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 1xkq_1_C DATA FIRST_RESID 2 DATA SEQUENCE PRFSNKTVII TGSSNGIGRT TAILFAQEGA NVTITGRSSE RLEETRQIIL DATA SEQUENCE KSGVSEKQVN SVVADVTTED GQDQIINSTL KQFGKIDVLV NNAGAAIPDA DATA SEQUENCE FGTTGTDQGI DIYHKTLKLN LQAVIEMTKK VKPHLVASKG EIVNVSSIVA DATA SEQUENCE GPQAQPDFLY YAIAKAALDQ YTRSTAIDLA KFGIRVNSVS PGMVETGFTN DATA SEQUENCE AMGMPDQASQ KFYNFMASHK ECIPIGAAGK PEHIANIILF LADRNLSFYI DATA SEQUENCE LGQSIVADGG TSLVMGTQAH D 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.262 177.300 -0.063 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 2 P CB 0.000 31.705 31.700 0.008 0.000 0.726 3 R N 0.176 120.596 120.500 -0.132 0.000 2.119 3 R HA 0.173 4.515 4.340 0.004 0.000 0.222 3 R C 0.317 176.277 176.300 -0.567 0.000 1.088 3 R CA 1.038 56.902 56.100 -0.394 0.000 0.984 3 R CB -0.078 29.862 30.300 -0.599 0.000 0.884 3 R HN 0.209 nan 8.270 nan 0.000 0.447 4 F N 0.882 120.874 119.950 0.069 0.000 2.791 4 F HA 0.192 4.721 4.527 0.003 0.000 0.308 4 F C 0.347 176.173 175.800 0.043 0.000 1.138 4 F CA -0.885 57.167 58.000 0.088 0.000 1.294 4 F CB 0.291 39.412 39.000 0.201 0.000 0.975 4 F HN -0.165 nan 8.300 nan 0.000 0.512 5 S N -0.097 115.671 115.700 0.113 0.000 2.549 5 S HA 0.067 4.539 4.470 0.004 0.000 0.286 5 S C 0.906 175.538 174.600 0.052 0.000 1.314 5 S CA -0.072 58.170 58.200 0.069 0.000 1.062 5 S CB 0.476 63.695 63.200 0.032 0.000 0.865 5 S HN 0.572 nan 8.310 nan 0.000 0.498 6 N N 0.355 119.072 118.700 0.028 0.000 2.800 6 N HA -0.163 4.579 4.740 0.004 0.000 0.250 6 N C -1.247 174.264 175.510 0.002 0.000 1.078 6 N CA 1.216 54.272 53.050 0.010 0.000 0.804 6 N CB -0.871 37.627 38.487 0.018 0.000 1.135 6 N HN 0.695 nan 8.380 nan 0.000 0.565 7 K N 0.451 120.855 120.400 0.008 0.000 2.221 7 K HA 0.436 4.758 4.320 0.004 0.000 0.258 7 K C -0.200 176.319 176.600 -0.135 0.000 0.944 7 K CA -0.319 55.964 56.287 -0.006 0.000 0.823 7 K CB 1.361 33.928 32.500 0.113 0.000 1.113 7 K HN 0.321 nan 8.250 nan 0.000 0.431 8 T N -1.133 113.312 114.554 -0.183 0.000 2.743 8 T HA 0.488 4.841 4.350 0.004 0.000 0.292 8 T C 0.077 174.599 174.700 -0.296 0.000 0.972 8 T CA -0.748 61.157 62.100 -0.325 0.000 0.967 8 T CB 0.596 69.304 68.868 -0.267 0.000 0.926 8 T HN 0.112 nan 8.240 nan 0.000 0.459 9 V N 4.988 124.667 119.914 -0.392 0.000 2.448 9 V HA 0.466 4.588 4.120 0.004 0.000 0.295 9 V C 0.050 175.960 176.094 -0.307 0.000 1.025 9 V CA -1.009 61.016 62.300 -0.459 0.000 0.859 9 V CB 1.484 32.766 31.823 -0.902 0.000 0.988 9 V HN 0.899 nan 8.190 nan 0.000 0.431 10 I N 5.674 126.112 120.570 -0.220 0.000 2.312 10 I HA 0.425 4.598 4.170 0.004 0.000 0.290 10 I C -0.920 175.129 176.117 -0.113 0.000 1.008 10 I CA -0.342 60.892 61.300 -0.110 0.000 1.226 10 I CB 1.466 39.435 38.000 -0.051 0.000 1.371 10 I HN 0.460 nan 8.210 nan 0.000 0.468 11 I N 5.765 126.293 120.570 -0.070 0.000 2.405 11 I HA 0.153 4.326 4.170 0.004 0.000 0.280 11 I C 0.748 176.870 176.117 0.009 0.000 1.027 11 I CA -0.323 60.961 61.300 -0.026 0.000 1.161 11 I CB 1.263 39.268 38.000 0.009 0.000 1.300 11 I HN 0.527 nan 8.210 nan 0.000 0.463 12 T N 1.810 116.374 114.554 0.016 0.000 2.898 12 T HA 0.476 4.828 4.350 0.004 0.000 0.301 12 T C 1.104 175.828 174.700 0.040 0.000 1.049 12 T CA 0.053 62.169 62.100 0.027 0.000 1.095 12 T CB 1.133 70.018 68.868 0.029 0.000 0.976 12 T HN 1.212 nan 8.240 nan 0.000 0.539 13 G N 1.800 110.624 108.800 0.041 0.000 2.295 13 G HA2 -0.256 3.706 3.960 0.004 0.000 0.287 13 G HA3 -0.256 3.706 3.960 0.004 0.000 0.287 13 G C 0.462 175.393 174.900 0.051 0.000 1.055 13 G CA 0.309 45.440 45.100 0.050 0.000 0.922 13 G HN 1.679 nan 8.290 nan 0.000 0.503 14 S N -0.961 114.765 115.700 0.044 0.000 2.583 14 S HA 0.398 4.870 4.470 0.004 0.000 0.239 14 S C 1.637 176.261 174.600 0.040 0.000 0.966 14 S CA 0.714 58.941 58.200 0.045 0.000 0.973 14 S CB 0.581 63.808 63.200 0.044 0.000 0.794 14 S HN 1.368 nan 8.310 nan 0.000 0.463 15 S N 0.594 116.317 115.700 0.038 0.000 2.577 15 S HA 0.352 4.824 4.470 0.004 0.000 0.219 15 S C 0.166 174.786 174.600 0.034 0.000 0.962 15 S CA -0.451 57.769 58.200 0.032 0.000 0.921 15 S CB -0.347 62.869 63.200 0.027 0.000 0.789 15 S HN 0.453 nan 8.310 nan 0.000 0.497 16 N N -0.953 117.771 118.700 0.041 0.000 3.533 16 N HA 0.444 5.186 4.740 0.004 0.000 0.229 16 N C 0.351 175.891 175.510 0.051 0.000 1.418 16 N CA 0.584 53.660 53.050 0.044 0.000 0.880 16 N CB 0.639 39.154 38.487 0.047 0.000 1.415 16 N HN 0.367 nan 8.380 nan 0.000 0.491 17 G N 1.101 109.932 108.800 0.051 0.000 2.661 17 G HA2 -0.348 3.615 3.960 0.004 0.000 0.327 17 G HA3 -0.348 3.615 3.960 0.004 0.000 0.327 17 G C 1.296 176.216 174.900 0.033 0.000 1.320 17 G CA 0.990 46.119 45.100 0.048 0.000 0.997 17 G HN 0.661 nan 8.290 nan 0.000 0.543 18 I N 1.569 122.161 120.570 0.036 0.000 2.208 18 I HA -0.077 4.096 4.170 0.004 0.000 0.245 18 I C 3.126 179.268 176.117 0.042 0.000 1.097 18 I CA 1.915 63.232 61.300 0.029 0.000 1.363 18 I CB -0.753 37.265 38.000 0.029 0.000 1.051 18 I HN 0.599 nan 8.210 nan 0.000 0.413 19 G N 0.663 109.496 108.800 0.055 0.000 2.418 19 G HA2 -0.289 3.674 3.960 0.004 0.000 0.217 19 G HA3 -0.289 3.674 3.960 0.004 0.000 0.217 19 G C 1.750 176.685 174.900 0.059 0.000 1.158 19 G CA 0.889 46.027 45.100 0.062 0.000 0.771 19 G HN 0.327 nan 8.290 nan 0.000 0.545 20 R N -0.103 120.426 120.500 0.047 0.000 2.080 20 R HA -0.090 4.252 4.340 0.004 0.000 0.236 20 R C 2.505 178.827 176.300 0.037 0.000 1.137 20 R CA 2.096 58.220 56.100 0.041 0.000 0.943 20 R CB -0.816 29.504 30.300 0.032 0.000 0.846 20 R HN 0.280 nan 8.270 nan 0.000 0.431 21 T N 0.151 114.720 114.554 0.024 0.000 2.833 21 T HA -0.089 4.264 4.350 0.004 0.000 0.269 21 T C 1.691 176.399 174.700 0.012 0.000 1.054 21 T CA 1.780 63.885 62.100 0.008 0.000 1.135 21 T CB -0.265 68.595 68.868 -0.014 0.000 0.869 21 T HN 0.418 nan 8.240 nan 0.000 0.466 22 T N 1.939 116.514 114.554 0.037 0.000 2.737 22 T HA 0.029 4.381 4.350 0.004 0.000 0.265 22 T C 2.460 177.253 174.700 0.156 0.000 1.038 22 T CA 1.081 63.215 62.100 0.058 0.000 1.144 22 T CB -0.537 68.403 68.868 0.120 0.000 0.866 22 T HN 0.427 nan 8.240 nan 0.000 0.434 23 A N 1.268 124.181 122.820 0.155 0.000 1.908 23 A HA -0.054 4.268 4.320 0.004 0.000 0.218 23 A C 2.282 179.945 177.584 0.131 0.000 1.181 23 A CA 1.316 53.450 52.037 0.162 0.000 0.627 23 A CB -0.862 18.190 19.000 0.088 0.000 0.818 23 A HN 0.528 nan 8.150 nan 0.000 0.445 24 I N -0.354 120.261 120.570 0.076 0.000 2.208 24 I HA -0.274 3.898 4.170 0.004 0.000 0.245 24 I C 2.384 178.527 176.117 0.044 0.000 1.097 24 I CA 1.182 62.512 61.300 0.052 0.000 1.363 24 I CB -0.332 37.684 38.000 0.028 0.000 1.051 24 I HN 0.307 nan 8.210 nan 0.000 0.413 25 L N -0.703 120.524 121.223 0.006 0.000 2.056 25 L HA -0.190 4.152 4.340 0.004 0.000 0.207 25 L C 2.564 179.420 176.870 -0.023 0.000 1.078 25 L CA 1.288 56.102 54.840 -0.043 0.000 0.749 25 L CB -0.587 41.392 42.059 -0.133 0.000 0.901 25 L HN 0.120 nan 8.230 nan 0.000 0.433 26 F N 0.460 120.400 119.950 -0.017 0.000 2.126 26 F HA -0.238 4.291 4.527 0.003 0.000 0.299 26 F C 2.626 178.432 175.800 0.010 0.000 1.096 26 F CA 1.365 59.331 58.000 -0.057 0.000 1.255 26 F CB -0.816 38.078 39.000 -0.176 0.000 0.997 26 F HN 0.014 nan 8.300 nan 0.000 0.479 27 A N -0.377 122.556 122.820 0.188 0.000 1.877 27 A HA -0.252 4.070 4.320 0.004 0.000 0.216 27 A C 2.109 179.752 177.584 0.099 0.000 1.186 27 A CA 1.753 53.856 52.037 0.110 0.000 0.620 27 A CB -0.925 18.121 19.000 0.076 0.000 0.822 27 A HN 0.479 nan 8.150 nan 0.000 0.443 28 Q N -0.547 119.304 119.800 0.085 0.000 2.297 28 Q HA -0.142 4.201 4.340 0.004 0.000 0.208 28 Q C 0.767 176.818 176.000 0.085 0.000 0.981 28 Q CA 1.077 56.920 55.803 0.067 0.000 0.876 28 Q CB -0.091 28.674 28.738 0.046 0.000 0.921 28 Q HN 0.567 nan 8.270 nan 0.000 0.446 29 E N -0.468 119.816 120.200 0.139 0.000 2.403 29 E HA 0.073 4.425 4.350 0.004 0.000 0.187 29 E C 0.708 177.411 176.600 0.173 0.000 1.073 29 E CA 0.396 56.903 56.400 0.178 0.000 0.888 29 E CB 0.427 30.341 29.700 0.358 0.000 1.035 29 E HN 0.470 nan 8.360 nan 0.000 0.471 30 G N 1.099 109.974 108.800 0.125 0.000 2.176 30 G HA2 -0.282 3.681 3.960 0.004 0.000 0.252 30 G HA3 -0.282 3.681 3.960 0.004 0.000 0.252 30 G C 0.366 175.323 174.900 0.096 0.000 1.024 30 G CA 0.312 45.467 45.100 0.091 0.000 0.755 30 G HN 0.491 nan 8.290 nan 0.000 0.507 31 A N -0.506 122.387 122.820 0.123 0.000 2.306 31 A HA 0.733 5.055 4.320 0.004 0.000 0.330 31 A C 0.272 177.801 177.584 -0.091 0.000 1.146 31 A CA -0.452 51.617 52.037 0.054 0.000 0.827 31 A CB 0.598 19.673 19.000 0.125 0.000 1.178 31 A HN 0.466 nan 8.150 nan 0.000 0.490 32 N N 0.116 118.659 118.700 -0.263 0.000 2.470 32 N HA 0.422 5.165 4.740 0.004 0.000 0.268 32 N C -0.980 174.197 175.510 -0.556 0.000 1.136 32 N CA -0.187 52.529 53.050 -0.558 0.000 0.961 32 N CB 1.174 39.013 38.487 -1.080 0.000 1.067 32 N HN 0.352 nan 8.380 nan 0.000 0.468 33 V N 1.790 121.498 119.914 -0.343 0.000 2.680 33 V HA 0.372 4.495 4.120 0.004 0.000 0.309 33 V C -0.029 176.080 176.094 0.024 0.000 1.052 33 V CA -0.546 61.653 62.300 -0.168 0.000 0.908 33 V CB 2.167 33.960 31.823 -0.051 0.000 1.001 33 V HN 0.601 nan 8.190 nan 0.000 0.431 34 T N 6.281 120.858 114.554 0.038 0.000 2.842 34 T HA 0.493 4.845 4.350 0.004 0.000 0.308 34 T C -0.389 174.341 174.700 0.050 0.000 1.041 34 T CA -0.210 61.963 62.100 0.121 0.000 0.964 34 T CB 0.350 69.302 68.868 0.140 0.000 0.972 34 T HN 0.535 nan 8.240 nan 0.000 0.460 35 I N 1.585 122.189 120.570 0.055 0.000 2.359 35 I HA 0.763 4.935 4.170 0.004 0.000 0.294 35 I C -0.162 175.976 176.117 0.034 0.000 0.987 35 I CA -0.541 60.783 61.300 0.039 0.000 1.225 35 I CB 0.909 38.934 38.000 0.042 0.000 1.366 35 I HN 0.463 nan 8.210 nan 0.000 0.466 36 T N 3.439 118.010 114.554 0.028 0.000 2.896 36 T HA 0.906 5.258 4.350 0.004 0.000 0.297 36 T C -0.388 174.326 174.700 0.023 0.000 1.108 36 T CA 0.054 62.168 62.100 0.023 0.000 1.004 36 T CB 1.782 70.661 68.868 0.019 0.000 1.159 36 T HN 1.337 nan 8.240 nan 0.000 0.499 37 G N 1.817 110.629 108.800 0.019 0.000 2.342 37 G HA2 0.379 4.341 3.960 0.004 0.000 0.297 37 G HA3 0.379 4.341 3.960 0.004 0.000 0.297 37 G C -0.304 174.603 174.900 0.013 0.000 1.313 37 G CA -0.627 44.484 45.100 0.019 0.000 0.830 37 G HN 0.678 nan 8.290 nan 0.000 0.506 38 R N -0.447 120.059 120.500 0.010 0.000 2.175 38 R HA 0.293 4.635 4.340 0.004 0.000 0.202 38 R C 1.423 177.726 176.300 0.004 0.000 1.018 38 R CA 0.727 56.830 56.100 0.005 0.000 1.029 38 R CB 0.244 30.546 30.300 0.002 0.000 0.959 38 R HN 0.368 nan 8.270 nan 0.000 0.480 39 S N 1.207 116.911 115.700 0.006 0.000 2.416 39 S HA 0.045 4.517 4.470 0.004 0.000 0.302 39 S C 1.210 175.815 174.600 0.008 0.000 1.120 39 S CA -0.471 57.732 58.200 0.005 0.000 1.067 39 S CB 0.590 63.793 63.200 0.006 0.000 1.057 39 S HN 0.375 nan 8.310 nan 0.000 0.518 40 S N 3.771 119.474 115.700 0.006 0.000 2.400 40 S HA -0.168 4.304 4.470 0.004 0.000 0.232 40 S C 1.708 176.313 174.600 0.008 0.000 1.025 40 S CA 1.088 59.292 58.200 0.007 0.000 0.993 40 S CB -0.447 62.755 63.200 0.004 0.000 0.808 40 S HN 0.809 nan 8.310 nan 0.000 0.478 41 E N 2.207 122.411 120.200 0.007 0.000 2.023 41 E HA -0.180 4.173 4.350 0.004 0.000 0.196 41 E C 2.280 178.886 176.600 0.011 0.000 1.003 41 E CA 1.242 57.647 56.400 0.008 0.000 0.809 41 E CB -0.310 29.394 29.700 0.006 0.000 0.755 41 E HN 0.603 nan 8.360 nan 0.000 0.449 42 R N -0.001 120.506 120.500 0.012 0.000 2.148 42 R HA -0.101 4.241 4.340 0.004 0.000 0.227 42 R C 2.512 178.823 176.300 0.018 0.000 1.103 42 R CA 0.764 56.873 56.100 0.016 0.000 0.983 42 R CB -0.320 29.991 30.300 0.017 0.000 0.874 42 R HN 0.175 nan 8.270 nan 0.000 0.451 43 L N 1.495 122.728 121.223 0.017 0.000 2.017 43 L HA -0.166 4.176 4.340 0.004 0.000 0.208 43 L C 2.154 179.037 176.870 0.020 0.000 1.073 43 L CA 1.953 56.805 54.840 0.020 0.000 0.745 43 L CB -0.471 41.598 42.059 0.017 0.000 0.894 43 L HN 0.002 nan 8.230 nan 0.000 0.432 44 E N -0.238 119.972 120.200 0.017 0.000 2.204 44 E HA -0.262 4.090 4.350 0.004 0.000 0.195 44 E C 2.113 178.723 176.600 0.018 0.000 0.990 44 E CA 1.405 57.815 56.400 0.017 0.000 0.821 44 E CB -0.209 29.499 29.700 0.013 0.000 0.750 44 E HN 0.636 nan 8.360 nan 0.000 0.477 45 E N -0.912 119.299 120.200 0.017 0.000 2.077 45 E HA -0.168 4.184 4.350 0.004 0.000 0.193 45 E C 1.569 178.181 176.600 0.020 0.000 0.989 45 E CA 1.670 58.081 56.400 0.018 0.000 0.800 45 E CB -0.022 29.689 29.700 0.017 0.000 0.746 45 E HN 0.293 nan 8.360 nan 0.000 0.452 46 T N 0.600 115.168 114.554 0.023 0.000 2.737 46 T HA -0.174 4.179 4.350 0.004 0.000 0.265 46 T C 1.836 176.554 174.700 0.029 0.000 1.038 46 T CA 1.322 63.439 62.100 0.027 0.000 1.144 46 T CB -0.274 68.613 68.868 0.031 0.000 0.866 46 T HN 0.189 nan 8.240 nan 0.000 0.434 47 R N 0.724 121.242 120.500 0.030 0.000 2.096 47 R HA -0.174 4.169 4.340 0.004 0.000 0.240 47 R C 2.477 178.795 176.300 0.029 0.000 1.139 47 R CA 1.510 57.629 56.100 0.032 0.000 0.952 47 R CB -0.193 30.124 30.300 0.030 0.000 0.854 47 R HN 0.309 nan 8.270 nan 0.000 0.436 48 Q N 0.502 120.316 119.800 0.023 0.000 2.061 48 Q HA -0.163 4.180 4.340 0.004 0.000 0.204 48 Q C 2.257 178.270 176.000 0.021 0.000 0.984 48 Q CA 1.643 57.458 55.803 0.021 0.000 0.846 48 Q CB -0.290 28.458 28.738 0.017 0.000 0.902 48 Q HN 0.507 nan 8.270 nan 0.000 0.421 49 I N 0.457 121.040 120.570 0.021 0.000 2.335 49 I HA -0.265 3.907 4.170 0.004 0.000 0.251 49 I C 2.032 178.163 176.117 0.023 0.000 1.129 49 I CA 0.622 61.934 61.300 0.020 0.000 1.402 49 I CB -0.295 37.716 38.000 0.019 0.000 1.069 49 I HN 0.152 nan 8.210 nan 0.000 0.424 50 I N 0.674 121.261 120.570 0.029 0.000 2.133 50 I HA -0.243 3.929 4.170 0.004 0.000 0.238 50 I C 2.561 178.697 176.117 0.032 0.000 1.074 50 I CA 1.729 63.049 61.300 0.034 0.000 1.342 50 I CB -1.126 36.898 38.000 0.041 0.000 1.053 50 I HN 0.220 nan 8.210 nan 0.000 0.404 51 L N 0.431 121.672 121.223 0.030 0.000 2.079 51 L HA -0.221 4.121 4.340 0.004 0.000 0.210 51 L C 2.482 179.366 176.870 0.023 0.000 1.081 51 L CA 1.388 56.245 54.840 0.028 0.000 0.752 51 L CB -0.703 41.372 42.059 0.026 0.000 0.896 51 L HN 0.273 nan 8.230 nan 0.000 0.433 52 K N -0.015 120.397 120.400 0.021 0.000 2.442 52 K HA -0.074 4.248 4.320 0.004 0.000 0.198 52 K C 1.843 178.453 176.600 0.017 0.000 1.042 52 K CA 0.784 57.081 56.287 0.017 0.000 0.958 52 K CB 0.145 32.654 32.500 0.015 0.000 0.766 52 K HN 0.150 nan 8.250 nan 0.000 0.474 53 S N -0.552 115.160 115.700 0.020 0.000 2.561 53 S HA 0.076 4.548 4.470 0.004 0.000 0.225 53 S C 1.103 175.715 174.600 0.021 0.000 0.977 53 S CA 0.695 58.907 58.200 0.020 0.000 0.926 53 S CB 0.490 63.705 63.200 0.024 0.000 0.769 53 S HN 0.660 nan 8.310 nan 0.000 0.533 54 G N 0.591 109.404 108.800 0.022 0.000 2.179 54 G HA2 -0.219 3.743 3.960 0.004 0.000 0.220 54 G HA3 -0.219 3.743 3.960 0.004 0.000 0.220 54 G C 0.082 174.998 174.900 0.026 0.000 0.990 54 G CA -0.163 44.950 45.100 0.022 0.000 0.646 54 G HN 0.371 nan 8.290 nan 0.000 0.517 55 V N 2.794 122.726 119.914 0.030 0.000 2.555 55 V HA 0.510 4.632 4.120 0.004 0.000 0.286 55 V C 1.276 177.392 176.094 0.037 0.000 1.044 55 V CA 0.179 62.501 62.300 0.035 0.000 1.026 55 V CB 1.334 33.181 31.823 0.040 0.000 0.981 55 V HN 0.937 nan 8.190 nan 0.000 0.480 56 S N 3.177 118.901 115.700 0.039 0.000 2.549 56 S HA 0.085 4.557 4.470 0.004 0.000 0.283 56 S C 0.970 175.602 174.600 0.053 0.000 1.320 56 S CA -0.158 58.067 58.200 0.041 0.000 1.058 56 S CB 0.519 63.744 63.200 0.041 0.000 0.882 56 S HN 0.919 nan 8.310 nan 0.000 0.498 57 E N 1.813 122.042 120.200 0.049 0.000 2.515 57 E HA -0.126 4.227 4.350 0.004 0.000 0.201 57 E C 1.050 177.695 176.600 0.075 0.000 1.071 57 E CA 0.643 57.076 56.400 0.056 0.000 0.880 57 E CB -0.272 29.452 29.700 0.040 0.000 0.828 57 E HN 0.732 nan 8.360 nan 0.000 0.540 58 K N 0.508 120.955 120.400 0.078 0.000 2.432 58 K HA -0.027 4.295 4.320 0.004 0.000 0.196 58 K C 1.181 177.896 176.600 0.191 0.000 1.038 58 K CA 0.697 57.043 56.287 0.098 0.000 0.986 58 K CB 0.183 32.728 32.500 0.075 0.000 0.782 58 K HN 0.257 nan 8.250 nan 0.000 0.485 59 Q N 0.605 120.507 119.800 0.170 0.000 2.175 59 Q HA 0.155 4.497 4.340 0.004 0.000 0.225 59 Q C -0.911 175.196 176.000 0.178 0.000 0.837 59 Q CA -0.121 55.788 55.803 0.177 0.000 1.032 59 Q CB 1.230 30.004 28.738 0.060 0.000 1.137 59 Q HN -0.071 nan 8.270 nan 0.000 0.483 60 V N 1.763 121.816 119.914 0.231 0.000 2.488 60 V HA 0.262 4.384 4.120 0.004 0.000 0.293 60 V C -1.016 175.199 176.094 0.202 0.000 1.027 60 V CA -0.946 61.469 62.300 0.192 0.000 0.862 60 V CB 1.719 33.604 31.823 0.102 0.000 1.008 60 V HN 0.185 nan 8.190 nan 0.000 0.428 61 N N 2.865 121.717 118.700 0.255 0.000 2.564 61 N HA 0.322 5.065 4.740 0.004 0.000 0.248 61 N C -0.566 174.992 175.510 0.079 0.000 0.986 61 N CA 0.054 53.174 53.050 0.116 0.000 0.921 61 N CB 1.781 40.300 38.487 0.054 0.000 1.136 61 N HN 0.593 nan 8.380 nan 0.000 0.509 62 S N 2.619 118.343 115.700 0.041 0.000 2.537 62 S HA 0.634 5.106 4.470 0.004 0.000 0.275 62 S C -0.781 173.827 174.600 0.013 0.000 1.272 62 S CA -0.386 57.832 58.200 0.030 0.000 1.050 62 S CB 0.305 63.520 63.200 0.024 0.000 0.961 62 S HN 0.304 nan 8.310 nan 0.000 0.496 63 V N 5.381 125.304 119.914 0.014 0.000 2.612 63 V HA 0.373 4.495 4.120 0.004 0.000 0.301 63 V C -0.651 175.447 176.094 0.007 0.000 1.059 63 V CA -0.848 61.455 62.300 0.005 0.000 0.886 63 V CB 1.868 33.693 31.823 0.003 0.000 1.007 63 V HN 0.708 nan 8.190 nan 0.000 0.426 64 V N 4.075 123.991 119.914 0.002 0.000 2.406 64 V HA 0.906 5.028 4.120 0.004 0.000 0.272 64 V C 0.403 176.497 176.094 0.001 0.000 1.043 64 V CA 0.325 62.627 62.300 0.003 0.000 0.915 64 V CB 1.069 32.893 31.823 0.001 0.000 0.988 64 V HN 1.173 nan 8.190 nan 0.000 0.466 65 A N 3.840 126.662 122.820 0.003 0.000 2.590 65 A HA 0.511 4.834 4.320 0.004 0.000 0.294 65 A C -1.332 176.254 177.584 0.003 0.000 1.046 65 A CA -0.664 51.374 52.037 0.001 0.000 0.684 65 A CB 1.369 20.369 19.000 0.000 0.000 1.279 65 A HN 0.623 nan 8.150 nan 0.000 0.415 66 D N 1.799 122.200 120.400 0.001 0.000 2.365 66 D HA 0.197 4.839 4.640 0.004 0.000 0.237 66 D C 0.931 177.232 176.300 0.001 0.000 1.190 66 D CA 0.204 54.205 54.000 0.001 0.000 0.867 66 D CB 1.647 42.445 40.800 -0.003 0.000 1.050 66 D HN 0.319 nan 8.370 nan 0.000 0.491 67 V N 4.000 123.917 119.914 0.006 0.000 3.186 67 V HA -0.175 3.947 4.120 0.004 0.000 0.270 67 V C 2.021 178.115 176.094 0.001 0.000 1.149 67 V CA 2.405 64.709 62.300 0.007 0.000 1.160 67 V CB -0.496 31.335 31.823 0.014 0.000 0.758 67 V HN 0.766 nan 8.190 nan 0.000 0.516 68 T N -2.803 111.749 114.554 -0.003 0.000 3.081 68 T HA 0.072 4.425 4.350 0.004 0.000 0.250 68 T C 0.785 175.475 174.700 -0.016 0.000 1.100 68 T CA 0.551 62.644 62.100 -0.012 0.000 1.038 68 T CB -0.367 68.493 68.868 -0.013 0.000 0.962 68 T HN 0.611 nan 8.240 nan 0.000 0.516 69 T N -0.728 113.819 114.554 -0.012 0.000 2.929 69 T HA 0.446 4.799 4.350 0.004 0.000 0.284 69 T C 0.851 175.546 174.700 -0.010 0.000 1.014 69 T CA -0.876 61.216 62.100 -0.013 0.000 1.051 69 T CB 1.886 70.747 68.868 -0.011 0.000 1.028 69 T HN -0.111 nan 8.240 nan 0.000 0.485 70 E N 1.313 121.507 120.200 -0.011 0.000 2.160 70 E HA -0.140 4.212 4.350 0.004 0.000 0.195 70 E C 1.445 178.043 176.600 -0.004 0.000 0.991 70 E CA 1.327 57.723 56.400 -0.007 0.000 0.810 70 E CB -0.098 29.597 29.700 -0.008 0.000 0.742 70 E HN 0.718 nan 8.360 nan 0.000 0.466 71 D N 0.179 120.576 120.400 -0.006 0.000 2.091 71 D HA -0.099 4.543 4.640 0.004 0.000 0.199 71 D C 2.077 178.375 176.300 -0.004 0.000 0.980 71 D CA 1.359 55.356 54.000 -0.005 0.000 0.831 71 D CB -0.630 40.166 40.800 -0.007 0.000 0.987 71 D HN 0.248 nan 8.370 nan 0.000 0.460 72 G N 1.690 110.488 108.800 -0.004 0.000 2.491 72 G HA2 -0.337 3.626 3.960 0.004 0.000 0.218 72 G HA3 -0.337 3.626 3.960 0.004 0.000 0.218 72 G C 1.601 176.501 174.900 0.000 0.000 1.180 72 G CA 1.421 46.520 45.100 -0.002 0.000 0.774 72 G HN 0.422 nan 8.290 nan 0.000 0.562 73 Q N -0.220 119.581 119.800 0.002 0.000 2.170 73 Q HA -0.066 4.276 4.340 0.004 0.000 0.203 73 Q C 1.729 177.734 176.000 0.008 0.000 0.976 73 Q CA 1.378 57.185 55.803 0.007 0.000 0.858 73 Q CB -0.262 28.481 28.738 0.009 0.000 0.907 73 Q HN 0.296 nan 8.270 nan 0.000 0.433 74 D N 0.830 121.233 120.400 0.006 0.000 2.144 74 D HA -0.156 4.486 4.640 0.004 0.000 0.200 74 D C 1.982 178.280 176.300 -0.002 0.000 0.978 74 D CA 1.356 55.360 54.000 0.006 0.000 0.833 74 D CB 0.039 40.842 40.800 0.004 0.000 0.961 74 D HN 0.236 nan 8.370 nan 0.000 0.470 75 Q N 0.831 120.628 119.800 -0.006 0.000 2.079 75 Q HA -0.049 4.293 4.340 0.004 0.000 0.200 75 Q C 2.166 178.157 176.000 -0.015 0.000 0.974 75 Q CA 0.968 56.764 55.803 -0.013 0.000 0.840 75 Q CB -0.381 28.350 28.738 -0.012 0.000 0.898 75 Q HN 0.314 nan 8.270 nan 0.000 0.430 76 I N -0.191 120.375 120.570 -0.006 0.000 2.163 76 I HA -0.281 3.892 4.170 0.004 0.000 0.243 76 I C 2.047 178.160 176.117 -0.006 0.000 1.085 76 I CA 1.224 62.523 61.300 -0.001 0.000 1.347 76 I CB -0.309 37.695 38.000 0.007 0.000 1.044 76 I HN 0.225 nan 8.210 nan 0.000 0.408 77 I N 0.409 120.975 120.570 -0.007 0.000 2.353 77 I HA -0.222 3.951 4.170 0.004 0.000 0.248 77 I C 2.046 178.132 176.117 -0.053 0.000 1.119 77 I CA 1.420 62.706 61.300 -0.022 0.000 1.417 77 I CB -0.605 37.399 38.000 0.006 0.000 1.078 77 I HN 0.289 nan 8.210 nan 0.000 0.421 78 N N 0.794 119.471 118.700 -0.039 0.000 2.058 78 N HA -0.189 4.554 4.740 0.004 0.000 0.191 78 N C 2.016 177.478 175.510 -0.080 0.000 1.037 78 N CA 1.790 54.809 53.050 -0.052 0.000 0.848 78 N CB -0.104 38.362 38.487 -0.034 0.000 1.021 78 N HN 0.324 nan 8.380 nan 0.000 0.422 79 S N 0.062 115.714 115.700 -0.079 0.000 2.419 79 S HA -0.084 4.389 4.470 0.004 0.000 0.233 79 S C 1.915 176.402 174.600 -0.189 0.000 1.016 79 S CA 1.247 59.373 58.200 -0.123 0.000 0.974 79 S CB -0.568 62.574 63.200 -0.097 0.000 0.786 79 S HN 0.190 nan 8.310 nan 0.000 0.492 80 T N 2.982 117.473 114.554 -0.104 0.000 2.737 80 T HA 0.151 4.503 4.350 0.004 0.000 0.265 80 T C 1.723 176.389 174.700 -0.058 0.000 1.038 80 T CA 1.384 63.472 62.100 -0.019 0.000 1.144 80 T CB -0.456 68.463 68.868 0.085 0.000 0.866 80 T HN 0.315 nan 8.240 nan 0.000 0.434 81 L N 0.603 121.766 121.223 -0.101 0.000 2.093 81 L HA -0.025 4.317 4.340 0.004 0.000 0.208 81 L C 2.691 179.492 176.870 -0.115 0.000 1.085 81 L CA 1.207 55.980 54.840 -0.112 0.000 0.755 81 L CB -0.460 41.495 42.059 -0.174 0.000 0.904 81 L HN 0.220 nan 8.230 nan 0.000 0.435 82 K N 0.304 120.616 120.400 -0.147 0.000 2.002 82 K HA -0.270 4.053 4.320 0.004 0.000 0.209 82 K C 2.195 178.667 176.600 -0.213 0.000 1.048 82 K CA 1.772 57.971 56.287 -0.147 0.000 0.930 82 K CB -0.054 32.364 32.500 -0.137 0.000 0.714 82 K HN 0.218 nan 8.250 nan 0.000 0.438 83 Q N -1.297 118.261 119.800 -0.402 0.000 2.311 83 Q HA -0.067 4.276 4.340 0.004 0.000 0.203 83 Q C 0.724 176.361 176.000 -0.605 0.000 0.954 83 Q CA 0.973 56.408 55.803 -0.613 0.000 0.885 83 Q CB 0.301 28.447 28.738 -0.987 0.000 0.963 83 Q HN 0.298 nan 8.270 nan 0.000 0.471 84 F N -2.381 117.546 119.950 -0.039 0.000 2.789 84 F HA 0.403 4.932 4.527 0.003 0.000 0.320 84 F C 1.486 177.264 175.800 -0.037 0.000 1.079 84 F CA 0.324 58.302 58.000 -0.036 0.000 1.205 84 F CB 0.469 39.443 39.000 -0.043 0.000 1.046 84 F HN 0.100 nan 8.300 nan 0.000 0.586 85 G N 1.185 110.030 108.800 0.075 0.000 2.220 85 G HA2 -0.328 3.634 3.960 0.004 0.000 0.269 85 G HA3 -0.328 3.634 3.960 0.004 0.000 0.269 85 G C 0.400 175.319 174.900 0.031 0.000 0.977 85 G CA 0.939 46.060 45.100 0.036 0.000 0.634 85 G HN 0.591 nan 8.290 nan 0.000 0.539 86 K N -1.431 118.999 120.400 0.050 0.000 2.614 86 K HA 0.786 5.108 4.320 0.004 0.000 0.293 86 K C -1.496 175.106 176.600 0.005 0.000 1.045 86 K CA -1.262 55.035 56.287 0.017 0.000 0.880 86 K CB 1.126 33.650 32.500 0.041 0.000 1.552 86 K HN 0.355 nan 8.250 nan 0.000 0.404 87 I N 1.262 121.830 120.570 -0.003 0.000 2.548 87 I HA 0.200 4.372 4.170 0.004 0.000 0.287 87 I C -0.535 175.584 176.117 0.003 0.000 1.103 87 I CA -0.683 60.609 61.300 -0.014 0.000 1.049 87 I CB 2.136 40.124 38.000 -0.020 0.000 1.232 87 I HN 0.707 nan 8.210 nan 0.000 0.429 88 D N 3.489 123.869 120.400 -0.034 0.000 2.394 88 D HA 0.115 4.757 4.640 0.004 0.000 0.226 88 D C 0.202 176.482 176.300 -0.033 0.000 0.990 88 D CA 1.156 55.147 54.000 -0.016 0.000 0.902 88 D CB 1.847 42.639 40.800 -0.013 0.000 1.038 88 D HN 0.251 nan 8.370 nan 0.000 0.499 89 V N 1.099 120.952 119.914 -0.102 0.000 2.932 89 V HA 0.507 4.630 4.120 0.004 0.000 0.307 89 V C -2.155 173.849 176.094 -0.150 0.000 1.147 89 V CA -0.902 61.323 62.300 -0.125 0.000 0.951 89 V CB 2.579 34.284 31.823 -0.196 0.000 1.031 89 V HN -0.059 nan 8.190 nan 0.000 0.426 90 L N 6.632 127.804 121.223 -0.085 0.000 2.349 90 L HA 0.815 5.158 4.340 0.004 0.000 0.278 90 L C -1.127 175.718 176.870 -0.041 0.000 0.996 90 L CA -0.256 54.547 54.840 -0.061 0.000 0.825 90 L CB 1.810 43.865 42.059 -0.007 0.000 1.243 90 L HN 0.729 nan 8.230 nan 0.000 0.412 91 V N 6.189 126.074 119.914 -0.049 0.000 2.334 91 V HA 0.507 4.629 4.120 0.004 0.000 0.281 91 V C -0.529 175.580 176.094 0.024 0.000 1.016 91 V CA -0.495 61.807 62.300 0.003 0.000 0.832 91 V CB 1.068 32.906 31.823 0.025 0.000 0.999 91 V HN 0.859 nan 8.190 nan 0.000 0.439 92 N N 5.479 124.205 118.700 0.042 0.000 2.807 92 N HA 0.089 4.832 4.740 0.004 0.000 0.259 92 N C 0.597 176.142 175.510 0.057 0.000 1.149 92 N CA 0.235 53.315 53.050 0.049 0.000 1.042 92 N CB 0.635 39.158 38.487 0.060 0.000 1.367 92 N HN 0.877 nan 8.380 nan 0.000 0.516 93 N N 1.139 119.874 118.700 0.058 0.000 2.432 93 N HA 0.026 4.768 4.740 0.004 0.000 0.174 93 N C 0.283 175.842 175.510 0.082 0.000 1.037 93 N CA -0.127 52.964 53.050 0.068 0.000 0.892 93 N CB 0.260 38.788 38.487 0.067 0.000 1.049 93 N HN 0.350 nan 8.380 nan 0.000 0.442 94 A N -0.239 122.626 122.820 0.074 0.000 2.567 94 A HA 0.501 4.823 4.320 0.004 0.000 0.240 94 A C 0.638 178.289 177.584 0.112 0.000 1.053 94 A CA 0.764 52.852 52.037 0.084 0.000 0.755 94 A CB -0.623 18.413 19.000 0.060 0.000 0.978 94 A HN 0.514 nan 8.150 nan 0.000 0.507 95 G N -0.518 108.375 108.800 0.154 0.000 2.368 95 G HA2 0.809 4.771 3.960 0.004 0.000 0.293 95 G HA3 0.809 4.771 3.960 0.004 0.000 0.293 95 G C -0.906 174.168 174.900 0.291 0.000 1.467 95 G CA 0.208 45.441 45.100 0.223 0.000 0.804 95 G HN 2.365 nan 8.290 nan 0.000 0.535 96 A N -1.323 121.688 122.820 0.318 0.000 2.569 96 A HA 0.897 5.219 4.320 0.004 0.000 0.292 96 A C -0.626 176.861 177.584 -0.160 0.000 1.032 96 A CA 0.269 52.345 52.037 0.065 0.000 0.669 96 A CB 0.695 19.611 19.000 -0.139 0.000 1.290 96 A HN 2.538 nan 8.150 nan 0.000 0.422 97 A N 1.588 123.972 122.820 -0.726 0.000 2.366 97 A HA 0.623 4.946 4.320 0.004 0.000 0.322 97 A C -0.141 177.269 177.584 -0.292 0.000 1.397 97 A CA -0.226 51.412 52.037 -0.664 0.000 0.984 97 A CB -0.680 17.674 19.000 -1.078 0.000 1.149 97 A HN 0.725 nan 8.150 nan 0.000 0.540 98 I N 5.368 125.941 120.570 0.005 0.000 2.452 98 I HA 0.208 4.380 4.170 0.004 0.000 0.287 98 I C -1.675 174.576 176.117 0.222 0.000 1.079 98 I CA -1.436 59.905 61.300 0.067 0.000 1.387 98 I CB 1.115 39.163 38.000 0.080 0.000 1.404 98 I HN 0.498 nan 8.210 nan 0.000 0.522 99 P HA 0.182 nan 4.420 nan 0.000 0.279 99 P C -0.980 176.365 177.300 0.075 0.000 1.252 99 P CA -0.436 62.791 63.100 0.212 0.000 0.811 99 P CB 1.157 32.959 31.700 0.170 0.000 1.035 100 D N 0.017 120.428 120.400 0.018 0.000 2.339 100 D HA 0.287 4.929 4.640 0.004 0.000 0.245 100 D C 1.456 177.788 176.300 0.053 0.000 1.115 100 D CA -0.243 53.787 54.000 0.049 0.000 0.917 100 D CB 0.788 41.611 40.800 0.038 0.000 1.192 100 D HN 0.311 nan 8.370 nan 0.000 0.428 101 A N 2.213 125.081 122.820 0.080 0.000 2.024 101 A HA -0.115 4.207 4.320 0.004 0.000 0.220 101 A C 1.145 178.529 177.584 -0.332 0.000 1.164 101 A CA 1.151 53.123 52.037 -0.110 0.000 0.643 101 A CB -0.515 18.420 19.000 -0.108 0.000 0.806 101 A HN 0.563 nan 8.150 nan 0.000 0.451 102 F N -1.238 118.699 119.950 -0.022 0.000 2.735 102 F HA 0.439 4.968 4.527 0.004 0.000 0.304 102 F C 1.540 177.319 175.800 -0.036 0.000 1.119 102 F CA -0.185 57.799 58.000 -0.026 0.000 1.280 102 F CB 0.001 38.986 39.000 -0.025 0.000 0.994 102 F HN 0.250 nan 8.300 nan 0.000 0.520 103 G N 0.782 109.631 108.800 0.082 0.000 2.168 103 G HA2 -0.306 3.656 3.960 0.004 0.000 0.257 103 G HA3 -0.306 3.656 3.960 0.004 0.000 0.257 103 G C 0.399 175.290 174.900 -0.016 0.000 0.997 103 G CA 0.470 45.586 45.100 0.027 0.000 0.708 103 G HN 0.285 nan 8.290 nan 0.000 0.520 104 T N 1.348 115.903 114.554 0.002 0.000 2.928 104 T HA 0.484 4.836 4.350 0.004 0.000 0.305 104 T C 0.888 175.471 174.700 -0.195 0.000 1.035 104 T CA 1.023 63.088 62.100 -0.059 0.000 1.145 104 T CB 1.102 69.956 68.868 -0.023 0.000 0.963 104 T HN 1.069 nan 8.240 nan 0.000 0.545 105 T N -0.427 114.009 114.554 -0.197 0.000 2.887 105 T HA 0.814 5.166 4.350 0.004 0.000 0.292 105 T C 0.318 174.897 174.700 -0.201 0.000 1.087 105 T CA -0.189 61.734 62.100 -0.295 0.000 1.009 105 T CB 1.744 70.465 68.868 -0.244 0.000 1.203 105 T HN 1.202 nan 8.240 nan 0.000 0.518 106 G N 0.472 109.144 108.800 -0.213 0.000 2.681 106 G HA2 -0.206 3.756 3.960 0.004 0.000 0.220 106 G HA3 -0.206 3.756 3.960 0.004 0.000 0.220 106 G C 0.699 175.489 174.900 -0.184 0.000 1.353 106 G CA 0.184 45.191 45.100 -0.155 0.000 0.872 106 G HN 1.241 nan 8.290 nan 0.000 0.557 107 T N 0.480 114.956 114.554 -0.129 0.000 2.822 107 T HA -0.100 4.253 4.350 0.004 0.000 0.270 107 T C 1.746 176.400 174.700 -0.077 0.000 1.064 107 T CA 2.140 64.174 62.100 -0.109 0.000 1.131 107 T CB -0.328 68.503 68.868 -0.062 0.000 0.858 107 T HN 0.547 nan 8.240 nan 0.000 0.483 108 D N 1.262 121.617 120.400 -0.074 0.000 2.350 108 D HA -0.000 4.642 4.640 0.004 0.000 0.216 108 D C 0.991 177.279 176.300 -0.019 0.000 0.968 108 D CA 0.367 54.339 54.000 -0.046 0.000 0.894 108 D CB -0.211 40.554 40.800 -0.058 0.000 0.909 108 D HN 0.532 nan 8.370 nan 0.000 0.520 109 Q N 0.693 120.468 119.800 -0.041 0.000 2.304 109 Q HA 0.213 4.556 4.340 0.004 0.000 0.301 109 Q C 0.850 176.989 176.000 0.231 0.000 1.063 109 Q CA 0.173 56.010 55.803 0.055 0.000 0.947 109 Q CB 0.627 29.355 28.738 -0.017 0.000 1.201 109 Q HN 0.108 nan 8.270 nan 0.000 0.389 110 G N 1.913 110.811 108.800 0.163 0.000 2.636 110 G HA2 0.076 4.038 3.960 0.004 0.000 0.246 110 G HA3 0.076 4.038 3.960 0.004 0.000 0.246 110 G C 0.903 175.830 174.900 0.045 0.000 1.216 110 G CA -0.649 44.511 45.100 0.101 0.000 0.854 110 G HN 0.631 nan 8.290 nan 0.000 0.572 111 I N 0.434 120.961 120.570 -0.071 0.000 2.454 111 I HA -0.107 4.065 4.170 0.004 0.000 0.254 111 I C 2.039 178.028 176.117 -0.213 0.000 1.156 111 I CA 1.006 62.160 61.300 -0.242 0.000 1.433 111 I CB -0.692 37.164 38.000 -0.240 0.000 1.082 111 I HN 0.466 nan 8.210 nan 0.000 0.432 112 D N 1.006 121.379 120.400 -0.044 0.000 2.117 112 D HA -0.143 4.499 4.640 0.004 0.000 0.197 112 D C 2.328 178.652 176.300 0.040 0.000 0.987 112 D CA 1.200 55.228 54.000 0.047 0.000 0.829 112 D CB 0.052 40.895 40.800 0.072 0.000 0.961 112 D HN 0.360 nan 8.370 nan 0.000 0.460 113 I N 0.317 120.911 120.570 0.041 0.000 2.226 113 I HA -0.280 3.892 4.170 0.004 0.000 0.245 113 I C 2.520 178.640 176.117 0.006 0.000 1.100 113 I CA 0.843 62.203 61.300 0.101 0.000 1.374 113 I CB -0.444 37.709 38.000 0.255 0.000 1.057 113 I HN -0.027 nan 8.210 nan 0.000 0.413 114 Y N 1.777 121.769 120.300 -0.512 0.000 2.097 114 Y HA -0.353 4.200 4.550 0.004 0.000 0.282 114 Y C 2.642 178.394 175.900 -0.247 0.000 1.152 114 Y CA 1.997 59.633 58.100 -0.774 0.000 1.136 114 Y CB -0.830 36.909 38.460 -1.203 0.000 0.975 114 Y HN 0.171 nan 8.280 nan 0.000 0.498 115 H N -0.692 118.248 119.070 -0.217 0.000 2.290 115 H HA -0.175 4.383 4.556 0.004 0.000 0.298 115 H C 2.123 177.338 175.328 -0.188 0.000 1.087 115 H CA 1.426 57.337 56.048 -0.229 0.000 1.291 115 H CB -0.005 29.731 29.762 -0.044 0.000 1.369 115 H HN 0.135 nan 8.280 nan 0.000 0.492 116 K N -0.095 120.330 120.400 0.042 0.000 2.057 116 K HA -0.087 4.235 4.320 0.004 0.000 0.207 116 K C 2.320 178.925 176.600 0.007 0.000 1.049 116 K CA 1.638 57.938 56.287 0.022 0.000 0.931 116 K CB -0.387 32.139 32.500 0.044 0.000 0.714 116 K HN 0.188 nan 8.250 nan 0.000 0.440 117 T N 0.902 115.466 114.554 0.016 0.000 2.674 117 T HA -0.112 4.240 4.350 0.004 0.000 0.265 117 T C 1.635 176.341 174.700 0.011 0.000 1.039 117 T CA 1.299 63.445 62.100 0.076 0.000 1.150 117 T CB -0.233 68.749 68.868 0.190 0.000 0.864 117 T HN -0.021 nan 8.240 nan 0.000 0.427 118 L N 0.871 122.012 121.223 -0.138 0.000 2.141 118 L HA 0.076 4.418 4.340 0.004 0.000 0.209 118 L C 2.427 179.229 176.870 -0.112 0.000 1.094 118 L CA 1.434 56.174 54.840 -0.165 0.000 0.763 118 L CB -0.510 41.330 42.059 -0.366 0.000 0.908 118 L HN 0.152 nan 8.230 nan 0.000 0.437 119 K N -0.395 119.943 120.400 -0.103 0.000 2.063 119 K HA -0.234 4.089 4.320 0.004 0.000 0.208 119 K C 2.059 178.635 176.600 -0.040 0.000 1.048 119 K CA 1.652 57.896 56.287 -0.071 0.000 0.928 119 K CB -0.122 32.344 32.500 -0.057 0.000 0.713 119 K HN 0.156 nan 8.250 nan 0.000 0.442 120 L N 1.146 122.363 121.223 -0.011 0.000 2.071 120 L HA -0.021 4.322 4.340 0.004 0.000 0.201 120 L C 1.441 178.329 176.870 0.030 0.000 1.076 120 L CA 1.653 56.503 54.840 0.017 0.000 0.755 120 L CB -0.637 41.447 42.059 0.042 0.000 0.915 120 L HN 0.154 nan 8.230 nan 0.000 0.445 121 N N -0.529 118.205 118.700 0.056 0.000 2.459 121 N HA -0.099 4.643 4.740 0.004 0.000 0.181 121 N C 1.492 177.003 175.510 0.003 0.000 1.046 121 N CA 1.527 54.618 53.050 0.068 0.000 0.904 121 N CB 0.417 38.983 38.487 0.132 0.000 0.964 121 N HN 0.359 nan 8.380 nan 0.000 0.444 122 L N 0.083 121.281 121.223 -0.042 0.000 2.691 122 L HA 0.146 4.489 4.340 0.004 0.000 0.185 122 L C 2.224 179.004 176.870 -0.150 0.000 1.081 122 L CA 0.655 55.435 54.840 -0.099 0.000 0.865 122 L CB -0.723 41.276 42.059 -0.100 0.000 1.370 122 L HN -0.156 nan 8.230 nan 0.000 0.488 123 Q N 0.213 119.938 119.800 -0.124 0.000 2.077 123 Q HA -0.238 4.104 4.340 0.004 0.000 0.206 123 Q C 1.968 177.906 176.000 -0.103 0.000 0.989 123 Q CA 2.574 58.303 55.803 -0.123 0.000 0.853 123 Q CB -0.222 28.460 28.738 -0.092 0.000 0.907 123 Q HN 0.624 nan 8.270 nan 0.000 0.418 124 A N -0.146 122.634 122.820 -0.066 0.000 1.908 124 A HA -0.154 4.169 4.320 0.004 0.000 0.218 124 A C 2.232 179.794 177.584 -0.037 0.000 1.181 124 A CA 1.636 53.651 52.037 -0.037 0.000 0.627 124 A CB -0.810 18.183 19.000 -0.013 0.000 0.818 124 A HN 0.328 nan 8.150 nan 0.000 0.445 125 V N 0.255 120.137 119.914 -0.053 0.000 2.343 125 V HA -0.282 3.840 4.120 0.004 0.000 0.247 125 V C 2.420 178.480 176.094 -0.058 0.000 1.051 125 V CA 2.058 64.340 62.300 -0.030 0.000 1.036 125 V CB -0.686 31.122 31.823 -0.026 0.000 0.654 125 V HN 0.578 nan 8.190 nan 0.000 0.451 126 I N -0.214 120.217 120.570 -0.232 0.000 2.179 126 I HA -0.251 3.922 4.170 0.004 0.000 0.242 126 I C 2.551 178.644 176.117 -0.040 0.000 1.088 126 I CA 1.728 62.852 61.300 -0.293 0.000 1.357 126 I CB -0.393 37.338 38.000 -0.448 0.000 1.051 126 I HN 0.381 nan 8.210 nan 0.000 0.409 127 E N 0.209 120.383 120.200 -0.043 0.000 2.072 127 E HA -0.199 4.153 4.350 0.004 0.000 0.191 127 E C 2.282 178.898 176.600 0.025 0.000 0.985 127 E CA 1.158 57.556 56.400 -0.004 0.000 0.801 127 E CB -0.033 29.657 29.700 -0.016 0.000 0.750 127 E HN 0.326 nan 8.360 nan 0.000 0.452 128 M N 0.337 119.954 119.600 0.027 0.000 2.175 128 M HA -0.098 4.384 4.480 0.004 0.000 0.264 128 M C 2.264 178.605 176.300 0.068 0.000 1.063 128 M CA 1.405 56.731 55.300 0.043 0.000 1.119 128 M CB -1.012 31.610 32.600 0.037 0.000 1.377 128 M HN 0.085 nan 8.290 nan 0.000 0.415 129 T N 0.701 115.313 114.554 0.097 0.000 2.674 129 T HA -0.145 4.208 4.350 0.004 0.000 0.265 129 T C 1.930 176.694 174.700 0.106 0.000 1.039 129 T CA 1.358 63.538 62.100 0.133 0.000 1.150 129 T CB -0.091 68.933 68.868 0.261 0.000 0.864 129 T HN 0.372 nan 8.240 nan 0.000 0.427 130 K N 0.828 121.291 120.400 0.105 0.000 2.097 130 K HA -0.035 4.288 4.320 0.004 0.000 0.206 130 K C 2.364 178.988 176.600 0.039 0.000 1.049 130 K CA 1.094 57.424 56.287 0.071 0.000 0.933 130 K CB -0.047 32.493 32.500 0.067 0.000 0.717 130 K HN 0.262 nan 8.250 nan 0.000 0.442 131 K N 0.503 120.932 120.400 0.048 0.000 2.228 131 K HA -0.066 4.256 4.320 0.004 0.000 0.202 131 K C 2.013 178.671 176.600 0.096 0.000 1.051 131 K CA 1.179 57.498 56.287 0.054 0.000 0.960 131 K CB 0.190 32.723 32.500 0.056 0.000 0.743 131 K HN 0.109 nan 8.250 nan 0.000 0.458 132 V N -1.321 118.654 119.914 0.102 0.000 3.052 132 V HA -0.007 4.115 4.120 0.004 0.000 0.254 132 V C 2.091 178.237 176.094 0.087 0.000 1.100 132 V CA 0.717 63.113 62.300 0.161 0.000 1.112 132 V CB -0.311 31.577 31.823 0.108 0.000 0.738 132 V HN 0.119 nan 8.190 nan 0.000 0.469 133 K N 2.098 122.513 120.400 0.025 0.000 2.049 133 K HA -0.202 4.120 4.320 0.004 0.000 0.219 133 K C 0.134 176.668 176.600 -0.111 0.000 1.056 133 K CA 2.853 59.126 56.287 -0.023 0.000 0.946 133 K CB -1.464 31.022 32.500 -0.023 0.000 0.723 133 K HN 0.535 nan 8.250 nan 0.000 0.453 134 P HA -0.188 nan 4.420 nan 0.000 0.219 134 P C 0.670 177.777 177.300 -0.320 0.000 1.146 134 P CA 1.581 64.488 63.100 -0.322 0.000 0.808 134 P CB -0.164 31.292 31.700 -0.406 0.000 0.779 135 H N -0.735 118.314 119.070 -0.035 0.000 2.482 135 H HA 0.161 4.719 4.556 0.004 0.000 0.286 135 H C 2.186 177.506 175.328 -0.014 0.000 1.017 135 H CA 0.663 56.700 56.048 -0.019 0.000 1.322 135 H CB -0.367 29.392 29.762 -0.006 0.000 1.426 135 H HN 0.195 nan 8.280 nan 0.000 0.546 136 L N 0.028 121.298 121.223 0.078 0.000 2.270 136 L HA -0.047 4.295 4.340 0.004 0.000 0.210 136 L C 2.452 179.341 176.870 0.033 0.000 1.104 136 L CA 0.224 55.099 54.840 0.058 0.000 0.804 136 L CB -0.091 42.001 42.059 0.055 0.000 0.937 136 L HN 0.021 nan 8.230 nan 0.000 0.450 137 V N 0.378 120.274 119.914 -0.030 0.000 2.358 137 V HA -0.252 3.870 4.120 0.004 0.000 0.246 137 V C 2.776 178.853 176.094 -0.028 0.000 1.047 137 V CA 1.833 64.088 62.300 -0.074 0.000 1.035 137 V CB -0.688 30.960 31.823 -0.292 0.000 0.658 137 V HN 0.460 nan 8.190 nan 0.000 0.452 138 A N 0.595 123.399 122.820 -0.026 0.000 1.902 138 A HA -0.173 4.149 4.320 0.004 0.000 0.217 138 A C 2.383 179.987 177.584 0.033 0.000 1.181 138 A CA 2.188 54.227 52.037 0.005 0.000 0.623 138 A CB -0.585 18.427 19.000 0.020 0.000 0.818 138 A HN 0.682 nan 8.150 nan 0.000 0.443 139 S N -1.538 114.190 115.700 0.047 0.000 2.575 139 S HA 0.173 4.646 4.470 0.004 0.000 0.215 139 S C 0.507 175.143 174.600 0.059 0.000 0.966 139 S CA 0.427 58.658 58.200 0.052 0.000 0.911 139 S CB -0.340 62.892 63.200 0.053 0.000 0.780 139 S HN 0.468 nan 8.310 nan 0.000 0.514 140 K N 1.332 121.772 120.400 0.067 0.000 3.257 140 K HA -0.128 4.195 4.320 0.004 0.000 0.270 140 K C 0.716 177.364 176.600 0.081 0.000 0.984 140 K CA 0.185 56.524 56.287 0.086 0.000 0.739 140 K CB -2.174 30.379 32.500 0.089 0.000 1.351 140 K HN 0.626 nan 8.250 nan 0.000 0.463 141 G N 0.760 109.602 108.800 0.071 0.000 2.485 141 G HA2 0.369 4.331 3.960 0.004 0.000 0.260 141 G HA3 0.369 4.331 3.960 0.004 0.000 0.260 141 G C -0.253 174.682 174.900 0.059 0.000 1.459 141 G CA -0.344 44.792 45.100 0.060 0.000 1.060 141 G HN 0.340 nan 8.290 nan 0.000 0.546 142 E N -1.765 118.459 120.200 0.041 0.000 2.433 142 E HA 0.561 4.913 4.350 0.004 0.000 0.278 142 E C -1.311 175.301 176.600 0.019 0.000 0.976 142 E CA -0.625 55.797 56.400 0.036 0.000 0.793 142 E CB 2.697 32.427 29.700 0.050 0.000 1.311 142 E HN 0.281 nan 8.360 nan 0.000 0.460 143 I N 1.193 121.776 120.570 0.022 0.000 2.619 143 I HA 0.412 4.585 4.170 0.004 0.000 0.292 143 I C -1.182 174.953 176.117 0.031 0.000 1.100 143 I CA -1.091 60.223 61.300 0.024 0.000 1.043 143 I CB 2.186 40.205 38.000 0.032 0.000 1.239 143 I HN 0.176 nan 8.210 nan 0.000 0.420 144 V N 5.286 125.224 119.914 0.039 0.000 2.482 144 V HA 0.428 4.551 4.120 0.004 0.000 0.295 144 V C -0.469 175.659 176.094 0.058 0.000 1.026 144 V CA -0.780 61.553 62.300 0.053 0.000 0.856 144 V CB 1.716 33.585 31.823 0.077 0.000 1.001 144 V HN 0.652 nan 8.190 nan 0.000 0.424 145 N N 2.516 121.251 118.700 0.059 0.000 2.472 145 N HA 0.633 5.375 4.740 0.004 0.000 0.289 145 N C -0.802 174.742 175.510 0.057 0.000 1.156 145 N CA -0.451 52.638 53.050 0.064 0.000 0.940 145 N CB 2.548 41.082 38.487 0.079 0.000 1.200 145 N HN 0.376 nan 8.380 nan 0.000 0.511 146 V N 0.818 120.765 119.914 0.055 0.000 2.313 146 V HA 0.256 4.378 4.120 0.004 0.000 0.278 146 V C 0.753 176.868 176.094 0.034 0.000 1.017 146 V CA -0.335 61.991 62.300 0.045 0.000 0.823 146 V CB 0.876 32.729 31.823 0.049 0.000 1.010 146 V HN 0.716 nan 8.190 nan 0.000 0.443 147 S N 3.679 119.388 115.700 0.016 0.000 3.161 147 S HA 0.750 5.222 4.470 0.004 0.000 0.214 147 S C 0.209 174.788 174.600 -0.036 0.000 1.105 147 S CA 0.321 58.514 58.200 -0.012 0.000 1.369 147 S CB 1.429 64.623 63.200 -0.010 0.000 0.959 147 S HN 0.899 nan 8.310 nan 0.000 0.572 148 S N -1.320 114.347 115.700 -0.055 0.000 2.586 148 S HA 0.248 4.720 4.470 0.004 0.000 0.277 148 S C 0.450 175.026 174.600 -0.041 0.000 1.131 148 S CA -0.130 58.037 58.200 -0.054 0.000 0.848 148 S CB 0.211 63.359 63.200 -0.087 0.000 1.091 148 S HN 0.781 nan 8.310 nan 0.000 0.453 149 I N 1.582 122.144 120.570 -0.014 0.000 2.756 149 I HA 0.094 4.266 4.170 0.004 0.000 0.262 149 I C 1.433 177.553 176.117 0.005 0.000 1.225 149 I CA 0.881 62.181 61.300 -0.000 0.000 1.472 149 I CB -0.410 37.597 38.000 0.013 0.000 1.094 149 I HN 0.379 nan 8.210 nan 0.000 0.454 150 V N 1.983 121.898 119.914 0.001 0.000 3.078 150 V HA -0.127 3.995 4.120 0.004 0.000 0.265 150 V C 2.875 178.954 176.094 -0.025 0.000 1.122 150 V CA 1.505 63.814 62.300 0.015 0.000 1.141 150 V CB -0.754 31.100 31.823 0.051 0.000 0.735 150 V HN 0.642 nan 8.190 nan 0.000 0.498 151 A N -0.624 122.165 122.820 -0.051 0.000 2.121 151 A HA 0.427 4.749 4.320 0.004 0.000 0.218 151 A C 1.294 178.873 177.584 -0.007 0.000 1.154 151 A CA 1.346 53.357 52.037 -0.043 0.000 0.679 151 A CB -0.267 18.706 19.000 -0.045 0.000 0.795 151 A HN 0.966 nan 8.150 nan 0.000 0.458 152 G N -1.857 106.945 108.800 0.002 0.000 2.359 152 G HA2 0.192 4.154 3.960 0.004 0.000 0.303 152 G HA3 0.192 4.154 3.960 0.004 0.000 0.303 152 G C -2.146 172.761 174.900 0.011 0.000 1.293 152 G CA -0.093 45.015 45.100 0.012 0.000 0.964 152 G HN 0.017 nan 8.290 nan 0.000 0.531 153 P HA 0.031 nan 4.420 nan 0.000 0.233 153 P C 0.534 177.846 177.300 0.020 0.000 1.167 153 P CA 0.703 63.812 63.100 0.015 0.000 0.770 153 P CB 0.257 31.965 31.700 0.013 0.000 0.837 154 Q N 0.210 120.024 119.800 0.023 0.000 2.299 154 Q HA 0.480 4.823 4.340 0.004 0.000 0.246 154 Q C 0.248 176.268 176.000 0.034 0.000 0.935 154 Q CA -0.612 55.208 55.803 0.029 0.000 0.887 154 Q CB 0.743 29.501 28.738 0.033 0.000 1.223 154 Q HN 0.077 nan 8.270 nan 0.000 0.439 155 A N 2.226 125.067 122.820 0.035 0.000 2.386 155 A HA 0.137 4.460 4.320 0.004 0.000 0.248 155 A C -0.388 177.226 177.584 0.050 0.000 1.082 155 A CA -0.191 51.868 52.037 0.037 0.000 0.789 155 A CB 0.426 19.445 19.000 0.031 0.000 1.025 155 A HN 0.596 nan 8.150 nan 0.000 0.490 156 Q N 1.677 121.511 119.800 0.055 0.000 2.932 156 Q HA 0.218 4.561 4.340 0.004 0.000 0.248 156 Q C -2.145 173.896 176.000 0.068 0.000 0.982 156 Q CA -1.435 54.418 55.803 0.082 0.000 0.730 156 Q CB 1.517 30.322 28.738 0.110 0.000 1.249 156 Q HN 0.677 nan 8.270 nan 0.000 0.476 157 P HA -0.114 nan 4.420 nan 0.000 0.230 157 P C 0.080 177.381 177.300 0.002 0.000 1.158 157 P CA 0.873 63.983 63.100 0.016 0.000 0.769 157 P CB 0.774 32.483 31.700 0.016 0.000 0.807 158 D N -0.093 120.347 120.400 0.066 0.000 2.255 158 D HA 0.020 4.663 4.640 0.004 0.000 0.224 158 D C 0.402 176.684 176.300 -0.030 0.000 0.997 158 D CA 0.848 54.883 54.000 0.057 0.000 0.906 158 D CB -0.591 40.341 40.800 0.221 0.000 1.047 158 D HN 0.157 nan 8.370 nan 0.000 0.458 159 F N 1.906 121.860 119.950 0.007 0.000 2.395 159 F HA 0.276 4.805 4.527 0.004 0.000 0.347 159 F C 1.484 177.299 175.800 0.025 0.000 1.157 159 F CA -0.340 57.675 58.000 0.025 0.000 1.272 159 F CB 0.026 39.087 39.000 0.102 0.000 1.607 159 F HN -0.140 nan 8.300 nan 0.000 0.571 160 L N 0.169 121.348 121.223 -0.075 0.000 2.042 160 L HA -0.269 4.073 4.340 0.004 0.000 0.210 160 L C 1.866 178.734 176.870 -0.003 0.000 1.076 160 L CA 1.596 56.360 54.840 -0.127 0.000 0.749 160 L CB -0.627 41.219 42.059 -0.356 0.000 0.893 160 L HN 0.402 nan 8.230 nan 0.000 0.432 161 Y N -1.458 118.967 120.300 0.208 0.000 2.242 161 Y HA -0.249 4.303 4.550 0.004 0.000 0.291 161 Y C 2.520 178.562 175.900 0.236 0.000 1.137 161 Y CA 0.694 58.931 58.100 0.229 0.000 1.181 161 Y CB -1.121 37.480 38.460 0.235 0.000 0.989 161 Y HN 0.112 nan 8.280 nan 0.000 0.527 162 Y N 0.571 121.050 120.300 0.298 0.000 2.242 162 Y HA -0.107 4.445 4.550 0.004 0.000 0.291 162 Y C 2.358 178.364 175.900 0.177 0.000 1.137 162 Y CA 0.890 59.131 58.100 0.234 0.000 1.181 162 Y CB -0.625 37.993 38.460 0.263 0.000 0.989 162 Y HN 0.027 nan 8.280 nan 0.000 0.527 163 A N 1.165 124.046 122.820 0.102 0.000 1.873 163 A HA -0.142 4.181 4.320 0.004 0.000 0.215 163 A C 2.274 179.850 177.584 -0.013 0.000 1.186 163 A CA 1.920 53.944 52.037 -0.021 0.000 0.616 163 A CB -1.400 17.644 19.000 0.074 0.000 0.823 163 A HN 0.689 nan 8.150 nan 0.000 0.442 164 I N -3.111 117.505 120.570 0.077 0.000 2.676 164 I HA 0.032 4.205 4.170 0.004 0.000 0.259 164 I C 2.234 178.391 176.117 0.067 0.000 1.194 164 I CA 1.250 62.605 61.300 0.091 0.000 1.473 164 I CB -0.386 37.714 38.000 0.167 0.000 1.096 164 I HN 0.180 nan 8.210 nan 0.000 0.443 165 A N 1.924 124.774 122.820 0.050 0.000 1.897 165 A HA -0.072 4.250 4.320 0.004 0.000 0.215 165 A C 2.314 179.874 177.584 -0.041 0.000 1.181 165 A CA 1.094 53.136 52.037 0.009 0.000 0.620 165 A CB -0.341 18.672 19.000 0.021 0.000 0.821 165 A HN 0.279 nan 8.150 nan 0.000 0.443 166 K N 0.056 120.385 120.400 -0.119 0.000 2.103 166 K HA 0.047 4.369 4.320 0.004 0.000 0.204 166 K C 2.201 178.769 176.600 -0.053 0.000 1.052 166 K CA 1.219 57.427 56.287 -0.131 0.000 0.945 166 K CB -0.741 31.600 32.500 -0.266 0.000 0.722 166 K HN 0.430 nan 8.250 nan 0.000 0.443 167 A N 1.441 124.242 122.820 -0.033 0.000 1.933 167 A HA -0.069 4.254 4.320 0.004 0.000 0.218 167 A C 2.380 179.979 177.584 0.025 0.000 1.175 167 A CA 1.937 53.975 52.037 0.001 0.000 0.628 167 A CB -0.478 18.531 19.000 0.015 0.000 0.814 167 A HN 0.284 nan 8.150 nan 0.000 0.444 168 A N -0.349 122.490 122.820 0.031 0.000 1.930 168 A HA 0.004 4.327 4.320 0.004 0.000 0.217 168 A C 2.172 179.800 177.584 0.074 0.000 1.175 168 A CA 1.321 53.389 52.037 0.052 0.000 0.627 168 A CB -0.579 18.446 19.000 0.041 0.000 0.815 168 A HN 0.605 nan 8.150 nan 0.000 0.443 169 L N -0.418 120.834 121.223 0.048 0.000 2.042 169 L HA -0.232 4.110 4.340 0.004 0.000 0.210 169 L C 1.804 178.739 176.870 0.109 0.000 1.076 169 L CA 2.231 57.120 54.840 0.081 0.000 0.749 169 L CB -0.465 41.613 42.059 0.032 0.000 0.893 169 L HN 0.313 nan 8.230 nan 0.000 0.432 170 D N -0.546 119.889 120.400 0.059 0.000 2.117 170 D HA -0.252 4.390 4.640 0.004 0.000 0.197 170 D C 2.103 178.433 176.300 0.050 0.000 0.987 170 D CA 1.291 55.318 54.000 0.044 0.000 0.829 170 D CB -0.108 40.704 40.800 0.020 0.000 0.961 170 D HN 0.353 nan 8.370 nan 0.000 0.460 171 Q N -0.691 119.148 119.800 0.064 0.000 2.230 171 Q HA -0.141 4.201 4.340 0.004 0.000 0.202 171 Q C 1.855 177.900 176.000 0.076 0.000 0.963 171 Q CA 0.964 56.801 55.803 0.055 0.000 0.866 171 Q CB -0.444 28.330 28.738 0.059 0.000 0.931 171 Q HN 0.384 nan 8.270 nan 0.000 0.452 172 Y N 0.031 120.333 120.300 0.003 0.000 2.200 172 Y HA -0.128 4.425 4.550 0.004 0.000 0.290 172 Y C 2.026 177.928 175.900 0.003 0.000 1.137 172 Y CA 2.024 60.127 58.100 0.006 0.000 1.163 172 Y CB -0.391 38.074 38.460 0.008 0.000 0.988 172 Y HN 0.124 nan 8.280 nan 0.000 0.518 173 T N 0.559 115.132 114.554 0.033 0.000 2.708 173 T HA -0.174 4.178 4.350 0.004 0.000 0.266 173 T C 1.976 176.621 174.700 -0.092 0.000 1.037 173 T CA 1.761 63.840 62.100 -0.034 0.000 1.146 173 T CB -0.194 68.688 68.868 0.023 0.000 0.865 173 T HN 0.299 nan 8.240 nan 0.000 0.435 174 R N 0.771 121.234 120.500 -0.062 0.000 2.083 174 R HA -0.048 4.294 4.340 0.004 0.000 0.237 174 R C 2.910 179.149 176.300 -0.102 0.000 1.137 174 R CA 1.614 57.672 56.100 -0.070 0.000 0.951 174 R CB -0.365 29.909 30.300 -0.043 0.000 0.851 174 R HN 0.276 nan 8.270 nan 0.000 0.434 175 S N -0.106 115.520 115.700 -0.124 0.000 2.371 175 S HA -0.109 4.363 4.470 0.004 0.000 0.224 175 S C 2.094 176.575 174.600 -0.199 0.000 1.029 175 S CA 1.793 59.908 58.200 -0.141 0.000 0.978 175 S CB -0.259 62.872 63.200 -0.114 0.000 0.833 175 S HN 0.565 nan 8.310 nan 0.000 0.466 176 T N 0.984 115.339 114.554 -0.331 0.000 2.915 176 T HA 0.125 4.477 4.350 0.004 0.000 0.269 176 T C 1.887 176.486 174.700 -0.167 0.000 1.071 176 T CA 0.948 62.865 62.100 -0.306 0.000 1.132 176 T CB -0.442 68.142 68.868 -0.474 0.000 0.878 176 T HN 0.322 nan 8.240 nan 0.000 0.479 177 A N 1.974 124.704 122.820 -0.150 0.000 1.902 177 A HA 0.082 4.404 4.320 0.004 0.000 0.217 177 A C 2.365 179.883 177.584 -0.109 0.000 1.181 177 A CA 1.251 53.223 52.037 -0.108 0.000 0.623 177 A CB -0.636 18.304 19.000 -0.101 0.000 0.818 177 A HN 0.465 nan 8.150 nan 0.000 0.443 178 I N 0.164 120.666 120.570 -0.114 0.000 2.286 178 I HA -0.156 4.016 4.170 0.004 0.000 0.245 178 I C 2.109 178.154 176.117 -0.121 0.000 1.104 178 I CA 1.906 63.139 61.300 -0.112 0.000 1.397 178 I CB -1.370 36.572 38.000 -0.097 0.000 1.072 178 I HN 0.385 nan 8.210 nan 0.000 0.417 179 D N 0.973 121.306 120.400 -0.111 0.000 2.097 179 D HA -0.132 4.510 4.640 0.004 0.000 0.197 179 D C 2.195 178.417 176.300 -0.129 0.000 0.984 179 D CA 1.108 55.046 54.000 -0.104 0.000 0.826 179 D CB -0.001 40.761 40.800 -0.063 0.000 0.973 179 D HN 0.253 nan 8.370 nan 0.000 0.460 180 L N -0.095 121.092 121.223 -0.061 0.000 2.552 180 L HA 0.176 4.519 4.340 0.004 0.000 0.227 180 L C 2.296 179.126 176.870 -0.067 0.000 1.146 180 L CA 0.458 55.318 54.840 0.033 0.000 0.858 180 L CB -0.333 41.785 42.059 0.097 0.000 0.969 180 L HN 0.048 nan 8.230 nan 0.000 0.451 181 A N 1.620 124.357 122.820 -0.137 0.000 2.070 181 A HA -0.200 4.122 4.320 0.004 0.000 0.220 181 A C 2.303 179.771 177.584 -0.193 0.000 1.159 181 A CA 1.523 53.483 52.037 -0.128 0.000 0.656 181 A CB -0.339 18.585 19.000 -0.126 0.000 0.800 181 A HN 0.560 nan 8.150 nan 0.000 0.453 182 K N -1.543 118.616 120.400 -0.402 0.000 2.362 182 K HA -0.039 4.283 4.320 0.004 0.000 0.200 182 K C 0.408 176.712 176.600 -0.494 0.000 1.046 182 K CA 1.279 57.260 56.287 -0.510 0.000 0.952 182 K CB -0.332 31.737 32.500 -0.719 0.000 0.753 182 K HN 0.371 nan 8.250 nan 0.000 0.466 183 F N 0.479 120.430 119.950 0.002 0.000 2.653 183 F HA 0.382 4.912 4.527 0.004 0.000 0.304 183 F C 1.295 177.107 175.800 0.020 0.000 1.092 183 F CA -0.420 57.584 58.000 0.008 0.000 1.279 183 F CB 0.743 39.743 39.000 0.001 0.000 1.044 183 F HN 0.257 nan 8.300 nan 0.000 0.564 184 G N 1.029 109.899 108.800 0.115 0.000 2.143 184 G HA2 -0.293 3.669 3.960 0.004 0.000 0.249 184 G HA3 -0.293 3.669 3.960 0.004 0.000 0.249 184 G C 0.218 175.184 174.900 0.110 0.000 0.981 184 G CA -0.115 45.052 45.100 0.112 0.000 0.665 184 G HN 0.318 nan 8.290 nan 0.000 0.528 185 I N 0.382 121.016 120.570 0.107 0.000 2.499 185 I HA 0.458 4.630 4.170 0.004 0.000 0.296 185 I C 0.844 176.981 176.117 0.033 0.000 0.992 185 I CA -0.622 60.730 61.300 0.086 0.000 1.297 185 I CB 1.086 39.155 38.000 0.114 0.000 1.410 185 I HN -0.028 nan 8.210 nan 0.000 0.507 186 R N 4.803 125.317 120.500 0.023 0.000 2.360 186 R HA 0.583 4.926 4.340 0.004 0.000 0.318 186 R C -1.397 174.895 176.300 -0.013 0.000 0.950 186 R CA -0.692 55.397 56.100 -0.018 0.000 0.837 186 R CB 2.064 32.348 30.300 -0.027 0.000 1.165 186 R HN 0.332 nan 8.270 nan 0.000 0.458 187 V N 4.053 123.947 119.914 -0.033 0.000 2.459 187 V HA 0.444 4.566 4.120 0.004 0.000 0.295 187 V C -0.061 176.014 176.094 -0.031 0.000 1.029 187 V CA -0.664 61.622 62.300 -0.025 0.000 0.874 187 V CB 1.582 33.380 31.823 -0.042 0.000 0.985 187 V HN 0.770 nan 8.190 nan 0.000 0.438 188 N N 1.665 120.361 118.700 -0.007 0.000 3.316 188 N HA 0.665 5.407 4.740 0.004 0.000 0.300 188 N C -1.014 174.509 175.510 0.023 0.000 1.567 188 N CA -0.422 52.628 53.050 -0.001 0.000 0.821 188 N CB 2.264 40.753 38.487 0.002 0.000 1.748 188 N HN 0.671 nan 8.380 nan 0.000 0.603 189 S N -0.757 114.961 115.700 0.031 0.000 2.636 189 S HA 0.640 5.112 4.470 0.004 0.000 0.268 189 S C -2.100 172.526 174.600 0.045 0.000 1.159 189 S CA -0.541 57.684 58.200 0.040 0.000 0.815 189 S CB 1.162 64.382 63.200 0.034 0.000 1.130 189 S HN 0.287 nan 8.310 nan 0.000 0.471 190 V N 1.573 121.512 119.914 0.043 0.000 2.760 190 V HA 0.803 4.925 4.120 0.004 0.000 0.309 190 V C -1.215 174.892 176.094 0.022 0.000 1.077 190 V CA -0.238 62.085 62.300 0.038 0.000 0.910 190 V CB 2.176 34.028 31.823 0.048 0.000 1.008 190 V HN 0.895 nan 8.190 nan 0.000 0.424 191 S N 8.171 123.879 115.700 0.013 0.000 2.577 191 S HA 0.533 5.006 4.470 0.004 0.000 0.294 191 S C -2.764 171.833 174.600 -0.005 0.000 1.161 191 S CA -0.949 57.251 58.200 -0.000 0.000 1.143 191 S CB 1.337 64.535 63.200 -0.003 0.000 0.991 191 S HN 0.700 nan 8.310 nan 0.000 0.475 192 P HA 0.327 nan 4.420 nan 0.000 0.274 192 P C 0.569 177.857 177.300 -0.020 0.000 1.231 192 P CA -0.126 62.963 63.100 -0.018 0.000 0.790 192 P CB 0.673 32.354 31.700 -0.032 0.000 0.951 193 G N 1.049 109.841 108.800 -0.013 0.000 2.773 193 G HA2 0.394 4.356 3.960 0.004 0.000 0.186 193 G HA3 0.394 4.356 3.960 0.004 0.000 0.186 193 G C -0.426 174.473 174.900 -0.002 0.000 1.411 193 G CA -0.722 44.379 45.100 0.000 0.000 1.054 193 G HN 0.505 nan 8.290 nan 0.000 0.579 194 M N 0.853 120.466 119.600 0.021 0.000 2.246 194 M HA 0.436 4.918 4.480 0.004 0.000 0.350 194 M C -1.098 175.194 176.300 -0.014 0.000 1.406 194 M CA 0.035 55.359 55.300 0.040 0.000 1.089 194 M CB 0.627 33.266 32.600 0.065 0.000 1.782 194 M HN 0.226 nan 8.290 nan 0.000 0.457 195 V N 6.191 126.083 119.914 -0.036 0.000 2.686 195 V HA 0.328 4.450 4.120 0.004 0.000 0.306 195 V C -0.901 175.103 176.094 -0.151 0.000 1.065 195 V CA -0.622 61.628 62.300 -0.084 0.000 0.894 195 V CB 2.345 34.136 31.823 -0.053 0.000 1.004 195 V HN 0.915 nan 8.190 nan 0.000 0.424 196 E N 4.710 124.718 120.200 -0.321 0.000 2.159 196 E HA 0.389 4.741 4.350 0.004 0.000 0.272 196 E C 0.204 176.721 176.600 -0.138 0.000 1.138 196 E CA 0.222 56.330 56.400 -0.486 0.000 0.915 196 E CB 0.783 30.071 29.700 -0.687 0.000 1.028 196 E HN 0.908 nan 8.360 nan 0.000 0.423 197 T N -1.303 113.268 114.554 0.029 0.000 2.565 197 T HA 0.421 4.774 4.350 0.004 0.000 0.253 197 T C 1.012 175.809 174.700 0.162 0.000 0.868 197 T CA -0.204 61.948 62.100 0.086 0.000 1.213 197 T CB 0.800 69.726 68.868 0.096 0.000 1.518 197 T HN 0.248 nan 8.240 nan 0.000 0.474 198 G N -0.807 108.084 108.800 0.152 0.000 3.088 198 G HA2 0.230 4.192 3.960 0.004 0.000 0.217 198 G HA3 0.230 4.192 3.960 0.004 0.000 0.217 198 G C 0.868 175.848 174.900 0.134 0.000 1.159 198 G CA -0.215 44.961 45.100 0.126 0.000 0.760 198 G HN 0.483 nan 8.290 nan 0.000 0.550 199 F N 3.167 123.136 119.950 0.031 0.000 2.043 199 F HA -0.263 4.266 4.527 0.004 0.000 0.297 199 F C 3.054 178.822 175.800 -0.053 0.000 1.118 199 F CA 2.568 60.559 58.000 -0.015 0.000 1.202 199 F CB -0.487 38.511 39.000 -0.003 0.000 0.965 199 F HN 0.233 nan 8.300 nan 0.000 0.482 200 T N -1.942 112.692 114.554 0.132 0.000 2.788 200 T HA -0.250 4.102 4.350 0.004 0.000 0.268 200 T C 1.793 176.424 174.700 -0.115 0.000 1.044 200 T CA 1.508 63.578 62.100 -0.049 0.000 1.139 200 T CB -0.989 67.877 68.868 -0.003 0.000 0.867 200 T HN 0.368 nan 8.240 nan 0.000 0.454 201 N N 2.511 121.184 118.700 -0.044 0.000 2.120 201 N HA -0.015 4.728 4.740 0.004 0.000 0.188 201 N C 2.107 177.556 175.510 -0.102 0.000 1.024 201 N CA 1.663 54.679 53.050 -0.056 0.000 0.852 201 N CB -0.809 37.672 38.487 -0.009 0.000 1.003 201 N HN 0.507 nan 8.380 nan 0.000 0.424 202 A N 0.220 122.958 122.820 -0.137 0.000 2.024 202 A HA -0.119 4.203 4.320 0.004 0.000 0.220 202 A C 2.164 179.615 177.584 -0.222 0.000 1.164 202 A CA 1.390 53.321 52.037 -0.176 0.000 0.643 202 A CB -0.576 18.289 19.000 -0.225 0.000 0.806 202 A HN 0.467 nan 8.150 nan 0.000 0.451 203 M N -2.180 117.252 119.600 -0.280 0.000 2.506 203 M HA 0.134 4.617 4.480 0.004 0.000 0.260 203 M C 1.483 177.699 176.300 -0.140 0.000 1.104 203 M CA 1.022 56.168 55.300 -0.256 0.000 1.112 203 M CB 0.217 32.601 32.600 -0.360 0.000 1.401 203 M HN 0.648 nan 8.290 nan 0.000 0.473 204 G N 0.549 109.275 108.800 -0.123 0.000 2.192 204 G HA2 -0.171 3.792 3.960 0.004 0.000 0.193 204 G HA3 -0.171 3.792 3.960 0.004 0.000 0.193 204 G C 0.092 174.942 174.900 -0.084 0.000 0.999 204 G CA -0.537 44.511 45.100 -0.087 0.000 0.659 204 G HN 0.320 nan 8.290 nan 0.000 0.503 205 M N 1.777 121.313 119.600 -0.106 0.000 2.184 205 M HA 0.313 4.795 4.480 0.004 0.000 0.351 205 M C -2.117 174.133 176.300 -0.083 0.000 1.395 205 M CA -1.406 53.829 55.300 -0.108 0.000 1.117 205 M CB 0.558 33.065 32.600 -0.156 0.000 1.708 205 M HN -0.092 nan 8.290 nan 0.000 0.468 206 P HA -0.046 nan 4.420 nan 0.000 0.267 206 P C -0.058 177.211 177.300 -0.052 0.000 1.200 206 P CA -0.015 63.055 63.100 -0.050 0.000 0.772 206 P CB 0.533 32.208 31.700 -0.042 0.000 0.855 207 D N 1.680 122.062 120.400 -0.030 0.000 2.158 207 D HA -0.194 4.449 4.640 0.004 0.000 0.197 207 D C 1.616 177.898 176.300 -0.030 0.000 0.995 207 D CA 1.568 55.557 54.000 -0.018 0.000 0.846 207 D CB -0.046 40.761 40.800 0.010 0.000 0.941 207 D HN 0.572 nan 8.370 nan 0.000 0.456 208 Q N 0.381 120.167 119.800 -0.024 0.000 2.084 208 Q HA -0.077 4.266 4.340 0.004 0.000 0.202 208 Q C 2.329 178.305 176.000 -0.040 0.000 0.978 208 Q CA 1.288 57.079 55.803 -0.019 0.000 0.844 208 Q CB -0.123 28.609 28.738 -0.010 0.000 0.898 208 Q HN 0.227 nan 8.270 nan 0.000 0.426 209 A N 0.781 123.567 122.820 -0.057 0.000 1.877 209 A HA -0.197 4.125 4.320 0.004 0.000 0.216 209 A C 2.321 179.837 177.584 -0.113 0.000 1.186 209 A CA 1.781 53.776 52.037 -0.070 0.000 0.620 209 A CB -0.649 18.303 19.000 -0.081 0.000 0.822 209 A HN 0.262 nan 8.150 nan 0.000 0.443 210 S N -0.689 114.896 115.700 -0.192 0.000 2.365 210 S HA -0.246 4.227 4.470 0.004 0.000 0.225 210 S C 2.140 176.331 174.600 -0.681 0.000 1.039 210 S CA 1.795 59.737 58.200 -0.430 0.000 1.033 210 S CB -0.344 62.621 63.200 -0.392 0.000 0.887 210 S HN 0.653 nan 8.310 nan 0.000 0.447 211 Q N 1.387 120.996 119.800 -0.317 0.000 2.124 211 Q HA -0.048 4.294 4.340 0.004 0.000 0.202 211 Q C 2.070 178.059 176.000 -0.018 0.000 0.977 211 Q CA 1.324 57.070 55.803 -0.096 0.000 0.850 211 Q CB -0.153 28.604 28.738 0.031 0.000 0.901 211 Q HN 0.127 nan 8.270 nan 0.000 0.429 212 K N -0.536 119.855 120.400 -0.016 0.000 2.097 212 K HA -0.107 4.216 4.320 0.004 0.000 0.205 212 K C 1.851 178.517 176.600 0.110 0.000 1.050 212 K CA 0.907 57.229 56.287 0.058 0.000 0.938 212 K CB -0.494 32.030 32.500 0.040 0.000 0.718 212 K HN 0.296 nan 8.250 nan 0.000 0.442 213 F N 0.985 120.862 119.950 -0.120 0.000 2.113 213 F HA -0.227 4.303 4.527 0.004 0.000 0.297 213 F C 1.781 177.647 175.800 0.110 0.000 1.103 213 F CA 1.440 59.396 58.000 -0.074 0.000 1.248 213 F CB -0.595 38.289 39.000 -0.194 0.000 0.999 213 F HN -0.026 nan 8.300 nan 0.000 0.475 214 Y N 0.798 121.070 120.300 -0.046 0.000 2.145 214 Y HA -0.217 4.336 4.550 0.004 0.000 0.286 214 Y C 2.480 178.333 175.900 -0.079 0.000 1.145 214 Y CA 1.338 59.353 58.100 -0.140 0.000 1.148 214 Y CB -1.787 36.677 38.460 0.007 0.000 0.981 214 Y HN 0.111 nan 8.280 nan 0.000 0.507 215 N N -0.355 118.450 118.700 0.175 0.000 2.069 215 N HA -0.199 4.543 4.740 0.004 0.000 0.191 215 N C 1.827 177.416 175.510 0.131 0.000 1.031 215 N CA 1.338 54.466 53.050 0.131 0.000 0.852 215 N CB -1.060 37.503 38.487 0.126 0.000 1.018 215 N HN 0.325 nan 8.380 nan 0.000 0.423 216 F N 1.402 121.353 119.950 0.001 0.000 2.102 216 F HA -0.084 4.445 4.527 0.004 0.000 0.298 216 F C 2.228 178.011 175.800 -0.028 0.000 1.105 216 F CA 1.194 59.194 58.000 0.000 0.000 1.239 216 F CB -0.109 38.837 39.000 -0.090 0.000 0.991 216 F HN -0.091 nan 8.300 nan 0.000 0.474 217 M N 0.258 119.914 119.600 0.094 0.000 2.086 217 M HA -0.168 4.314 4.480 0.004 0.000 0.261 217 M C 2.519 178.808 176.300 -0.019 0.000 1.067 217 M CA 1.760 57.040 55.300 -0.032 0.000 1.116 217 M CB -1.894 30.533 32.600 -0.288 0.000 1.348 217 M HN 0.318 nan 8.290 nan 0.000 0.407 218 A N 0.081 122.891 122.820 -0.015 0.000 1.969 218 A HA -0.086 4.236 4.320 0.004 0.000 0.218 218 A C 2.265 179.834 177.584 -0.025 0.000 1.169 218 A CA 1.953 53.981 52.037 -0.015 0.000 0.635 218 A CB -0.695 18.304 19.000 -0.001 0.000 0.810 218 A HN 0.615 nan 8.150 nan 0.000 0.445 219 S N -1.278 114.410 115.700 -0.020 0.000 2.593 219 S HA 0.095 4.567 4.470 0.004 0.000 0.217 219 S C 0.127 174.582 174.600 -0.241 0.000 0.966 219 S CA -0.206 57.933 58.200 -0.102 0.000 0.914 219 S CB -0.374 62.759 63.200 -0.111 0.000 0.776 219 S HN 0.541 nan 8.310 nan 0.000 0.523 220 H N 2.104 121.025 119.070 -0.250 0.000 2.595 220 H HA 0.394 4.952 4.556 0.004 0.000 0.313 220 H C 1.102 176.349 175.328 -0.134 0.000 1.023 220 H CA -0.647 55.256 56.048 -0.241 0.000 1.218 220 H CB 1.617 31.166 29.762 -0.355 0.000 1.403 220 H HN 0.313 nan 8.280 nan 0.000 0.477 221 K N 3.028 123.392 120.400 -0.061 0.000 2.152 221 K HA -0.185 4.138 4.320 0.004 0.000 0.206 221 K C 1.253 177.847 176.600 -0.012 0.000 1.048 221 K CA 1.756 58.018 56.287 -0.040 0.000 0.933 221 K CB 0.223 32.690 32.500 -0.056 0.000 0.721 221 K HN 0.633 nan 8.250 nan 0.000 0.447 222 E N 0.870 121.073 120.200 0.005 0.000 2.418 222 E HA -0.110 4.243 4.350 0.004 0.000 0.197 222 E C 1.416 178.032 176.600 0.027 0.000 1.026 222 E CA 0.938 57.343 56.400 0.009 0.000 0.862 222 E CB -0.300 29.398 29.700 -0.003 0.000 0.799 222 E HN 0.450 nan 8.360 nan 0.000 0.518 223 C N 0.719 120.046 119.300 0.045 0.000 2.611 223 C HA 0.336 4.798 4.460 0.004 0.000 0.283 223 C C 1.411 176.413 174.990 0.021 0.000 1.340 223 C CA -0.013 59.035 59.018 0.049 0.000 1.716 223 C CB 0.057 27.840 27.740 0.071 0.000 2.134 223 C HN 0.287 nan 8.230 nan 0.000 0.526 224 I N 0.841 121.414 120.570 0.005 0.000 2.583 224 I HA 0.214 4.386 4.170 0.004 0.000 0.276 224 I C -2.089 174.015 176.117 -0.023 0.000 1.089 224 I CA -1.315 59.977 61.300 -0.013 0.000 1.103 224 I CB 1.582 39.567 38.000 -0.025 0.000 1.209 224 I HN 0.008 nan 8.210 nan 0.000 0.484 225 P HA -0.191 nan 4.420 nan 0.000 0.218 225 P C 1.614 178.891 177.300 -0.038 0.000 1.146 225 P CA 1.068 64.150 63.100 -0.030 0.000 0.820 225 P CB 0.359 32.044 31.700 -0.025 0.000 0.778 226 I N -1.383 119.161 120.570 -0.043 0.000 2.830 226 I HA 0.099 4.271 4.170 0.004 0.000 0.263 226 I C 1.461 177.550 176.117 -0.047 0.000 1.230 226 I CA 1.096 62.365 61.300 -0.052 0.000 1.480 226 I CB -1.111 36.847 38.000 -0.070 0.000 1.095 226 I HN 0.143 nan 8.210 nan 0.000 0.455 227 G N 0.401 109.175 108.800 -0.043 0.000 2.148 227 G HA2 -0.081 3.882 3.960 0.004 0.000 0.254 227 G HA3 -0.081 3.882 3.960 0.004 0.000 0.254 227 G C 0.353 175.234 174.900 -0.032 0.000 0.981 227 G CA 0.252 45.327 45.100 -0.041 0.000 0.670 227 G HN 1.092 nan 8.290 nan 0.000 0.528 228 A N -1.051 121.752 122.820 -0.029 0.000 2.520 228 A HA 1.013 5.335 4.320 0.004 0.000 0.298 228 A C 0.135 177.712 177.584 -0.011 0.000 1.051 228 A CA 0.504 52.534 52.037 -0.012 0.000 0.690 228 A CB 1.093 20.094 19.000 0.002 0.000 1.281 228 A HN 2.071 nan 8.150 nan 0.000 0.402 229 A N 0.936 123.749 122.820 -0.012 0.000 2.462 229 A HA 0.578 4.901 4.320 0.004 0.000 0.243 229 A C 0.925 178.511 177.584 0.004 0.000 1.076 229 A CA 0.411 52.423 52.037 -0.042 0.000 0.773 229 A CB -0.057 18.881 19.000 -0.104 0.000 1.010 229 A HN 2.097 nan 8.150 nan 0.000 0.493 230 G N 1.101 109.903 108.800 0.003 0.000 2.491 230 G HA2 0.442 4.404 3.960 0.004 0.000 0.242 230 G HA3 0.442 4.404 3.960 0.004 0.000 0.242 230 G C -0.130 174.791 174.900 0.035 0.000 1.266 230 G CA -0.331 44.846 45.100 0.128 0.000 0.844 230 G HN 0.763 nan 8.290 nan 0.000 0.571 231 K N 2.373 122.786 120.400 0.022 0.000 2.267 231 K HA 0.285 4.607 4.320 0.004 0.000 0.246 231 K C -1.849 174.630 176.600 -0.201 0.000 0.954 231 K CA -1.816 54.303 56.287 -0.280 0.000 0.824 231 K CB 2.838 34.965 32.500 -0.622 0.000 1.167 231 K HN 0.077 nan 8.250 nan 0.000 0.431 232 P HA -0.192 nan 4.420 nan 0.000 0.216 232 P C 0.289 177.543 177.300 -0.076 0.000 1.150 232 P CA 1.359 64.414 63.100 -0.076 0.000 0.843 232 P CB 0.334 32.001 31.700 -0.056 0.000 0.787 233 E N -1.647 118.467 120.200 -0.144 0.000 2.118 233 E HA -0.205 4.147 4.350 0.004 0.000 0.195 233 E C 1.862 178.441 176.600 -0.034 0.000 0.992 233 E CA 1.237 57.571 56.400 -0.111 0.000 0.804 233 E CB -1.129 28.477 29.700 -0.156 0.000 0.741 233 E HN 0.536 nan 8.360 nan 0.000 0.458 234 H N -0.537 118.511 119.070 -0.037 0.000 2.387 234 H HA -0.058 4.501 4.556 0.004 0.000 0.299 234 H C 1.827 177.137 175.328 -0.031 0.000 1.099 234 H CA 1.124 57.149 56.048 -0.038 0.000 1.315 234 H CB 0.002 29.737 29.762 -0.044 0.000 1.380 234 H HN 0.138 nan 8.280 nan 0.000 0.513 235 I N 0.089 120.716 120.570 0.095 0.000 2.400 235 I HA -0.096 4.077 4.170 0.004 0.000 0.248 235 I C 2.736 178.874 176.117 0.034 0.000 1.109 235 I CA 0.529 61.860 61.300 0.052 0.000 1.425 235 I CB -0.183 37.837 38.000 0.034 0.000 1.094 235 I HN 0.239 nan 8.210 nan 0.000 0.425 236 A N 1.435 124.262 122.820 0.012 0.000 1.917 236 A HA -0.280 4.042 4.320 0.004 0.000 0.219 236 A C 2.015 179.578 177.584 -0.036 0.000 1.182 236 A CA 2.393 54.417 52.037 -0.021 0.000 0.633 236 A CB -1.233 17.741 19.000 -0.043 0.000 0.819 236 A HN 0.515 nan 8.150 nan 0.000 0.448 237 N N -0.327 118.370 118.700 -0.006 0.000 2.094 237 N HA -0.168 4.575 4.740 0.004 0.000 0.191 237 N C 1.622 177.166 175.510 0.057 0.000 1.023 237 N CA 1.623 54.680 53.050 0.011 0.000 0.857 237 N CB -0.372 38.127 38.487 0.021 0.000 1.013 237 N HN 0.571 nan 8.380 nan 0.000 0.426 238 I N 0.874 121.482 120.570 0.063 0.000 2.286 238 I HA -0.197 3.975 4.170 0.004 0.000 0.245 238 I C 2.026 178.240 176.117 0.162 0.000 1.104 238 I CA 0.860 62.232 61.300 0.120 0.000 1.397 238 I CB -0.236 37.812 38.000 0.079 0.000 1.072 238 I HN 0.125 nan 8.210 nan 0.000 0.417 239 I N 0.409 121.033 120.570 0.090 0.000 2.163 239 I HA -0.303 3.869 4.170 0.004 0.000 0.243 239 I C 2.441 178.604 176.117 0.077 0.000 1.085 239 I CA 1.455 62.810 61.300 0.091 0.000 1.347 239 I CB -0.315 37.734 38.000 0.082 0.000 1.044 239 I HN 0.184 nan 8.210 nan 0.000 0.408 240 L N -0.175 121.011 121.223 -0.061 0.000 2.083 240 L HA -0.220 4.122 4.340 0.004 0.000 0.209 240 L C 2.327 179.348 176.870 0.252 0.000 1.083 240 L CA 1.772 56.548 54.840 -0.106 0.000 0.752 240 L CB -0.942 40.995 42.059 -0.204 0.000 0.899 240 L HN 0.155 nan 8.230 nan 0.000 0.433 241 F N -0.024 119.980 119.950 0.090 0.000 2.069 241 F HA -0.234 4.295 4.527 0.003 0.000 0.298 241 F C 2.187 178.070 175.800 0.140 0.000 1.113 241 F CA 1.578 59.644 58.000 0.111 0.000 1.214 241 F CB -0.399 38.638 39.000 0.061 0.000 0.978 241 F HN -0.059 nan 8.300 nan 0.000 0.474 242 L N -0.227 121.049 121.223 0.089 0.000 2.191 242 L HA -0.171 4.172 4.340 0.004 0.000 0.212 242 L C 2.529 179.418 176.870 0.031 0.000 1.103 242 L CA 1.034 55.869 54.840 -0.009 0.000 0.769 242 L CB -0.925 41.187 42.059 0.087 0.000 0.908 242 L HN 0.284 nan 8.230 nan 0.000 0.438 243 A N -1.833 121.077 122.820 0.149 0.000 2.132 243 A HA -0.085 4.237 4.320 0.004 0.000 0.213 243 A C 1.004 178.828 177.584 0.401 0.000 1.154 243 A CA 0.268 52.451 52.037 0.244 0.000 0.753 243 A CB -0.128 19.030 19.000 0.264 0.000 0.826 243 A HN 0.198 nan 8.150 nan 0.000 0.469 244 D N 0.376 120.965 120.400 0.315 0.000 2.483 244 D HA 0.110 4.752 4.640 0.004 0.000 0.220 244 D C 1.242 177.552 176.300 0.016 0.000 1.173 244 D CA -0.183 53.919 54.000 0.168 0.000 0.964 244 D CB 0.164 40.988 40.800 0.040 0.000 1.046 244 D HN 0.357 nan 8.370 nan 0.000 0.517 245 R N 3.231 123.784 120.500 0.088 0.000 2.117 245 R HA -0.247 4.095 4.340 0.004 0.000 0.243 245 R C 1.575 177.934 176.300 0.098 0.000 1.143 245 R CA 1.538 57.708 56.100 0.117 0.000 0.968 245 R CB 0.017 30.416 30.300 0.165 0.000 0.863 245 R HN 0.278 nan 8.270 nan 0.000 0.444 246 N N -0.334 118.377 118.700 0.018 0.000 2.205 246 N HA -0.163 4.579 4.740 0.004 0.000 0.186 246 N C 1.219 176.727 175.510 -0.003 0.000 1.015 246 N CA 1.287 54.327 53.050 -0.017 0.000 0.862 246 N CB 0.045 38.502 38.487 -0.051 0.000 0.986 246 N HN 0.160 nan 8.380 nan 0.000 0.429 247 L N -0.569 120.635 121.223 -0.031 0.000 2.265 247 L HA 0.180 4.522 4.340 0.004 0.000 0.195 247 L C 2.016 178.815 176.870 -0.118 0.000 1.083 247 L CA 1.359 56.181 54.840 -0.030 0.000 0.798 247 L CB -1.085 40.975 42.059 0.003 0.000 0.989 247 L HN 0.280 nan 8.230 nan 0.000 0.472 248 S N -1.171 114.278 115.700 -0.419 0.000 2.631 248 S HA -0.062 4.410 4.470 0.004 0.000 0.217 248 S C 1.852 176.408 174.600 -0.074 0.000 0.958 248 S CA -0.267 57.665 58.200 -0.447 0.000 0.920 248 S CB -1.057 61.595 63.200 -0.915 0.000 0.776 248 S HN 0.240 nan 8.310 nan 0.000 0.517 249 F N 2.702 122.605 119.950 -0.078 0.000 2.064 249 F HA -0.357 4.172 4.527 0.004 0.000 0.292 249 F C 1.945 177.810 175.800 0.109 0.000 1.107 249 F CA 2.164 60.173 58.000 0.015 0.000 1.243 249 F CB -0.928 38.089 39.000 0.029 0.000 0.949 249 F HN 0.334 nan 8.300 nan 0.000 0.506 250 Y N 0.793 120.992 120.300 -0.169 0.000 2.569 250 Y HA 0.078 4.631 4.550 0.004 0.000 0.293 250 Y C 0.782 176.556 175.900 -0.210 0.000 1.144 250 Y CA 0.070 58.011 58.100 -0.264 0.000 1.321 250 Y CB -0.629 37.843 38.460 0.020 0.000 0.982 250 Y HN -0.006 nan 8.280 nan 0.000 0.558 251 I N 1.556 122.071 120.570 -0.091 0.000 2.396 251 I HA 0.140 4.312 4.170 0.004 0.000 0.289 251 I C -0.836 175.177 176.117 -0.173 0.000 1.056 251 I CA -0.289 60.946 61.300 -0.109 0.000 1.365 251 I CB 0.819 38.810 38.000 -0.014 0.000 1.407 251 I HN -0.088 nan 8.210 nan 0.000 0.509 252 L N 5.949 127.060 121.223 -0.188 0.000 2.505 252 L HA 0.620 4.962 4.340 0.004 0.000 0.266 252 L C 0.305 177.096 176.870 -0.131 0.000 0.954 252 L CA 0.093 54.828 54.840 -0.174 0.000 0.852 252 L CB 1.934 43.850 42.059 -0.238 0.000 1.282 252 L HN 0.749 nan 8.230 nan 0.000 0.403 253 G N 2.145 110.887 108.800 -0.096 0.000 2.221 253 G HA2 -0.181 3.781 3.960 0.004 0.000 0.265 253 G HA3 -0.181 3.781 3.960 0.004 0.000 0.265 253 G C -0.102 174.763 174.900 -0.057 0.000 1.041 253 G CA 0.279 45.332 45.100 -0.078 0.000 0.807 253 G HN 0.612 nan 8.290 nan 0.000 0.502 254 Q N -0.494 119.280 119.800 -0.042 0.000 2.348 254 Q HA 0.678 5.021 4.340 0.004 0.000 0.271 254 Q C -0.507 175.493 176.000 -0.000 0.000 1.067 254 Q CA -0.552 55.238 55.803 -0.022 0.000 0.839 254 Q CB 2.045 30.772 28.738 -0.018 0.000 1.354 254 Q HN 0.260 nan 8.270 nan 0.000 0.447 255 S N 2.282 117.986 115.700 0.006 0.000 2.601 255 S HA 0.465 4.937 4.470 0.004 0.000 0.312 255 S C -0.228 174.383 174.600 0.019 0.000 1.107 255 S CA -0.539 57.671 58.200 0.016 0.000 1.129 255 S CB -0.084 63.123 63.200 0.012 0.000 0.982 255 S HN 0.463 nan 8.310 nan 0.000 0.469 256 I N 4.745 125.335 120.570 0.033 0.000 2.587 256 I HA 0.103 4.275 4.170 0.004 0.000 0.284 256 I C 0.116 176.244 176.117 0.018 0.000 1.134 256 I CA -0.347 60.972 61.300 0.032 0.000 1.410 256 I CB 0.769 38.803 38.000 0.056 0.000 1.392 256 I HN 0.236 nan 8.210 nan 0.000 0.545 257 V N 6.797 126.716 119.914 0.008 0.000 2.488 257 V HA 0.356 4.479 4.120 0.004 0.000 0.277 257 V C 0.615 176.703 176.094 -0.009 0.000 1.046 257 V CA -0.221 62.078 62.300 -0.000 0.000 0.986 257 V CB 1.041 32.862 31.823 -0.003 0.000 0.989 257 V HN 0.865 nan 8.190 nan 0.000 0.475 258 A N 4.095 126.908 122.820 -0.011 0.000 2.646 258 A HA 0.672 4.994 4.320 0.004 0.000 0.312 258 A C -0.063 177.506 177.584 -0.025 0.000 1.245 258 A CA -0.491 51.532 52.037 -0.024 0.000 0.755 258 A CB 0.357 19.347 19.000 -0.016 0.000 1.132 258 A HN 0.874 nan 8.150 nan 0.000 0.458 259 D N 0.831 121.213 120.400 -0.030 0.000 2.594 259 D HA 0.242 4.884 4.640 0.004 0.000 0.256 259 D C 0.929 177.210 176.300 -0.032 0.000 1.393 259 D CA 0.473 54.459 54.000 -0.023 0.000 0.797 259 D CB -0.396 40.399 40.800 -0.008 0.000 1.110 259 D HN 1.260 nan 8.370 nan 0.000 0.495 260 G N 0.352 109.119 108.800 -0.054 0.000 2.187 260 G HA2 -0.087 3.876 3.960 0.004 0.000 0.261 260 G HA3 -0.087 3.876 3.960 0.004 0.000 0.261 260 G C 1.263 176.138 174.900 -0.042 0.000 1.000 260 G CA 0.775 45.839 45.100 -0.061 0.000 0.718 260 G HN 1.499 nan 8.290 nan 0.000 0.519 261 G N -2.753 106.029 108.800 -0.032 0.000 2.175 261 G HA2 -0.175 3.787 3.960 0.004 0.000 0.244 261 G HA3 -0.175 3.787 3.960 0.004 0.000 0.244 261 G C 1.277 176.171 174.900 -0.010 0.000 0.982 261 G CA 1.432 46.519 45.100 -0.021 0.000 0.641 261 G HN 1.409 nan 8.290 nan 0.000 0.527 262 T N 1.537 116.088 114.554 -0.005 0.000 2.635 262 T HA -0.176 4.176 4.350 0.004 0.000 0.267 262 T C 2.757 177.466 174.700 0.015 0.000 1.040 262 T CA 2.938 65.043 62.100 0.009 0.000 1.156 262 T CB -0.476 68.403 68.868 0.018 0.000 0.863 262 T HN 1.325 nan 8.240 nan 0.000 0.430 263 S N 1.355 117.063 115.700 0.013 0.000 2.507 263 S HA 0.074 4.546 4.470 0.004 0.000 0.235 263 S C 1.800 176.407 174.600 0.012 0.000 0.988 263 S CA 0.544 58.754 58.200 0.016 0.000 0.944 263 S CB -0.681 62.527 63.200 0.013 0.000 0.762 263 S HN 0.470 nan 8.310 nan 0.000 0.526 264 L N 1.194 122.421 121.223 0.006 0.000 2.558 264 L HA 0.265 4.608 4.340 0.004 0.000 0.225 264 L C -0.085 176.789 176.870 0.006 0.000 1.128 264 L CA -0.108 54.734 54.840 0.004 0.000 0.868 264 L CB 0.002 42.060 42.059 -0.002 0.000 1.006 264 L HN 0.196 nan 8.230 nan 0.000 0.454 265 V N 0.816 120.735 119.914 0.009 0.000 2.394 265 V HA 0.220 4.343 4.120 0.004 0.000 0.282 265 V C 0.238 176.341 176.094 0.015 0.000 1.031 265 V CA -0.327 61.978 62.300 0.009 0.000 0.881 265 V CB 1.814 33.641 31.823 0.007 0.000 0.982 265 V HN 0.164 nan 8.190 nan 0.000 0.451 266 M N 3.222 122.832 119.600 0.015 0.000 2.255 266 M HA 0.397 4.879 4.480 0.004 0.000 0.336 266 M C 1.453 177.767 176.300 0.023 0.000 1.135 266 M CA 0.308 55.621 55.300 0.023 0.000 1.145 266 M CB 1.436 34.051 32.600 0.024 0.000 1.473 266 M HN 0.798 nan 8.290 nan 0.000 0.462 267 G N 0.460 109.280 108.800 0.034 0.000 2.469 267 G HA2 -0.263 3.699 3.960 0.004 0.000 0.219 267 G HA3 -0.263 3.699 3.960 0.004 0.000 0.219 267 G C 1.222 176.153 174.900 0.051 0.000 1.150 267 G CA 1.568 46.692 45.100 0.040 0.000 0.763 267 G HN 0.879 nan 8.290 nan 0.000 0.561 268 T N -1.037 113.566 114.554 0.081 0.000 2.833 268 T HA -0.107 4.245 4.350 0.004 0.000 0.269 268 T C 2.144 176.900 174.700 0.093 0.000 1.054 268 T CA 1.519 63.700 62.100 0.136 0.000 1.135 268 T CB -0.358 68.568 68.868 0.098 0.000 0.869 268 T HN 0.453 nan 8.240 nan 0.000 0.466 269 Q N 0.840 120.659 119.800 0.033 0.000 2.500 269 Q HA 0.246 4.588 4.340 0.004 0.000 0.213 269 Q C 2.386 178.363 176.000 -0.039 0.000 0.974 269 Q CA 0.738 56.546 55.803 0.010 0.000 0.918 269 Q CB -0.322 28.420 28.738 0.007 0.000 0.980 269 Q HN 0.770 nan 8.270 nan 0.000 0.505 270 A N 0.394 123.136 122.820 -0.130 0.000 2.167 270 A HA -0.041 4.281 4.320 0.004 0.000 0.214 270 A C 0.338 177.702 177.584 -0.366 0.000 1.151 270 A CA 0.394 52.278 52.037 -0.254 0.000 0.735 270 A CB 0.042 18.832 19.000 -0.349 0.000 0.802 270 A HN 0.236 nan 8.150 nan 0.000 0.467 271 H N -0.513 118.581 119.070 0.039 0.000 2.529 271 H HA 0.327 4.886 4.556 0.004 0.000 0.348 271 H C -0.836 174.506 175.328 0.022 0.000 1.152 271 H CA -1.082 54.986 56.048 0.033 0.000 1.202 271 H CB 1.112 30.893 29.762 0.031 0.000 1.562 271 H HN 0.325 nan 8.280 nan 0.000 0.515 272 D N 0.000 120.485 120.400 0.141 0.000 6.856 272 D HA 0.000 4.642 4.640 0.004 0.000 0.175 272 D CA 0.000 54.046 54.000 0.077 0.000 0.868 272 D CB 0.000 40.834 40.800 0.056 0.000 0.688 272 D HN 0.000 nan 8.370 nan 0.000 0.683