1.049 204 V CB -0.545 30.624 31.823 -1.091 0.000 0.662 204 V HN 0.081 nan 8.190 nan 0.000 0.455 205 F N 0.800 120.523 119.950 -0.378 0.000 2.412 205 F HA 0.359 4.885 4.527 -0.001 0.000 0.348 205 F C 1.293 177.059 175.800 -0.057 0.000 1.102 205 F CA 0.304 58.158 58.000 -0.243 0.000 1.196 205 F CB 0.994 39.926 39.000 -0.112 0.000 1.144 205 F HN -0.025 nan 8.300 nan 0.000 0.541 206 T N -1.971 112.732 114.554 0.247 0.000 3.058 206 T HA 0.014 4.363 4.350 -0.001 0.000 0.278 206 T C 0.736 175.621 174.700 0.307 0.000 0.974 206 T CA -0.193 62.049 62.100 0.237 0.000 0.893 206 T CB -0.068 68.924 68.868 0.205 0.000 1.138 206 T HN 0.698 nan 8.240 nan 0.000 0.529 207 W N 3.286 124.672 121.300 0.144 0.000 3.875 207 W HA 0.383 5.043 4.660 -0.001 0.000 0.221 207 W C 0.238 176.797 176.519 0.066 0.000 0.947 207 W CA 1.191 58.596 57.345 0.099 0.000 2.039 207 W CB 0.096 29.622 29.460 0.110 0.000 0.954 207 W HN 0.188 nan 8.180 nan 0.000 0.792 208 T N 1.785 116.472 114.554 0.223 0.000 2.913 208 T HA 0.412 4.762 4.350 -0.001 0.000 0.297 208 T C 0.397 175.104 174.700 0.011 0.000 1.029 208 T CA -0.170 61.928 62.100 -0.003 0.000 1.104 208 T CB 1.539 70.347 68.868 -0.101 0.000 0.964 208 T HN 0.255 nan 8.240 nan 0.000 0.532 209 V N 0.895 120.783 119.914 -0.043 0.000 3.133 209 V HA 0.585 4.705 4.120 -0.001 0.000 0.305 209 V C 0.612 176.613 176.094 -0.155 0.000 1.084 209 V CA -0.721 61.537 62.300 -0.069 0.000 1.089 209 V CB 0.492 32.280 31.823 -0.058 0.000 1.073 209 V HN 1.234 nan 8.190 nan 0.000 0.477 210 S N 1.886 117.480 115.700 -0.177 0.000 2.585 210 S HA 0.362 4.831 4.470 -0.001 0.000 0.273 210 S C -1.599 172.883 174.600 -0.195 0.000 1.339 210 S CA -0.594 57.461 58.200 -0.241 0.000 1.028 210 S CB 0.739 63.803 63.200 -0.227 0.000 0.906 210 S HN 0.717 nan 8.310 nan 0.000 0.528 211 P HA -0.141 nan 4.420 nan 0.000 0.217 211 P C 1.387 178.578 177.300 -0.182 0.000 1.151 211 P CA 1.288 64.270 63.100 -0.197 0.000 0.849 211 P CB 0.047 31.640 31.700 -0.178 0.000 0.787 212 K N -0.092 120.219 120.400 -0.148 0.000 2.057 212 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 212 K C 1.401 177.939 176.600 -0.103 0.000 1.049 212 K CA 1.732 57.951 56.287 -0.114 0.000 0.931 212 K CB -0.804 31.642 32.500 -0.091 0.000 0.714 212 K HN 0.015 nan 8.250 nan 0.000 0.440 213 D N 0.143 120.480 120.400 -0.104 0.000 2.347 213 D HA 0.082 4.721 4.640 -0.001 0.000 0.213 213 D C 0.125 176.372 176.300 -0.089 0.000 0.985 213 D CA 0.561 54.513 54.000 -0.081 0.000 0.879 213 D CB -0.069 40.691 40.800 -0.066 0.000 0.919 213 D HN 0.306 nan 8.370 nan 0.000 0.526 214 A N 2.236 124.981 122.820 -0.126 0.000 2.425 214 A HA 0.320 4.639 4.320 -0.001 0.000 0.242 214 A C -2.119 175.388 177.584 -0.129 0.000 1.077 214 A CA -0.875 51.081 52.037 -0.135 0.000 0.781 214 A CB -0.167 18.721 19.000 -0.187 0.000 1.020 214 A HN -0.063 nan 8.150 nan 0.000 0.494 215 P HA 0.036 nan 4.420 nan 0.000 0.268 215 P C -0.694 176.581 177.300 -0.042 0.000 1.205 215 P CA 0.005 63.077 63.100 -0.047 0.000 0.771 215 P CB 0.515 32.207 31.700 -0.015 0.000 0.858 216 D N 2.126 122.540 120.400 0.024 0.000 2.688 216 D HA 0.100 4.739 4.640 -0.001 0.000 0.228 216 D C -0.218 176.221 176.300 0.232 0.000 1.116 216 D CA 0.321 54.406 54.000 0.142 0.000 1.023 216 D CB -0.572 40.292 40.800 0.107 0.000 1.100 216 D HN 0.397 nan 8.370 nan 0.000 0.487 217 E N 0.875 121.244 120.200 0.281 0.000 2.354 217 E HA 0.120 4.470 4.350 -0.001 0.000 0.283 217 E C -1.254 175.508 176.600 0.270 0.000 0.938 217 E CA -0.791 55.730 56.400 0.203 0.000 0.777 217 E CB 1.309 31.069 29.700 0.100 0.000 1.222 217 E HN 0.223 nan 8.360 nan 0.000 0.423 218 E N 2.372 122.674 120.200 0.170 0.000 2.319 218 E HA 0.337 4.686 4.350 -0.001 0.000 0.268 218 E C -1.071 175.582 176.600 0.089 0.000 1.050 218 E CA -0.226 56.265 56.400 0.152 0.000 0.878 218 E CB 1.430 31.135 29.700 0.009 0.000 1.066 218 E HN 0.329 nan 8.360 nan 0.000 0.406 219 T N 4.071 118.673 114.554 0.081 0.000 2.807 219 T HA 0.379 4.728 4.350 -0.001 0.000 0.279 219 T C -0.439 174.290 174.700 0.048 0.000 0.993 219 T CA -0.577 61.556 62.100 0.054 0.000 0.970 219 T CB 0.578 69.467 68.868 0.035 0.000 0.950 219 T HN 0.380 nan 8.240 nan 0.000 0.441 220 L N 4.355 125.606 121.223 0.047 0.000 2.296 220 L HA 0.597 4.937 4.340 -0.001 0.000 0.286 220 L C -0.588 176.320 176.870 0.063 0.000 1.023 220 L CA -0.756 54.112 54.840 0.047 0.000 0.812 220 L CB 1.020 43.101 42.059 0.037 0.000 1.223 220 L HN 0.362 nan 8.230 nan 0.000 0.421 221 L N 3.178 124.442 121.223 0.068 0.000 2.342 221 L HA 0.526 4.865 4.340 -0.001 0.000 0.271 221 L C -0.296 176.629 176.870 0.091 0.000 1.008 221 L CA -0.710 54.186 54.840 0.093 0.000 0.818 221 L CB 2.183 44.298 42.059 0.093 0.000 1.296 221 L HN 0.555 nan 8.230 nan 0.000 0.427 222 E N 3.375 123.645 120.200 0.117 0.000 2.151 222 E HA 0.521 4.870 4.350 -0.001 0.000 0.275 222 E C -1.098 175.606 176.600 0.174 0.000 0.936 222 E CA -0.443 56.028 56.400 0.119 0.000 0.777 222 E CB 2.528 32.319 29.700 0.150 0.000 1.108 222 E HN 0.399 nan 8.360 nan 0.000 0.401 223 I N 3.523 124.161 120.570 0.114 0.000 2.389 223 I HA 0.237 4.406 4.170 -0.001 0.000 0.288 223 I C -0.038 176.088 176.117 0.016 0.000 0.999 223 I CA -0.621 60.722 61.300 0.071 0.000 1.129 223 I CB 1.089 39.107 38.000 0.030 0.000 1.288 223 I HN 0.373 nan 8.210 nan 0.000 0.444 224 H N 6.173 125.160 119.070 -0.138 0.000 2.458 224 H HA 0.485 5.040 4.556 -0.001 0.000 0.330 224 H C -1.169 174.003 175.328 -0.261 0.000 1.111 224 H CA -0.383 55.632 56.048 -0.054 0.000 1.245 224 H CB 1.787 31.547 29.762 -0.003 0.000 1.456 224 H HN 0.322 nan 8.280 nan 0.000 0.488 225 F N 0.596 120.616 119.950 0.116 0.000 2.577 225 F HA 0.272 4.799 4.527 -0.001 0.000 0.318 225 F C 0.240 176.076 175.800 0.060 0.000 1.065 225 F CA -0.794 57.239 58.000 0.054 0.000 0.929 225 F CB 2.232 41.249 39.000 0.028 0.000 1.237 225 F HN 0.475 nan 8.300 nan 0.000 0.468 226 E N 1.699 122.031 120.200 0.220 0.000 2.265 226 E HA 0.271 4.621 4.350 -0.001 0.000 0.262 226 E C -0.912 175.742 176.600 0.091 0.000 0.889 226 E CA -0.530 55.954 56.400 0.140 0.000 0.789 226 E CB 0.618 30.383 29.700 0.108 0.000 1.221 226 E HN 0.672 nan 8.360 nan 0.000 0.414 227 N N 3.333 122.057 118.700 0.040 0.000 2.716 227 N HA -0.249 4.490 4.740 -0.001 0.000 0.250 227 N C 0.599 176.115 175.510 0.011 0.000 1.033 227 N CA 1.473 54.514 53.050 -0.015 0.000 0.727 227 N CB -1.231 37.240 38.487 -0.027 0.000 0.950 227 N HN 0.995 nan 8.380 nan 0.000 0.541 228 G N -1.251 107.584 108.800 0.058 0.000 2.184 228 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.264 228 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.264 228 G C 0.111 175.070 174.900 0.098 0.000 0.975 228 G CA 0.513 45.670 45.100 0.095 0.000 0.642 228 G HN 0.542 nan 8.290 nan 0.000 0.536 229 I N 1.964 122.591 120.570 0.095 0.000 2.377 229 I HA 0.350 4.519 4.170 -0.001 0.000 0.293 229 I C -2.152 173.891 176.117 -0.125 0.000 0.987 229 I CA -2.673 58.570 61.300 -0.095 0.000 1.185 229 I CB 1.978 39.958 38.000 -0.032 0.000 1.341 229 I HN -0.180 nan 8.210 nan 0.000 0.455 230 P HA 0.013 nan 4.420 nan 0.000 0.271 230 P C 0.538 177.696 177.300 -0.236 0.000 1.220 230 P CA 0.017 62.764 63.100 -0.588 0.000 0.768 230 P CB 0.942 32.277 31.700 -0.609 0.000 0.848 231 V N 0.166 119.985 119.914 -0.159 0.000 3.548 231 V HA 0.409 4.528 4.120 -0.001 0.000 0.279 231 V C 0.360 176.432 176.094 -0.037 0.000 1.446 231 V CA 0.456 62.738 62.300 -0.030 0.000 1.023 231 V CB -0.367 31.464 31.823 0.014 0.000 0.820 231 V HN 0.420 nan 8.190 nan 0.000 0.438 232 K N 0.194 120.557 120.400 -0.063 0.000 2.572 232 K HA 0.661 4.980 4.320 -0.001 0.000 0.263 232 K C -2.238 174.354 176.600 -0.013 0.000 0.932 232 K CA -0.424 55.811 56.287 -0.087 0.000 0.838 232 K CB 3.128 35.451 32.500 -0.294 0.000 1.366 232 K HN 0.005 nan 8.250 nan 0.000 0.425 233 V N 3.426 123.348 119.914 0.014 0.000 2.540 233 V HA 0.510 4.629 4.120 -0.001 0.000 0.302 233 V C -0.817 175.313 176.094 0.060 0.000 1.035 233 V CA -0.821 61.535 62.300 0.092 0.000 0.873 233 V CB 1.819 33.742 31.823 0.166 0.000 0.992 233 V HN 0.505 nan 8.190 nan 0.000 0.428 234 V N 4.015 123.994 119.914 0.108 0.000 2.487 234 V HA 0.447 4.567 4.120 -0.001 0.000 0.298 234 V C -0.084 176.082 176.094 0.120 0.000 1.028 234 V CA -0.808 61.536 62.300 0.073 0.000 0.860 234 V CB 2.036 33.905 31.823 0.077 0.000 0.991 234 V HN 0.862 nan 8.190 nan 0.000 0.427 235 N N 4.285 123.055 118.700 0.116 0.000 2.406 235 N HA 0.274 5.013 4.740 -0.001 0.000 0.251 235 N C 0.682 176.244 175.510 0.087 0.000 1.069 235 N CA -0.178 52.959 53.050 0.144 0.000 0.947 235 N CB 1.430 40.040 38.487 0.205 0.000 1.111 235 N HN 0.690 nan 8.380 nan 0.000 0.497 236 L N 2.984 124.253 121.223 0.077 0.000 2.478 236 L HA -0.042 4.297 4.340 -0.001 0.000 0.223 236 L C 2.193 179.090 176.870 0.045 0.000 1.140 236 L CA 0.658 55.531 54.840 0.055 0.000 0.842 236 L CB -0.043 42.045 42.059 0.049 0.000 0.953 236 L HN 0.546 nan 8.230 nan 0.000 0.452 237 K N 0.845 121.277 120.400 0.052 0.000 2.063 237 K HA -0.131 4.188 4.320 -0.001 0.000 0.204 237 K C 1.463 178.089 176.600 0.043 0.000 1.039 237 K CA 1.581 57.895 56.287 0.044 0.000 0.957 237 K CB 0.200 32.729 32.500 0.049 0.000 0.764 237 K HN 0.266 nan 8.250 nan 0.000 0.447 238 D N -1.891 118.542 120.400 0.055 0.000 2.398 238 D HA 0.139 4.778 4.640 -0.001 0.000 0.210 238 D C 0.964 177.283 176.300 0.032 0.000 1.094 238 D CA 0.600 54.628 54.000 0.047 0.000 0.839 238 D CB 0.812 41.648 40.800 0.060 0.000 0.963 238 D HN 0.467 nan 8.370 nan 0.000 0.506 239 G N -0.152 108.666 108.800 0.029 0.000 2.199 239 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.254 239 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.254 239 G C 0.521 175.411 174.900 -0.018 0.000 0.982 239 G CA 0.322 45.427 45.100 0.009 0.000 0.632 239 G HN 0.456 nan 8.290 nan 0.000 0.529 240 T N 0.899 115.435 114.554 -0.031 0.000 2.933 240 T HA 0.376 4.725 4.350 -0.001 0.000 0.306 240 T C 0.134 174.740 174.700 -0.156 0.000 1.045 240 T CA 1.267 63.288 62.100 -0.132 0.000 1.143 240 T CB 1.341 70.071 68.868 -0.230 0.000 1.003 240 T HN 0.563 nan 8.240 nan 0.000 0.540 241 E N 1.824 121.917 120.200 -0.178 0.000 2.256 241 E HA 0.364 4.714 4.350 -0.001 0.000 0.268 241 E C -1.170 175.329 176.600 -0.169 0.000 0.877 241 E CA -0.986 55.328 56.400 -0.143 0.000 0.757 241 E CB 0.686 30.330 29.700 -0.093 0.000 1.183 241 E HN 0.265 nan 8.360 nan 0.000 0.418 242 K N 2.970 123.284 120.400 -0.145 0.000 2.426 242 K HA 0.275 4.595 4.320 -0.001 0.000 0.254 242 K C 0.034 176.611 176.600 -0.039 0.000 0.936 242 K CA -0.520 55.711 56.287 -0.094 0.000 0.801 242 K CB 1.877 34.325 32.500 -0.085 0.000 1.139 242 K HN 0.728 nan 8.250 nan 0.000 0.424 243 T N -2.785 111.756 114.554 -0.021 0.000 2.955 243 T HA 0.021 4.371 4.350 -0.001 0.000 0.251 243 T C 0.441 175.164 174.700 0.039 0.000 1.002 243 T CA -0.049 62.049 62.100 -0.003 0.000 0.970 243 T CB 0.091 68.948 68.868 -0.018 0.000 1.091 243 T HN 0.468 nan 8.240 nan 0.000 0.495 244 D N 3.453 123.882 120.400 0.048 0.000 2.390 244 D HA 0.212 4.851 4.640 -0.001 0.000 0.249 244 D C -1.206 175.165 176.300 0.118 0.000 1.144 244 D CA -2.008 52.035 54.000 0.072 0.000 0.880 244 D CB 1.454 42.290 40.800 0.060 0.000 1.182 244 D HN -0.046 nan 8.370 nan 0.000 0.451 245 P HA -0.160 nan 4.420 nan 0.000 0.216 245 P C 1.477 178.891 177.300 0.190 0.000 1.150 245 P CA 0.496 63.732 63.100 0.226 0.000 0.837 245 P CB 0.101 31.930 31.700 0.216 0.000 0.786 246 L N 0.517 121.807 121.223 0.112 0.000 2.027 246 L HA -0.100 4.239 4.340 -0.001 0.000 0.206 246 L C 2.203 179.190 176.870 0.195 0.000 1.074 246 L CA 1.921 56.836 54.840 0.125 0.000 0.745 246 L CB -1.363 40.745 42.059 0.081 0.000 0.898 246 L HN -0.117 nan 8.230 nan 0.000 0.433 247 E N -0.420 119.872 120.200 0.155 0.000 2.106 247 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 247 E C 2.147 178.864 176.600 0.195 0.000 0.984 247 E CA 1.499 57.990 56.400 0.152 0.000 0.806 247 E CB -0.388 29.367 29.700 0.092 0.000 0.750 247 E HN 0.628 nan 8.360 nan 0.000 0.458 248 L N -0.959 120.386 121.223 0.203 0.000 2.093 248 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 248 L C 2.204 179.246 176.870 0.286 0.000 1.085 248 L CA 1.539 56.517 54.840 0.230 0.000 0.755 248 L CB -0.787 41.384 42.059 0.187 0.000 0.904 248 L HN -0.045 nan 8.230 nan 0.000 0.435 249 F N 0.893 120.961 119.950 0.196 0.000 2.163 249 F HA -0.048 4.478 4.527 -0.001 0.000 0.297 249 F C 2.422 178.326 175.800 0.175 0.000 1.094 249 F CA 1.552 59.667 58.000 0.192 0.000 1.290 249 F CB -0.183 38.916 39.000 0.164 0.000 1.017 249 F HN 0.153 nan 8.300 nan 0.000 0.483 250 E N -0.898 119.457 120.200 0.257 0.000 2.118 250 E HA -0.293 4.057 4.350 -0.001 0.000 0.195 250 E C 1.980 178.664 176.600 0.139 0.000 0.992 250 E CA 1.560 58.079 56.400 0.200 0.000 0.804 250 E CB -0.591 29.252 29.700 0.239 0.000 0.741 250 E HN 0.562 nan 8.360 nan 0.000 0.458 251 Y N 1.521 121.839 120.300 0.031 0.000 2.163 251 Y HA -0.161 4.388 4.550 -0.001 0.000 0.288 251 Y C 2.063 177.935 175.900 -0.047 0.000 1.136 251 Y CA 1.170 59.277 58.100 0.011 0.000 1.147 251 Y CB -0.301 38.175 38.460 0.025 0.000 0.987 251 Y HN -0.069 nan 8.280 nan 0.000 0.509 252 L N 0.067 121.199 121.223 -0.151 0.000 2.042 252 L HA -0.309 4.030 4.340 -0.001 0.000 0.210 252 L C 2.168 178.820 176.870 -0.364 0.000 1.076 252 L CA 1.513 56.177 54.840 -0.294 0.000 0.749 252 L CB -0.729 41.175 42.059 -0.259 0.000 0.893 252 L HN 0.274 nan 8.230 nan 0.000 0.432 253 N N -0.069 118.416 118.700 -0.359 0.000 2.120 253 N HA -0.227 4.513 4.740 -0.001 0.000 0.188 253 N C 1.762 177.152 175.510 -0.200 0.000 1.024 253 N CA 1.339 54.212 53.050 -0.295 0.000 0.852 253 N CB -0.186 38.311 38.487 0.016 0.000 1.003 253 N HN 0.418 nan 8.380 nan 0.000 0.424 254 E N 0.707 120.841 120.200 -0.109 0.000 2.031 254 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 254 E C 1.784 178.264 176.600 -0.200 0.000 0.994 254 E CA 1.110 57.461 56.400 -0.081 0.000 0.800 254 E CB 0.089 29.768 29.700 -0.034 0.000 0.752 254 E HN 0.015 nan 8.360 nan 0.000 0.447 255 V N 0.818 120.511 119.914 -0.368 0.000 2.343 255 V HA -0.209 3.910 4.120 -0.001 0.000 0.247 255 V C 2.450 178.404 176.094 -0.234 0.000 1.051 255 V CA 1.955 64.056 62.300 -0.332 0.000 1.036 255 V CB -1.003 30.551 31.823 -0.447 0.000 0.654 255 V HN 0.522 nan 8.190 nan 0.000 0.451 256 G N -0.434 108.209 108.800 -0.263 0.000 2.421 256 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.216 256 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.216 256 G C 1.774 176.523 174.900 -0.252 0.000 1.171 256 G CA 1.094 46.045 45.100 -0.249 0.000 0.775 256 G HN 0.611 nan 8.290 nan 0.000 0.543 257 A N 0.738 123.381 122.820 -0.295 0.000 1.898 257 A HA -0.005 4.315 4.320 -0.001 0.000 0.216 257 A C 2.212 179.718 177.584 -0.131 0.000 1.181 257 A CA 2.121 54.000 52.037 -0.263 0.000 0.620 257 A CB -0.442 18.405 19.000 -0.254 0.000 0.819 257 A HN 0.424 nan 8.150 nan 0.000 0.442 258 K N -0.361 119.978 120.400 -0.101 0.000 2.152 258 K HA -0.128 4.191 4.320 -0.001 0.000 0.206 258 K C 0.679 177.223 176.600 -0.092 0.000 1.048 258 K CA 1.572 57.817 56.287 -0.069 0.000 0.933 258 K CB -0.145 32.321 32.500 -0.058 0.000 0.721 258 K HN 0.449 nan 8.250 nan 0.000 0.447 259 N N -0.288 118.340 118.700 -0.120 0.000 2.235 259 N HA 0.054 4.793 4.740 -0.001 0.000 0.209 259 N C 0.151 175.567 175.510 -0.157 0.000 1.122 259 N CA 0.785 53.757 53.050 -0.131 0.000 0.845 259 N CB 1.295 39.716 38.487 -0.110 0.000 1.004 259 N HN 0.436 nan 8.380 nan 0.000 0.499 260 G N 0.667 109.371 108.800 -0.159 0.000 2.147 260 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.244 260 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.244 260 G C 0.005 174.804 174.900 -0.168 0.000 1.005 260 G CA 0.052 45.047 45.100 -0.175 0.000 0.713 260 G HN 0.177 nan 8.290 nan 0.000 0.515 261 V N -0.188 119.627 119.914 -0.165 0.000 2.509 261 V HA 0.690 4.809 4.120 -0.001 0.000 0.284 261 V C 1.498 177.499 176.094 -0.154 0.000 1.047 261 V CA 1.139 63.353 62.300 -0.143 0.000 0.952 261 V CB 1.217 32.958 31.823 -0.137 0.000 0.988 261 V HN 1.866 nan 8.190 nan 0.000 0.469 262 G N 4.196 112.935 108.800 -0.102 0.000 2.138 262 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.193 262 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.193 262 G C 0.109 175.013 174.900 0.006 0.000 0.998 262 G CA -0.470 44.586 45.100 -0.073 0.000 0.668 262 G HN 0.601 nan 8.290 nan 0.000 0.516 263 R N -0.507 119.999 120.500 0.010 0.000 2.357 263 R HA 0.690 5.029 4.340 -0.001 0.000 0.296 263 R C -0.447 175.940 176.300 0.144 0.000 1.052 263 R CA -0.422 55.742 56.100 0.105 0.000 0.988 263 R CB 1.411 31.704 30.300 -0.011 0.000 1.025 263 R HN 0.338 nan 8.270 nan 0.000 0.469 264 L N 1.759 123.128 121.223 0.243 0.000 2.464 264 L HA 0.405 4.744 4.340 -0.001 0.000 0.266 264 L C -1.683 175.338 176.870 0.253 0.000 0.965 264 L CA -0.431 54.554 54.840 0.242 0.000 0.833 264 L CB 2.218 44.456 42.059 0.299 0.000 1.296 264 L HN 0.516 nan 8.230 nan 0.000 0.405 265 D N 6.195 126.702 120.400 0.179 0.000 2.549 265 D HA 0.647 5.286 4.640 -0.001 0.000 0.251 265 D C -1.061 175.308 176.300 0.115 0.000 1.153 265 D CA -0.144 53.929 54.000 0.122 0.000 0.861 265 D CB 1.299 42.154 40.800 0.093 0.000 1.207 265 D HN 0.763 nan 8.370 nan 0.000 0.543 266 M N 0.785 120.458 119.600 0.121 0.000 2.721 266 M HA 0.562 5.042 4.480 -0.001 0.000 0.271 266 M C -1.842 174.512 176.300 0.090 0.000 1.259 266 M CA -0.951 54.414 55.300 0.108 0.000 0.835 266 M CB 2.007 34.689 32.600 0.136 0.000 1.689 266 M HN -0.096 nan 8.290 nan 0.000 0.470 267 V N 2.019 121.975 119.914 0.070 0.000 2.384 267 V HA 0.478 4.598 4.120 -0.001 0.000 0.287 267 V C -0.409 175.724 176.094 0.066 0.000 1.020 267 V CA -0.332 62.005 62.300 0.063 0.000 0.850 267 V CB 1.361 33.211 31.823 0.046 0.000 0.987 267 V HN 0.893 nan 8.190 nan 0.000 0.436 268 E N 4.315 124.569 120.200 0.091 0.000 2.221 268 E HA 0.457 4.806 4.350 -0.001 0.000 0.268 268 E C -1.077 175.599 176.600 0.127 0.000 0.933 268 E CA -1.034 55.431 56.400 0.109 0.000 0.809 268 E CB 1.737 31.538 29.700 0.169 0.000 1.190 268 E HN 0.508 nan 8.360 nan 0.000 0.406 269 N N 2.256 121.029 118.700 0.121 0.000 2.422 269 N HA 0.175 4.915 4.740 -0.001 0.000 0.264 269 N C -0.383 175.290 175.510 0.272 0.000 1.063 269 N CA -0.223 52.920 53.050 0.155 0.000 0.959 269 N CB 1.179 39.727 38.487 0.102 0.000 1.087 269 N HN 0.334 nan 8.380 nan 0.000 0.483 270 R N 0.759 121.437 120.500 0.297 0.000 2.649 270 R HA 0.154 4.493 4.340 -0.001 0.000 0.270 270 R C 0.974 177.562 176.300 0.480 0.000 1.105 270 R CA -0.471 55.887 56.100 0.430 0.000 1.193 270 R CB 0.566 31.027 30.300 0.268 0.000 1.120 270 R HN 0.465 nan 8.270 nan 0.000 0.561 271 F N 0.899 121.053 119.950 0.339 0.000 2.219 271 F HA 0.215 4.741 4.527 -0.001 0.000 0.294 271 F C 0.647 176.534 175.800 0.145 0.000 1.086 271 F CA 0.754 58.897 58.000 0.237 0.000 1.330 271 F CB 0.395 39.521 39.000 0.209 0.000 1.047 271 F HN 0.214 nan 8.300 nan 0.000 0.495 272 I N 0.932 121.566 120.570 0.106 0.000 2.354 272 I HA 0.500 4.669 4.170 -0.001 0.000 0.286 272 I C 0.289 176.436 176.117 0.051 0.000 1.007 272 I CA 0.002 61.295 61.300 -0.012 0.000 1.167 272 I CB 0.583 38.570 38.000 -0.023 0.000 1.320 272 I HN 0.333 nan 8.210 nan 0.000 0.458 273 G N 5.138 113.960 108.800 0.038 0.000 2.498 273 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.651 273 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.651 273 G C -0.168 174.778 174.900 0.077 0.000 1.284 273 G CA -0.430 44.703 45.100 0.054 0.000 0.950 273 G HN 0.464 nan 8.290 nan 0.000 0.511 274 I N -0.120 120.494 120.570 0.073 0.000 3.904 274 I HA 0.396 4.565 4.170 -0.001 0.000 0.235 274 I C 1.012 177.185 176.117 0.093 0.000 1.062 274 I CA 0.396 61.741 61.300 0.076 0.000 1.574 274 I CB 0.190 38.221 38.000 0.052 0.000 1.503 274 I HN 0.344 nan 8.210 nan 0.000 0.463 275 K N 0.321 120.767 120.400 0.077 0.000 2.469 275 K HA 0.619 4.938 4.320 -0.001 0.000 0.254 275 K C -1.233 175.410 176.600 0.072 0.000 0.939 275 K CA -0.419 55.915 56.287 0.078 0.000 0.812 275 K CB 2.755 35.289 32.500 0.057 0.000 1.301 275 K HN 0.082 nan 8.250 nan 0.000 0.433 276 S N 1.241 116.990 115.700 0.080 0.000 2.546 276 S HA 0.353 4.822 4.470 -0.001 0.000 0.272 276 S C -1.607 173.027 174.600 0.056 0.000 1.140 276 S CA -0.844 57.394 58.200 0.063 0.000 0.920 276 S CB 1.299 64.546 63.200 0.078 0.000 1.083 276 S HN 0.533 nan 8.310 nan 0.000 0.476 277 R N 2.562 123.079 120.500 0.028 0.000 2.254 277 R HA 0.621 4.960 4.340 -0.001 0.000 0.318 277 R C -0.040 176.236 176.300 -0.040 0.000 1.031 277 R CA -0.064 56.044 56.100 0.013 0.000 0.905 277 R CB 0.719 31.026 30.300 0.011 0.000 1.050 277 R HN 0.823 nan 8.270 nan 0.000 0.456 278 G N 1.668 110.426 108.800 -0.070 0.000 2.563 278 G HA2 0.520 4.479 3.960 -0.001 0.000 0.302 278 G HA3 0.520 4.479 3.960 -0.001 0.000 0.302 278 G C -1.543 173.123 174.900 -0.390 0.000 1.301 278 G CA -0.393 44.514 45.100 -0.321 0.000 0.965 278 G HN 0.379 nan 8.290 nan 0.000 0.480 279 V N 1.352 120.925 119.914 -0.568 0.000 2.487 279 V HA 0.531 4.651 4.120 -0.001 0.000 0.298 279 V C -1.251 174.577 176.094 -0.444 0.000 1.028 279 V CA -0.690 61.397 62.300 -0.355 0.000 0.860 279 V CB 0.939 32.561 31.823 -0.336 0.000 0.991 279 V HN 0.660 nan 8.190 nan 0.000 0.427 280 Y N 1.953 122.332 120.300 0.131 0.000 2.462 280 Y HA 0.603 5.153 4.550 -0.001 0.000 0.346 280 Y C 0.227 176.252 175.900 0.208 0.000 0.976 280 Y CA -0.929 57.257 58.100 0.143 0.000 1.044 280 Y CB 2.102 40.705 38.460 0.238 0.000 1.230 280 Y HN 0.572 nan 8.280 nan 0.000 0.455 281 E N 1.672 122.083 120.200 0.352 0.000 2.186 281 E HA 0.380 4.730 4.350 -0.001 0.000 0.255 281 E C -1.037 175.671 176.600 0.179 0.000 0.881 281 E CA -0.585 55.979 56.400 0.274 0.000 0.752 281 E CB 1.391 31.302 29.700 0.351 0.000 1.176 281 E HN 0.532 nan 8.360 nan 0.000 0.421 282 T N 3.637 118.215 114.554 0.041 0.000 3.514 282 T HA 0.158 4.507 4.350 -0.001 0.000 0.259 282 T C -1.926 172.635 174.700 -0.232 0.000 1.466 282 T CA -1.231 60.843 62.100 -0.044 0.000 1.562 282 T CB 0.472 69.343 68.868 0.005 0.000 0.924 282 T HN 0.265 nan 8.240 nan 0.000 0.678 283 P HA -0.076 nan 4.420 nan 0.000 0.214 283 P C 1.826 178.910 177.300 -0.359 0.000 1.162 283 P CA 1.126 63.951 63.100 -0.459 0.000 0.879 283 P CB -0.013 31.251 31.700 -0.727 0.000 0.786 284 G N 0.069 108.606 108.800 -0.438 0.000 2.395 284 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.214 284 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.214 284 G C 1.825 176.579 174.900 -0.244 0.000 1.177 284 G CA 0.952 45.766 45.100 -0.476 0.000 0.794 284 G HN 0.356 nan 8.290 nan 0.000 0.532 285 A N 0.285 123.043 122.820 -0.103 0.000 1.969 285 A HA 0.041 4.361 4.320 -0.001 0.000 0.218 285 A C 2.477 180.026 177.584 -0.059 0.000 1.169 285 A CA 2.282 54.352 52.037 0.055 0.000 0.635 285 A CB -0.845 18.015 19.000 -0.233 0.000 0.810 285 A HN 0.274 nan 8.150 nan 0.000 0.445 286 T N 0.619 115.093 114.554 -0.134 0.000 2.684 286 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 286 T C 1.773 176.515 174.700 0.071 0.000 1.036 286 T CA 1.740 63.800 62.100 -0.067 0.000 1.148 286 T CB -0.455 68.361 68.868 -0.087 0.000 0.863 286 T HN 0.466 nan 8.240 nan 0.000 0.436 287 I N 0.413 121.007 120.570 0.039 0.000 2.179 287 I HA -0.151 4.019 4.170 -0.001 0.000 0.242 287 I C 2.339 178.582 176.117 0.210 0.000 1.088 287 I CA 0.924 62.274 61.300 0.083 0.000 1.357 287 I CB -0.393 37.611 38.000 0.007 0.000 1.051 287 I HN 0.166 nan 8.210 nan 0.000 0.409 288 L N 0.207 121.609 121.223 0.298 0.000 2.046 288 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 288 L C 2.239 179.435 176.870 0.544 0.000 1.077 288 L CA 1.858 56.965 54.840 0.445 0.000 0.747 288 L CB -0.707 41.688 42.059 0.559 0.000 0.896 288 L HN 0.291 nan 8.230 nan 0.000 0.432 289 W N -0.554 120.849 121.300 0.171 0.000 2.358 289 W HA -0.219 4.440 4.660 -0.001 0.000 0.303 289 W C 2.439 179.040 176.519 0.136 0.000 1.208 289 W CA 1.038 58.477 57.345 0.156 0.000 1.274 289 W CB -0.088 29.442 29.460 0.118 0.000 1.138 289 W HN 0.185 nan 8.180 nan 0.000 0.515 290 I N 0.106 120.881 120.570 0.342 0.000 2.252 290 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 290 I C 2.614 178.816 176.117 0.142 0.000 1.102 290 I CA 1.358 62.774 61.300 0.193 0.000 1.385 290 I CB -0.803 37.282 38.000 0.142 0.000 1.064 290 I HN -0.165 nan 8.210 nan 0.000 0.414 291 A N -0.085 122.857 122.820 0.203 0.000 1.902 291 A HA -0.285 4.034 4.320 -0.001 0.000 0.217 291 A C 2.336 179.961 177.584 0.068 0.000 1.181 291 A CA 1.730 53.890 52.037 0.205 0.000 0.623 291 A CB -1.093 18.118 19.000 0.351 0.000 0.818 291 A HN 0.532 nan 8.150 nan 0.000 0.443 292 H N -0.467 118.559 119.070 -0.074 0.000 2.293 292 H HA -0.173 4.383 4.556 -0.001 0.000 0.300 292 H C 2.376 177.474 175.328 -0.383 0.000 1.082 292 H CA 2.066 57.806 56.048 -0.514 0.000 1.308 292 H CB -0.013 29.526 29.762 -0.370 0.000 1.375 292 H HN 0.369 nan 8.280 nan 0.000 0.495 293 R N 1.175 121.514 120.500 -0.268 0.000 2.091 293 R HA -0.148 4.191 4.340 -0.001 0.000 0.238 293 R C 2.016 178.171 176.300 -0.243 0.000 1.136 293 R CA 2.155 58.092 56.100 -0.271 0.000 0.959 293 R CB -0.952 29.291 30.300 -0.096 0.000 0.856 293 R HN 0.450 nan 8.270 nan 0.000 0.437 294 D N -0.863 119.438 120.400 -0.166 0.000 2.097 294 D HA -0.163 4.476 4.640 -0.001 0.000 0.195 294 D C 1.741 177.929 176.300 -0.187 0.000 0.989 294 D CA 1.237 55.157 54.000 -0.133 0.000 0.827 294 D CB -0.137 40.624 40.800 -0.065 0.000 0.966 294 D HN 0.234 nan 8.370 nan 0.000 0.456 295 L N 0.937 121.999 121.223 -0.269 0.000 2.083 295 L HA -0.069 4.270 4.340 -0.001 0.000 0.209 295 L C 1.823 178.509 176.870 -0.307 0.000 1.083 295 L CA 1.697 56.366 54.840 -0.286 0.000 0.752 295 L CB -0.524 41.293 42.059 -0.404 0.000 0.899 295 L HN 0.092 nan 8.230 nan 0.000 0.433 296 E N -0.761 119.193 120.200 -0.410 0.000 2.153 296 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 296 E C 2.085 178.548 176.600 -0.229 0.000 0.988 296 E CA 0.850 57.034 56.400 -0.361 0.000 0.811 296 E CB -0.453 28.973 29.700 -0.456 0.000 0.746 296 E HN 0.689 nan 8.360 nan 0.000 0.466 297 G N 1.281 109.966 108.800 -0.192 0.000 2.442 297 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.219 297 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.219 297 G C 1.547 176.395 174.900 -0.087 0.000 1.141 297 G CA 0.362 45.387 45.100 -0.125 0.000 0.763 297 G HN 0.243 nan 8.290 nan 0.000 0.554 298 I N 0.906 121.419 120.570 -0.095 0.000 3.603 298 I HA 0.033 4.202 4.170 -0.001 0.000 0.297 298 I C 2.462 178.560 176.117 -0.032 0.000 1.269 298 I CA 1.452 62.729 61.300 -0.038 0.000 1.361 298 I CB 0.332 38.286 38.000 -0.076 0.000 1.063 298 I HN 0.333 nan 8.210 nan 0.000 0.448 299 T N -2.368 112.133 114.554 -0.088 0.000 3.026 299 T HA 0.200 4.550 4.350 -0.001 0.000 0.245 299 T C 0.837 175.477 174.700 -0.100 0.000 1.004 299 T CA -0.162 61.888 62.100 -0.083 0.000 1.069 299 T CB 0.124 68.925 68.868 -0.112 0.000 1.005 299 T HN 0.057 nan 8.240 nan 0.000 0.472 300 M N 2.797 122.319 119.600 -0.131 0.000 2.249 300 M HA 0.364 4.844 4.480 -0.001 0.000 0.351 300 M C -0.645 175.591 176.300 -0.106 0.000 1.180 300 M CA -0.550 54.665 55.300 -0.140 0.000 1.127 300 M CB 1.197 33.686 32.600 -0.184 0.000 1.546 300 M HN 0.170 nan 8.290 nan 0.000 0.461 301 D N 2.757 123.098 120.400 -0.099 0.000 2.443 301 D HA -0.024 4.615 4.640 -0.001 0.000 0.239 301 D C 0.994 177.249 176.300 -0.075 0.000 1.136 301 D CA 0.424 54.376 54.000 -0.080 0.000 0.879 301 D CB 0.952 41.706 40.800 -0.076 0.000 1.195 301 D HN 0.652 nan 8.370 nan 0.000 0.443 302 K N 2.120 122.485 120.400 -0.060 0.000 2.032 302 K HA -0.207 4.112 4.320 -0.001 0.000 0.209 302 K C 1.239 177.826 176.600 -0.023 0.000 1.048 302 K CA 1.263 57.523 56.287 -0.045 0.000 0.927 302 K CB 0.126 32.599 32.500 -0.044 0.000 0.712 302 K HN 0.486 nan 8.250 nan 0.000 0.441 303 E N 0.337 120.519 120.200 -0.031 0.000 2.152 303 E HA -0.102 4.248 4.350 -0.001 0.000 0.192 303 E C 2.143 178.740 176.600 -0.005 0.000 0.983 303 E CA 0.755 57.147 56.400 -0.013 0.000 0.818 303 E CB -0.120 29.560 29.700 -0.033 0.000 0.758 303 E HN 0.164 nan 8.360 nan 0.000 0.467 304 V N 1.826 121.710 119.914 -0.050 0.000 2.295 304 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 304 V C 2.532 178.554 176.094 -0.120 0.000 1.049 304 V CA 1.888 64.135 62.300 -0.089 0.000 1.024 304 V CB -0.509 31.244 31.823 -0.116 0.000 0.648 304 V HN 0.259 nan 8.190 nan 0.000 0.447 305 M N -0.419 119.115 119.600 -0.111 0.000 2.117 305 M HA -0.250 4.229 4.480 -0.001 0.000 0.262 305 M C 2.254 178.488 176.300 -0.110 0.000 1.065 305 M CA 2.398 57.613 55.300 -0.143 0.000 1.114 305 M CB -0.404 32.123 32.600 -0.121 0.000 1.361 305 M HN 0.556 nan 8.290 nan 0.000 0.408 306 H N 0.260 119.263 119.070 -0.111 0.000 2.321 306 H HA -0.107 4.449 4.556 -0.001 0.000 0.300 306 H C 1.781 177.062 175.328 -0.078 0.000 1.087 306 H CA 2.332 58.331 56.048 -0.082 0.000 1.319 306 H CB -0.179 29.547 29.762 -0.059 0.000 1.379 306 H HN 0.401 nan 8.280 nan 0.000 0.501 307 L N -0.120 121.116 121.223 0.021 0.000 2.056 307 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 307 L C 2.853 179.654 176.870 -0.115 0.000 1.078 307 L CA 1.162 55.992 54.840 -0.017 0.000 0.749 307 L CB -0.414 41.653 42.059 0.014 0.000 0.901 307 L HN 0.270 nan 8.230 nan 0.000 0.433 308 R N 0.648 121.012 120.500 -0.226 0.000 2.091 308 R HA -0.188 4.151 4.340 -0.001 0.000 0.238 308 R C 1.664 177.771 176.300 -0.322 0.000 1.136 308 R CA 1.977 57.811 56.100 -0.443 0.000 0.959 308 R CB -0.600 29.292 30.300 -0.679 0.000 0.856 308 R HN 0.345 nan 8.270 nan 0.000 0.437 309 D N 0.318 120.559 120.400 -0.264 0.000 2.178 309 D HA -0.173 4.467 4.640 -0.001 0.000 0.201 309 D C 1.838 178.049 176.300 -0.148 0.000 0.980 309 D CA 1.016 54.897 54.000 -0.198 0.000 0.842 309 D CB -0.273 40.402 40.800 -0.209 0.000 0.948 309 D HN 0.275 nan 8.370 nan 0.000 0.472 310 M N -0.116 119.366 119.600 -0.198 0.000 2.149 310 M HA -0.132 4.348 4.480 -0.001 0.000 0.261 310 M C 1.452 177.758 176.300 0.009 0.000 1.064 310 M CA 1.298 56.529 55.300 -0.116 0.000 1.102 310 M CB 0.107 32.628 32.600 -0.132 0.000 1.369 310 M HN -0.010 nan 8.290 nan 0.000 0.408 311 L N -0.634 120.636 121.223 0.079 0.000 2.567 311 L HA 0.116 4.456 4.340 -0.001 0.000 0.225 311 L C 2.505 179.562 176.870 0.312 0.000 1.119 311 L CA 0.176 55.142 54.840 0.210 0.000 0.871 311 L CB -0.561 41.697 42.059 0.332 0.000 1.036 311 L HN 0.300 nan 8.230 nan 0.000 0.459 312 A N 1.195 124.167 122.820 0.253 0.000 1.933 312 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 312 A C -0.170 177.583 177.584 0.282 0.000 1.175 312 A CA 1.407 53.630 52.037 0.309 0.000 0.628 312 A CB -1.496 17.590 19.000 0.144 0.000 0.814 312 A HN 0.250 nan 8.150 nan 0.000 0.444 313 P HA -0.170 nan 4.420 nan 0.000 0.215 313 P C 1.504 178.900 177.300 0.160 0.000 1.153 313 P CA 1.652 64.834 63.100 0.137 0.000 0.853 313 P CB 0.025 31.763 31.700 0.063 0.000 0.788 314 K N -0.595 119.894 120.400 0.148 0.000 2.032 314 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 314 K C 1.902 178.584 176.600 0.137 0.000 1.048 314 K CA 1.455 57.813 56.287 0.118 0.000 0.927 314 K CB -1.473 31.079 32.500 0.087 0.000 0.712 314 K HN -0.029 nan 8.250 nan 0.000 0.441 315 F N 0.686 120.633 119.950 -0.006 0.000 2.095 315 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 315 F C 1.919 177.731 175.800 0.021 0.000 1.104 315 F CA 1.912 59.862 58.000 -0.084 0.000 1.232 315 F CB -0.769 38.172 39.000 -0.099 0.000 0.987 315 F HN 0.107 nan 8.300 nan 0.000 0.475 316 A N -0.240 122.689 122.820 0.182 0.000 1.933 316 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 316 A C 2.272 179.959 177.584 0.171 0.000 1.175 316 A CA 1.693 53.824 52.037 0.156 0.000 0.628 316 A CB -1.034 18.145 19.000 0.298 0.000 0.814 316 A HN 0.591 nan 8.150 nan 0.000 0.444 317 E N 0.112 120.439 120.200 0.212 0.000 2.051 317 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 317 E C 1.948 178.592 176.600 0.074 0.000 0.991 317 E CA 1.306 57.831 56.400 0.209 0.000 0.799 317 E CB -0.251 29.556 29.700 0.178 0.000 0.748 317 E HN 0.637 nan 8.360 nan 0.000 0.449 318 L N 0.636 121.863 121.223 0.007 0.000 2.042 318 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 318 L C 2.658 179.521 176.870 -0.011 0.000 1.076 318 L CA 1.087 55.928 54.840 0.003 0.000 0.749 318 L CB -0.443 41.562 42.059 -0.090 0.000 0.893 318 L HN 0.241 nan 8.230 nan 0.000 0.432 319 I N -1.400 119.107 120.570 -0.105 0.000 2.142 319 I HA -0.360 3.809 4.170 -0.001 0.000 0.240 319 I C 2.587 178.683 176.117 -0.035 0.000 1.078 319 I CA 1.617 62.902 61.300 -0.026 0.000 1.343 319 I CB -0.470 37.496 38.000 -0.057 0.000 1.046 319 I HN 0.148 nan 8.210 nan 0.000 0.405 320 Y N 2.197 122.373 120.300 -0.206 0.000 2.165 320 Y HA -0.279 4.270 4.550 -0.001 0.000 0.286 320 Y C 2.266 177.988 175.900 -0.297 0.000 1.155 320 Y CA 1.825 59.728 58.100 -0.328 0.000 1.164 320 Y CB -0.243 37.781 38.460 -0.728 0.000 0.978 320 Y HN 0.205 nan 8.280 nan 0.000 0.513 321 N N -0.420 118.167 118.700 -0.188 0.000 2.494 321 N HA 0.068 4.808 4.740 -0.001 0.000 0.182 321 N C 1.280 176.499 175.510 -0.485 0.000 1.076 321 N CA 1.236 53.978 53.050 -0.513 0.000 0.908 321 N CB 0.063 38.085 38.487 -0.775 0.000 0.967 321 N HN 0.506 nan 8.380 nan 0.000 0.449 322 G N -0.418 108.183 108.800 -0.331 0.000 2.138 322 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.193 322 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.193 322 G C -0.002 174.684 174.900 -0.357 0.000 0.998 322 G CA -0.441 44.453 45.100 -0.345 0.000 0.668 322 G HN 0.273 nan 8.290 nan 0.000 0.516 323 F N 0.276 120.194 119.950 -0.053 0.000 2.798 323 F HA 0.366 4.893 4.527 -0.001 0.000 0.291 323 F C 1.805 177.584 175.800 -0.035 0.000 1.174 323 F CA -0.855 57.132 58.000 -0.022 0.000 1.392 323 F CB -0.113 38.847 39.000 -0.066 0.000 0.966 323 F HN 0.400 nan 8.300 nan 0.000 0.509 324 W N 0.142 121.358 121.300 -0.140 0.000 2.321 324 W HA -0.233 4.426 4.660 -0.001 0.000 0.306 324 W C 0.147 176.441 176.519 -0.377 0.000 1.217 324 W CA 1.762 58.901 57.345 -0.344 0.000 1.257 324 W CB -0.253 28.873 29.460 -0.556 0.000 1.145 324 W HN 0.046 nan 8.180 nan 0.000 0.509 325 F N 1.545 121.654 119.950 0.266 0.000 2.899 325 F HA 0.149 4.675 4.527 -0.001 0.000 0.308 325 F C 0.550 176.429 175.800 0.131 0.000 1.221 325 F CA -0.186 57.924 58.000 0.183 0.000 1.265 325 F CB -0.494 38.629 39.000 0.205 0.000 1.253 325 F HN -0.319 nan 8.300 nan 0.000 0.534 326 S N -1.412 114.410 115.700 0.202 0.000 2.600 326 S HA 0.566 5.036 4.470 -0.001 0.000 0.300 326 S C -2.170 172.482 174.600 0.086 0.000 1.087 326 S CA -1.657 56.651 58.200 0.180 0.000 0.965 326 S CB 2.426 65.755 63.200 0.216 0.000 1.089 326 S HN -0.091 nan 8.310 nan 0.000 0.496 327 P HA -0.152 nan 4.420 nan 0.000 0.216 327 P C 1.537 178.850 177.300 0.022 0.000 1.150 327 P CA 1.317 64.442 63.100 0.042 0.000 0.837 327 P CB -0.014 31.699 31.700 0.023 0.000 0.786 328 E N -0.332 119.847 120.200 -0.034 0.000 2.106 328 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 328 E C 1.912 178.513 176.600 0.001 0.000 0.984 328 E CA 1.147 57.509 56.400 -0.064 0.000 0.806 328 E CB -1.183 28.419 29.700 -0.164 0.000 0.750 328 E HN 0.162 nan 8.360 nan 0.000 0.458 329 M N 1.725 121.296 119.600 -0.048 0.000 2.117 329 M HA -0.102 4.377 4.480 -0.001 0.000 0.262 329 M C 1.821 178.066 176.300 -0.091 0.000 1.065 329 M CA 1.710 56.939 55.300 -0.119 0.000 1.114 329 M CB -0.133 32.320 32.600 -0.246 0.000 1.361 329 M HN 0.052 nan 8.290 nan 0.000 0.408 330 E N -1.028 119.152 120.200 -0.034 0.000 2.077 330 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 330 E C 1.868 178.485 176.600 0.029 0.000 0.989 330 E CA 1.539 57.932 56.400 -0.013 0.000 0.800 330 E CB -0.508 29.210 29.700 0.030 0.000 0.746 330 E HN 0.593 nan 8.360 nan 0.000 0.452 331 F N 1.535 121.436 119.950 -0.082 0.000 2.069 331 F HA -0.231 4.295 4.527 -0.001 0.000 0.298 331 F C 1.941 177.680 175.800 -0.102 0.000 1.113 331 F CA 1.479 59.435 58.000 -0.073 0.000 1.214 331 F CB -0.109 38.853 39.000 -0.065 0.000 0.978 331 F HN -0.083 nan 8.300 nan 0.000 0.474 332 L N -0.302 120.939 121.223 0.031 0.000 2.056 332 L HA -0.214 4.125 4.340 -0.001 0.000 0.207 332 L C 2.490 179.135 176.870 -0.375 0.000 1.078 332 L CA 1.050 55.732 54.840 -0.263 0.000 0.749 332 L CB -0.758 41.077 42.059 -0.374 0.000 0.901 332 L HN 0.244 nan 8.230 nan 0.000 0.433 333 L N -0.393 120.690 121.223 -0.234 0.000 2.131 333 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 333 L C 2.879 179.684 176.870 -0.108 0.000 1.092 333 L CA 0.924 55.664 54.840 -0.167 0.000 0.759 333 L CB -0.633 41.351 42.059 -0.125 0.000 0.903 333 L HN 0.243 nan 8.230 nan 0.000 0.435 334 A N 0.174 122.918 122.820 -0.128 0.000 1.883 334 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 334 A C 2.511 180.028 177.584 -0.112 0.000 1.186 334 A CA 2.045 54.011 52.037 -0.119 0.000 0.624 334 A CB -0.745 18.165 19.000 -0.150 0.000 0.822 334 A HN 0.416 nan 8.150 nan 0.000 0.444 335 A N -1.569 121.169 122.820 -0.137 0.000 1.897 335 A HA 0.101 4.421 4.320 -0.001 0.000 0.215 335 A C 1.924 179.536 177.584 0.046 0.000 1.181 335 A CA 1.447 53.444 52.037 -0.065 0.000 0.620 335 A CB -0.652 18.307 19.000 -0.069 0.000 0.821 335 A HN 0.418 nan 8.150 nan 0.000 0.443 336 F N 0.182 119.983 119.950 -0.248 0.000 2.186 336 F HA -0.033 4.493 4.527 -0.001 0.000 0.299 336 F C 2.537 178.203 175.800 -0.223 0.000 1.090 336 F CA 0.925 58.751 58.000 -0.290 0.000 1.307 336 F CB -0.426 38.297 39.000 -0.462 0.000 1.019 336 F HN 0.139 nan 8.300 nan 0.000 0.489 337 R N 0.063 120.566 120.500 0.005 0.000 2.075 337 R HA -0.171 4.168 4.340 -0.001 0.000 0.232 337 R C 2.194 178.454 176.300 -0.066 0.000 1.126 337 R CA 1.328 57.404 56.100 -0.040 0.000 0.963 337 R CB -0.405 29.873 30.300 -0.037 0.000 0.858 337 R HN 0.093 nan 8.270 nan 0.000 0.435 338 K N 1.088 121.446 120.400 -0.071 0.000 2.063 338 K HA -0.099 4.221 4.320 -0.001 0.000 0.208 338 K C 1.813 178.345 176.600 -0.113 0.000 1.048 338 K CA 1.693 57.927 56.287 -0.088 0.000 0.928 338 K CB -0.329 32.119 32.500 -0.086 0.000 0.713 338 K HN 0.144 nan 8.250 nan 0.000 0.442 339 A N 0.275 123.012 122.820 -0.139 0.000 2.019 339 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 339 A C 1.778 179.255 177.584 -0.178 0.000 1.164 339 A CA 1.351 53.278 52.037 -0.183 0.000 0.644 339 A CB -0.374 18.465 19.000 -0.269 0.000 0.805 339 A HN 0.382 nan 8.150 nan 0.000 0.449 340 Q N 0.385 120.097 119.800 -0.146 0.000 2.425 340 Q HA 0.047 4.386 4.340 -0.001 0.000 0.204 340 Q C -0.218 175.707 176.000 -0.123 0.000 0.933 340 Q CA 0.144 55.873 55.803 -0.123 0.000 0.939 340 Q CB -0.035 28.657 28.738 -0.077 0.000 1.044 340 Q HN 0.744 nan 8.270 nan 0.000 0.513 341 E N 2.247 122.368 120.200 -0.132 0.000 2.480 341 E HA -0.075 4.274 4.350 -0.001 0.000 0.258 341 E C 0.098 176.563 176.600 -0.225 0.000 0.984 341 E CA -0.061 56.245 56.400 -0.157 0.000 0.930 341 E CB 0.184 29.798 29.700 -0.143 0.000 0.936 341 E HN 0.133 nan 8.360 nan 0.000 0.466 342 N N 0.819 119.338 118.700 -0.301 0.000 2.800 342 N HA -0.175 4.564 4.740 -0.001 0.000 0.250 342 N C -0.659 174.700 175.510 -0.251 0.000 1.078 342 N CA 0.638 53.407 53.050 -0.468 0.000 0.804 342 N CB -1.318 36.743 38.487 -0.710 0.000 1.135 342 N HN 0.201 nan 8.380 nan 0.000 0.565 343 V N 1.385 121.198 119.914 -0.169 0.000 2.157 343 V HA 0.144 4.263 4.120 -0.001 0.000 0.241 343 V C 0.633 176.697 176.094 -0.050 0.000 1.349 343 V CA 0.602 62.816 62.300 -0.145 0.000 1.319 343 V CB 0.056 31.764 31.823 -0.191 0.000 1.421 343 V HN 0.143 nan 8.190 nan 0.000 0.501 344 T N 2.581 117.143 114.554 0.012 0.000 2.928 344 T HA 0.794 5.143 4.350 -0.001 0.000 0.296 344 T C 0.309 175.094 174.700 0.142 0.000 1.000 344 T CA 0.130 62.311 62.100 0.135 0.000 0.989 344 T CB 1.898 70.881 68.868 0.192 0.000 1.005 344 T HN 0.879 nan 8.240 nan 0.000 0.442 345 G N 2.318 111.218 108.800 0.166 0.000 2.356 345 G HA2 0.431 4.390 3.960 -0.001 0.000 0.266 345 G HA3 0.431 4.390 3.960 -0.001 0.000 0.266 345 G C -2.125 172.847 174.900 0.121 0.000 1.312 345 G CA -0.778 44.388 45.100 0.111 0.000 0.922 345 G HN 0.829 nan 8.290 nan 0.000 0.480 346 K N -1.248 119.175 120.400 0.038 0.000 2.498 346 K HA 0.781 5.100 4.320 -0.001 0.000 0.254 346 K C -1.547 175.052 176.600 -0.002 0.000 0.933 346 K CA -0.944 55.279 56.287 -0.106 0.000 0.806 346 K CB 2.714 34.907 32.500 -0.511 0.000 1.301 346 K HN 0.642 nan 8.250 nan 0.000 0.432 347 V N 1.587 121.529 119.914 0.047 0.000 2.604 347 V HA 0.387 4.506 4.120 -0.001 0.000 0.305 347 V C -0.595 175.528 176.094 0.049 0.000 1.043 347 V CA -0.706 61.632 62.300 0.063 0.000 0.888 347 V CB 2.052 33.952 31.823 0.129 0.000 0.995 347 V HN 0.914 nan 8.190 nan 0.000 0.429 348 T N 4.304 118.877 114.554 0.032 0.000 2.749 348 T HA 0.560 4.910 4.350 -0.001 0.000 0.287 348 T C -0.280 174.444 174.700 0.040 0.000 0.970 348 T CA -0.353 61.768 62.100 0.036 0.000 0.980 348 T CB 1.217 70.097 68.868 0.021 0.000 0.924 348 T HN 0.705 nan 8.240 nan 0.000 0.456 349 V N 1.225 121.170 119.914 0.051 0.000 2.555 349 V HA 0.817 4.937 4.120 -0.001 0.000 0.302 349 V C 0.125 176.244 176.094 0.041 0.000 1.038 349 V CA -0.941 61.388 62.300 0.048 0.000 0.887 349 V CB 1.801 33.661 31.823 0.062 0.000 0.991 349 V HN 0.757 nan 8.190 nan 0.000 0.434 350 S N 4.865 120.586 115.700 0.035 0.000 2.475 350 S HA 0.730 5.200 4.470 -0.001 0.000 0.281 350 S C -0.560 174.073 174.600 0.055 0.000 1.198 350 S CA -0.568 57.655 58.200 0.038 0.000 1.063 350 S CB 0.134 63.347 63.200 0.021 0.000 0.972 350 S HN 0.690 nan 8.310 nan 0.000 0.486 351 I N 5.261 125.871 120.570 0.067 0.000 2.418 351 I HA 0.458 4.628 4.170 -0.001 0.000 0.287 351 I C -1.355 174.846 176.117 0.140 0.000 1.008 351 I CA -0.776 60.564 61.300 0.066 0.000 1.104 351 I CB 1.703 39.712 38.000 0.015 0.000 1.264 351 I HN 0.759 nan 8.210 nan 0.000 0.438 352 Y N 6.095 126.376 120.300 -0.032 0.000 2.299 352 Y HA 0.216 4.766 4.550 -0.001 0.000 0.318 352 Y C -0.493 175.385 175.900 -0.037 0.000 1.205 352 Y CA -1.399 56.683 58.100 -0.031 0.000 1.106 352 Y CB 0.986 39.433 38.460 -0.022 0.000 1.246 352 Y HN 0.544 nan 8.280 nan 0.000 0.415 353 K N 5.122 125.176 120.400 -0.578 0.000 3.777 353 K HA -0.229 4.090 4.320 -0.001 0.000 0.276 353 K C 1.027 177.471 176.600 -0.261 0.000 0.877 353 K CA 1.410 57.388 56.287 -0.514 0.000 0.724 353 K CB -1.434 30.588 32.500 -0.797 0.000 1.589 353 K HN 1.482 nan 8.250 nan 0.000 0.444 354 G N -0.341 108.355 108.800 -0.172 0.000 2.253 354 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.251 354 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.251 354 G C -0.061 174.805 174.900 -0.056 0.000 0.998 354 G CA 0.182 45.214 45.100 -0.114 0.000 0.621 354 G HN 0.489 nan 8.290 nan 0.000 0.524 355 N N 0.315 119.004 118.700 -0.019 0.000 2.479 355 N HA 0.481 5.220 4.740 -0.001 0.000 0.285 355 N C -0.567 174.963 175.510 0.034 0.000 1.075 355 N CA 0.028 53.096 53.050 0.030 0.000 0.967 355 N CB 2.208 40.749 38.487 0.089 0.000 1.137 355 N HN 0.103 nan 8.380 nan 0.000 0.472 356 V N 3.104 123.036 119.914 0.030 0.000 2.325 356 V HA 0.283 4.402 4.120 -0.001 0.000 0.280 356 V C -0.304 175.815 176.094 0.041 0.000 1.016 356 V CA -0.609 61.712 62.300 0.034 0.000 0.818 356 V CB 1.038 32.880 31.823 0.032 0.000 1.019 356 V HN 0.599 nan 8.190 nan 0.000 0.434 357 M N 8.588 128.213 119.600 0.041 0.000 2.078 357 M HA 0.624 5.103 4.480 -0.001 0.000 0.320 357 M C -2.883 173.433 176.300 0.027 0.000 0.969 357 M CA -1.953 53.366 55.300 0.032 0.000 0.929 357 M CB 1.963 34.579 32.600 0.027 0.000 1.504 357 M HN 0.212 nan 8.290 nan 0.000 0.419 358 P HA 0.029 nan 4.420 nan 0.000 0.267 358 P C 0.317 177.618 177.300 0.002 0.000 1.205 358 P CA -0.133 62.977 63.100 0.017 0.000 0.765 358 P CB 0.434 32.139 31.700 0.008 0.000 0.828 359 V N 0.738 120.653 119.914 0.001 0.000 3.612 359 V HA 0.717 4.837 4.120 -0.001 0.000 0.268 359 V C 0.370 176.453 176.094 -0.018 0.000 1.365 359 V CA 0.487 62.781 62.300 -0.010 0.000 1.044 359 V CB -0.304 31.515 31.823 -0.007 0.000 0.820 359 V HN 0.539 nan 8.190 nan 0.000 0.444 360 A N 1.338 124.149 122.820 -0.015 0.000 2.605 360 A HA 0.897 5.217 4.320 -0.001 0.000 0.294 360 A C -0.974 176.601 177.584 -0.015 0.000 1.062 360 A CA -0.600 51.424 52.037 -0.022 0.000 0.682 360 A CB 1.752 20.744 19.000 -0.013 0.000 1.278 360 A HN 0.703 nan 8.150 nan 0.000 0.410 361 R N 0.265 120.752 120.500 -0.022 0.000 2.710 361 R HA 0.716 5.055 4.340 -0.001 0.000 0.270 361 R C -2.348 173.975 176.300 0.039 0.000 1.021 361 R CA -0.673 55.423 56.100 -0.006 0.000 0.889 361 R CB 0.846 31.118 30.300 -0.047 0.000 1.243 361 R HN 1.393 nan 8.270 nan 0.000 0.464 362 Y N -0.120 120.139 120.300 -0.068 0.000 2.479 362 Y HA 0.595 5.145 4.550 -0.001 0.000 0.338 362 Y C -1.682 174.209 175.900 -0.016 0.000 1.055 362 Y CA -0.363 57.709 58.100 -0.047 0.000 1.023 362 Y CB 2.415 40.849 38.460 -0.043 0.000 1.287 362 Y HN 0.921 nan 8.280 nan 0.000 0.447 363 S N 6.643 121.727 115.700 -1.026 0.000 2.548 363 S HA 0.491 4.960 4.470 -0.001 0.000 0.276 363 S C -2.474 171.598 174.600 -0.881 0.000 1.129 363 S CA -1.695 56.098 58.200 -0.678 0.000 0.931 363 S CB 1.851 64.906 63.200 -0.242 0.000 1.068 363 S HN 0.522 nan 8.310 nan 0.000 0.480 364 P HA 0.005 nan 4.420 nan 0.000 0.226 364 P C -0.203 176.795 177.300 -0.502 0.000 1.153 364 P CA 0.938 63.786 63.100 -0.420 0.000 0.777 364 P CB -0.167 31.302 31.700 -0.386 0.000 0.794 365 Y N 0.534 120.751 120.300 -0.139 0.000 2.813 365 Y HA 0.308 4.857 4.550 -0.001 0.000 0.378 365 Y C 0.984 176.825 175.900 -0.099 0.000 1.023 365 Y CA -0.403 57.641 58.100 -0.093 0.000 1.567 365 Y CB -0.098 38.315 38.460 -0.078 0.000 1.492 365 Y HN -0.034 nan 8.280 nan 0.000 0.533 366 S N -2.451 113.234 115.700 -0.025 0.000 2.618 366 S HA 0.611 5.080 4.470 -0.001 0.000 0.277 366 S C 0.888 175.467 174.600 -0.036 0.000 1.138 366 S CA -0.398 57.802 58.200 0.001 0.000 0.844 366 S CB 0.846 64.080 63.200 0.057 0.000 1.127 366 S HN 0.217 nan 8.310 nan 0.000 0.474 367 L N -0.224 120.933 121.223 -0.109 0.000 2.265 367 L HA 0.161 4.500 4.340 -0.001 0.000 0.215 367 L C 2.045 178.762 176.870 -0.254 0.000 1.117 367 L CA 1.533 56.233 54.840 -0.232 0.000 0.782 367 L CB -2.156 nan 42.059 nan 0.000 0.914 367 L HN 0.920 nan 8.230 nan 0.000 0.441 368 Y N -0.804 119.477 120.300 -0.032 0.000 2.529 368 Y HA 0.165 4.715 4.550 -0.001 0.000 0.290 368 Y C 1.438 177.358 175.900 0.032 0.000 1.177 368 Y CA -0.292 57.807 58.100 -0.002 0.000 1.305 368 Y CB -0.360 38.101 38.460 0.002 0.000 1.047 368 Y HN 0.541 nan 8.280 nan 0.000 0.522 369 N N 2.679 121.441 118.700 0.103 0.000 2.400 369 N HA 0.151 4.891 4.740 -0.001 0.000 0.267 369 N C -1.693 173.870 175.510 0.089 0.000 1.208 369 N CA -0.366 52.749 53.050 0.109 0.000 0.951 369 N CB 0.256 38.742 38.487 -0.003 0.000 1.227 369 N HN 0.311 nan 8.380 nan 0.000 0.488 380 G N 1.116 109.973 108.800 0.096 0.000 3.515 380 G HA2 0.640 4.600 3.960 -0.001 0.000 0.288 380 G HA3 0.640 4.600 3.960 -0.001 0.000 0.288 380 G C -0.455 174.550 174.900 0.175 0.000 1.012 380 G CA 0.174 45.311 45.100 0.061 0.000 1.689 380 G HN 1.211 nan 8.290 nan 0.000 0.572 381 F N -0.133 119.783 119.950 -0.056 0.000 2.711 381 F HA 0.808 5.334 4.527 -0.001 0.000 0.313 381 F C -1.231 174.543 175.800 -0.044 0.000 1.141 381 F CA -1.773 56.195 58.000 -0.054 0.000 0.941 381 F CB 1.496 40.449 39.000 -0.078 0.000 1.349 381 F HN 0.273 nan 8.300 nan 0.000 0.464 382 D N 0.187 120.569 120.400 -0.030 0.000 2.636 382 D HA 0.575 5.215 4.640 -0.001 0.000 0.275 382 D C 0.514 176.833 176.300 0.032 0.000 1.130 382 D CA -0.346 53.571 54.000 -0.138 0.000 1.031 382 D CB 1.048 41.802 40.800 -0.076 0.000 1.451 382 D HN 0.782 nan 8.370 nan 0.000 0.505 383 A N -0.507 122.308 122.820 -0.008 0.000 1.978 383 A HA -0.125 4.194 4.320 -0.001 0.000 0.220 383 A C 1.877 179.506 177.584 0.076 0.000 1.170 383 A CA 2.265 54.330 52.037 0.047 0.000 0.636 383 A CB -1.393 17.615 19.000 0.012 0.000 0.810 383 A HN 0.627 nan 8.150 nan 0.000 0.448 384 T N 0.321 114.910 114.554 0.059 0.000 2.746 384 T HA -0.129 4.220 4.350 -0.001 0.000 0.267 384 T C 1.448 176.204 174.700 0.093 0.000 1.039 384 T CA 1.468 63.605 62.100 0.063 0.000 1.142 384 T CB -0.374 68.519 68.868 0.042 0.000 0.866 384 T HN 0.509 nan 8.240 nan 0.000 0.444 385 D N 1.167 121.641 120.400 0.125 0.000 2.117 385 D HA -0.026 4.613 4.640 -0.001 0.000 0.198 385 D C 2.452 178.845 176.300 0.155 0.000 0.982 385 D CA 0.897 54.980 54.000 0.139 0.000 0.828 385 D CB -0.340 40.562 40.800 0.169 0.000 0.967 385 D HN 0.269 nan 8.370 nan 0.000 0.464 386 S N 0.644 116.455 115.700 0.186 0.000 2.370 386 S HA -0.184 4.285 4.470 -0.001 0.000 0.226 386 S C 1.815 176.528 174.600 0.189 0.000 1.033 386 S CA 1.030 59.337 58.200 0.180 0.000 1.011 386 S CB -0.059 63.255 63.200 0.190 0.000 0.852 386 S HN 0.282 nan 8.310 nan 0.000 0.457 387 K N 0.927 121.410 120.400 0.138 0.000 2.026 387 K HA -0.109 4.211 4.320 -0.001 0.000 0.208 387 K C 2.266 178.931 176.600 0.109 0.000 1.048 387 K CA 1.409 57.759 56.287 0.106 0.000 0.929 387 K CB -0.595 31.949 32.500 0.074 0.000 0.713 387 K HN 0.381 nan 8.250 nan 0.000 0.439 388 G N 0.569 109.438 108.800 0.116 0.000 2.421 388 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.216 388 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.216 388 G C 1.348 176.325 174.900 0.128 0.000 1.171 388 G CA 0.669 45.829 45.100 0.100 0.000 0.775 388 G HN 0.407 nan 8.290 nan 0.000 0.543 389 F N 1.363 121.327 119.950 0.024 0.000 2.095 389 F HA -0.036 4.491 4.527 -0.001 0.000 0.298 389 F C 2.469 178.336 175.800 0.111 0.000 1.104 389 F CA 1.338 59.365 58.000 0.046 0.000 1.232 389 F CB -0.147 38.873 39.000 0.033 0.000 0.987 389 F HN 0.102 nan 8.300 nan 0.000 0.475 390 I N 0.473 121.162 120.570 0.200 0.000 2.179 390 I HA -0.362 3.808 4.170 -0.001 0.000 0.242 390 I C 2.037 178.163 176.117 0.016 0.000 1.088 390 I CA 1.427 62.776 61.300 0.081 0.000 1.357 390 I CB -0.669 37.403 38.000 0.119 0.000 1.051 390 I HN 0.180 nan 8.210 nan 0.000 0.409 391 N N 0.718 119.432 118.700 0.022 0.000 2.166 391 N HA -0.123 4.617 4.740 -0.001 0.000 0.186 391 N C 1.814 177.300 175.510 -0.041 0.000 1.019 391 N CA 1.258 54.307 53.050 -0.001 0.000 0.856 391 N CB -0.185 38.307 38.487 0.009 0.000 0.993 391 N HN 0.264 nan 8.380 nan 0.000 0.426 392 I N 0.665 121.182 120.570 -0.090 0.000 2.252 392 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 392 I C 2.002 177.992 176.117 -0.212 0.000 1.102 392 I CA 1.163 62.367 61.300 -0.161 0.000 1.385 392 I CB -1.055 36.813 38.000 -0.220 0.000 1.064 392 I HN 0.260 nan 8.210 nan 0.000 0.414 393 H N 0.804 119.725 119.070 -0.248 0.000 2.423 393 H HA 0.004 4.560 4.556 -0.001 0.000 0.297 393 H C 2.211 177.451 175.328 -0.146 0.000 1.075 393 H CA 1.504 57.402 56.048 -0.249 0.000 1.342 393 H CB 0.151 29.689 29.762 -0.374 0.000 1.395 393 H HN 0.285 nan 8.280 nan 0.000 0.530 394 A N 0.909 123.735 122.820 0.010 0.000 2.015 394 A HA -0.064 4.255 4.320 -0.001 0.000 0.219 394 A C 2.673 180.254 177.584 -0.005 0.000 1.163 394 A CA 0.452 52.490 52.037 0.002 0.000 0.646 394 A CB -0.712 18.290 19.000 0.003 0.000 0.806 394 A HN 0.274 nan 8.150 nan 0.000 0.448 395 L N -0.788 120.422 121.223 -0.022 0.000 1.990 395 L HA -0.271 4.068 4.340 -0.001 0.000 0.213 395 L C 2.842 179.706 176.870 -0.009 0.000 1.072 395 L CA 2.141 56.969 54.840 -0.020 0.000 0.755 395 L CB -0.394 41.641 42.059 -0.039 0.000 0.889 395 L HN 0.521 nan 8.230 nan 0.000 0.432 396 R N 0.221 120.712 120.500 -0.016 0.000 2.105 396 R HA -0.190 4.149 4.340 -0.001 0.000 0.239 396 R C 2.236 178.551 176.300 0.024 0.000 1.135 396 R CA 1.435 57.533 56.100 -0.003 0.000 0.967 396 R CB -0.201 30.087 30.300 -0.020 0.000 0.861 396 R HN 0.360 nan 8.270 nan 0.000 0.442 397 L N 0.303 121.538 121.223 0.020 0.000 2.156 397 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 397 L C 2.349 179.261 176.870 0.070 0.000 1.095 397 L CA 1.230 56.095 54.840 0.043 0.000 0.770 397 L CB -0.320 41.750 42.059 0.019 0.000 0.914 397 L HN 0.160 nan 8.230 nan 0.000 0.439 398 K N -0.097 120.327 120.400 0.040 0.000 2.057 398 K HA -0.103 4.217 4.320 -0.001 0.000 0.206 398 K C 2.117 178.738 176.600 0.035 0.000 1.050 398 K CA 0.996 57.302 56.287 0.031 0.000 0.935 398 K CB -0.241 32.268 32.500 0.014 0.000 0.715 398 K HN 0.056 nan 8.250 nan 0.000 0.439 399 V N 1.001 120.940 119.914 0.041 0.000 2.295 399 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 399 V C 2.278 178.403 176.094 0.052 0.000 1.049 399 V CA 2.144 64.465 62.300 0.035 0.000 1.024 399 V CB -0.576 31.267 31.823 0.034 0.000 0.648 399 V HN 0.377 nan 8.190 nan 0.000 0.447 400 H N -0.071 118.993 119.070 -0.010 0.000 2.387 400 H HA -0.229 4.326 4.556 -0.001 0.000 0.299 400 H C 2.218 177.542 175.328 -0.007 0.000 1.099 400 H CA 2.413 58.456 56.048 -0.008 0.000 1.315 400 H CB 0.037 29.795 29.762 -0.008 0.000 1.380 400 H HN 0.420 nan 8.280 nan 0.000 0.513 401 Q N 0.341 120.128 119.800 -0.021 0.000 2.049 401 Q HA -0.005 4.335 4.340 -0.001 0.000 0.198 401 Q C 2.272 178.222 176.000 -0.082 0.000 0.971 401 Q CA 1.569 57.328 55.803 -0.073 0.000 0.833 401 Q CB -0.365 28.376 28.738 0.005 0.000 0.896 401 Q HN 0.624 nan 8.270 nan 0.000 0.434 402 L N -0.560 120.636 121.223 -0.046 0.000 2.265 402 L HA -0.127 4.212 4.340 -0.001 0.000 0.215 402 L C 1.880 178.719 176.870 -0.052 0.000 1.117 402 L CA 0.453 55.270 54.840 -0.038 0.000 0.782 402 L CB -0.361 41.686 42.059 -0.020 0.000 0.914 402 L HN 0.091 nan 8.230 nan 0.000 0.441 403 V N -0.618 119.250 119.914 -0.077 0.000 2.450 403 V HA 0.012 4.131 4.120 -0.001 0.000 0.222 403 V C 1.628 177.645 176.094 -0.129 0.000 1.102 403 V CA 1.531 63.778 62.300 -0.088 0.000 1.102 403 V CB -0.645 31.131 31.823 -0.078 0.000 0.715 403 V HN 0.354 nan 8.190 nan 0.000 0.491 404 K N 0.000 120.264 120.400 -0.226 0.000 2.780 404 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 404 K CA 0.000 56.151 56.287 -0.227 0.000 0.838 404 K CB 0.000 32.317 32.500 -0.304 0.000 1.064 404 K HN 0.000 nan 8.250 nan 0.000 0.543