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 3nby_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSLNELALKL AGLDISQDLN STAAPHPRLS QXXXXYSSLE QSERRRRLLE DATA SEQUENCE LQKSKRLDYV NHARRLAEDD WTXXXXXXXX XXXXXXXXXX XXKKLPKHYA DATA SEQUENCE NQLMLSEWLI DVPSDLGQEW IVVVCPVGKR ALIVASRGST SAYTKSGYCV DATA SEQUENCE NRFSSLLPGG NRXXXXAKDY TILDCIYNEV NQTYYVLDVM CWRGHPFYDC DATA SEQUENCE QTDFRFYWMH SKLPEEEGLG EKTKLNPFKF VGLKNFPCTP ESLCDVLSMD DATA SEQUENCE FPFEVDGLLF YHKQTHYSPG STPLVGWLRP YMVSDVLGXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXH DATA SEQUENCE SPDHPGCLME N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 -1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 0 S N 1.204 116.904 115.700 -0.001 0.000 2.492 0 S HA 0.027 4.497 4.470 0.000 0.000 0.218 0 S C 2.477 177.076 174.600 -0.001 0.000 1.016 0 S CA 0.729 58.929 58.200 -0.000 0.000 0.916 0 S CB -0.130 63.070 63.200 -0.000 0.000 0.791 0 S HN 0.765 nan 8.310 nan 0.000 0.513 1 L N 0.967 122.189 121.223 -0.002 0.000 2.353 1 L HA 0.048 4.388 4.340 0.000 0.000 0.220 1 L C 1.453 178.321 176.870 -0.004 0.000 1.133 1 L CA 1.167 56.005 54.840 -0.003 0.000 0.798 1 L CB -0.900 41.157 42.059 -0.003 0.000 0.922 1 L HN 0.051 nan 8.230 nan 0.000 0.445 2 N N 1.234 119.932 118.700 -0.003 0.000 2.348 2 N HA -0.180 4.560 4.740 0.000 0.000 0.185 2 N C 1.506 177.014 175.510 -0.004 0.000 1.019 2 N CA 1.474 54.522 53.050 -0.003 0.000 0.880 2 N CB -0.286 38.200 38.487 -0.001 0.000 0.965 2 N HN 0.673 nan 8.380 nan 0.000 0.437 3 E N 0.048 120.246 120.200 -0.003 0.000 2.482 3 E HA 0.032 4.382 4.350 0.000 0.000 0.196 3 E C 1.465 178.059 176.600 -0.010 0.000 1.047 3 E CA 0.220 56.618 56.400 -0.004 0.000 0.869 3 E CB 0.167 29.866 29.700 -0.001 0.000 0.836 3 E HN 0.377 nan 8.360 nan 0.000 0.520 4 L N -0.211 121.005 121.223 -0.012 0.000 2.269 4 L HA 0.128 4.468 4.340 0.000 0.000 0.200 4 L C 2.535 179.393 176.870 -0.020 0.000 1.069 4 L CA 0.512 55.342 54.840 -0.017 0.000 0.804 4 L CB -0.381 41.670 42.059 -0.013 0.000 0.987 4 L HN 0.045 nan 8.230 nan 0.000 0.468 5 A N 0.633 123.444 122.820 -0.014 0.000 1.915 5 A HA -0.289 4.031 4.320 0.000 0.000 0.220 5 A C 2.285 179.859 177.584 -0.017 0.000 1.198 5 A CA 2.242 54.272 52.037 -0.012 0.000 0.647 5 A CB -0.971 18.025 19.000 -0.007 0.000 0.825 5 A HN 0.427 nan 8.150 nan 0.000 0.456 6 L N -1.339 119.874 121.223 -0.015 0.000 2.093 6 L HA -0.121 4.220 4.340 0.000 0.000 0.208 6 L C 2.458 179.302 176.870 -0.043 0.000 1.085 6 L CA 1.805 56.633 54.840 -0.020 0.000 0.755 6 L CB -0.320 41.736 42.059 -0.006 0.000 0.904 6 L HN 0.357 nan 8.230 nan 0.000 0.435 7 K N -0.299 120.077 120.400 -0.041 0.000 2.217 7 K HA -0.160 4.160 4.320 0.000 0.000 0.202 7 K C 1.948 178.505 176.600 -0.073 0.000 1.051 7 K CA 0.973 57.224 56.287 -0.059 0.000 0.952 7 K CB 0.054 32.531 32.500 -0.039 0.000 0.736 7 K HN 0.260 nan 8.250 nan 0.000 0.453 8 L N 0.286 121.477 121.223 -0.053 0.000 2.341 8 L HA 0.033 4.373 4.340 0.000 0.000 0.214 8 L C 1.983 178.817 176.870 -0.060 0.000 1.115 8 L CA 0.786 55.596 54.840 -0.050 0.000 0.820 8 L CB -0.139 41.903 42.059 -0.030 0.000 0.944 8 L HN 0.025 nan 8.230 nan 0.000 0.452 9 A N -0.096 122.686 122.820 -0.063 0.000 1.841 9 A HA -0.179 4.141 4.320 0.000 0.000 0.216 9 A C 2.212 179.717 177.584 -0.131 0.000 1.199 9 A CA 1.637 53.634 52.037 -0.067 0.000 0.621 9 A CB -1.706 17.266 19.000 -0.047 0.000 0.835 9 A HN 0.449 nan 8.150 nan 0.000 0.445 10 G N -1.228 107.428 108.800 -0.240 0.000 2.601 10 G HA2 0.109 4.069 3.960 0.000 0.000 0.214 10 G HA3 0.109 4.069 3.960 0.000 0.000 0.214 10 G C 0.468 175.161 174.900 -0.344 0.000 1.132 10 G CA 0.559 45.358 45.100 -0.500 0.000 0.761 10 G HN 0.443 nan 8.290 nan 0.000 0.550 11 L N 1.434 122.554 121.223 -0.172 0.000 2.312 11 L HA 0.403 4.743 4.340 0.000 0.000 0.287 11 L C -1.149 175.689 176.870 -0.054 0.000 1.091 11 L CA -0.667 54.113 54.840 -0.100 0.000 0.846 11 L CB 0.656 42.676 42.059 -0.065 0.000 1.219 11 L HN -0.098 nan 8.230 nan 0.000 0.439 12 D N 5.059 125.438 120.400 -0.035 0.000 2.649 12 D HA 0.240 4.880 4.640 0.000 0.000 0.249 12 D C 0.877 177.186 176.300 0.014 0.000 1.112 12 D CA -0.479 53.522 54.000 0.003 0.000 0.850 12 D CB 2.442 43.261 40.800 0.031 0.000 1.399 12 D HN 0.321 nan 8.370 nan 0.000 0.503 13 I N 0.678 121.258 120.570 0.016 0.000 2.400 13 I HA -0.122 4.048 4.170 0.000 0.000 0.248 13 I C 1.657 177.788 176.117 0.023 0.000 1.109 13 I CA 0.992 62.302 61.300 0.016 0.000 1.425 13 I CB -0.248 37.760 38.000 0.013 0.000 1.094 13 I HN 0.306 nan 8.210 nan 0.000 0.425 14 S N 0.371 116.088 115.700 0.029 0.000 2.625 14 S HA 0.222 4.692 4.470 0.000 0.000 0.262 14 S C 0.358 174.985 174.600 0.045 0.000 1.223 14 S CA -0.285 57.935 58.200 0.034 0.000 0.993 14 S CB 1.469 64.692 63.200 0.038 0.000 1.051 14 S HN 0.348 nan 8.310 nan 0.000 0.562 15 Q N -0.615 119.213 119.800 0.046 0.000 1.956 15 Q HA 0.190 4.530 4.340 0.000 0.000 0.217 15 Q C -1.674 174.355 176.000 0.049 0.000 0.835 15 Q CA -0.244 55.592 55.803 0.056 0.000 0.974 15 Q CB 0.546 29.314 28.738 0.050 0.000 1.258 15 Q HN 0.643 nan 8.270 nan 0.000 0.406 16 D N 1.514 121.943 120.400 0.048 0.000 2.371 16 D HA 0.111 4.751 4.640 0.000 0.000 0.256 16 D C 0.175 176.512 176.300 0.061 0.000 1.193 16 D CA 0.212 54.239 54.000 0.046 0.000 0.881 16 D CB 1.040 41.863 40.800 0.039 0.000 1.143 16 D HN 0.264 nan 8.370 nan 0.000 0.473 17 L N 2.250 123.509 121.223 0.060 0.000 2.467 17 L HA -0.008 4.332 4.340 0.000 0.000 0.270 17 L C 1.011 177.937 176.870 0.093 0.000 1.205 17 L CA -0.154 54.729 54.840 0.072 0.000 0.828 17 L CB -0.126 41.969 42.059 0.060 0.000 1.101 17 L HN 0.430 nan 8.230 nan 0.000 0.479 18 N N 0.132 118.902 118.700 0.116 0.000 2.696 18 N HA -0.228 4.512 4.740 0.000 0.000 0.254 18 N C -0.002 175.631 175.510 0.205 0.000 0.988 18 N CA 0.592 53.744 53.050 0.171 0.000 0.775 18 N CB -0.749 37.842 38.487 0.173 0.000 0.933 18 N HN 0.609 nan 8.380 nan 0.000 0.539 19 S N -0.362 115.431 115.700 0.156 0.000 2.553 19 S HA -0.025 4.445 4.470 0.000 0.000 0.293 19 S C 1.577 176.283 174.600 0.176 0.000 1.296 19 S CA 0.601 58.872 58.200 0.119 0.000 1.046 19 S CB 0.468 63.725 63.200 0.095 0.000 0.810 19 S HN 0.437 nan 8.310 nan 0.000 0.505 20 T N 1.972 116.515 114.554 -0.019 0.000 3.144 20 T HA 0.397 4.747 4.350 0.000 0.000 0.249 20 T C 1.576 176.276 174.700 0.000 0.000 1.089 20 T CA 0.276 62.275 62.100 -0.169 0.000 0.989 20 T CB -0.084 68.414 68.868 -0.616 0.000 0.992 20 T HN 0.656 nan 8.240 nan 0.000 0.540 21 A N 1.935 124.785 122.820 0.048 0.000 1.855 21 A HA 0.546 4.866 4.320 0.000 0.000 0.215 21 A C 1.664 179.333 177.584 0.142 0.000 1.191 21 A CA 0.896 52.969 52.037 0.060 0.000 0.613 21 A CB -1.064 17.964 19.000 0.047 0.000 0.829 21 A HN 0.797 nan 8.150 nan 0.000 0.442 22 A N -0.328 122.607 122.820 0.192 0.000 2.286 22 A HA 0.607 4.927 4.320 0.000 0.000 0.286 22 A C -2.480 175.313 177.584 0.350 0.000 1.097 22 A CA -1.505 50.659 52.037 0.212 0.000 0.821 22 A CB -0.206 18.885 19.000 0.152 0.000 1.076 22 A HN 0.252 nan 8.150 nan 0.000 0.490 23 P HA 0.085 nan 4.420 nan 0.000 0.272 23 P C -0.323 176.948 177.300 -0.049 0.000 1.240 23 P CA -0.072 63.149 63.100 0.202 0.000 0.791 23 P CB 0.233 32.007 31.700 0.123 0.000 0.978 24 H N 3.142 121.848 119.070 -0.607 0.000 3.125 24 H HA -0.028 4.528 4.556 0.000 0.000 0.310 24 H C -1.454 173.612 175.328 -0.437 0.000 0.980 24 H CA -1.320 54.111 56.048 -1.028 0.000 1.422 24 H CB -0.145 28.916 29.762 -1.169 0.000 1.432 24 H HN 0.196 nan 8.280 nan 0.000 0.577 25 P HA -0.086 nan 4.420 nan 0.000 0.261 25 P C 1.186 178.479 177.300 -0.012 0.000 1.277 25 P CA 0.859 63.995 63.100 0.060 0.000 0.748 25 P CB -0.145 31.614 31.700 0.099 0.000 1.062 26 R N -0.550 119.873 120.500 -0.129 0.000 2.142 26 R HA 0.146 4.487 4.340 0.000 0.000 0.204 26 R C 1.960 178.188 176.300 -0.119 0.000 1.059 26 R CA 0.190 56.184 56.100 -0.178 0.000 1.055 26 R CB -0.408 29.706 30.300 -0.310 0.000 0.976 26 R HN 0.143 nan 8.270 nan 0.000 0.483 27 L N 0.810 121.964 121.223 -0.116 0.000 2.261 27 L HA -0.161 4.179 4.340 0.000 0.000 0.216 27 L C 2.367 179.217 176.870 -0.034 0.000 1.114 27 L CA 1.460 56.258 54.840 -0.069 0.000 0.777 27 L CB -0.332 41.696 42.059 -0.051 0.000 0.910 27 L HN 0.304 nan 8.230 nan 0.000 0.440 28 S N -2.005 113.682 115.700 -0.021 0.000 2.370 28 S HA 0.052 4.522 4.470 0.000 0.000 0.214 28 S C 0.937 175.534 174.600 -0.004 0.000 1.033 28 S CA 0.205 58.404 58.200 -0.003 0.000 0.941 28 S CB 0.388 63.597 63.200 0.015 0.000 0.886 28 S HN 0.287 nan 8.310 nan 0.000 0.521 35 S N 1.541 117.369 115.700 0.214 0.000 3.983 35 S HA 0.462 4.932 4.470 0.000 0.000 0.194 35 S C -0.585 174.068 174.600 0.088 0.000 1.464 35 S CA 0.475 58.741 58.200 0.109 0.000 1.021 35 S CB -0.052 63.238 63.200 0.150 0.000 1.424 35 S HN 0.377 nan 8.310 nan 0.000 0.473 36 S N 1.625 117.362 115.700 0.061 0.000 2.586 36 S HA 0.577 5.047 4.470 0.000 0.000 0.296 36 S C -1.443 173.182 174.600 0.041 0.000 1.120 36 S CA -0.661 57.577 58.200 0.063 0.000 0.927 36 S CB 0.247 63.498 63.200 0.085 0.000 1.114 36 S HN 0.201 nan 8.310 nan 0.000 0.453 37 L N 2.746 123.991 121.223 0.036 0.000 2.235 37 L HA 0.650 4.990 4.340 0.000 0.000 0.260 37 L C -0.177 176.710 176.870 0.028 0.000 1.025 37 L CA -0.577 54.276 54.840 0.022 0.000 0.836 37 L CB 1.226 43.290 42.059 0.009 0.000 1.395 37 L HN 0.719 nan 8.230 nan 0.000 0.443 38 E N 2.144 122.354 120.200 0.016 0.000 1.993 38 E HA 0.309 4.659 4.350 0.000 0.000 0.271 38 E C -0.561 176.045 176.600 0.011 0.000 1.008 38 E CA 0.025 56.433 56.400 0.014 0.000 0.814 38 E CB 0.382 30.084 29.700 0.003 0.000 1.098 38 E HN 0.436 nan 8.360 nan 0.000 0.407 39 Q N 1.555 121.365 119.800 0.017 0.000 1.689 39 Q HA 0.040 4.380 4.340 0.000 0.000 0.164 39 Q C 0.054 176.067 176.000 0.022 0.000 0.800 39 Q CA 0.007 55.819 55.803 0.014 0.000 0.795 39 Q CB -0.928 27.817 28.738 0.012 0.000 1.246 39 Q HN 0.254 nan 8.270 nan 0.000 0.364 40 S N 1.560 117.276 115.700 0.027 0.000 2.381 40 S HA -0.215 4.255 4.470 0.000 0.000 0.230 40 S C 1.426 176.048 174.600 0.036 0.000 1.052 40 S CA 2.188 60.411 58.200 0.039 0.000 1.068 40 S CB 0.015 63.234 63.200 0.032 0.000 0.918 40 S HN 0.588 nan 8.310 nan 0.000 0.448 41 E N 0.428 120.638 120.200 0.018 0.000 2.058 41 E HA -0.142 4.208 4.350 0.000 0.000 0.194 41 E C 2.497 179.109 176.600 0.021 0.000 0.997 41 E CA 0.714 57.127 56.400 0.020 0.000 0.801 41 E CB -0.079 29.623 29.700 0.004 0.000 0.746 41 E HN 0.234 nan 8.360 nan 0.000 0.450 42 R N 0.818 121.327 120.500 0.015 0.000 2.132 42 R HA -0.179 4.161 4.340 0.000 0.000 0.233 42 R C 2.338 178.646 176.300 0.014 0.000 1.125 42 R CA 1.780 57.888 56.100 0.012 0.000 0.914 42 R CB -0.709 29.597 30.300 0.010 0.000 0.845 42 R HN 0.151 nan 8.270 nan 0.000 0.431 43 R N 0.307 120.818 120.500 0.019 0.000 2.091 43 R HA -0.086 4.254 4.340 0.000 0.000 0.238 43 R C 2.428 178.739 176.300 0.018 0.000 1.136 43 R CA 1.480 57.591 56.100 0.019 0.000 0.959 43 R CB -0.421 29.895 30.300 0.027 0.000 0.856 43 R HN 0.286 nan 8.270 nan 0.000 0.437 44 R N 0.297 120.813 120.500 0.027 0.000 2.159 44 R HA -0.202 4.138 4.340 0.000 0.000 0.252 44 R C 2.262 178.549 176.300 -0.023 0.000 1.144 44 R CA 1.517 57.624 56.100 0.012 0.000 0.961 44 R CB -0.427 29.892 30.300 0.031 0.000 0.877 44 R HN 0.128 nan 8.270 nan 0.000 0.444 45 R N 0.871 121.362 120.500 -0.015 0.000 2.132 45 R HA -0.165 4.175 4.340 0.000 0.000 0.233 45 R C 2.333 178.625 176.300 -0.013 0.000 1.125 45 R CA 1.586 57.678 56.100 -0.014 0.000 0.914 45 R CB -1.049 29.251 30.300 -0.001 0.000 0.845 45 R HN 0.301 nan 8.270 nan 0.000 0.431 46 L N 0.835 122.054 121.223 -0.006 0.000 2.376 46 L HA -0.068 4.272 4.340 0.000 0.000 0.219 46 L C 2.365 179.229 176.870 -0.010 0.000 1.133 46 L CA 0.325 55.161 54.840 -0.006 0.000 0.816 46 L CB -0.073 41.985 42.059 -0.002 0.000 0.933 46 L HN 0.194 nan 8.230 nan 0.000 0.449 47 L N -0.774 120.443 121.223 -0.010 0.000 1.994 47 L HA -0.212 4.128 4.340 0.000 0.000 0.208 47 L C 2.656 179.506 176.870 -0.032 0.000 1.071 47 L CA 1.323 56.156 54.840 -0.012 0.000 0.745 47 L CB -0.497 41.562 42.059 -0.001 0.000 0.892 47 L HN 0.310 nan 8.230 nan 0.000 0.431 48 E N 0.039 120.215 120.200 -0.040 0.000 2.023 48 E HA -0.274 4.077 4.350 0.000 0.000 0.196 48 E C 2.016 178.584 176.600 -0.053 0.000 1.003 48 E CA 1.111 57.476 56.400 -0.058 0.000 0.809 48 E CB -0.567 29.115 29.700 -0.030 0.000 0.755 48 E HN 0.274 nan 8.360 nan 0.000 0.449 49 L N 1.147 122.353 121.223 -0.029 0.000 2.651 49 L HA -0.152 4.188 4.340 0.000 0.000 0.236 49 L C 1.214 178.072 176.870 -0.020 0.000 1.173 49 L CA 1.275 56.104 54.840 -0.019 0.000 0.843 49 L CB -0.079 41.975 42.059 -0.009 0.000 0.964 49 L HN 0.050 nan 8.230 nan 0.000 0.454 50 Q N -0.830 118.954 119.800 -0.028 0.000 2.110 50 Q HA 0.144 4.484 4.340 0.000 0.000 0.232 50 Q C -0.055 175.929 176.000 -0.027 0.000 0.810 50 Q CA -0.075 55.715 55.803 -0.020 0.000 1.083 50 Q CB 0.612 29.343 28.738 -0.012 0.000 1.193 50 Q HN 0.389 nan 8.270 nan 0.000 0.471 51 K N 1.872 122.236 120.400 -0.059 0.000 3.001 51 K HA 0.130 4.450 4.320 0.000 0.000 0.257 51 K C -0.210 176.373 176.600 -0.028 0.000 1.290 51 K CA -0.088 56.142 56.287 -0.095 0.000 1.252 51 K CB 0.261 32.577 32.500 -0.307 0.000 1.656 51 K HN 0.026 nan 8.250 nan 0.000 0.351 52 S N 0.798 116.505 115.700 0.011 0.000 2.475 52 S HA 0.227 4.697 4.470 0.000 0.000 0.249 52 S C -0.409 174.224 174.600 0.054 0.000 1.298 52 S CA -1.038 57.182 58.200 0.034 0.000 1.125 52 S CB 0.251 63.460 63.200 0.016 0.000 1.054 52 S HN 0.247 nan 8.310 nan 0.000 0.484 53 K N 1.514 121.977 120.400 0.105 0.000 2.408 53 K HA -0.218 4.102 4.320 0.000 0.000 0.247 53 K C 0.813 177.444 176.600 0.051 0.000 1.048 53 K CA 0.383 56.745 56.287 0.124 0.000 1.139 53 K CB 0.037 32.615 32.500 0.130 0.000 0.732 53 K HN 0.637 nan 8.250 nan 0.000 0.474 54 R N 2.046 122.554 120.500 0.013 0.000 2.394 54 R HA 0.102 4.442 4.340 0.000 0.000 0.220 54 R C -0.449 175.804 176.300 -0.077 0.000 0.887 54 R CA 0.057 56.141 56.100 -0.027 0.000 1.034 54 R CB 0.498 30.779 30.300 -0.033 0.000 1.179 54 R HN 0.413 nan 8.270 nan 0.000 0.561 55 L N 0.543 121.677 121.223 -0.148 0.000 2.357 55 L HA 0.352 4.692 4.340 0.000 0.000 0.273 55 L C -0.023 176.696 176.870 -0.251 0.000 1.080 55 L CA -0.523 54.125 54.840 -0.320 0.000 0.803 55 L CB 0.873 42.499 42.059 -0.721 0.000 1.174 55 L HN -0.133 nan 8.230 nan 0.000 0.443 56 D N 0.432 120.711 120.400 -0.202 0.000 2.558 56 D HA 0.051 4.691 4.640 0.000 0.000 0.221 56 D C 0.602 176.875 176.300 -0.044 0.000 1.143 56 D CA -0.004 53.952 54.000 -0.073 0.000 1.010 56 D CB 0.100 40.882 40.800 -0.030 0.000 1.068 56 D HN 0.450 nan 8.370 nan 0.000 0.511 57 Y N 1.122 121.429 120.300 0.013 0.000 2.293 57 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 57 Y C 2.353 178.342 175.900 0.148 0.000 1.137 57 Y CA 0.573 58.680 58.100 0.012 0.000 1.202 57 Y CB -0.168 38.318 38.460 0.042 0.000 0.990 57 Y HN 0.209 nan 8.280 nan 0.000 0.537 58 V N 0.361 120.445 119.914 0.283 0.000 2.295 58 V HA -0.338 3.782 4.120 0.000 0.000 0.246 58 V C 2.285 178.488 176.094 0.180 0.000 1.049 58 V CA 2.139 64.581 62.300 0.236 0.000 1.024 58 V CB -0.791 31.132 31.823 0.166 0.000 0.648 58 V HN 0.420 nan 8.190 nan 0.000 0.447 59 N N -0.337 118.431 118.700 0.112 0.000 2.061 59 N HA -0.255 4.485 4.740 0.000 0.000 0.193 59 N C 1.948 177.470 175.510 0.020 0.000 1.030 59 N CA 2.099 55.174 53.050 0.042 0.000 0.856 59 N CB -0.446 38.053 38.487 0.019 0.000 1.023 59 N HN 0.647 nan 8.380 nan 0.000 0.424 60 H N -0.201 118.868 119.070 -0.002 0.000 2.270 60 H HA -0.090 4.466 4.556 0.000 0.000 0.299 60 H C 1.764 177.090 175.328 -0.003 0.000 1.077 60 H CA 1.880 57.922 56.048 -0.009 0.000 1.294 60 H CB -0.343 29.418 29.762 -0.002 0.000 1.371 60 H HN 0.349 nan 8.280 nan 0.000 0.491 61 A N 1.618 124.575 122.820 0.229 0.000 1.940 61 A HA -0.276 4.044 4.320 0.000 0.000 0.221 61 A C 2.548 179.908 177.584 -0.374 0.000 1.190 61 A CA 2.021 54.151 52.037 0.156 0.000 0.647 61 A CB -0.842 18.432 19.000 0.456 0.000 0.821 61 A HN 0.469 nan 8.150 nan 0.000 0.457 62 R N -0.625 119.666 120.500 -0.349 0.000 2.088 62 R HA -0.165 4.175 4.340 0.000 0.000 0.232 62 R C 2.529 178.482 176.300 -0.578 0.000 1.136 62 R CA 1.722 57.501 56.100 -0.535 0.000 0.926 62 R CB -0.351 29.815 30.300 -0.224 0.000 0.837 62 R HN 0.586 nan 8.270 nan 0.000 0.429 63 R N 0.338 120.483 120.500 -0.593 0.000 2.115 63 R HA -0.212 4.128 4.340 0.000 0.000 0.239 63 R C 2.408 178.053 176.300 -1.092 0.000 1.133 63 R CA 1.697 57.217 56.100 -0.967 0.000 0.935 63 R CB -0.943 28.650 30.300 -1.180 0.000 0.853 63 R HN 0.192 nan 8.270 nan 0.000 0.433 64 L N 0.916 121.637 121.223 -0.837 0.000 2.011 64 L HA -0.262 4.078 4.340 0.000 0.000 0.225 64 L C 2.200 178.964 176.870 -0.178 0.000 1.084 64 L CA 2.343 56.977 54.840 -0.343 0.000 0.791 64 L CB -0.883 41.124 42.059 -0.087 0.000 0.898 64 L HN 0.293 nan 8.230 nan 0.000 0.440 65 A N -2.295 120.326 122.820 -0.330 0.000 2.235 65 A HA -0.024 4.296 4.320 0.000 0.000 0.208 65 A C 1.666 179.127 177.584 -0.205 0.000 1.172 65 A CA 1.231 53.104 52.037 -0.273 0.000 0.786 65 A CB -0.327 18.253 19.000 -0.700 0.000 0.804 65 A HN 0.683 nan 8.150 nan 0.000 0.479 66 E N -2.303 117.744 120.200 -0.254 0.000 2.679 66 E HA 0.087 4.437 4.350 0.000 0.000 0.221 66 E C -0.378 176.105 176.600 -0.194 0.000 0.928 66 E CA 0.332 56.610 56.400 -0.203 0.000 1.296 66 E CB 0.519 30.070 29.700 -0.248 0.000 1.235 66 E HN 0.433 nan 8.360 nan 0.000 0.622 67 D N 1.596 121.838 120.400 -0.264 0.000 3.068 67 D HA -0.151 4.489 4.640 0.000 0.000 0.218 67 D C -0.884 175.171 176.300 -0.408 0.000 1.145 67 D CA 0.824 54.742 54.000 -0.136 0.000 0.896 67 D CB -0.346 40.554 40.800 0.166 0.000 1.105 67 D HN 0.172 nan 8.370 nan 0.000 0.423 68 D N 0.176 120.091 120.400 -0.808 0.000 2.349 68 D HA 0.360 5.000 4.640 0.000 0.000 0.232 68 D C -0.876 174.907 176.300 -0.863 0.000 1.071 68 D CA -0.368 53.271 54.000 -0.601 0.000 0.832 68 D CB 0.405 40.976 40.800 -0.382 0.000 1.086 68 D HN 0.204 nan 8.370 nan 0.000 0.504 69 W N 3.698 124.914 121.300 -0.141 0.000 2.466 69 W HA 0.224 4.884 4.660 0.000 0.000 0.303 69 W C 0.857 177.308 176.519 -0.113 0.000 0.999 69 W CA -0.795 56.442 57.345 -0.180 0.000 1.437 69 W CB 0.661 29.940 29.460 -0.301 0.000 1.274 69 W HN 0.258 nan 8.180 nan 0.000 0.417 92 K N 0.757 121.117 120.400 -0.067 0.000 2.477 92 K HA 0.566 4.886 4.320 0.000 0.000 0.255 92 K C -1.160 175.371 176.600 -0.114 0.000 0.952 92 K CA -0.525 55.710 56.287 -0.086 0.000 0.826 92 K CB 1.284 33.749 32.500 -0.058 0.000 1.331 92 K HN 0.459 nan 8.250 nan 0.000 0.437 93 L N 4.441 125.576 121.223 -0.146 0.000 2.315 93 L HA 0.360 4.700 4.340 0.000 0.000 0.283 93 L C -1.913 174.931 176.870 -0.044 0.000 1.089 93 L CA -1.938 52.777 54.840 -0.208 0.000 0.833 93 L CB 0.770 42.643 42.059 -0.311 0.000 1.170 93 L HN 0.437 nan 8.230 nan 0.000 0.442 94 P HA -0.008 nan 4.420 nan 0.000 0.260 94 P C 0.265 177.497 177.300 -0.112 0.000 1.207 94 P CA -0.115 62.969 63.100 -0.027 0.000 0.780 94 P CB 0.444 32.151 31.700 0.011 0.000 0.789 95 K N 2.144 122.361 120.400 -0.305 0.000 2.504 95 K HA -0.043 4.277 4.320 0.000 0.000 0.195 95 K C 0.653 176.107 176.600 -1.910 0.000 1.036 95 K CA 1.022 56.862 56.287 -0.746 0.000 0.984 95 K CB 0.096 32.292 32.500 -0.508 0.000 0.788 95 K HN 0.629 nan 8.250 nan 0.000 0.488 96 H N -2.631 115.774 119.070 -1.108 0.000 4.229 96 H HA 0.109 4.665 4.556 0.000 0.000 0.422 96 H C 0.362 175.253 175.328 -0.729 0.000 1.416 96 H CA -0.439 54.879 56.048 -1.217 0.000 0.985 96 H CB 0.055 29.393 29.762 -0.706 0.000 1.019 96 H HN -0.160 nan 8.280 nan 0.000 0.780 97 Y N 0.064 120.287 120.300 -0.128 0.000 2.482 97 Y HA 0.332 4.882 4.550 0.000 0.000 0.270 97 Y C 1.054 176.894 175.900 -0.099 0.000 1.152 97 Y CA 0.309 58.281 58.100 -0.213 0.000 1.292 97 Y CB 0.685 38.791 38.460 -0.590 0.000 1.070 97 Y HN 0.317 nan 8.280 nan 0.000 0.528 98 A N 0.277 123.134 122.820 0.061 0.000 2.301 98 A HA 0.428 4.748 4.320 0.000 0.000 0.312 98 A C 0.129 177.752 177.584 0.066 0.000 1.182 98 A CA -0.502 51.582 52.037 0.078 0.000 0.826 98 A CB -0.172 18.862 19.000 0.056 0.000 1.134 98 A HN 0.596 nan 8.150 nan 0.000 0.501 99 N N 0.662 119.418 118.700 0.092 0.000 2.726 99 N HA -0.128 4.612 4.740 0.000 0.000 0.253 99 N C 0.305 175.887 175.510 0.120 0.000 1.059 99 N CA 0.739 53.841 53.050 0.087 0.000 0.701 99 N CB -0.324 38.191 38.487 0.048 0.000 0.899 99 N HN 0.685 nan 8.380 nan 0.000 0.548 100 Q N -0.509 119.402 119.800 0.185 0.000 2.316 100 Q HA 0.250 4.590 4.340 0.000 0.000 0.235 100 Q C 0.422 176.630 176.000 0.346 0.000 0.863 100 Q CA 0.339 56.307 55.803 0.275 0.000 0.939 100 Q CB 0.751 29.679 28.738 0.316 0.000 1.108 100 Q HN 0.540 nan 8.270 nan 0.000 0.522 101 L N 1.074 122.463 121.223 0.277 0.000 2.395 101 L HA 0.363 4.703 4.340 0.000 0.000 0.269 101 L C 0.346 177.311 176.870 0.158 0.000 1.133 101 L CA -0.315 54.702 54.840 0.295 0.000 0.812 101 L CB 0.629 42.828 42.059 0.234 0.000 1.125 101 L HN 0.056 nan 8.230 nan 0.000 0.452 102 M N 3.387 123.019 119.600 0.053 0.000 2.105 102 M HA 0.352 4.832 4.480 0.000 0.000 0.350 102 M C -1.204 175.088 176.300 -0.012 0.000 1.308 102 M CA -0.490 54.714 55.300 -0.160 0.000 1.108 102 M CB 0.618 32.814 32.600 -0.673 0.000 1.622 102 M HN 0.357 nan 8.290 nan 0.000 0.468 103 L N 3.932 125.145 121.223 -0.017 0.000 2.331 103 L HA 0.530 4.870 4.340 0.000 0.000 0.275 103 L C 0.056 176.899 176.870 -0.044 0.000 1.022 103 L CA -0.314 54.507 54.840 -0.032 0.000 0.812 103 L CB 2.054 44.087 42.059 -0.043 0.000 1.257 103 L HN 0.709 nan 8.230 nan 0.000 0.435 104 S N 0.228 115.872 115.700 -0.092 0.000 2.537 104 S HA 0.435 4.905 4.470 0.000 0.000 0.275 104 S C -0.296 174.262 174.600 -0.070 0.000 1.272 104 S CA -0.926 57.234 58.200 -0.066 0.000 1.050 104 S CB 0.742 63.903 63.200 -0.066 0.000 0.961 104 S HN 0.549 nan 8.310 nan 0.000 0.496 105 E N 1.244 121.454 120.200 0.016 0.000 2.301 105 E HA 0.125 4.475 4.350 0.000 0.000 0.275 105 E C -0.662 176.002 176.600 0.107 0.000 1.030 105 E CA -0.564 55.868 56.400 0.053 0.000 0.852 105 E CB 0.662 30.419 29.700 0.094 0.000 1.060 105 E HN 0.716 nan 8.360 nan 0.000 0.401 106 W N 2.335 123.669 121.300 0.057 0.000 2.571 106 W HA -0.126 4.534 4.660 0.000 0.000 0.334 106 W C 0.395 176.889 176.519 -0.041 0.000 1.141 106 W CA -0.096 57.243 57.345 -0.010 0.000 1.299 106 W CB 0.181 29.494 29.460 -0.244 0.000 1.154 106 W HN 0.347 nan 8.180 nan 0.000 0.563 107 L N 7.730 129.109 121.223 0.260 0.000 2.325 107 L HA 0.163 4.503 4.340 0.000 0.000 0.284 107 L C 0.415 177.324 176.870 0.065 0.000 1.089 107 L CA 0.379 55.270 54.840 0.085 0.000 0.836 107 L CB -0.216 41.798 42.059 -0.075 0.000 1.184 107 L HN 0.483 nan 8.230 nan 0.000 0.444 108 I N 0.812 121.414 120.570 0.054 0.000 3.523 108 I HA 0.225 4.395 4.170 0.000 0.000 0.244 108 I C 0.047 176.159 176.117 -0.009 0.000 1.110 108 I CA -0.295 61.055 61.300 0.083 0.000 1.517 108 I CB -0.426 37.650 38.000 0.126 0.000 1.505 108 I HN 0.378 nan 8.210 nan 0.000 0.460 109 D N 3.433 123.815 120.400 -0.029 0.000 2.380 109 D HA 0.116 4.756 4.640 0.000 0.000 0.270 109 D C 0.016 176.226 176.300 -0.150 0.000 1.363 109 D CA 0.193 54.153 54.000 -0.066 0.000 1.057 109 D CB 0.365 41.140 40.800 -0.042 0.000 1.096 109 D HN 0.035 nan 8.370 nan 0.000 0.524 110 V N 4.761 124.575 119.914 -0.167 0.000 2.452 110 V HA 0.106 4.226 4.120 0.000 0.000 0.286 110 V C -2.137 173.810 176.094 -0.244 0.000 0.995 110 V CA -1.381 60.766 62.300 -0.254 0.000 1.116 110 V CB 0.252 31.955 31.823 -0.201 0.000 0.954 110 V HN 0.355 nan 8.190 nan 0.000 0.473 111 P HA 0.138 nan 4.420 nan 0.000 0.265 111 P C 1.000 178.221 177.300 -0.131 0.000 1.193 111 P CA 0.326 63.267 63.100 -0.265 0.000 0.765 111 P CB 0.720 32.117 31.700 -0.504 0.000 0.823 112 S N 1.953 117.627 115.700 -0.043 0.000 2.368 112 S HA -0.229 4.242 4.470 0.000 0.000 0.226 112 S C 0.930 175.547 174.600 0.028 0.000 1.044 112 S CA 1.853 60.051 58.200 -0.003 0.000 1.062 112 S CB -0.923 62.291 63.200 0.024 0.000 0.931 112 S HN 0.674 nan 8.310 nan 0.000 0.440 113 D N 0.739 121.191 120.400 0.087 0.000 3.071 113 D HA 0.277 4.917 4.640 0.000 0.000 0.259 113 D C 0.664 177.106 176.300 0.237 0.000 1.331 113 D CA -0.392 53.706 54.000 0.164 0.000 0.861 113 D CB 0.125 41.060 40.800 0.224 0.000 1.059 113 D HN 0.232 nan 8.370 nan 0.000 0.486 114 L N 0.430 121.715 121.223 0.103 0.000 2.418 114 L HA 0.239 4.579 4.340 0.000 0.000 0.218 114 L C 2.216 179.214 176.870 0.213 0.000 1.125 114 L CA 0.991 55.894 54.840 0.105 0.000 0.835 114 L CB -0.243 41.749 42.059 -0.112 0.000 0.953 114 L HN 0.313 nan 8.230 nan 0.000 0.454 115 G N -0.200 108.696 108.800 0.160 0.000 2.446 115 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 115 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 115 G C 1.097 176.103 174.900 0.176 0.000 1.168 115 G CA 0.990 46.179 45.100 0.148 0.000 0.771 115 G HN 0.621 nan 8.290 nan 0.000 0.551 116 Q N -1.459 118.453 119.800 0.187 0.000 2.084 116 Q HA 0.504 4.844 4.340 0.000 0.000 0.230 116 Q C 0.689 176.785 176.000 0.160 0.000 0.806 116 Q CA -0.053 55.844 55.803 0.156 0.000 1.083 116 Q CB 0.840 29.645 28.738 0.111 0.000 1.208 116 Q HN 0.292 nan 8.270 nan 0.000 0.462 117 E N -0.294 120.060 120.200 0.256 0.000 2.676 117 E HA 0.254 4.604 4.350 0.000 0.000 0.225 117 E C -1.424 175.224 176.600 0.081 0.000 0.944 117 E CA 0.209 56.712 56.400 0.171 0.000 1.156 117 E CB 0.600 30.475 29.700 0.291 0.000 1.117 117 E HN 0.348 nan 8.360 nan 0.000 0.523 118 W N 1.045 122.437 121.300 0.154 0.000 2.864 118 W HA 0.550 5.210 4.660 0.000 0.000 0.343 118 W C -0.234 176.437 176.519 0.252 0.000 1.109 118 W CA -0.935 56.546 57.345 0.228 0.000 1.192 118 W CB 1.086 30.720 29.460 0.290 0.000 1.426 118 W HN -0.174 nan 8.180 nan 0.000 0.529 119 I N 0.458 121.342 120.570 0.523 0.000 3.042 119 I HA 0.860 5.030 4.170 0.000 0.000 0.310 119 I C -1.700 174.726 176.117 0.516 0.000 1.117 119 I CA -1.380 60.200 61.300 0.465 0.000 1.003 119 I CB 1.496 39.727 38.000 0.384 0.000 1.228 119 I HN 0.295 nan 8.210 nan 0.000 0.443 120 V N 4.319 124.485 119.914 0.420 0.000 2.612 120 V HA 0.541 4.661 4.120 0.000 0.000 0.301 120 V C -1.165 175.122 176.094 0.322 0.000 1.059 120 V CA -0.318 62.113 62.300 0.219 0.000 0.886 120 V CB 1.886 33.713 31.823 0.006 0.000 1.007 120 V HN 0.612 nan 8.190 nan 0.000 0.426 121 V N 7.168 127.216 119.914 0.224 0.000 2.383 121 V HA 0.341 4.461 4.120 0.000 0.000 0.275 121 V C 0.346 176.555 176.094 0.191 0.000 1.036 121 V CA -0.589 61.864 62.300 0.255 0.000 0.889 121 V CB 1.545 33.495 31.823 0.211 0.000 0.985 121 V HN 0.691 nan 8.190 nan 0.000 0.459 122 V N 5.319 125.428 119.914 0.325 0.000 2.359 122 V HA 0.011 4.131 4.120 0.000 0.000 0.248 122 V C 0.590 176.741 176.094 0.096 0.000 1.091 122 V CA -0.223 62.152 62.300 0.124 0.000 1.103 122 V CB -0.776 31.087 31.823 0.066 0.000 1.176 122 V HN 1.040 nan 8.190 nan 0.000 0.488 123 C N 7.774 127.082 119.300 0.014 0.000 2.657 123 C HA 0.446 4.906 4.460 0.000 0.000 0.404 123 C C -1.279 173.524 174.990 -0.311 0.000 1.291 123 C CA -1.052 57.910 59.018 -0.095 0.000 2.218 123 C CB 0.158 27.934 27.740 0.060 0.000 2.687 123 C HN 0.588 nan 8.230 nan 0.000 0.634 124 P HA 0.394 nan 4.420 nan 0.000 0.286 124 P C -1.056 176.005 177.300 -0.399 0.000 1.292 124 P CA -0.352 62.215 63.100 -0.889 0.000 0.842 124 P CB 0.944 31.571 31.700 -1.787 0.000 1.207 125 V N 0.074 119.827 119.914 -0.268 0.000 2.614 125 V HA 0.592 4.712 4.120 0.000 0.000 0.291 125 V C 1.143 177.162 176.094 -0.126 0.000 1.049 125 V CA 1.427 63.651 62.300 -0.127 0.000 1.038 125 V CB -0.088 31.704 31.823 -0.052 0.000 0.980 125 V HN 1.134 nan 8.190 nan 0.000 0.481 126 G N 5.054 113.812 108.800 -0.069 0.000 2.373 126 G HA2 0.167 4.127 3.960 0.000 0.000 0.250 126 G HA3 0.167 4.127 3.960 0.000 0.000 0.250 126 G C -1.382 173.524 174.900 0.011 0.000 1.304 126 G CA -0.910 44.176 45.100 -0.024 0.000 0.948 126 G HN 0.527 nan 8.290 nan 0.000 0.474 127 K N 1.036 121.482 120.400 0.077 0.000 2.307 127 K HA 0.547 4.867 4.320 0.000 0.000 0.263 127 K C 0.416 177.080 176.600 0.108 0.000 0.973 127 K CA -0.741 55.592 56.287 0.077 0.000 0.846 127 K CB 1.821 34.376 32.500 0.090 0.000 1.100 127 K HN 0.374 nan 8.250 nan 0.000 0.438 128 R N 1.387 121.926 120.500 0.065 0.000 2.784 128 R HA 0.365 4.705 4.340 0.000 0.000 0.266 128 R C -0.412 175.985 176.300 0.161 0.000 1.044 128 R CA 0.161 56.326 56.100 0.108 0.000 1.151 128 R CB 0.806 31.141 30.300 0.059 0.000 1.037 128 R HN 0.792 nan 8.270 nan 0.000 0.478 129 A N 1.955 124.901 122.820 0.209 0.000 2.582 129 A HA 0.297 4.617 4.320 0.000 0.000 0.297 129 A C -1.704 176.035 177.584 0.259 0.000 1.059 129 A CA -0.754 51.424 52.037 0.235 0.000 0.705 129 A CB 1.185 20.340 19.000 0.257 0.000 1.279 129 A HN 0.494 nan 8.150 nan 0.000 0.404 130 L N 3.741 125.145 121.223 0.302 0.000 2.255 130 L HA 0.629 4.969 4.340 0.000 0.000 0.289 130 L C -0.866 176.190 176.870 0.311 0.000 1.046 130 L CA -0.403 54.638 54.840 0.335 0.000 0.816 130 L CB 0.525 42.834 42.059 0.416 0.000 1.197 130 L HN 0.511 nan 8.230 nan 0.000 0.427 131 I N 6.781 127.482 120.570 0.219 0.000 2.325 131 I HA 0.289 4.460 4.170 0.000 0.000 0.291 131 I C -0.223 175.990 176.117 0.160 0.000 1.019 131 I CA -0.466 60.921 61.300 0.145 0.000 1.302 131 I CB 1.055 39.113 38.000 0.098 0.000 1.401 131 I HN 0.260 nan 8.210 nan 0.000 0.485 132 V N 6.131 126.150 119.914 0.176 0.000 2.357 132 V HA 0.585 4.705 4.120 0.000 0.000 0.281 132 V C 0.301 176.443 176.094 0.081 0.000 1.015 132 V CA -0.648 61.764 62.300 0.187 0.000 0.827 132 V CB 1.479 33.516 31.823 0.356 0.000 1.018 132 V HN 0.851 nan 8.190 nan 0.000 0.432 133 A N 4.304 127.127 122.820 0.004 0.000 2.273 133 A HA 0.901 5.222 4.320 0.000 0.000 0.320 133 A C 0.108 177.671 177.584 -0.035 0.000 1.358 133 A CA -0.065 51.924 52.037 -0.081 0.000 0.910 133 A CB 0.811 19.693 19.000 -0.197 0.000 1.159 133 A HN 1.134 nan 8.150 nan 0.000 0.526 134 S N 1.833 117.522 115.700 -0.019 0.000 2.587 134 S HA 0.676 5.146 4.470 0.000 0.000 0.269 134 S C 0.090 174.684 174.600 -0.010 0.000 1.154 134 S CA -0.653 57.557 58.200 0.017 0.000 0.824 134 S CB 0.813 64.039 63.200 0.045 0.000 1.118 134 S HN 0.969 nan 8.310 nan 0.000 0.462 135 R N 0.205 120.701 120.500 -0.005 0.000 3.946 135 R HA -0.179 4.161 4.340 0.000 0.000 0.329 135 R C 1.174 177.459 176.300 -0.026 0.000 1.209 135 R CA 1.187 57.279 56.100 -0.013 0.000 0.909 135 R CB -2.092 28.204 30.300 -0.007 0.000 1.355 135 R HN 2.199 nan 8.270 nan 0.000 0.539 136 G N -1.429 107.345 108.800 -0.043 0.000 2.159 136 G HA2 -0.282 3.678 3.960 0.000 0.000 0.227 136 G HA3 -0.282 3.678 3.960 0.000 0.000 0.227 136 G C -0.065 174.797 174.900 -0.064 0.000 0.986 136 G CA 0.186 45.255 45.100 -0.053 0.000 0.651 136 G HN 0.510 nan 8.290 nan 0.000 0.523 137 S N -1.217 114.442 115.700 -0.069 0.000 2.667 137 S HA 0.893 5.363 4.470 0.000 0.000 0.292 137 S C -0.427 174.093 174.600 -0.134 0.000 1.126 137 S CA 0.525 58.676 58.200 -0.080 0.000 0.881 137 S CB 2.130 65.310 63.200 -0.032 0.000 1.132 137 S HN 0.657 nan 8.310 nan 0.000 0.492 138 T N 1.830 116.271 114.554 -0.188 0.000 2.916 138 T HA 0.725 5.075 4.350 0.000 0.000 0.305 138 T C -1.754 172.970 174.700 0.040 0.000 1.119 138 T CA -0.654 61.281 62.100 -0.275 0.000 1.008 138 T CB 1.603 70.010 68.868 -0.770 0.000 1.129 138 T HN 0.615 nan 8.240 nan 0.000 0.480 139 S N 0.750 116.539 115.700 0.149 0.000 2.543 139 S HA 0.771 5.241 4.470 0.000 0.000 0.273 139 S C -0.872 173.576 174.600 -0.253 0.000 1.152 139 S CA -1.025 57.179 58.200 0.007 0.000 0.910 139 S CB 1.691 64.710 63.200 -0.301 0.000 1.105 139 S HN 1.034 nan 8.310 nan 0.000 0.465 140 A N 2.117 124.686 122.820 -0.419 0.000 2.305 140 A HA 0.858 5.178 4.320 0.000 0.000 0.322 140 A C -1.364 175.965 177.584 -0.425 0.000 1.187 140 A CA -0.547 51.294 52.037 -0.327 0.000 0.825 140 A CB 0.410 19.242 19.000 -0.281 0.000 1.164 140 A HN 0.743 nan 8.150 nan 0.000 0.498 141 Y N -0.011 120.319 120.300 0.049 0.000 2.570 141 Y HA 0.558 5.108 4.550 0.000 0.000 0.345 141 Y C 1.167 177.145 175.900 0.130 0.000 1.014 141 Y CA -0.405 57.746 58.100 0.085 0.000 1.063 141 Y CB 2.226 40.742 38.460 0.092 0.000 1.272 141 Y HN 0.796 nan 8.280 nan 0.000 0.477 142 T N -2.475 112.271 114.554 0.320 0.000 2.852 142 T HA 0.267 4.617 4.350 0.000 0.000 0.281 142 T C 0.694 175.509 174.700 0.191 0.000 0.993 142 T CA -0.953 61.266 62.100 0.199 0.000 0.933 142 T CB 0.782 69.714 68.868 0.107 0.000 1.187 142 T HN 0.602 nan 8.240 nan 0.000 0.559 143 K N 0.693 121.167 120.400 0.124 0.000 2.519 143 K HA -0.009 4.311 4.320 0.000 0.000 0.196 143 K C 0.646 177.312 176.600 0.110 0.000 1.041 143 K CA 0.783 57.137 56.287 0.111 0.000 0.954 143 K CB -0.184 32.352 32.500 0.060 0.000 0.774 143 K HN 0.670 nan 8.250 nan 0.000 0.480 144 S N -0.345 115.430 115.700 0.125 0.000 2.269 144 S HA 0.313 4.783 4.470 0.000 0.000 0.194 144 S C 0.636 175.346 174.600 0.185 0.000 1.547 144 S CA -0.594 57.678 58.200 0.120 0.000 1.186 144 S CB 1.087 64.338 63.200 0.085 0.000 1.069 144 S HN 0.267 nan 8.310 nan 0.000 0.473 145 G N 2.073 110.977 108.800 0.172 0.000 2.344 145 G HA2 -0.291 3.669 3.960 0.000 0.000 0.311 145 G HA3 -0.291 3.669 3.960 0.000 0.000 0.311 145 G C -0.162 174.884 174.900 0.243 0.000 0.765 145 G CA 0.863 46.068 45.100 0.174 0.000 0.836 145 G HN 0.947 nan 8.290 nan 0.000 0.488 146 Y N -0.137 120.275 120.300 0.186 0.000 2.342 146 Y HA 0.487 5.037 4.550 0.000 0.000 0.338 146 Y C 0.449 176.459 175.900 0.183 0.000 0.965 146 Y CA -2.094 56.096 58.100 0.149 0.000 1.159 146 Y CB 0.712 39.216 38.460 0.074 0.000 1.157 146 Y HN 0.178 nan 8.280 nan 0.000 0.486 147 C N 7.246 126.465 119.300 -0.135 0.000 2.627 147 C HA 0.319 4.779 4.460 0.000 0.000 0.404 147 C C 1.041 175.905 174.990 -0.211 0.000 1.340 147 C CA -0.107 58.770 59.018 -0.234 0.000 1.758 147 C CB -1.323 26.238 27.740 -0.299 0.000 2.501 147 C HN 0.865 nan 8.230 nan 0.000 0.588 148 V N 5.202 125.074 119.914 -0.071 0.000 3.635 148 V HA 0.264 4.384 4.120 0.000 0.000 0.266 148 V C 0.602 176.575 176.094 -0.201 0.000 1.316 148 V CA 0.327 62.648 62.300 0.036 0.000 1.060 148 V CB -0.909 30.955 31.823 0.067 0.000 0.820 148 V HN 0.899 nan 8.190 nan 0.000 0.447 149 N N -0.118 118.360 118.700 -0.370 0.000 2.598 149 N HA 0.515 5.255 4.740 0.000 0.000 0.263 149 N C -1.336 173.880 175.510 -0.490 0.000 1.254 149 N CA -0.691 52.057 53.050 -0.503 0.000 0.863 149 N CB 2.160 40.132 38.487 -0.857 0.000 1.586 149 N HN 0.039 nan 8.380 nan 0.000 0.491 150 R N 1.193 121.515 120.500 -0.297 0.000 2.795 150 R HA 0.648 4.988 4.340 0.000 0.000 0.275 150 R C -1.306 175.162 176.300 0.279 0.000 0.981 150 R CA -0.525 55.587 56.100 0.020 0.000 0.917 150 R CB 1.495 31.786 30.300 -0.016 0.000 1.202 150 R HN 0.506 nan 8.270 nan 0.000 0.469 151 F N -2.358 117.542 119.950 -0.084 0.000 3.410 151 F HA 0.424 4.951 4.527 0.000 0.000 0.328 151 F C -1.504 174.304 175.800 0.014 0.000 1.099 151 F CA -1.402 56.592 58.000 -0.010 0.000 0.841 151 F CB 0.663 39.661 39.000 -0.002 0.000 1.527 151 F HN 0.307 nan 8.300 nan 0.000 0.478 152 S N 0.518 116.215 115.700 -0.005 0.000 2.473 152 S HA 0.817 5.287 4.470 0.000 0.000 0.307 152 S C -0.749 173.741 174.600 -0.182 0.000 1.094 152 S CA 0.285 58.407 58.200 -0.130 0.000 1.070 152 S CB 0.752 63.947 63.200 -0.008 0.000 1.019 152 S HN 1.234 nan 8.310 nan 0.000 0.480 153 S N 4.218 119.763 115.700 -0.258 0.000 2.745 153 S HA 0.599 5.069 4.470 0.000 0.000 0.306 153 S C 0.164 174.696 174.600 -0.113 0.000 1.137 153 S CA -0.949 57.166 58.200 -0.142 0.000 0.900 153 S CB 0.759 63.834 63.200 -0.208 0.000 1.176 153 S HN 0.600 nan 8.310 nan 0.000 0.520 154 L N 0.187 121.365 121.223 -0.075 0.000 2.667 154 L HA 0.371 4.711 4.340 0.000 0.000 0.232 154 L C -0.527 176.237 176.870 -0.176 0.000 1.138 154 L CA -0.059 54.727 54.840 -0.089 0.000 0.921 154 L CB -0.251 41.795 42.059 -0.021 0.000 1.180 154 L HN 0.466 nan 8.230 nan 0.000 0.487 155 L N 1.835 122.884 121.223 -0.289 0.000 2.410 155 L HA 0.153 4.493 4.340 0.000 0.000 0.273 155 L C -1.797 174.831 176.870 -0.403 0.000 1.144 155 L CA -1.794 52.792 54.840 -0.422 0.000 0.863 155 L CB -0.066 41.675 42.059 -0.529 0.000 1.140 155 L HN -0.193 nan 8.230 nan 0.000 0.463 156 P HA -0.088 nan 4.420 nan 0.000 0.227 156 P C 0.775 177.874 177.300 -0.334 0.000 1.036 156 P CA 1.031 63.867 63.100 -0.441 0.000 1.080 156 P CB 0.016 31.308 31.700 -0.680 0.000 1.046 157 G N 2.035 110.697 108.800 -0.230 0.000 2.425 157 G HA2 -0.069 3.891 3.960 0.000 0.000 0.177 157 G HA3 -0.069 3.891 3.960 0.000 0.000 0.177 157 G C 0.614 175.428 174.900 -0.143 0.000 0.999 157 G CA -0.141 44.865 45.100 -0.156 0.000 0.723 157 G HN 0.677 nan 8.290 nan 0.000 0.491 158 G N 0.398 109.088 108.800 -0.185 0.000 4.250 158 G HA2 0.534 4.494 3.960 0.000 0.000 0.295 158 G HA3 0.534 4.494 3.960 0.000 0.000 0.295 158 G C 0.111 174.906 174.900 -0.175 0.000 1.081 158 G CA 0.648 45.628 45.100 -0.199 0.000 0.854 158 G HN 0.933 nan 8.290 nan 0.000 0.524 159 N N -1.285 117.338 118.700 -0.128 0.000 3.369 159 N HA 0.772 5.512 4.740 0.000 0.000 0.362 159 N C 0.164 175.633 175.510 -0.069 0.000 1.523 159 N CA -0.743 52.253 53.050 -0.091 0.000 0.684 159 N CB 0.968 39.408 38.487 -0.079 0.000 1.796 159 N HN -0.076 nan 8.380 nan 0.000 0.641 166 K N 0.456 120.858 120.400 0.003 0.000 3.129 166 K HA -0.166 4.154 4.320 0.000 0.000 0.273 166 K C -1.286 175.263 176.600 -0.084 0.000 1.123 166 K CA 1.499 57.813 56.287 0.046 0.000 0.800 166 K CB -1.190 31.326 32.500 0.028 0.000 1.238 166 K HN 0.484 nan 8.250 nan 0.000 0.492 167 D N 0.826 121.133 120.400 -0.154 0.000 2.656 167 D HA 0.128 4.769 4.640 0.000 0.000 0.303 167 D C -0.092 175.987 176.300 -0.368 0.000 1.199 167 D CA -0.326 53.441 54.000 -0.389 0.000 0.797 167 D CB -0.021 40.624 40.800 -0.260 0.000 1.170 167 D HN 0.274 nan 8.370 nan 0.000 0.509 168 Y N -0.674 119.532 120.300 -0.157 0.000 2.286 168 Y HA 0.728 5.278 4.550 0.000 0.000 0.347 168 Y C 0.555 176.340 175.900 -0.191 0.000 1.351 168 Y CA -0.558 57.450 58.100 -0.152 0.000 1.640 168 Y CB 0.348 38.755 38.460 -0.088 0.000 1.560 168 Y HN -0.211 nan 8.280 nan 0.000 0.574 169 T N 1.409 115.991 114.554 0.046 0.000 2.933 169 T HA 0.632 4.982 4.350 0.000 0.000 0.305 169 T C -1.067 173.682 174.700 0.081 0.000 1.092 169 T CA -0.605 61.470 62.100 -0.042 0.000 1.008 169 T CB 1.389 70.070 68.868 -0.311 0.000 1.102 169 T HN 0.573 nan 8.240 nan 0.000 0.469 170 I N 3.240 123.880 120.570 0.117 0.000 2.512 170 I HA 0.506 4.677 4.170 0.000 0.000 0.287 170 I C -1.160 174.997 176.117 0.067 0.000 1.069 170 I CA -0.915 60.456 61.300 0.118 0.000 1.056 170 I CB 1.691 39.788 38.000 0.163 0.000 1.229 170 I HN 0.372 nan 8.210 nan 0.000 0.429 171 L N 4.141 125.418 121.223 0.089 0.000 2.388 171 L HA 0.571 4.911 4.340 0.000 0.000 0.264 171 L C -0.965 175.992 176.870 0.144 0.000 0.998 171 L CA -0.818 54.074 54.840 0.086 0.000 0.817 171 L CB 2.288 44.414 42.059 0.112 0.000 1.338 171 L HN 0.403 nan 8.230 nan 0.000 0.414 172 D N 1.487 121.973 120.400 0.142 0.000 2.428 172 D HA 0.442 5.082 4.640 0.000 0.000 0.221 172 D C -1.193 175.256 176.300 0.249 0.000 1.123 172 D CA 0.011 54.148 54.000 0.229 0.000 0.869 172 D CB 0.716 41.694 40.800 0.296 0.000 1.032 172 D HN 0.502 nan 8.370 nan 0.000 0.506 173 C N 4.533 123.998 119.300 0.274 0.000 2.563 173 C HA 0.561 5.021 4.460 0.000 0.000 0.314 173 C C 0.280 175.452 174.990 0.303 0.000 1.199 173 C CA -1.089 58.120 59.018 0.319 0.000 1.564 173 C CB 0.881 28.882 27.740 0.435 0.000 2.173 173 C HN 0.492 nan 8.230 nan 0.000 0.485 174 I N 2.128 122.850 120.570 0.254 0.000 2.315 174 I HA 0.228 4.398 4.170 0.000 0.000 0.291 174 I C -0.649 175.592 176.117 0.206 0.000 1.006 174 I CA -0.332 61.075 61.300 0.180 0.000 1.265 174 I CB 0.444 38.464 38.000 0.034 0.000 1.387 174 I HN 0.673 nan 8.210 nan 0.000 0.475 175 Y N 7.603 127.927 120.300 0.039 0.000 2.367 175 Y HA 0.242 4.792 4.550 0.000 0.000 0.342 175 Y C 0.118 175.927 175.900 -0.151 0.000 0.979 175 Y CA -0.408 57.546 58.100 -0.244 0.000 1.161 175 Y CB 0.585 38.739 38.460 -0.511 0.000 1.155 175 Y HN 0.595 nan 8.280 nan 0.000 0.503 176 N N 5.868 124.066 118.700 -0.837 0.000 2.419 176 N HA 0.042 4.782 4.740 0.000 0.000 0.264 176 N C 0.268 175.268 175.510 -0.851 0.000 1.031 176 N CA -0.007 52.722 53.050 -0.535 0.000 0.951 176 N CB 1.036 39.454 38.487 -0.115 0.000 1.101 176 N HN 0.900 nan 8.380 nan 0.000 0.488 177 E N 2.307 122.310 120.200 -0.327 0.000 2.152 177 E HA -0.055 4.295 4.350 0.000 0.000 0.192 177 E C 1.325 177.905 176.600 -0.034 0.000 0.983 177 E CA 0.948 57.351 56.400 0.006 0.000 0.818 177 E CB 0.374 30.189 29.700 0.191 0.000 0.758 177 E HN 0.502 nan 8.360 nan 0.000 0.467 178 V N 1.867 121.748 119.914 -0.054 0.000 3.217 178 V HA -0.073 4.047 4.120 0.000 0.000 0.264 178 V C 1.053 177.132 176.094 -0.025 0.000 1.135 178 V CA 0.989 63.281 62.300 -0.014 0.000 1.142 178 V CB -0.274 31.553 31.823 0.007 0.000 0.754 178 V HN 0.199 nan 8.190 nan 0.000 0.484 179 N N -0.364 118.292 118.700 -0.074 0.000 2.170 179 N HA 0.097 4.837 4.740 0.000 0.000 0.222 179 N C 0.559 175.982 175.510 -0.145 0.000 1.218 179 N CA -0.056 52.957 53.050 -0.062 0.000 0.889 179 N CB 0.600 39.108 38.487 0.034 0.000 1.083 179 N HN 0.480 nan 8.380 nan 0.000 0.520 180 Q N -0.199 119.497 119.800 -0.173 0.000 2.324 180 Q HA -0.180 4.160 4.340 0.000 0.000 0.254 180 Q C -0.584 175.321 176.000 -0.158 0.000 1.031 180 Q CA 0.865 56.609 55.803 -0.098 0.000 1.030 180 Q CB -2.023 26.655 28.738 -0.100 0.000 1.530 180 Q HN 0.198 nan 8.270 nan 0.000 0.556 181 T N 0.310 114.611 114.554 -0.421 0.000 2.837 181 T HA 0.383 4.733 4.350 0.000 0.000 0.285 181 T C -0.479 173.835 174.700 -0.644 0.000 0.984 181 T CA -0.414 61.400 62.100 -0.477 0.000 1.049 181 T CB 0.381 68.859 68.868 -0.649 0.000 0.947 181 T HN 0.048 nan 8.240 nan 0.000 0.472 182 Y N 2.788 122.840 120.300 -0.413 0.000 2.600 182 Y HA 0.267 4.817 4.550 0.000 0.000 0.351 182 Y C -0.029 175.733 175.900 -0.231 0.000 1.042 182 Y CA -0.820 57.099 58.100 -0.302 0.000 1.333 182 Y CB -0.361 37.719 38.460 -0.633 0.000 1.172 182 Y HN 0.581 nan 8.280 nan 0.000 0.517 183 Y N 1.802 122.133 120.300 0.051 0.000 2.496 183 Y HA 0.208 4.758 4.550 0.000 0.000 0.334 183 Y C 0.444 176.440 175.900 0.160 0.000 1.080 183 Y CA -0.391 57.760 58.100 0.085 0.000 1.355 183 Y CB 0.215 38.661 38.460 -0.024 0.000 1.193 183 Y HN 0.193 nan 8.280 nan 0.000 0.523 184 V N 5.608 125.712 119.914 0.317 0.000 2.649 184 V HA -0.037 4.083 4.120 0.000 0.000 0.292 184 V C 0.594 176.793 176.094 0.176 0.000 1.055 184 V CA -0.220 62.240 62.300 0.267 0.000 1.023 184 V CB 1.426 33.393 31.823 0.240 0.000 0.992 184 V HN 0.755 nan 8.190 nan 0.000 0.480 185 L N 2.086 123.407 121.223 0.162 0.000 2.467 185 L HA 0.515 4.855 4.340 0.000 0.000 0.213 185 L C 0.407 177.324 176.870 0.079 0.000 1.053 185 L CA 1.328 56.243 54.840 0.125 0.000 0.847 185 L CB 0.294 42.489 42.059 0.226 0.000 1.075 185 L HN 0.835 nan 8.230 nan 0.000 0.479 186 D N -2.103 118.382 120.400 0.142 0.000 2.694 186 D HA 0.289 4.929 4.640 0.000 0.000 0.260 186 D C -1.832 174.469 176.300 0.002 0.000 1.250 186 D CA -0.138 53.971 54.000 0.181 0.000 0.763 186 D CB 2.085 43.054 40.800 0.281 0.000 1.311 186 D HN -0.227 nan 8.370 nan 0.000 0.420 187 V N 3.165 122.998 119.914 -0.135 0.000 2.686 187 V HA 0.412 4.532 4.120 0.000 0.000 0.306 187 V C 0.557 176.420 176.094 -0.385 0.000 1.065 187 V CA -0.543 61.623 62.300 -0.222 0.000 0.894 187 V CB 1.571 33.257 31.823 -0.229 0.000 1.004 187 V HN 0.602 nan 8.190 nan 0.000 0.424 188 M N 4.250 123.593 119.600 -0.427 0.000 2.421 188 M HA 0.465 4.945 4.480 0.000 0.000 0.258 188 M C 0.299 176.405 176.300 -0.324 0.000 1.122 188 M CA 0.316 55.206 55.300 -0.684 0.000 1.078 188 M CB -0.068 31.858 32.600 -1.124 0.000 1.380 188 M HN 0.519 nan 8.290 nan 0.000 0.499 189 C N 0.941 120.225 119.300 -0.026 0.000 3.171 189 C HA 0.751 5.211 4.460 0.000 0.000 0.336 189 C C -2.281 172.911 174.990 0.337 0.000 1.198 189 C CA -0.423 58.733 59.018 0.230 0.000 1.319 189 C CB 1.979 29.860 27.740 0.236 0.000 1.682 189 C HN 0.729 nan 8.230 nan 0.000 0.497 190 W N 5.198 126.589 121.300 0.152 0.000 3.573 190 W HA 0.380 5.040 4.660 0.000 0.000 0.306 190 W C -0.425 176.133 176.519 0.066 0.000 1.227 190 W CA -0.610 56.802 57.345 0.110 0.000 1.212 190 W CB 1.023 30.603 29.460 0.199 0.000 1.331 190 W HN 0.978 nan 8.180 nan 0.000 0.524 191 R N 3.241 123.472 120.500 -0.448 0.000 2.828 191 R HA -0.205 4.135 4.340 0.000 0.000 0.233 191 R C 0.948 177.013 176.300 -0.392 0.000 0.821 191 R CA 1.455 57.347 56.100 -0.347 0.000 0.563 191 R CB -1.832 28.402 30.300 -0.110 0.000 1.117 191 R HN 1.094 nan 8.270 nan 0.000 0.508 192 G N 0.020 108.392 108.800 -0.715 0.000 2.168 192 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 192 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 192 G C -0.221 174.145 174.900 -0.889 0.000 0.997 192 G CA 0.579 44.970 45.100 -1.182 0.000 0.708 192 G HN 0.744 nan 8.290 nan 0.000 0.520 193 H N -0.180 118.849 119.070 -0.069 0.000 2.970 193 H HA 0.330 4.886 4.556 0.000 0.000 0.315 193 H C -2.586 172.745 175.328 0.006 0.000 0.992 193 H CA -2.072 53.957 56.048 -0.032 0.000 1.363 193 H CB 1.701 31.396 29.762 -0.111 0.000 1.532 193 H HN 0.042 nan 8.280 nan 0.000 0.514 194 P HA -0.101 nan 4.420 nan 0.000 0.257 194 P C 0.163 177.413 177.300 -0.083 0.000 1.162 194 P CA 0.727 63.928 63.100 0.169 0.000 0.762 194 P CB 0.088 31.965 31.700 0.295 0.000 0.753 195 F N 1.098 120.931 119.950 -0.196 0.000 2.664 195 F HA 0.147 4.674 4.527 0.000 0.000 0.303 195 F C 1.495 177.125 175.800 -0.283 0.000 1.092 195 F CA 0.072 57.926 58.000 -0.244 0.000 1.305 195 F CB -0.181 38.662 39.000 -0.262 0.000 1.054 195 F HN 0.324 nan 8.300 nan 0.000 0.565 196 Y N 0.188 120.398 120.300 -0.149 0.000 2.224 196 Y HA -0.233 4.317 4.550 -0.000 0.000 0.289 196 Y C 1.872 177.486 175.900 -0.477 0.000 1.146 196 Y CA 1.206 59.080 58.100 -0.376 0.000 1.182 196 Y CB -0.594 37.308 38.460 -0.930 0.000 0.983 196 Y HN -0.028 nan 8.280 nan 0.000 0.524 197 D N -1.008 119.226 120.400 -0.275 0.000 2.371 197 D HA -0.030 4.610 4.640 0.000 0.000 0.221 197 D C -0.061 175.805 176.300 -0.724 0.000 0.986 197 D CA 0.440 54.228 54.000 -0.352 0.000 0.899 197 D CB -0.298 40.391 40.800 -0.186 0.000 0.902 197 D HN 0.185 nan 8.370 nan 0.000 0.530 198 C N 1.085 120.088 119.300 -0.495 0.000 2.358 198 C HA 0.444 4.904 4.460 0.000 0.000 0.342 198 C C 0.489 175.345 174.990 -0.224 0.000 1.234 198 C CA -1.425 57.359 59.018 -0.390 0.000 1.969 198 C CB 0.953 28.636 27.740 -0.096 0.000 2.346 198 C HN 0.160 nan 8.230 nan 0.000 0.525 199 Q N 0.986 120.721 119.800 -0.109 0.000 2.364 199 Q HA 0.094 4.434 4.340 0.000 0.000 0.267 199 Q C 1.043 177.026 176.000 -0.028 0.000 0.999 199 Q CA 0.169 55.998 55.803 0.042 0.000 0.886 199 Q CB 0.601 29.364 28.738 0.042 0.000 1.243 199 Q HN 0.780 nan 8.270 nan 0.000 0.415 200 T N 1.870 116.333 114.554 -0.152 0.000 2.720 200 T HA -0.224 4.126 4.350 0.000 0.000 0.268 200 T C 1.302 175.710 174.700 -0.487 0.000 1.037 200 T CA 1.991 63.810 62.100 -0.468 0.000 1.144 200 T CB -0.354 68.143 68.868 -0.617 0.000 0.864 200 T HN 0.868 nan 8.240 nan 0.000 0.444 201 D N 0.234 120.491 120.400 -0.239 0.000 2.182 201 D HA -0.164 4.476 4.640 0.000 0.000 0.201 201 D C 1.829 178.145 176.300 0.026 0.000 0.986 201 D CA 0.913 54.850 54.000 -0.105 0.000 0.847 201 D CB -0.520 40.257 40.800 -0.039 0.000 0.942 201 D HN 0.413 nan 8.370 nan 0.000 0.467 202 F N 1.165 121.080 119.950 -0.059 0.000 2.009 202 F HA 0.056 4.583 4.527 0.000 0.000 0.293 202 F C 2.544 178.415 175.800 0.118 0.000 1.156 202 F CA 1.341 59.384 58.000 0.071 0.000 1.168 202 F CB -0.365 38.658 39.000 0.038 0.000 0.981 202 F HN -0.254 nan 8.300 nan 0.000 0.475 203 R N -0.226 120.356 120.500 0.138 0.000 2.189 203 R HA -0.297 4.043 4.340 0.000 0.000 0.252 203 R C 2.433 178.720 176.300 -0.021 0.000 1.134 203 R CA 2.577 58.675 56.100 -0.004 0.000 0.954 203 R CB -1.342 28.904 30.300 -0.090 0.000 0.890 203 R HN 0.396 nan 8.270 nan 0.000 0.443 204 F N -1.130 118.708 119.950 -0.187 0.000 2.102 204 F HA -0.292 4.235 4.527 0.000 0.000 0.298 204 F C 2.515 178.078 175.800 -0.395 0.000 1.105 204 F CA 0.784 58.597 58.000 -0.310 0.000 1.239 204 F CB -0.610 38.193 39.000 -0.329 0.000 0.991 204 F HN 0.149 nan 8.300 nan 0.000 0.474 205 Y N 0.369 120.557 120.300 -0.187 0.000 2.102 205 Y HA -0.378 4.172 4.550 0.000 0.000 0.280 205 Y C 2.532 178.252 175.900 -0.301 0.000 1.178 205 Y CA 1.989 59.938 58.100 -0.252 0.000 1.146 205 Y CB -0.862 37.466 38.460 -0.219 0.000 0.968 205 Y HN 0.225 nan 8.280 nan 0.000 0.504 206 W N 0.983 121.865 121.300 -0.696 0.000 2.342 206 W HA -0.301 4.359 4.660 -0.000 0.000 0.297 206 W C 1.995 178.058 176.519 -0.760 0.000 1.213 206 W CA 2.055 58.901 57.345 -0.832 0.000 1.251 206 W CB -0.359 28.599 29.460 -0.837 0.000 1.136 206 W HN 0.306 nan 8.180 nan 0.000 0.526 207 M N -0.627 118.711 119.600 -0.436 0.000 2.139 207 M HA -0.275 4.205 4.480 0.000 0.000 0.260 207 M C 1.995 178.091 176.300 -0.339 0.000 1.078 207 M CA 2.097 57.186 55.300 -0.352 0.000 1.106 207 M CB -1.353 31.212 32.600 -0.057 0.000 1.275 207 M HN -0.027 nan 8.290 nan 0.000 0.425 208 H N -1.805 117.007 119.070 -0.430 0.000 2.518 208 H HA -0.085 4.471 4.556 0.000 0.000 0.289 208 H C 2.153 177.183 175.328 -0.496 0.000 1.051 208 H CA 0.849 56.673 56.048 -0.374 0.000 1.280 208 H CB 0.024 29.635 29.762 -0.251 0.000 1.380 208 H HN 0.348 nan 8.280 nan 0.000 0.566 209 S N -0.329 114.968 115.700 -0.673 0.000 2.486 209 S HA -0.007 4.463 4.470 0.000 0.000 0.220 209 S C 1.580 175.715 174.600 -0.774 0.000 1.011 209 S CA 0.589 58.296 58.200 -0.820 0.000 0.921 209 S CB 0.281 62.605 63.200 -1.459 0.000 0.785 209 S HN 0.179 nan 8.310 nan 0.000 0.517 210 K N 0.175 120.036 120.400 -0.899 0.000 2.464 210 K HA 0.462 4.782 4.320 0.000 0.000 0.206 210 K C 1.348 177.608 176.600 -0.566 0.000 1.186 210 K CA 0.067 55.819 56.287 -0.893 0.000 0.990 210 K CB -0.042 31.520 32.500 -1.564 0.000 1.003 210 K HN 0.201 nan 8.250 nan 0.000 0.562 211 L N 0.934 121.876 121.223 -0.467 0.000 2.068 211 L HA -0.004 4.336 4.340 0.000 0.000 0.204 211 L C -0.944 175.846 176.870 -0.132 0.000 1.076 211 L CA 1.069 55.774 54.840 -0.226 0.000 0.753 211 L CB -0.670 41.281 42.059 -0.180 0.000 0.910 211 L HN -0.012 nan 8.230 nan 0.000 0.439 212 P HA -0.040 nan 4.420 nan 0.000 0.249 212 P C 0.469 177.704 177.300 -0.107 0.000 1.241 212 P CA 0.856 63.884 63.100 -0.121 0.000 0.781 212 P CB 0.138 31.751 31.700 -0.145 0.000 1.088 213 E N -0.782 119.343 120.200 -0.125 0.000 2.538 213 E HA 0.077 4.427 4.350 0.000 0.000 0.207 213 E C 0.206 176.778 176.600 -0.047 0.000 1.002 213 E CA -0.068 56.270 56.400 -0.102 0.000 0.952 213 E CB 0.440 30.046 29.700 -0.156 0.000 1.031 213 E HN 0.261 nan 8.360 nan 0.000 0.476 214 E N 1.654 121.844 120.200 -0.016 0.000 2.313 214 E HA -0.017 4.333 4.350 0.000 0.000 0.272 214 E C 1.162 177.763 176.600 0.003 0.000 1.038 214 E CA -0.033 56.380 56.400 0.021 0.000 0.863 214 E CB 1.084 30.823 29.700 0.064 0.000 1.060 214 E HN 0.184 nan 8.360 nan 0.000 0.402 215 E N 2.016 122.216 120.200 -0.000 0.000 2.063 215 E HA -0.237 4.113 4.350 0.000 0.000 0.221 215 E C 1.193 177.793 176.600 0.001 0.000 1.052 215 E CA 2.056 58.453 56.400 -0.004 0.000 0.891 215 E CB -0.373 29.323 29.700 -0.007 0.000 0.792 215 E HN 0.629 nan 8.360 nan 0.000 0.482 216 G N -0.575 108.231 108.800 0.011 0.000 3.443 216 G HA2 0.189 4.149 3.960 0.000 0.000 0.252 216 G HA3 0.189 4.149 3.960 0.000 0.000 0.252 216 G C 1.275 176.204 174.900 0.049 0.000 1.015 216 G CA 0.196 45.308 45.100 0.021 0.000 0.891 216 G HN 0.163 nan 8.290 nan 0.000 0.510 217 L N 1.841 123.101 121.223 0.062 0.000 2.195 217 L HA -0.182 4.158 4.340 0.000 0.000 0.225 217 L C 2.136 179.110 176.870 0.175 0.000 1.096 217 L CA 2.271 57.185 54.840 0.124 0.000 0.814 217 L CB -0.225 41.888 42.059 0.090 0.000 0.901 217 L HN 0.187 nan 8.230 nan 0.000 0.446 218 G N -1.422 107.436 108.800 0.098 0.000 3.562 218 G HA2 0.320 4.280 3.960 0.000 0.000 0.279 218 G HA3 0.320 4.280 3.960 0.000 0.000 0.279 218 G C -0.107 174.814 174.900 0.035 0.000 1.314 218 G CA 0.135 45.275 45.100 0.068 0.000 1.189 218 G HN 0.410 nan 8.290 nan 0.000 0.562 219 E N -0.375 119.855 120.200 0.050 0.000 2.412 219 E HA 0.470 4.820 4.350 0.000 0.000 0.279 219 E C -1.004 175.614 176.600 0.030 0.000 0.984 219 E CA -0.866 55.548 56.400 0.024 0.000 0.788 219 E CB 1.708 31.417 29.700 0.015 0.000 1.277 219 E HN 0.011 nan 8.360 nan 0.000 0.455 220 K N 1.834 122.234 120.400 0.001 0.000 2.240 220 K HA 0.586 4.906 4.320 0.000 0.000 0.271 220 K C -0.985 175.609 176.600 -0.010 0.000 1.018 220 K CA -0.017 56.261 56.287 -0.015 0.000 0.874 220 K CB 0.980 33.444 32.500 -0.060 0.000 1.098 220 K HN 0.696 nan 8.250 nan 0.000 0.458 221 T N -0.186 114.370 114.554 0.004 0.000 2.612 221 T HA 0.266 4.616 4.350 0.000 0.000 0.296 221 T C 0.196 174.907 174.700 0.018 0.000 1.148 221 T CA -0.840 61.264 62.100 0.008 0.000 1.077 221 T CB 0.771 69.647 68.868 0.014 0.000 1.591 221 T HN 0.353 nan 8.240 nan 0.000 0.479 222 K N -0.275 120.136 120.400 0.019 0.000 2.404 222 K HA 0.354 4.674 4.320 0.000 0.000 0.194 222 K C 0.594 177.215 176.600 0.034 0.000 1.023 222 K CA 0.216 56.518 56.287 0.025 0.000 1.094 222 K CB -0.134 32.375 32.500 0.015 0.000 0.841 222 K HN 0.488 nan 8.250 nan 0.000 0.523 223 L N -0.663 120.582 121.223 0.036 0.000 3.515 223 L HA 0.262 4.602 4.340 0.000 0.000 0.322 223 L C -0.894 176.003 176.870 0.045 0.000 1.225 223 L CA 0.129 54.987 54.840 0.030 0.000 1.104 223 L CB 0.615 42.678 42.059 0.007 0.000 1.506 223 L HN -0.123 nan 8.230 nan 0.000 0.624 224 N N -0.591 118.152 118.700 0.073 0.000 2.725 224 N HA 0.354 5.094 4.740 0.000 0.000 0.248 224 N C -2.325 173.274 175.510 0.148 0.000 1.402 224 N CA -1.309 51.818 53.050 0.129 0.000 0.766 224 N CB 1.349 39.904 38.487 0.114 0.000 1.223 224 N HN -0.157 nan 8.380 nan 0.000 0.515 225 P HA 0.013 nan 4.420 nan 0.000 0.218 225 P C -0.664 176.542 177.300 -0.157 0.000 1.149 225 P CA 1.122 64.255 63.100 0.054 0.000 0.817 225 P CB 0.124 31.980 31.700 0.260 0.000 0.785 226 F N 0.042 120.123 119.950 0.219 0.000 2.427 226 F HA 0.308 4.835 4.527 0.000 0.000 0.348 226 F C 0.836 176.702 175.800 0.109 0.000 1.125 226 F CA -1.212 56.902 58.000 0.190 0.000 0.989 226 F CB 1.238 40.467 39.000 0.381 0.000 1.165 226 F HN -0.457 nan 8.300 nan 0.000 0.442 227 K N 3.197 123.672 120.400 0.124 0.000 2.382 227 K HA 0.268 4.588 4.320 0.000 0.000 0.275 227 K C -1.188 175.410 176.600 -0.003 0.000 1.009 227 K CA 0.173 56.507 56.287 0.079 0.000 0.970 227 K CB 0.659 33.145 32.500 -0.023 0.000 0.934 227 K HN 0.420 nan 8.250 nan 0.000 0.479 228 F N 1.512 121.514 119.950 0.086 0.000 2.427 228 F HA 0.239 4.766 4.527 0.000 0.000 0.348 228 F C -0.320 175.470 175.800 -0.017 0.000 1.125 228 F CA -0.892 57.154 58.000 0.077 0.000 0.989 228 F CB 1.569 40.636 39.000 0.112 0.000 1.165 228 F HN 0.064 nan 8.300 nan 0.000 0.442 229 V N 3.132 123.062 119.914 0.027 0.000 2.448 229 V HA 0.575 4.695 4.120 0.000 0.000 0.295 229 V C 0.384 176.531 176.094 0.088 0.000 1.025 229 V CA -0.962 61.329 62.300 -0.015 0.000 0.859 229 V CB 1.604 33.330 31.823 -0.162 0.000 0.988 229 V HN 0.838 nan 8.190 nan 0.000 0.431 230 G N 4.556 113.373 108.800 0.028 0.000 2.406 230 G HA2 0.440 4.400 3.960 0.000 0.000 0.251 230 G HA3 0.440 4.400 3.960 0.000 0.000 0.251 230 G C -0.383 174.535 174.900 0.030 0.000 1.271 230 G CA -0.441 44.658 45.100 -0.002 0.000 0.859 230 G HN 0.612 nan 8.290 nan 0.000 0.540 231 L N 2.590 123.885 121.223 0.120 0.000 2.319 231 L HA 0.177 4.517 4.340 0.000 0.000 0.280 231 L C 0.730 177.642 176.870 0.071 0.000 1.099 231 L CA -0.377 54.560 54.840 0.162 0.000 0.828 231 L CB 0.787 42.932 42.059 0.142 0.000 1.150 231 L HN 0.529 nan 8.230 nan 0.000 0.442 232 K N 3.229 123.662 120.400 0.055 0.000 2.414 232 K HA 0.087 4.407 4.320 0.000 0.000 0.272 232 K C -0.355 176.065 176.600 -0.300 0.000 0.993 232 K CA -0.260 55.963 56.287 -0.106 0.000 0.964 232 K CB 0.312 32.670 32.500 -0.236 0.000 0.925 232 K HN 0.576 nan 8.250 nan 0.000 0.487 233 N N 0.577 119.005 118.700 -0.453 0.000 2.328 233 N HA 0.595 5.335 4.740 0.000 0.000 0.299 233 N C -1.203 173.881 175.510 -0.710 0.000 1.179 233 N CA -0.744 52.025 53.050 -0.469 0.000 0.793 233 N CB 0.927 39.368 38.487 -0.077 0.000 1.366 233 N HN 0.312 nan 8.380 nan 0.000 0.493 234 F N -2.184 117.862 119.950 0.160 0.000 2.675 234 F HA 0.717 5.244 4.527 0.000 0.000 0.324 234 F C -2.375 173.530 175.800 0.176 0.000 1.106 234 F CA -2.078 56.010 58.000 0.148 0.000 0.970 234 F CB 1.069 40.149 39.000 0.133 0.000 1.385 234 F HN 0.312 nan 8.300 nan 0.000 0.489 235 P HA 0.217 nan 4.420 nan 0.000 0.278 235 P C -0.573 176.906 177.300 0.299 0.000 1.258 235 P CA -0.351 62.927 63.100 0.296 0.000 0.811 235 P CB 1.385 33.218 31.700 0.221 0.000 1.063 236 C N -0.092 119.383 119.300 0.291 0.000 2.470 236 C HA 0.192 4.652 4.460 0.000 0.000 0.311 236 C C 1.090 176.190 174.990 0.183 0.000 1.387 236 C CA 0.008 59.191 59.018 0.275 0.000 1.783 236 C CB -1.731 26.217 27.740 0.346 0.000 2.416 236 C HN 0.584 nan 8.230 nan 0.000 0.558 237 T N -1.161 113.488 114.554 0.160 0.000 2.907 237 T HA 0.222 4.572 4.350 0.000 0.000 0.298 237 T C -1.400 173.354 174.700 0.090 0.000 1.017 237 T CA -0.953 61.216 62.100 0.115 0.000 1.118 237 T CB 1.175 70.107 68.868 0.107 0.000 0.948 237 T HN -0.012 nan 8.240 nan 0.000 0.531 238 P HA -0.234 nan 4.420 nan 0.000 0.219 238 P C 1.422 178.751 177.300 0.048 0.000 1.159 238 P CA 1.429 64.558 63.100 0.048 0.000 0.944 238 P CB 0.027 31.749 31.700 0.037 0.000 0.792 239 E N -0.757 119.472 120.200 0.048 0.000 2.114 239 E HA -0.193 4.157 4.350 0.000 0.000 0.199 239 E C 2.150 178.779 176.600 0.048 0.000 1.008 239 E CA 1.683 58.110 56.400 0.044 0.000 0.810 239 E CB -1.116 28.611 29.700 0.045 0.000 0.739 239 E HN 0.193 nan 8.360 nan 0.000 0.456 240 S N -0.272 115.469 115.700 0.070 0.000 2.380 240 S HA -0.170 4.300 4.470 0.000 0.000 0.213 240 S C 1.897 176.520 174.600 0.039 0.000 1.037 240 S CA 1.557 59.803 58.200 0.077 0.000 1.034 240 S CB -0.551 62.729 63.200 0.133 0.000 1.022 240 S HN 0.250 nan 8.310 nan 0.000 0.418 241 L N 1.268 122.528 121.223 0.062 0.000 2.149 241 L HA -0.283 4.057 4.340 0.000 0.000 0.223 241 L C 2.857 179.733 176.870 0.011 0.000 1.089 241 L CA 1.777 56.643 54.840 0.044 0.000 0.800 241 L CB -1.710 40.397 42.059 0.081 0.000 0.897 241 L HN 0.519 nan 8.230 nan 0.000 0.443 242 C N 0.799 120.111 119.300 0.020 0.000 2.437 242 C HA -0.255 4.205 4.460 0.000 0.000 0.284 242 C C 2.541 177.527 174.990 -0.006 0.000 1.208 242 C CA 1.864 60.888 59.018 0.011 0.000 1.764 242 C CB -0.927 26.823 27.740 0.016 0.000 2.039 242 C HN 0.669 nan 8.230 nan 0.000 0.444 243 D N -0.613 119.781 120.400 -0.009 0.000 2.149 243 D HA -0.155 4.485 4.640 0.000 0.000 0.198 243 D C 1.912 178.175 176.300 -0.062 0.000 0.990 243 D CA 1.325 55.311 54.000 -0.023 0.000 0.839 243 D CB -0.244 40.552 40.800 -0.008 0.000 0.948 243 D HN 0.363 nan 8.370 nan 0.000 0.460 244 V N 0.237 120.083 119.914 -0.114 0.000 2.720 244 V HA -0.139 3.981 4.120 0.000 0.000 0.256 244 V C 1.443 177.489 176.094 -0.080 0.000 1.082 244 V CA 1.147 63.306 62.300 -0.235 0.000 1.101 244 V CB -0.096 31.465 31.823 -0.438 0.000 0.693 244 V HN 0.175 nan 8.190 nan 0.000 0.479 245 L N 0.005 121.207 121.223 -0.034 0.000 2.558 245 L HA 0.185 4.525 4.340 0.000 0.000 0.225 245 L C 1.798 178.689 176.870 0.034 0.000 1.128 245 L CA 1.317 56.162 54.840 0.008 0.000 0.868 245 L CB -0.172 41.888 42.059 0.002 0.000 1.006 245 L HN 0.378 nan 8.230 nan 0.000 0.454 246 S N -1.771 113.942 115.700 0.021 0.000 2.663 246 S HA 0.332 4.803 4.470 0.000 0.000 0.243 246 S C 0.725 175.331 174.600 0.010 0.000 1.009 246 S CA -0.311 57.901 58.200 0.020 0.000 0.988 246 S CB 0.236 63.438 63.200 0.002 0.000 0.896 246 S HN 0.135 nan 8.310 nan 0.000 0.502 247 M N 1.811 121.424 119.600 0.022 0.000 2.114 247 M HA 0.277 4.757 4.480 0.000 0.000 0.293 247 M C -0.475 175.785 176.300 -0.066 0.000 1.201 247 M CA 0.074 55.307 55.300 -0.111 0.000 1.107 247 M CB 0.264 32.624 32.600 -0.400 0.000 1.405 247 M HN 0.027 nan 8.290 nan 0.000 0.486 248 D N 0.006 120.276 120.400 -0.218 0.000 2.198 248 D HA 0.578 5.218 4.640 0.000 0.000 0.247 248 D C -1.222 174.842 176.300 -0.393 0.000 1.010 248 D CA -0.010 53.906 54.000 -0.141 0.000 0.880 248 D CB 1.383 42.115 40.800 -0.113 0.000 1.209 248 D HN 0.182 nan 8.370 nan 0.000 0.451 249 F N 0.534 120.339 119.950 -0.241 0.000 2.631 249 F HA 0.365 4.892 4.527 0.000 0.000 0.328 249 F C -1.324 174.203 175.800 -0.454 0.000 1.067 249 F CA -1.647 56.065 58.000 -0.479 0.000 0.969 249 F CB 1.319 39.833 39.000 -0.811 0.000 1.332 249 F HN 0.123 nan 8.300 nan 0.000 0.490 250 P HA 0.157 nan 4.420 nan 0.000 0.257 250 P C -0.873 176.439 177.300 0.020 0.000 1.325 250 P CA 0.535 63.567 63.100 -0.113 0.000 0.850 250 P CB -0.113 31.610 31.700 0.037 0.000 1.324 251 F N -2.376 117.634 119.950 0.099 0.000 3.168 251 F HA 0.649 5.176 4.527 -0.000 0.000 0.330 251 F C -0.609 175.177 175.800 -0.024 0.000 1.220 251 F CA -1.556 56.444 58.000 0.000 0.000 0.960 251 F CB 0.937 39.839 39.000 -0.163 0.000 1.501 251 F HN -0.413 nan 8.300 nan 0.000 0.521 252 E N 1.105 121.526 120.200 0.368 0.000 2.151 252 E HA 0.486 4.837 4.350 0.000 0.000 0.275 252 E C -1.337 175.358 176.600 0.159 0.000 0.936 252 E CA -0.923 55.586 56.400 0.181 0.000 0.777 252 E CB 2.135 31.885 29.700 0.082 0.000 1.108 252 E HN 0.476 nan 8.360 nan 0.000 0.401 253 V N 4.509 124.457 119.914 0.057 0.000 2.521 253 V HA -0.054 4.066 4.120 0.000 0.000 0.286 253 V C 0.751 176.816 176.094 -0.048 0.000 1.034 253 V CA 0.381 62.647 62.300 -0.056 0.000 1.045 253 V CB 1.073 32.780 31.823 -0.193 0.000 0.974 253 V HN 0.782 nan 8.190 nan 0.000 0.480 254 D N 2.804 123.173 120.400 -0.052 0.000 2.369 254 D HA 0.310 4.950 4.640 0.000 0.000 0.231 254 D C 0.687 176.976 176.300 -0.019 0.000 0.967 254 D CA 1.528 55.552 54.000 0.041 0.000 0.905 254 D CB 0.937 41.804 40.800 0.112 0.000 1.044 254 D HN 0.756 nan 8.370 nan 0.000 0.487 255 G N -0.780 107.934 108.800 -0.144 0.000 2.321 255 G HA2 0.389 4.349 3.960 0.000 0.000 0.296 255 G HA3 0.389 4.349 3.960 0.000 0.000 0.296 255 G C -1.933 172.726 174.900 -0.402 0.000 1.287 255 G CA -0.715 44.048 45.100 -0.562 0.000 0.846 255 G HN 0.090 nan 8.290 nan 0.000 0.508 256 L N 0.060 120.960 121.223 -0.537 0.000 2.362 256 L HA 0.625 4.965 4.340 0.000 0.000 0.275 256 L C -0.890 175.722 176.870 -0.430 0.000 0.998 256 L CA -0.903 53.709 54.840 -0.382 0.000 0.820 256 L CB 1.791 43.600 42.059 -0.416 0.000 1.270 256 L HN 0.329 nan 8.230 nan 0.000 0.415 257 L N 2.724 123.746 121.223 -0.334 0.000 2.343 257 L HA 0.547 4.887 4.340 0.000 0.000 0.275 257 L C -0.859 175.737 176.870 -0.456 0.000 1.056 257 L CA 0.151 54.867 54.840 -0.207 0.000 0.804 257 L CB 1.213 43.289 42.059 0.029 0.000 1.203 257 L HN 0.237 nan 8.230 nan 0.000 0.440 258 F N 3.061 123.069 119.950 0.097 0.000 2.553 258 F HA 0.406 4.932 4.527 -0.000 0.000 0.335 258 F C -0.871 175.133 175.800 0.339 0.000 1.148 258 F CA -0.583 57.615 58.000 0.330 0.000 0.963 258 F CB 0.925 40.112 39.000 0.313 0.000 1.217 258 F HN 0.208 nan 8.300 nan 0.000 0.441 259 Y N 1.981 122.624 120.300 0.571 0.000 2.331 259 Y HA 0.227 4.777 4.550 0.000 0.000 0.338 259 Y C 0.509 176.298 175.900 -0.185 0.000 0.992 259 Y CA -0.854 57.376 58.100 0.217 0.000 1.121 259 Y CB 0.852 39.403 38.460 0.151 0.000 1.184 259 Y HN 0.498 nan 8.280 nan 0.000 0.469 260 H N 5.489 124.095 119.070 -0.772 0.000 3.082 260 H HA 0.016 4.572 4.556 0.000 0.000 0.275 260 H C 0.955 175.961 175.328 -0.537 0.000 1.032 260 H CA 0.362 55.565 56.048 -1.409 0.000 1.477 260 H CB 0.684 29.679 29.762 -1.279 0.000 1.520 260 H HN 0.868 nan 8.280 nan 0.000 0.521 261 K N 3.119 123.091 120.400 -0.713 0.000 2.128 261 K HA -0.302 4.018 4.320 0.000 0.000 0.220 261 K C 1.344 177.715 176.600 -0.382 0.000 1.049 261 K CA 2.532 58.565 56.287 -0.424 0.000 0.948 261 K CB -0.058 32.253 32.500 -0.315 0.000 0.742 261 K HN 0.765 nan 8.250 nan 0.000 0.465 262 Q N 0.328 119.810 119.800 -0.530 0.000 2.217 262 Q HA 0.092 4.432 4.340 0.000 0.000 0.226 262 Q C 0.012 176.011 176.000 -0.002 0.000 0.875 262 Q CA -0.020 55.667 55.803 -0.194 0.000 0.974 262 Q CB 0.563 29.218 28.738 -0.138 0.000 1.079 262 Q HN -0.057 nan 8.270 nan 0.000 0.463 263 T N 0.520 115.080 114.554 0.009 0.000 2.817 263 T HA 0.165 4.515 4.350 0.000 0.000 0.293 263 T C -0.214 174.623 174.700 0.229 0.000 0.964 263 T CA -0.538 61.626 62.100 0.106 0.000 1.085 263 T CB 0.473 69.404 68.868 0.104 0.000 0.921 263 T HN 0.344 nan 8.240 nan 0.000 0.502 264 H N 2.614 121.711 119.070 0.045 0.000 2.307 264 H HA 0.226 4.782 4.556 -0.000 0.000 0.349 264 H C -0.811 174.597 175.328 0.132 0.000 1.754 264 H CA -0.516 55.573 56.048 0.069 0.000 1.431 264 H CB 0.045 29.841 29.762 0.057 0.000 1.666 264 H HN 0.691 nan 8.280 nan 0.000 0.582 265 Y N 0.823 121.225 120.300 0.169 0.000 2.491 265 Y HA 0.265 4.815 4.550 -0.000 0.000 0.334 265 Y C -0.461 175.580 175.900 0.236 0.000 0.969 265 Y CA -0.543 57.665 58.100 0.179 0.000 1.241 265 Y CB 0.473 39.019 38.460 0.144 0.000 1.105 265 Y HN 0.494 nan 8.280 nan 0.000 0.503 266 S N 7.080 122.770 115.700 -0.016 0.000 2.566 266 S HA 0.580 5.050 4.470 0.000 0.000 0.324 266 S C -2.962 171.605 174.600 -0.055 0.000 1.081 266 S CA -1.868 56.368 58.200 0.060 0.000 1.105 266 S CB 1.530 64.780 63.200 0.083 0.000 0.981 266 S HN 0.374 nan 8.310 nan 0.000 0.464 267 P HA 0.283 nan 4.420 nan 0.000 0.269 267 P C 1.022 178.328 177.300 0.011 0.000 1.200 267 P CA 1.618 64.742 63.100 0.041 0.000 0.779 267 P CB -0.118 31.638 31.700 0.093 0.000 0.841 268 G N 1.196 110.006 108.800 0.018 0.000 2.855 268 G HA2 -0.132 3.828 3.960 0.000 0.000 0.352 268 G HA3 -0.132 3.828 3.960 0.000 0.000 0.352 268 G C -0.577 174.323 174.900 0.000 0.000 1.415 268 G CA -0.325 44.782 45.100 0.012 0.000 0.871 268 G HN 0.643 nan 8.290 nan 0.000 0.543 269 S N -0.691 115.012 115.700 0.005 0.000 2.537 269 S HA 0.508 4.978 4.470 0.000 0.000 0.286 269 S C 0.434 175.046 174.600 0.019 0.000 1.299 269 S CA 0.731 58.936 58.200 0.008 0.000 1.067 269 S CB 1.593 64.803 63.200 0.017 0.000 0.864 269 S HN 1.591 nan 8.310 nan 0.000 0.494 270 T N 2.595 117.166 114.554 0.027 0.000 2.952 270 T HA 0.467 4.817 4.350 0.000 0.000 0.305 270 T C -2.446 172.299 174.700 0.076 0.000 1.064 270 T CA -1.948 60.179 62.100 0.046 0.000 1.008 270 T CB 1.685 70.577 68.868 0.040 0.000 1.078 270 T HN 0.315 nan 8.240 nan 0.000 0.459 271 P HA 0.141 nan 4.420 nan 0.000 0.242 271 P C 1.103 178.527 177.300 0.207 0.000 1.197 271 P CA 0.281 63.456 63.100 0.126 0.000 0.765 271 P CB 0.142 31.901 31.700 0.100 0.000 0.936 272 L N -0.829 120.506 121.223 0.186 0.000 2.592 272 L HA 0.125 4.465 4.340 0.000 0.000 0.227 272 L C 0.383 177.408 176.870 0.259 0.000 1.127 272 L CA 0.169 55.147 54.840 0.230 0.000 0.884 272 L CB 0.351 42.470 42.059 0.101 0.000 1.065 272 L HN -0.249 nan 8.230 nan 0.000 0.457 273 V N 0.045 120.085 119.914 0.209 0.000 2.357 273 V HA 0.473 4.593 4.120 0.000 0.000 0.281 273 V C 0.350 176.556 176.094 0.186 0.000 1.015 273 V CA -0.669 61.699 62.300 0.114 0.000 0.827 273 V CB 1.157 32.891 31.823 -0.148 0.000 1.018 273 V HN 0.134 nan 8.190 nan 0.000 0.432 274 G N 4.208 113.217 108.800 0.349 0.000 2.332 274 G HA2 0.508 4.468 3.960 0.000 0.000 0.310 274 G HA3 0.508 4.468 3.960 0.000 0.000 0.310 274 G C -0.880 174.329 174.900 0.514 0.000 1.123 274 G CA -0.402 44.889 45.100 0.319 0.000 0.873 274 G HN 0.694 nan 8.290 nan 0.000 0.460 275 W N 4.083 125.447 121.300 0.106 0.000 2.627 275 W HA 0.757 5.417 4.660 -0.000 0.000 0.339 275 W C -2.447 174.092 176.519 0.033 0.000 1.058 275 W CA -1.031 56.315 57.345 0.002 0.000 1.223 275 W CB 1.703 30.985 29.460 -0.297 0.000 1.389 275 W HN 0.301 nan 8.180 nan 0.000 0.541 276 L N 5.138 125.954 121.223 -0.679 0.000 2.545 276 L HA 0.412 4.752 4.340 0.000 0.000 0.258 276 L C -0.208 176.194 176.870 -0.780 0.000 0.942 276 L CA -0.920 53.724 54.840 -0.328 0.000 0.855 276 L CB 1.826 43.955 42.059 0.117 0.000 1.374 276 L HN 0.429 nan 8.230 nan 0.000 0.411 277 R N 3.490 123.675 120.500 -0.525 0.000 2.490 277 R HA 0.307 4.647 4.340 0.000 0.000 0.280 277 R C -1.610 174.287 176.300 -0.671 0.000 1.077 277 R CA -1.842 53.851 56.100 -0.679 0.000 1.065 277 R CB 0.219 30.151 30.300 -0.613 0.000 1.003 277 R HN 0.360 nan 8.270 nan 0.000 0.470 278 P HA -0.227 nan 4.420 nan 0.000 0.219 278 P C 0.858 178.032 177.300 -0.209 0.000 1.151 278 P CA 1.880 64.794 63.100 -0.310 0.000 0.850 278 P CB -0.142 31.438 31.700 -0.201 0.000 0.784 279 Y N -2.279 118.013 120.300 -0.014 0.000 2.314 279 Y HA 0.181 4.731 4.550 0.000 0.000 0.294 279 Y C 2.557 178.456 175.900 -0.003 0.000 1.119 279 Y CA 0.098 58.194 58.100 -0.006 0.000 1.179 279 Y CB -1.936 36.522 38.460 -0.003 0.000 1.025 279 Y HN -0.257 nan 8.280 nan 0.000 0.541 280 M N 0.805 120.454 119.600 0.081 0.000 2.255 280 M HA -0.204 4.276 4.480 0.000 0.000 0.259 280 M C 2.236 178.564 176.300 0.047 0.000 1.071 280 M CA 1.711 57.082 55.300 0.118 0.000 1.074 280 M CB -0.517 32.118 32.600 0.059 0.000 1.384 280 M HN 0.396 nan 8.290 nan 0.000 0.415 281 V N 0.372 120.297 119.914 0.019 0.000 2.219 281 V HA -0.294 3.826 4.120 0.000 0.000 0.248 281 V C 2.023 178.125 176.094 0.013 0.000 1.053 281 V CA 2.730 65.042 62.300 0.019 0.000 1.009 281 V CB -0.537 31.306 31.823 0.032 0.000 0.636 281 V HN 0.578 nan 8.190 nan 0.000 0.445 282 S N -0.063 115.652 115.700 0.024 0.000 2.595 282 S HA -0.081 4.390 4.470 0.000 0.000 0.235 282 S C 1.183 175.789 174.600 0.009 0.000 0.974 282 S CA 0.994 59.203 58.200 0.016 0.000 0.942 282 S CB -0.456 62.758 63.200 0.023 0.000 0.766 282 S HN 0.793 nan 8.310 nan 0.000 0.536 283 D N 1.441 121.848 120.400 0.012 0.000 2.216 283 D HA 0.047 4.687 4.640 0.000 0.000 0.208 283 D C 0.528 176.811 176.300 -0.028 0.000 0.960 283 D CA 0.369 54.364 54.000 -0.007 0.000 0.861 283 D CB -0.250 40.550 40.800 -0.000 0.000 0.985 283 D HN 0.238 nan 8.370 nan 0.000 0.493 284 V N 2.587 122.484 119.914 -0.028 0.000 2.071 284 V HA 0.094 4.214 4.120 0.000 0.000 0.254 284 V C -0.230 175.829 176.094 -0.058 0.000 1.456 284 V CA -0.288 61.980 62.300 -0.052 0.000 1.383 284 V CB -1.235 30.550 31.823 -0.063 0.000 1.433 284 V HN 0.143 nan 8.190 nan 0.000 0.499 285 L N 3.140 124.334 121.223 -0.048 0.000 3.423 285 L HA -0.138 4.202 4.340 0.000 0.000 0.671 285 L C 1.057 177.911 176.870 -0.026 0.000 1.083 285 L CA 1.203 56.019 54.840 -0.040 0.000 1.201 285 L CB -1.128 40.899 42.059 -0.053 0.000 1.578 285 L HN 0.668 nan 8.230 nan 0.000 0.839 349 S N 0.978 116.688 115.700 0.017 0.000 2.880 349 S HA 0.625 5.095 4.470 0.000 0.000 0.308 349 S C -1.523 173.055 174.600 -0.036 0.000 1.195 349 S CA -0.620 57.572 58.200 -0.013 0.000 0.866 349 S CB 1.116 64.288 63.200 -0.047 0.000 1.254 349 S HN 0.389 nan 8.310 nan 0.000 0.571 350 P HA 0.444 nan 4.420 nan 0.000 0.338 350 P C -1.276 175.945 177.300 -0.133 0.000 1.417 350 P CA -0.047 63.017 63.100 -0.059 0.000 0.868 350 P CB -0.161 31.515 31.700 -0.039 0.000 2.131 351 D N -3.073 117.246 120.400 -0.135 0.000 2.533 351 D HA 0.198 4.838 4.640 0.000 0.000 0.247 351 D C -0.842 175.334 176.300 -0.206 0.000 1.056 351 D CA -0.756 53.055 54.000 -0.314 0.000 1.054 351 D CB -0.513 40.254 40.800 -0.055 0.000 1.400 351 D HN 0.301 nan 8.370 nan 0.000 0.533 352 H N -1.087 117.983 119.070 -0.001 0.000 3.184 352 H HA 0.350 4.906 4.556 0.000 0.000 0.274 352 H C -1.923 173.405 175.328 0.000 0.000 0.962 352 H CA -1.138 54.909 56.048 -0.002 0.000 1.441 352 H CB -1.246 28.514 29.762 -0.003 0.000 1.518 352 H HN 0.120 nan 8.280 nan 0.000 0.539 353 P HA 0.091 nan 4.420 nan 0.000 0.271 353 P C 1.325 178.659 177.300 0.056 0.000 1.233 353 P CA 0.038 63.176 63.100 0.062 0.000 0.764 353 P CB 1.345 33.066 31.700 0.036 0.000 0.825 354 G N 1.541 110.368 108.800 0.046 0.000 2.639 354 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 354 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 354 G C 1.686 176.599 174.900 0.021 0.000 1.267 354 G CA 0.883 45.999 45.100 0.027 0.000 0.801 354 G HN 0.533 nan 8.290 nan 0.000 0.592 355 C N -0.969 118.342 119.300 0.018 0.000 2.359 355 C HA 0.006 4.466 4.460 0.000 0.000 0.277 355 C C 1.882 176.880 174.990 0.013 0.000 1.192 355 C CA 1.299 60.325 59.018 0.013 0.000 1.759 355 C CB -1.047 26.700 27.740 0.012 0.000 2.038 355 C HN 0.651 nan 8.230 nan 0.000 0.448 356 L N -1.342 119.890 121.223 0.015 0.000 3.624 356 L HA -0.160 4.180 4.340 0.000 0.000 0.425 356 L C 0.130 177.006 176.870 0.010 0.000 1.247 356 L CA -0.065 54.784 54.840 0.015 0.000 0.861 356 L CB -1.014 41.054 42.059 0.016 0.000 1.965 356 L HN 0.489 nan 8.230 nan 0.000 0.751 357 M N -1.488 118.117 119.600 0.009 0.000 2.734 357 M HA 0.381 4.861 4.480 0.000 0.000 0.264 357 M C 0.766 177.070 176.300 0.006 0.000 1.080 357 M CA -0.746 54.558 55.300 0.007 0.000 0.981 357 M CB 0.291 32.894 32.600 0.006 0.000 1.514 357 M HN 0.175 nan 8.290 nan 0.000 0.569 358 E N 1.597 121.800 120.200 0.005 0.000 2.537 358 E HA -0.112 4.238 4.350 0.000 0.000 0.269 358 E C -0.248 176.354 176.600 0.004 0.000 1.038 358 E CA 0.058 56.461 56.400 0.004 0.000 0.977 358 E CB 0.477 30.179 29.700 0.004 0.000 0.973 358 E HN 0.372 nan 8.360 nan 0.000 0.456 359 N N 0.000 118.702 118.700 0.004 0.000 1.763 359 N HA 0.000 4.740 4.740 0.000 0.000 0.220 359 N CA 0.000 53.052 53.050 0.003 0.000 0.885 359 N CB 0.000 38.488 38.487 0.002 0.000 1.341 359 N HN 0.000 nan 8.380 nan 0.000 0.667