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 2jk0_1_H DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAGSXXX XXXXXXXXXG ALGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.503 175.510 -0.012 0.000 1.280 3 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 3 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 4 L N 3.141 124.356 121.223 -0.014 0.000 2.397 4 L HA 0.423 4.762 4.340 -0.002 0.000 0.271 4 L C -2.106 174.751 176.870 -0.021 0.000 1.148 4 L CA -1.380 53.448 54.840 -0.019 0.000 0.825 4 L CB 0.316 42.362 42.059 -0.022 0.000 1.117 4 L HN 0.258 nan 8.230 nan 0.000 0.456 5 P HA 0.120 nan 4.420 nan 0.000 0.274 5 P C -1.252 176.032 177.300 -0.026 0.000 1.237 5 P CA -0.509 62.577 63.100 -0.024 0.000 0.793 5 P CB 0.448 32.133 31.700 -0.026 0.000 0.977 6 N N 1.940 120.626 118.700 -0.024 0.000 2.426 6 N HA 0.261 4.999 4.740 -0.002 0.000 0.257 6 N C -0.546 174.946 175.510 -0.029 0.000 1.002 6 N CA -0.185 52.850 53.050 -0.025 0.000 0.942 6 N CB 0.688 39.163 38.487 -0.020 0.000 1.112 6 N HN 0.244 nan 8.380 nan 0.000 0.499 7 I N 2.128 122.678 120.570 -0.034 0.000 2.441 7 I HA 0.339 4.508 4.170 -0.002 0.000 0.295 7 I C 0.135 176.229 176.117 -0.039 0.000 0.994 7 I CA -0.935 60.341 61.300 -0.040 0.000 1.144 7 I CB 1.717 39.688 38.000 -0.049 0.000 1.314 7 I HN 0.035 nan 8.210 nan 0.000 0.445 8 V N 6.793 126.681 119.914 -0.043 0.000 2.347 8 V HA 0.416 4.535 4.120 -0.002 0.000 0.280 8 V C 0.310 176.370 176.094 -0.057 0.000 1.021 8 V CA -0.569 61.705 62.300 -0.044 0.000 0.847 8 V CB 1.604 33.403 31.823 -0.040 0.000 0.990 8 V HN 0.426 nan 8.190 nan 0.000 0.444 9 I N 6.095 126.634 120.570 -0.052 0.000 2.337 9 I HA 0.283 4.452 4.170 -0.002 0.000 0.291 9 I C -0.608 175.473 176.117 -0.059 0.000 1.046 9 I CA -0.231 61.033 61.300 -0.060 0.000 1.324 9 I CB 1.073 39.047 38.000 -0.045 0.000 1.409 9 I HN 0.404 nan 8.210 nan 0.000 0.494 10 L N 7.286 128.459 121.223 -0.082 0.000 2.277 10 L HA 0.507 4.846 4.340 -0.002 0.000 0.284 10 L C 0.395 177.226 176.870 -0.064 0.000 1.028 10 L CA -0.012 54.783 54.840 -0.075 0.000 0.835 10 L CB 1.333 43.336 42.059 -0.093 0.000 1.215 10 L HN 0.628 nan 8.230 nan 0.000 0.425 11 A N 2.408 125.207 122.820 -0.036 0.000 2.328 11 A HA 0.613 4.932 4.320 -0.002 0.000 0.284 11 A C 0.745 178.325 177.584 -0.005 0.000 1.160 11 A CA -0.195 51.831 52.037 -0.018 0.000 0.818 11 A CB 0.522 19.513 19.000 -0.014 0.000 1.087 11 A HN 0.770 nan 8.150 nan 0.000 0.504 12 T N 0.716 115.278 114.554 0.013 0.000 2.987 12 T HA 0.520 4.869 4.350 -0.002 0.000 0.248 12 T C 1.009 175.693 174.700 -0.026 0.000 0.997 12 T CA 0.890 63.001 62.100 0.018 0.000 1.013 12 T CB 0.332 69.265 68.868 0.109 0.000 1.077 12 T HN 1.707 nan 8.240 nan 0.000 0.483 13 G N 0.044 108.823 108.800 -0.036 0.000 2.384 13 G HA2 0.436 4.395 3.960 -0.002 0.000 0.150 13 G HA3 0.436 4.395 3.960 -0.002 0.000 0.150 13 G C 0.023 174.890 174.900 -0.054 0.000 1.269 13 G CA -0.089 44.982 45.100 -0.049 0.000 1.094 13 G HN 1.080 nan 8.290 nan 0.000 0.467 14 G N -2.213 106.546 108.800 -0.069 0.000 2.796 14 G HA2 0.198 4.157 3.960 -0.002 0.000 0.571 14 G HA3 0.198 4.157 3.960 -0.002 0.000 0.571 14 G C 0.908 175.800 174.900 -0.013 0.000 1.370 14 G CA 0.702 45.771 45.100 -0.052 0.000 0.856 14 G HN 1.760 nan 8.290 nan 0.000 0.538 15 T N 0.188 114.746 114.554 0.006 0.000 2.833 15 T HA -0.092 4.257 4.350 -0.002 0.000 0.269 15 T C 2.478 177.191 174.700 0.022 0.000 1.054 15 T CA 1.658 63.769 62.100 0.017 0.000 1.135 15 T CB -0.192 68.695 68.868 0.031 0.000 0.869 15 T HN 0.647 nan 8.240 nan 0.000 0.466 16 I N 0.891 121.479 120.570 0.029 0.000 2.248 16 I HA -0.137 4.032 4.170 -0.002 0.000 0.248 16 I C 1.423 177.551 176.117 0.018 0.000 1.107 16 I CA 1.105 62.422 61.300 0.029 0.000 1.373 16 I CB -0.108 37.915 38.000 0.039 0.000 1.055 16 I HN 0.165 nan 8.210 nan 0.000 0.418 17 A N 0.712 123.538 122.820 0.010 0.000 3.213 17 A HA 0.657 4.976 4.320 -0.002 0.000 0.308 17 A C 0.206 177.790 177.584 0.000 0.000 1.177 17 A CA 0.121 52.160 52.037 0.004 0.000 1.010 17 A CB -0.591 18.408 19.000 -0.001 0.000 1.092 17 A HN 0.411 nan 8.150 nan 0.000 0.583 18 G N -1.041 107.761 108.800 0.003 0.000 2.682 18 G HA2 0.751 4.710 3.960 -0.002 0.000 0.300 18 G HA3 0.751 4.710 3.960 -0.002 0.000 0.300 18 G C -0.548 174.354 174.900 0.003 0.000 1.391 18 G CA 0.392 45.493 45.100 0.001 0.000 0.990 18 G HN 0.890 nan 8.290 nan 0.000 0.501 33 A N 0.403 123.221 122.820 -0.004 0.000 2.353 33 A HA 0.825 5.144 4.320 -0.002 0.000 0.218 33 A C 1.725 179.307 177.584 -0.004 0.000 1.760 33 A CA 2.314 54.348 52.037 -0.005 0.000 0.638 33 A CB -1.198 17.799 19.000 -0.005 0.000 1.280 33 A HN 2.298 nan 8.150 nan 0.000 0.511 34 L N -1.466 119.755 121.223 -0.003 0.000 2.728 34 L HA 0.325 4.664 4.340 -0.002 0.000 0.527 34 L C 0.396 177.264 176.870 -0.003 0.000 1.002 34 L CA 0.446 55.285 54.840 -0.002 0.000 1.273 34 L CB -1.999 40.060 42.059 0.000 0.000 1.435 34 L HN 1.851 nan 8.230 nan 0.000 0.711 35 G N 1.194 109.992 108.800 -0.003 0.000 2.597 35 G HA2 0.713 4.672 3.960 -0.002 0.000 0.317 35 G HA3 0.713 4.672 3.960 -0.002 0.000 0.317 35 G C 1.188 176.085 174.900 -0.004 0.000 1.230 35 G CA 0.303 45.400 45.100 -0.005 0.000 0.996 35 G HN 2.262 nan 8.290 nan 0.000 0.490 36 V N -0.218 119.692 119.914 -0.007 0.000 2.250 36 V HA -0.221 3.898 4.120 -0.002 0.000 0.253 36 V C 2.735 178.826 176.094 -0.006 0.000 1.065 36 V CA 3.258 65.553 62.300 -0.008 0.000 1.039 36 V CB -0.264 31.551 31.823 -0.013 0.000 0.647 36 V HN 0.848 nan 8.190 nan 0.000 0.446 37 E N 0.243 120.440 120.200 -0.006 0.000 2.077 37 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 37 E C 2.084 178.684 176.600 -0.001 0.000 0.989 37 E CA 2.367 58.765 56.400 -0.004 0.000 0.800 37 E CB -0.826 28.872 29.700 -0.004 0.000 0.746 37 E HN 0.739 nan 8.360 nan 0.000 0.452 38 T N 0.428 114.981 114.554 -0.001 0.000 2.962 38 T HA -0.070 4.279 4.350 -0.002 0.000 0.270 38 T C 1.556 176.258 174.700 0.003 0.000 1.088 38 T CA 0.816 62.916 62.100 0.001 0.000 1.127 38 T CB -0.074 68.794 68.868 0.000 0.000 0.883 38 T HN 0.031 nan 8.240 nan 0.000 0.493 39 L N 0.252 121.477 121.223 0.003 0.000 2.127 39 L HA 0.302 4.641 4.340 -0.002 0.000 0.203 39 L C 2.202 179.078 176.870 0.010 0.000 1.080 39 L CA 0.994 55.839 54.840 0.007 0.000 0.768 39 L CB -0.548 41.515 42.059 0.006 0.000 0.924 39 L HN 0.228 nan 8.230 nan 0.000 0.444 40 I N -1.072 119.502 120.570 0.006 0.000 2.163 40 I HA -0.360 3.808 4.170 -0.002 0.000 0.243 40 I C 2.504 178.629 176.117 0.013 0.000 1.085 40 I CA 1.205 62.510 61.300 0.008 0.000 1.347 40 I CB -0.428 37.572 38.000 0.000 0.000 1.044 40 I HN 0.351 nan 8.210 nan 0.000 0.408 41 Q N 0.494 120.299 119.800 0.009 0.000 2.133 41 Q HA -0.286 4.053 4.340 -0.002 0.000 0.208 41 Q C 2.415 178.423 176.000 0.013 0.000 0.991 41 Q CA 2.077 57.885 55.803 0.009 0.000 0.867 41 Q CB -0.356 28.385 28.738 0.006 0.000 0.911 41 Q HN 0.648 nan 8.270 nan 0.000 0.417 42 A N 0.192 123.020 122.820 0.014 0.000 2.067 42 A HA -0.025 4.293 4.320 -0.002 0.000 0.219 42 A C 1.133 178.729 177.584 0.020 0.000 1.158 42 A CA 0.743 52.789 52.037 0.014 0.000 0.661 42 A CB 0.336 19.344 19.000 0.013 0.000 0.801 42 A HN 0.156 nan 8.150 nan 0.000 0.452 43 V N 0.268 120.202 119.914 0.033 0.000 2.235 43 V HA 0.205 4.324 4.120 -0.002 0.000 0.266 43 V C -2.184 173.946 176.094 0.061 0.000 1.055 43 V CA -0.921 61.411 62.300 0.054 0.000 0.844 43 V CB 0.927 32.806 31.823 0.093 0.000 1.097 43 V HN 0.181 nan 8.190 nan 0.000 0.453 44 P HA -0.049 nan 4.420 nan 0.000 0.225 44 P C 1.163 178.499 177.300 0.059 0.000 1.148 44 P CA 0.775 63.898 63.100 0.038 0.000 0.779 44 P CB 0.418 32.132 31.700 0.024 0.000 0.780 45 E N -0.664 119.592 120.200 0.093 0.000 2.338 45 E HA -0.062 4.287 4.350 -0.002 0.000 0.197 45 E C 1.764 178.485 176.600 0.201 0.000 1.007 45 E CA 0.471 56.965 56.400 0.156 0.000 0.849 45 E CB -1.005 28.797 29.700 0.170 0.000 0.774 45 E HN 0.260 nan 8.360 nan 0.000 0.506 46 L N 0.602 121.910 121.223 0.142 0.000 2.127 46 L HA -0.205 4.134 4.340 -0.002 0.000 0.211 46 L C 1.947 178.820 176.870 0.005 0.000 1.089 46 L CA 1.158 56.023 54.840 0.042 0.000 0.757 46 L CB -0.320 41.753 42.059 0.023 0.000 0.899 46 L HN 0.098 nan 8.230 nan 0.000 0.434 47 K N -0.999 119.416 120.400 0.025 0.000 2.442 47 K HA -0.162 4.157 4.320 -0.002 0.000 0.199 47 K C 1.841 178.446 176.600 0.010 0.000 1.044 47 K CA 1.228 57.522 56.287 0.012 0.000 0.941 47 K CB -0.152 32.358 32.500 0.017 0.000 0.759 47 K HN 0.173 nan 8.250 nan 0.000 0.472 48 T N 0.063 114.631 114.554 0.023 0.000 3.081 48 T HA 0.166 4.515 4.350 -0.002 0.000 0.250 48 T C 1.307 175.995 174.700 -0.020 0.000 1.100 48 T CA 0.187 62.299 62.100 0.020 0.000 1.038 48 T CB 0.233 69.141 68.868 0.066 0.000 0.962 48 T HN 0.079 nan 8.240 nan 0.000 0.516 49 L N -0.144 121.044 121.223 -0.059 0.000 2.547 49 L HA 0.656 4.995 4.340 -0.002 0.000 0.218 49 L C 0.744 177.567 176.870 -0.079 0.000 1.048 49 L CA -0.210 54.566 54.840 -0.107 0.000 0.859 49 L CB 0.263 42.193 42.059 -0.215 0.000 1.128 49 L HN 0.158 nan 8.230 nan 0.000 0.483 50 A N -0.619 122.165 122.820 -0.061 0.000 2.586 50 A HA 0.458 4.777 4.320 -0.002 0.000 0.291 50 A C -1.494 176.070 177.584 -0.034 0.000 1.062 50 A CA -0.693 51.315 52.037 -0.048 0.000 0.666 50 A CB 0.757 19.722 19.000 -0.059 0.000 1.281 50 A HN 0.016 nan 8.150 nan 0.000 0.421 51 N N 1.613 120.296 118.700 -0.028 0.000 2.402 51 N HA 0.284 5.023 4.740 -0.002 0.000 0.252 51 N C -0.740 174.755 175.510 -0.024 0.000 1.118 51 N CA 0.071 53.108 53.050 -0.022 0.000 0.945 51 N CB 0.651 39.127 38.487 -0.018 0.000 1.147 51 N HN 0.476 nan 8.380 nan 0.000 0.495 52 I N 2.319 122.875 120.570 -0.022 0.000 2.315 52 I HA 0.188 4.357 4.170 -0.002 0.000 0.291 52 I C 0.620 176.725 176.117 -0.020 0.000 1.006 52 I CA -0.258 61.028 61.300 -0.024 0.000 1.265 52 I CB 0.699 38.685 38.000 -0.023 0.000 1.387 52 I HN 0.120 nan 8.210 nan 0.000 0.475 53 K N 4.367 124.753 120.400 -0.023 0.000 2.274 53 K HA 0.559 4.878 4.320 -0.002 0.000 0.262 53 K C 0.171 176.757 176.600 -0.023 0.000 0.961 53 K CA -0.427 55.847 56.287 -0.020 0.000 0.833 53 K CB 2.211 34.699 32.500 -0.020 0.000 1.102 53 K HN 0.804 nan 8.250 nan 0.000 0.436 54 G N 1.899 110.687 108.800 -0.020 0.000 2.389 54 G HA2 0.354 4.313 3.960 -0.002 0.000 0.317 54 G HA3 0.354 4.313 3.960 -0.002 0.000 0.317 54 G C -1.102 173.786 174.900 -0.021 0.000 1.137 54 G CA -0.182 44.906 45.100 -0.021 0.000 0.870 54 G HN 0.598 nan 8.290 nan 0.000 0.496 55 E N 0.119 120.304 120.200 -0.024 0.000 2.311 55 E HA 0.240 4.588 4.350 -0.002 0.000 0.281 55 E C -1.363 175.223 176.600 -0.022 0.000 0.905 55 E CA -0.670 55.716 56.400 -0.022 0.000 0.778 55 E CB 2.013 31.698 29.700 -0.025 0.000 1.240 55 E HN 0.319 nan 8.360 nan 0.000 0.410 56 Q N 3.673 123.463 119.800 -0.017 0.000 2.421 56 Q HA 0.250 4.589 4.340 -0.002 0.000 0.242 56 Q C -0.324 175.668 176.000 -0.014 0.000 1.024 56 Q CA -0.020 55.774 55.803 -0.015 0.000 0.891 56 Q CB 1.297 30.028 28.738 -0.012 0.000 1.222 56 Q HN 0.507 nan 8.270 nan 0.000 0.483 57 V N 2.097 122.002 119.914 -0.015 0.000 2.331 57 V HA 0.269 4.387 4.120 -0.002 0.000 0.242 57 V C 0.659 176.747 176.094 -0.009 0.000 1.034 57 V CA 1.547 63.840 62.300 -0.013 0.000 1.027 57 V CB -0.205 31.610 31.823 -0.015 0.000 0.667 57 V HN 0.763 nan 8.190 nan 0.000 0.457 58 A N -1.596 121.220 122.820 -0.008 0.000 2.504 58 A HA 0.781 5.100 4.320 -0.002 0.000 0.285 58 A C -0.231 177.345 177.584 -0.013 0.000 1.261 58 A CA 0.100 52.131 52.037 -0.010 0.000 0.741 58 A CB 1.825 20.820 19.000 -0.008 0.000 1.327 58 A HN 0.020 nan 8.150 nan 0.000 0.441 59 S N -0.251 115.439 115.700 -0.017 0.000 2.593 59 S HA 0.492 4.961 4.470 -0.002 0.000 0.178 59 S C -1.178 173.407 174.600 -0.025 0.000 1.114 59 S CA -0.209 57.980 58.200 -0.019 0.000 1.199 59 S CB -0.998 62.194 63.200 -0.014 0.000 1.564 59 S HN 1.099 nan 8.310 nan 0.000 0.407 60 I N -1.040 119.509 120.570 -0.036 0.000 2.894 60 I HA 0.849 5.017 4.170 -0.002 0.000 0.302 60 I C 0.378 176.456 176.117 -0.066 0.000 1.188 60 I CA -1.091 60.185 61.300 -0.041 0.000 1.014 60 I CB 0.918 38.899 38.000 -0.032 0.000 1.242 60 I HN 0.174 nan 8.210 nan 0.000 0.430 61 G N 1.652 110.418 108.800 -0.057 0.000 2.380 61 G HA2 0.317 4.276 3.960 -0.002 0.000 0.242 61 G HA3 0.317 4.276 3.960 -0.002 0.000 0.242 61 G C 0.928 175.773 174.900 -0.093 0.000 1.298 61 G CA 0.149 45.206 45.100 -0.071 0.000 0.878 61 G HN 1.059 nan 8.290 nan 0.000 0.542 62 S N 1.290 116.897 115.700 -0.154 0.000 2.465 62 S HA -0.174 4.295 4.470 -0.002 0.000 0.241 62 S C 1.684 176.264 174.600 -0.033 0.000 1.000 62 S CA 1.689 59.795 58.200 -0.157 0.000 0.964 62 S CB -0.208 62.834 63.200 -0.264 0.000 0.763 62 S HN 0.718 nan 8.310 nan 0.000 0.512 63 E N 2.349 122.534 120.200 -0.026 0.000 2.118 63 E HA -0.081 4.268 4.350 -0.002 0.000 0.195 63 E C 1.257 177.851 176.600 -0.009 0.000 0.992 63 E CA 1.284 57.679 56.400 -0.009 0.000 0.804 63 E CB -0.286 29.406 29.700 -0.013 0.000 0.741 63 E HN 0.560 nan 8.360 nan 0.000 0.458 64 N N 0.229 118.918 118.700 -0.019 0.000 2.251 64 N HA 0.089 4.828 4.740 -0.002 0.000 0.217 64 N C -0.260 175.242 175.510 -0.014 0.000 1.124 64 N CA -0.137 52.904 53.050 -0.015 0.000 0.843 64 N CB 0.311 38.787 38.487 -0.018 0.000 1.024 64 N HN 0.168 nan 8.380 nan 0.000 0.501 65 M N 1.935 121.529 119.600 -0.009 0.000 2.219 65 M HA 0.062 4.540 4.480 -0.002 0.000 0.353 65 M C 0.240 176.541 176.300 0.002 0.000 1.304 65 M CA -0.066 55.238 55.300 0.006 0.000 1.115 65 M CB 0.257 32.890 32.600 0.055 0.000 1.664 65 M HN 0.107 nan 8.290 nan 0.000 0.459 66 T N 1.110 115.656 114.554 -0.014 0.000 2.950 66 T HA 0.430 4.779 4.350 -0.002 0.000 0.288 66 T C 0.763 175.430 174.700 -0.055 0.000 1.035 66 T CA -0.441 61.646 62.100 -0.021 0.000 1.028 66 T CB 1.342 70.202 68.868 -0.014 0.000 1.109 66 T HN 0.631 nan 8.240 nan 0.000 0.514 67 S N 0.104 115.783 115.700 -0.035 0.000 2.399 67 S HA -0.145 4.324 4.470 -0.002 0.000 0.231 67 S C 1.377 175.935 174.600 -0.071 0.000 1.022 67 S CA 1.639 59.809 58.200 -0.049 0.000 0.983 67 S CB -0.922 62.303 63.200 0.041 0.000 0.803 67 S HN 0.727 nan 8.310 nan 0.000 0.480 68 D N 1.024 121.405 120.400 -0.033 0.000 2.088 68 D HA -0.117 4.522 4.640 -0.002 0.000 0.191 68 D C 2.103 178.371 176.300 -0.054 0.000 0.992 68 D CA 1.629 55.614 54.000 -0.024 0.000 0.831 68 D CB -0.744 40.050 40.800 -0.009 0.000 0.973 68 D HN 0.327 nan 8.370 nan 0.000 0.447 69 V N 1.766 121.645 119.914 -0.059 0.000 2.380 69 V HA -0.243 3.876 4.120 -0.002 0.000 0.251 69 V C 2.714 178.738 176.094 -0.118 0.000 1.063 69 V CA 1.225 63.488 62.300 -0.061 0.000 1.055 69 V CB -0.615 31.186 31.823 -0.036 0.000 0.657 69 V HN 0.209 nan 8.190 nan 0.000 0.455 70 L N -1.149 119.934 121.223 -0.233 0.000 2.046 70 L HA -0.203 4.135 4.340 -0.002 0.000 0.208 70 L C 2.434 179.039 176.870 -0.441 0.000 1.077 70 L CA 1.478 56.012 54.840 -0.509 0.000 0.747 70 L CB -0.453 40.997 42.059 -1.015 0.000 0.896 70 L HN 0.313 nan 8.230 nan 0.000 0.432 71 L N -0.754 120.341 121.223 -0.213 0.000 1.989 71 L HA -0.252 4.087 4.340 -0.002 0.000 0.211 71 L C 2.619 179.496 176.870 0.013 0.000 1.071 71 L CA 1.910 56.758 54.840 0.013 0.000 0.749 71 L CB -0.685 41.408 42.059 0.057 0.000 0.890 71 L HN 0.245 nan 8.230 nan 0.000 0.431 72 T N -0.251 114.293 114.554 -0.018 0.000 2.788 72 T HA -0.209 4.139 4.350 -0.002 0.000 0.268 72 T C 1.769 176.464 174.700 -0.009 0.000 1.044 72 T CA 1.335 63.431 62.100 -0.007 0.000 1.139 72 T CB -0.267 68.595 68.868 -0.011 0.000 0.867 72 T HN 0.113 nan 8.240 nan 0.000 0.454 73 L N 1.105 122.310 121.223 -0.029 0.000 2.056 73 L HA -0.006 4.333 4.340 -0.002 0.000 0.207 73 L C 2.665 179.541 176.870 0.011 0.000 1.078 73 L CA 1.782 56.610 54.840 -0.020 0.000 0.749 73 L CB -0.789 41.255 42.059 -0.025 0.000 0.901 73 L HN 0.235 nan 8.230 nan 0.000 0.433 74 S N -0.995 114.732 115.700 0.044 0.000 2.368 74 S HA -0.200 4.268 4.470 -0.002 0.000 0.224 74 S C 2.089 176.740 174.600 0.085 0.000 1.029 74 S CA 1.338 59.612 58.200 0.124 0.000 0.988 74 S CB -0.204 63.175 63.200 0.300 0.000 0.838 74 S HN 0.494 nan 8.310 nan 0.000 0.462 75 K N 0.351 120.791 120.400 0.066 0.000 2.057 75 K HA -0.053 4.266 4.320 -0.002 0.000 0.207 75 K C 2.496 179.111 176.600 0.025 0.000 1.049 75 K CA 1.457 57.771 56.287 0.044 0.000 0.931 75 K CB -0.207 32.314 32.500 0.036 0.000 0.714 75 K HN 0.155 nan 8.250 nan 0.000 0.440 76 R N 1.020 121.529 120.500 0.015 0.000 2.092 76 R HA -0.068 4.271 4.340 -0.002 0.000 0.231 76 R C 1.900 178.198 176.300 -0.003 0.000 1.119 76 R CA 1.114 57.214 56.100 0.001 0.000 0.970 76 R CB -0.587 29.707 30.300 -0.009 0.000 0.864 76 R HN -0.021 nan 8.270 nan 0.000 0.440 77 V N 1.389 121.303 119.914 0.001 0.000 2.343 77 V HA -0.239 3.879 4.120 -0.002 0.000 0.247 77 V C 1.633 177.730 176.094 0.004 0.000 1.051 77 V CA 2.096 64.393 62.300 -0.005 0.000 1.036 77 V CB -0.582 31.241 31.823 -0.001 0.000 0.654 77 V HN 0.382 nan 8.190 nan 0.000 0.451 78 N N -0.202 118.508 118.700 0.017 0.000 2.270 78 N HA -0.137 4.602 4.740 -0.002 0.000 0.181 78 N C 1.861 177.375 175.510 0.008 0.000 1.016 78 N CA 1.119 54.178 53.050 0.015 0.000 0.870 78 N CB -0.219 38.281 38.487 0.023 0.000 0.979 78 N HN 0.591 nan 8.380 nan 0.000 0.431 79 E N 0.625 120.829 120.200 0.007 0.000 2.085 79 E HA -0.091 4.258 4.350 -0.002 0.000 0.194 79 E C 1.812 178.410 176.600 -0.003 0.000 0.994 79 E CA 0.814 57.215 56.400 0.002 0.000 0.801 79 E CB 0.030 29.732 29.700 0.002 0.000 0.743 79 E HN 0.260 nan 8.360 nan 0.000 0.453 80 L N 0.134 121.353 121.223 -0.007 0.000 2.072 80 L HA -0.112 4.227 4.340 -0.002 0.000 0.205 80 L C 2.290 179.153 176.870 -0.011 0.000 1.079 80 L CA 0.600 55.433 54.840 -0.012 0.000 0.752 80 L CB -0.168 41.880 42.059 -0.019 0.000 0.906 80 L HN 0.201 nan 8.230 nan 0.000 0.436 81 L N -0.377 120.842 121.223 -0.008 0.000 2.551 81 L HA -0.037 4.302 4.340 -0.002 0.000 0.228 81 L C 2.530 179.397 176.870 -0.005 0.000 1.153 81 L CA 0.335 55.171 54.840 -0.007 0.000 0.851 81 L CB -0.520 41.537 42.059 -0.003 0.000 0.959 81 L HN 0.203 nan 8.230 nan 0.000 0.451 82 A N -0.311 122.507 122.820 -0.004 0.000 2.119 82 A HA 0.007 4.326 4.320 -0.002 0.000 0.216 82 A C 1.217 178.798 177.584 -0.005 0.000 1.152 82 A CA 0.218 52.253 52.037 -0.003 0.000 0.708 82 A CB -0.109 18.890 19.000 -0.002 0.000 0.805 82 A HN 0.223 nan 8.150 nan 0.000 0.460 83 R N 0.673 121.169 120.500 -0.006 0.000 2.438 83 R HA 0.175 4.514 4.340 -0.002 0.000 0.287 83 R C 1.260 177.555 176.300 -0.008 0.000 1.077 83 R CA 0.577 56.672 56.100 -0.007 0.000 1.034 83 R CB 0.760 31.055 30.300 -0.008 0.000 0.993 83 R HN 0.508 nan 8.270 nan 0.000 0.459 84 S N 0.638 116.334 115.700 -0.008 0.000 2.453 84 S HA -0.120 4.348 4.470 -0.002 0.000 0.231 84 S C 0.967 175.561 174.600 -0.009 0.000 1.005 84 S CA 0.962 59.157 58.200 -0.008 0.000 0.949 84 S CB 0.011 63.206 63.200 -0.007 0.000 0.774 84 S HN 0.760 nan 8.310 nan 0.000 0.510 85 D N 1.107 121.501 120.400 -0.010 0.000 2.460 85 D HA 0.138 4.777 4.640 -0.002 0.000 0.229 85 D C -0.382 175.910 176.300 -0.013 0.000 1.170 85 D CA -0.217 53.777 54.000 -0.011 0.000 0.827 85 D CB 0.319 41.113 40.800 -0.010 0.000 0.973 85 D HN 0.274 nan 8.370 nan 0.000 0.496 86 V N 1.113 121.018 119.914 -0.014 0.000 2.482 86 V HA 0.125 4.243 4.120 -0.002 0.000 0.295 86 V C 0.229 176.313 176.094 -0.016 0.000 1.026 86 V CA -0.692 61.597 62.300 -0.017 0.000 0.856 86 V CB 1.994 33.806 31.823 -0.017 0.000 1.001 86 V HN -0.002 nan 8.190 nan 0.000 0.424 87 D N 3.177 123.566 120.400 -0.019 0.000 2.324 87 D HA 0.236 4.875 4.640 -0.002 0.000 0.212 87 D C 0.795 177.085 176.300 -0.018 0.000 0.984 87 D CA 1.042 55.032 54.000 -0.017 0.000 0.885 87 D CB 1.697 42.486 40.800 -0.018 0.000 0.996 87 D HN 0.698 nan 8.370 nan 0.000 0.505 88 G N 0.028 108.813 108.800 -0.025 0.000 2.660 88 G HA2 0.479 4.437 3.960 -0.002 0.000 0.290 88 G HA3 0.479 4.437 3.960 -0.002 0.000 0.290 88 G C -1.642 173.233 174.900 -0.041 0.000 1.432 88 G CA -0.344 44.739 45.100 -0.029 0.000 0.807 88 G HN -0.063 nan 8.290 nan 0.000 0.485 89 V N -0.143 119.739 119.914 -0.053 0.000 2.680 89 V HA 0.676 4.794 4.120 -0.002 0.000 0.309 89 V C -0.491 175.539 176.094 -0.107 0.000 1.052 89 V CA -0.698 61.554 62.300 -0.080 0.000 0.908 89 V CB 1.924 33.692 31.823 -0.091 0.000 1.001 89 V HN 0.612 nan 8.190 nan 0.000 0.431 90 V N 5.728 125.571 119.914 -0.120 0.000 2.448 90 V HA 0.536 4.654 4.120 -0.002 0.000 0.295 90 V C -0.428 175.548 176.094 -0.197 0.000 1.025 90 V CA -0.386 61.830 62.300 -0.140 0.000 0.859 90 V CB 1.835 33.605 31.823 -0.089 0.000 0.988 90 V HN 0.676 nan 8.190 nan 0.000 0.431 91 I N 3.531 123.910 120.570 -0.318 0.000 2.382 91 I HA 0.265 4.434 4.170 -0.002 0.000 0.285 91 I C 0.419 176.425 176.117 -0.185 0.000 1.007 91 I CA -0.209 60.860 61.300 -0.385 0.000 1.142 91 I CB 1.745 39.207 38.000 -0.897 0.000 1.289 91 I HN 0.461 nan 8.210 nan 0.000 0.453 92 T N 4.899 119.416 114.554 -0.062 0.000 2.799 92 T HA 0.174 4.523 4.350 -0.002 0.000 0.296 92 T C -0.560 174.217 174.700 0.128 0.000 0.947 92 T CA 0.564 62.682 62.100 0.030 0.000 1.141 92 T CB -0.135 68.737 68.868 0.007 0.000 0.891 92 T HN 0.479 nan 8.240 nan 0.000 0.533 93 H N 1.050 120.158 119.070 0.062 0.000 2.990 93 H HA 0.594 5.149 4.556 -0.003 0.000 0.343 93 H C 0.119 175.502 175.328 0.091 0.000 1.270 93 H CA -0.402 55.714 56.048 0.115 0.000 1.118 93 H CB 1.356 31.281 29.762 0.270 0.000 1.861 93 H HN 0.750 nan 8.280 nan 0.000 0.544 94 G N -0.271 108.324 108.800 -0.342 0.000 2.420 94 G HA2 0.285 4.243 3.960 -0.002 0.000 0.284 94 G HA3 0.285 4.243 3.960 -0.002 0.000 0.284 94 G C 0.940 175.924 174.900 0.140 0.000 1.177 94 G CA 0.063 45.105 45.100 -0.098 0.000 0.841 94 G HN 0.784 nan 8.290 nan 0.000 0.527 95 T N -1.212 113.456 114.554 0.189 0.000 2.915 95 T HA -0.107 4.242 4.350 -0.002 0.000 0.269 95 T C 1.271 176.148 174.700 0.296 0.000 1.071 95 T CA 1.480 63.789 62.100 0.348 0.000 1.132 95 T CB -0.076 69.026 68.868 0.389 0.000 0.878 95 T HN 0.313 nan 8.240 nan 0.000 0.479 96 D N 1.006 121.497 120.400 0.153 0.000 2.392 96 D HA 0.046 4.684 4.640 -0.002 0.000 0.228 96 D C 1.091 177.459 176.300 0.113 0.000 1.003 96 D CA 0.848 54.905 54.000 0.095 0.000 0.917 96 D CB -0.054 40.771 40.800 0.041 0.000 0.890 96 D HN 0.451 nan 8.370 nan 0.000 0.532 97 T N -0.796 113.870 114.554 0.186 0.000 3.502 97 T HA 0.153 4.502 4.350 -0.002 0.000 0.310 97 T C 1.436 176.264 174.700 0.214 0.000 0.902 97 T CA -0.351 61.862 62.100 0.189 0.000 0.964 97 T CB 0.333 69.304 68.868 0.172 0.000 1.200 97 T HN 0.026 nan 8.240 nan 0.000 0.599 98 L N 1.018 122.393 121.223 0.254 0.000 2.450 98 L HA -0.063 4.276 4.340 -0.002 0.000 0.224 98 L C 1.595 178.477 176.870 0.020 0.000 1.149 98 L CA 1.102 55.981 54.840 0.065 0.000 0.816 98 L CB -0.123 41.995 42.059 0.099 0.000 0.932 98 L HN 0.222 nan 8.230 nan 0.000 0.449 99 D N -0.097 120.379 120.400 0.126 0.000 2.178 99 D HA -0.172 4.467 4.640 -0.002 0.000 0.202 99 D C 1.936 178.241 176.300 0.008 0.000 0.974 99 D CA 1.150 55.196 54.000 0.076 0.000 0.841 99 D CB 0.192 41.040 40.800 0.080 0.000 0.953 99 D HN 0.399 nan 8.370 nan 0.000 0.478 100 E N -0.256 119.943 120.200 -0.002 0.000 2.132 100 E HA 0.087 4.435 4.350 -0.002 0.000 0.193 100 E C 2.154 178.740 176.600 -0.023 0.000 0.951 100 E CA 0.320 56.735 56.400 0.026 0.000 0.843 100 E CB 0.236 29.968 29.700 0.054 0.000 0.807 100 E HN -0.042 nan 8.360 nan 0.000 0.467 101 S N 1.403 116.982 115.700 -0.202 0.000 2.355 101 S HA -0.071 4.398 4.470 -0.002 0.000 0.222 101 S C -0.967 173.344 174.600 -0.482 0.000 1.031 101 S CA 1.280 59.272 58.200 -0.346 0.000 0.993 101 S CB -1.047 61.812 63.200 -0.568 0.000 0.859 101 S HN 0.149 nan 8.310 nan 0.000 0.453 102 P HA -0.053 nan 4.420 nan 0.000 0.219 102 P C 1.059 178.294 177.300 -0.107 0.000 1.150 102 P CA 0.754 63.432 63.100 -0.703 0.000 0.814 102 P CB -0.037 31.224 31.700 -0.732 0.000 0.787 103 Y N -0.497 119.696 120.300 -0.178 0.000 2.145 103 Y HA -0.187 4.363 4.550 -0.001 0.000 0.286 103 Y C 2.193 178.070 175.900 -0.039 0.000 1.145 103 Y CA 1.016 59.058 58.100 -0.097 0.000 1.148 103 Y CB -1.300 37.101 38.460 -0.098 0.000 0.981 103 Y HN -0.160 nan 8.280 nan 0.000 0.507 104 F N 0.044 119.896 119.950 -0.163 0.000 2.063 104 F HA -0.370 4.156 4.527 -0.003 0.000 0.298 104 F C 2.118 177.820 175.800 -0.164 0.000 1.105 104 F CA 2.105 59.986 58.000 -0.199 0.000 1.215 104 F CB -0.418 38.518 39.000 -0.106 0.000 0.972 104 F HN 0.015 nan 8.300 nan 0.000 0.483 105 L N -0.328 121.055 121.223 0.267 0.000 2.156 105 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 105 L C 2.076 178.989 176.870 0.072 0.000 1.095 105 L CA 1.497 56.475 54.840 0.230 0.000 0.770 105 L CB -1.178 41.078 42.059 0.328 0.000 0.914 105 L HN 0.264 nan 8.230 nan 0.000 0.439 106 N N 0.801 119.507 118.700 0.009 0.000 2.094 106 N HA -0.203 4.536 4.740 -0.002 0.000 0.191 106 N C 1.859 177.325 175.510 -0.074 0.000 1.023 106 N CA 1.399 54.435 53.050 -0.023 0.000 0.857 106 N CB -0.086 38.381 38.487 -0.033 0.000 1.013 106 N HN 0.220 nan 8.380 nan 0.000 0.426 107 L N -1.702 119.364 121.223 -0.262 0.000 2.240 107 L HA -0.023 4.316 4.340 -0.002 0.000 0.211 107 L C 1.965 178.758 176.870 -0.129 0.000 1.106 107 L CA 1.255 55.935 54.840 -0.267 0.000 0.793 107 L CB -0.339 41.328 42.059 -0.654 0.000 0.927 107 L HN 0.310 nan 8.230 nan 0.000 0.446 108 T N -1.569 112.904 114.554 -0.136 0.000 2.985 108 T HA 0.142 4.490 4.350 -0.002 0.000 0.254 108 T C 0.617 175.323 174.700 0.011 0.000 1.021 108 T CA -0.078 61.977 62.100 -0.075 0.000 0.957 108 T CB 0.250 69.040 68.868 -0.130 0.000 1.047 108 T HN -0.118 nan 8.240 nan 0.000 0.511 109 V N 3.706 123.641 119.914 0.035 0.000 2.521 109 V HA 0.282 4.400 4.120 -0.002 0.000 0.286 109 V C 0.649 176.762 176.094 0.032 0.000 1.034 109 V CA -0.072 62.256 62.300 0.047 0.000 1.045 109 V CB 1.090 32.951 31.823 0.062 0.000 0.974 109 V HN 0.197 nan 8.190 nan 0.000 0.480 110 K N 3.229 123.642 120.400 0.022 0.000 2.994 110 K HA 0.306 4.624 4.320 -0.002 0.000 0.231 110 K C 0.064 176.669 176.600 0.008 0.000 1.174 110 K CA 0.140 56.432 56.287 0.009 0.000 1.221 110 K CB 0.757 33.258 32.500 0.001 0.000 1.166 110 K HN 0.598 nan 8.250 nan 0.000 0.453 111 S N -0.202 115.509 115.700 0.018 0.000 2.536 111 S HA 0.215 4.684 4.470 -0.002 0.000 0.271 111 S C -0.106 174.509 174.600 0.025 0.000 1.134 111 S CA -0.555 57.654 58.200 0.014 0.000 0.897 111 S CB 1.569 64.775 63.200 0.011 0.000 1.094 111 S HN 0.108 nan 8.310 nan 0.000 0.473 112 D N 2.217 122.627 120.400 0.017 0.000 2.312 112 D HA 0.117 4.755 4.640 -0.002 0.000 0.211 112 D C 0.274 176.586 176.300 0.019 0.000 0.964 112 D CA 0.872 54.887 54.000 0.024 0.000 0.877 112 D CB 0.181 40.986 40.800 0.009 0.000 0.924 112 D HN 0.479 nan 8.370 nan 0.000 0.515 113 K N 1.096 121.503 120.400 0.011 0.000 2.414 113 K HA 0.121 4.439 4.320 -0.002 0.000 0.272 113 K C -2.443 174.162 176.600 0.007 0.000 0.993 113 K CA -1.209 55.081 56.287 0.004 0.000 0.964 113 K CB 0.262 32.761 32.500 -0.001 0.000 0.925 113 K HN -0.031 nan 8.250 nan 0.000 0.487 114 P HA 0.044 nan 4.420 nan 0.000 0.276 114 P C -0.997 176.302 177.300 -0.002 0.000 1.243 114 P CA -0.250 62.853 63.100 0.006 0.000 0.768 114 P CB 0.671 32.378 31.700 0.012 0.000 0.856 115 V N 5.134 125.053 119.914 0.008 0.000 2.398 115 V HA 0.307 4.426 4.120 -0.002 0.000 0.286 115 V C 0.134 176.234 176.094 0.009 0.000 1.026 115 V CA -0.539 61.754 62.300 -0.011 0.000 0.868 115 V CB 1.864 33.698 31.823 0.017 0.000 0.982 115 V HN 0.220 nan 8.190 nan 0.000 0.443 116 V N 5.569 125.450 119.914 -0.055 0.000 2.380 116 V HA 0.435 4.554 4.120 -0.002 0.000 0.286 116 V C -0.398 175.645 176.094 -0.084 0.000 1.015 116 V CA -0.519 61.773 62.300 -0.013 0.000 0.834 116 V CB 1.110 32.926 31.823 -0.013 0.000 1.009 116 V HN 0.638 nan 8.190 nan 0.000 0.428 117 F N 3.521 123.439 119.950 -0.053 0.000 2.471 117 F HA 0.552 5.078 4.527 -0.002 0.000 0.353 117 F C 0.391 176.149 175.800 -0.070 0.000 1.113 117 F CA 0.322 58.279 58.000 -0.073 0.000 1.262 117 F CB 1.434 40.358 39.000 -0.128 0.000 1.146 117 F HN 0.304 nan 8.300 nan 0.000 0.578 118 V N 2.096 122.076 119.914 0.109 0.000 3.049 118 V HA 0.936 5.055 4.120 -0.002 0.000 0.309 118 V C -1.107 175.034 176.094 0.078 0.000 1.148 118 V CA -0.287 62.044 62.300 0.051 0.000 0.990 118 V CB 1.882 33.715 31.823 0.018 0.000 1.039 118 V HN 1.041 nan 8.190 nan 0.000 0.430 119 A N 3.475 126.321 122.820 0.043 0.000 2.524 119 A HA 1.083 5.402 4.320 -0.002 0.000 0.303 119 A C -0.991 176.634 177.584 0.068 0.000 1.195 119 A CA -0.140 51.940 52.037 0.072 0.000 0.651 119 A CB 1.306 20.368 19.000 0.102 0.000 1.323 119 A HN 2.321 nan 8.150 nan 0.000 0.479 120 A N -1.019 121.853 122.820 0.087 0.000 2.587 120 A HA 0.676 4.995 4.320 -0.002 0.000 0.293 120 A C -0.162 177.484 177.584 0.103 0.000 1.087 120 A CA -0.398 51.690 52.037 0.085 0.000 0.692 120 A CB 1.095 20.130 19.000 0.058 0.000 1.291 120 A HN 0.727 nan 8.150 nan 0.000 0.407 121 M N -0.074 119.584 119.600 0.097 0.000 2.514 121 M HA 0.180 4.658 4.480 -0.002 0.000 0.258 121 M C 0.538 176.870 176.300 0.054 0.000 1.159 121 M CA 0.930 56.283 55.300 0.088 0.000 1.116 121 M CB -0.322 32.335 32.600 0.095 0.000 1.333 121 M HN 0.714 nan 8.290 nan 0.000 0.487 122 R N 1.139 121.666 120.500 0.045 0.000 2.604 122 R HA 0.430 4.769 4.340 -0.002 0.000 0.287 122 R C -2.352 173.964 176.300 0.027 0.000 0.970 122 R CA -1.659 54.459 56.100 0.030 0.000 0.946 122 R CB 0.755 31.070 30.300 0.024 0.000 1.127 122 R HN -0.037 nan 8.270 nan 0.000 0.473 123 P HA 0.030 nan 4.420 nan 0.000 0.274 123 P C -0.055 177.254 177.300 0.014 0.000 1.246 123 P CA -0.069 63.040 63.100 0.016 0.000 0.795 123 P CB 0.863 32.569 31.700 0.010 0.000 1.006 124 A N 1.994 124.821 122.820 0.012 0.000 1.978 124 A HA -0.184 4.135 4.320 -0.002 0.000 0.220 124 A C 1.929 179.517 177.584 0.007 0.000 1.170 124 A CA 2.598 54.642 52.037 0.010 0.000 0.636 124 A CB -2.055 16.951 19.000 0.009 0.000 0.810 124 A HN 0.687 nan 8.150 nan 0.000 0.448 125 T N -1.887 112.670 114.554 0.006 0.000 2.995 125 T HA 0.390 4.738 4.350 -0.002 0.000 0.269 125 T C 1.002 175.705 174.700 0.004 0.000 1.091 125 T CA 0.549 62.652 62.100 0.004 0.000 1.128 125 T CB -0.623 68.247 68.868 0.003 0.000 0.891 125 T HN 0.685 nan 8.240 nan 0.000 0.492 126 A N 1.907 124.731 122.820 0.006 0.000 2.406 126 A HA 0.575 4.894 4.320 -0.002 0.000 0.243 126 A C 0.433 178.019 177.584 0.005 0.000 1.082 126 A CA -0.774 51.266 52.037 0.006 0.000 0.786 126 A CB -0.182 18.823 19.000 0.008 0.000 1.029 126 A HN 0.742 nan 8.150 nan 0.000 0.495 127 I N -0.171 120.401 120.570 0.003 0.000 2.529 127 I HA 0.326 4.495 4.170 -0.002 0.000 0.284 127 I C 0.274 176.392 176.117 0.003 0.000 1.082 127 I CA 0.499 61.800 61.300 0.002 0.000 1.406 127 I CB 0.575 38.576 38.000 0.000 0.000 1.405 127 I HN 0.801 nan 8.210 nan 0.000 0.548 128 S N 3.861 119.561 115.700 0.001 0.000 3.641 128 S HA -0.196 4.273 4.470 -0.002 0.000 0.346 128 S C 0.475 175.079 174.600 0.006 0.000 1.074 128 S CA 0.551 58.752 58.200 0.001 0.000 1.026 128 S CB -1.977 61.224 63.200 0.001 0.000 0.908 128 S HN 1.201 nan 8.310 nan 0.000 0.479 129 A N 1.353 124.177 122.820 0.008 0.000 2.555 129 A HA 0.306 4.625 4.320 -0.002 0.000 0.233 129 A C 1.285 178.879 177.584 0.016 0.000 1.060 129 A CA 0.549 52.594 52.037 0.014 0.000 0.759 129 A CB 0.238 19.246 19.000 0.012 0.000 0.995 129 A HN 0.595 nan 8.150 nan 0.000 0.506 130 D N 1.938 122.353 120.400 0.025 0.000 2.388 130 D HA 0.010 4.648 4.640 -0.002 0.000 0.208 130 D C 1.587 177.908 176.300 0.034 0.000 1.035 130 D CA 0.895 54.912 54.000 0.029 0.000 0.875 130 D CB -0.848 39.977 40.800 0.041 0.000 0.984 130 D HN 0.603 nan 8.370 nan 0.000 0.508 131 G N 2.404 111.226 108.800 0.035 0.000 2.513 131 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.219 131 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.219 131 G C -0.644 174.280 174.900 0.039 0.000 1.160 131 G CA 0.987 46.109 45.100 0.037 0.000 0.767 131 G HN 0.318 nan 8.290 nan 0.000 0.571 132 P HA -0.202 nan 4.420 nan 0.000 0.211 132 P C 2.013 179.347 177.300 0.056 0.000 1.181 132 P CA 1.603 64.724 63.100 0.035 0.000 0.929 132 P CB -0.175 31.531 31.700 0.010 0.000 0.789 133 M N -0.814 118.805 119.600 0.032 0.000 2.159 133 M HA -0.140 4.339 4.480 -0.002 0.000 0.263 133 M C 1.449 177.808 176.300 0.097 0.000 1.063 133 M CA 1.762 57.089 55.300 0.045 0.000 1.110 133 M CB -1.434 31.167 32.600 0.002 0.000 1.374 133 M HN -0.178 nan 8.290 nan 0.000 0.411 134 N N 0.236 118.976 118.700 0.066 0.000 2.043 134 N HA -0.173 4.566 4.740 -0.002 0.000 0.193 134 N C 1.632 177.181 175.510 0.064 0.000 1.037 134 N CA 1.666 54.751 53.050 0.057 0.000 0.851 134 N CB -0.898 37.615 38.487 0.044 0.000 1.027 134 N HN 0.372 nan 8.380 nan 0.000 0.422 135 L N 0.018 121.282 121.223 0.068 0.000 2.083 135 L HA -0.133 4.206 4.340 -0.002 0.000 0.209 135 L C 2.110 179.021 176.870 0.068 0.000 1.083 135 L CA 1.454 56.326 54.840 0.053 0.000 0.752 135 L CB -0.871 41.216 42.059 0.048 0.000 0.899 135 L HN 0.195 nan 8.230 nan 0.000 0.433 136 Y N 0.074 120.366 120.300 -0.012 0.000 2.070 136 Y HA -0.181 4.367 4.550 -0.002 0.000 0.280 136 Y C 2.338 178.226 175.900 -0.020 0.000 1.148 136 Y CA 2.123 60.213 58.100 -0.015 0.000 1.125 136 Y CB -0.887 37.565 38.460 -0.014 0.000 0.975 136 Y HN 0.214 nan 8.280 nan 0.000 0.492 137 G N -0.221 108.675 108.800 0.161 0.000 2.491 137 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.218 137 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.218 137 G C 1.827 176.707 174.900 -0.033 0.000 1.180 137 G CA 1.432 46.566 45.100 0.055 0.000 0.774 137 G HN 0.655 nan 8.290 nan 0.000 0.562 138 A N 0.080 122.890 122.820 -0.016 0.000 1.859 138 A HA -0.042 4.277 4.320 -0.002 0.000 0.217 138 A C 2.613 180.159 177.584 -0.063 0.000 1.198 138 A CA 2.284 54.304 52.037 -0.029 0.000 0.629 138 A CB -0.970 18.019 19.000 -0.018 0.000 0.830 138 A HN 0.362 nan 8.150 nan 0.000 0.446 139 V N 0.370 120.228 119.914 -0.094 0.000 2.594 139 V HA -0.229 3.889 4.120 -0.002 0.000 0.253 139 V C 2.568 178.562 176.094 -0.168 0.000 1.069 139 V CA 2.164 64.390 62.300 -0.124 0.000 1.082 139 V CB -0.620 31.124 31.823 -0.132 0.000 0.680 139 V HN 0.511 nan 8.190 nan 0.000 0.469 140 K N -0.043 120.217 120.400 -0.234 0.000 2.057 140 K HA -0.114 4.204 4.320 -0.002 0.000 0.206 140 K C 2.081 178.606 176.600 -0.125 0.000 1.050 140 K CA 1.270 57.412 56.287 -0.242 0.000 0.935 140 K CB -0.221 32.105 32.500 -0.290 0.000 0.715 140 K HN 0.390 nan 8.250 nan 0.000 0.439 141 V N 1.241 121.106 119.914 -0.082 0.000 2.244 141 V HA -0.226 3.893 4.120 -0.002 0.000 0.244 141 V C 2.491 178.591 176.094 0.011 0.000 1.042 141 V CA 1.920 64.212 62.300 -0.015 0.000 1.006 141 V CB -0.793 31.039 31.823 0.015 0.000 0.641 141 V HN 0.371 nan 8.190 nan 0.000 0.446 142 A N 0.060 122.871 122.820 -0.016 0.000 1.958 142 A HA -0.220 4.099 4.320 -0.002 0.000 0.221 142 A C 2.243 179.815 177.584 -0.021 0.000 1.178 142 A CA 2.403 54.429 52.037 -0.018 0.000 0.642 142 A CB -0.737 18.238 19.000 -0.040 0.000 0.816 142 A HN 0.651 nan 8.150 nan 0.000 0.453 143 A N -1.255 121.540 122.820 -0.041 0.000 2.208 143 A HA 0.123 4.441 4.320 -0.002 0.000 0.209 143 A C 0.793 178.362 177.584 -0.025 0.000 1.161 143 A CA 0.521 52.533 52.037 -0.042 0.000 0.782 143 A CB -0.175 18.784 19.000 -0.069 0.000 0.816 143 A HN 0.404 nan 8.150 nan 0.000 0.477 144 D N 0.271 120.668 120.400 -0.004 0.000 2.295 144 D HA 0.147 4.786 4.640 -0.002 0.000 0.248 144 D C 0.839 177.160 176.300 0.035 0.000 1.154 144 D CA -0.163 53.848 54.000 0.019 0.000 0.857 144 D CB 0.776 41.604 40.800 0.048 0.000 1.117 144 D HN 0.023 nan 8.370 nan 0.000 0.468 145 K N 3.003 123.414 120.400 0.019 0.000 2.107 145 K HA -0.238 4.080 4.320 -0.002 0.000 0.211 145 K C 1.252 177.863 176.600 0.019 0.000 1.049 145 K CA 1.295 57.590 56.287 0.013 0.000 0.927 145 K CB -0.070 32.434 32.500 0.007 0.000 0.714 145 K HN 0.475 nan 8.250 nan 0.000 0.452 146 N N 0.190 118.919 118.700 0.048 0.000 2.364 146 N HA -0.070 4.669 4.740 -0.002 0.000 0.183 146 N C 1.116 176.605 175.510 -0.035 0.000 1.022 146 N CA 0.770 53.846 53.050 0.043 0.000 0.883 146 N CB 0.084 38.649 38.487 0.129 0.000 0.965 146 N HN 0.023 nan 8.380 nan 0.000 0.438 147 S N 0.052 115.792 115.700 0.066 0.000 2.603 147 S HA 0.076 4.545 4.470 -0.002 0.000 0.229 147 S C 0.359 174.928 174.600 -0.051 0.000 0.972 147 S CA 0.342 58.555 58.200 0.022 0.000 0.935 147 S CB 0.008 63.315 63.200 0.177 0.000 0.769 147 S HN 0.258 nan 8.310 nan 0.000 0.536 148 R N 0.503 120.974 120.500 -0.049 0.000 2.410 148 R HA 0.428 4.767 4.340 -0.002 0.000 0.288 148 R C 1.172 177.450 176.300 -0.038 0.000 1.051 148 R CA 0.321 56.403 56.100 -0.030 0.000 1.021 148 R CB 0.475 30.766 30.300 -0.015 0.000 1.032 148 R HN 0.218 nan 8.270 nan 0.000 0.481 149 G N 2.032 110.835 108.800 0.006 0.000 2.160 149 G HA2 -0.337 3.621 3.960 -0.002 0.000 0.251 149 G HA3 -0.337 3.621 3.960 -0.002 0.000 0.251 149 G C 0.614 175.573 174.900 0.098 0.000 1.008 149 G CA 0.221 45.363 45.100 0.071 0.000 0.724 149 G HN 0.655 nan 8.290 nan 0.000 0.514 150 R N -0.017 120.451 120.500 -0.052 0.000 2.393 150 R HA 0.450 4.789 4.340 -0.002 0.000 0.244 150 R C 1.503 177.546 176.300 -0.429 0.000 0.920 150 R CA 0.547 56.533 56.100 -0.191 0.000 1.076 150 R CB 0.291 30.445 30.300 -0.243 0.000 1.119 150 R HN 1.447 nan 8.270 nan 0.000 0.524 151 G N 0.648 109.163 108.800 -0.475 0.000 2.829 151 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.628 151 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.628 151 G C -0.284 174.526 174.900 -0.151 0.000 1.412 151 G CA -0.808 43.999 45.100 -0.489 0.000 0.864 151 G HN 0.020 nan 8.290 nan 0.000 0.544 152 V N 0.674 120.558 119.914 -0.050 0.000 2.694 152 V HA 0.344 4.462 4.120 -0.002 0.000 0.306 152 V C 1.097 177.216 176.094 0.042 0.000 1.054 152 V CA 0.682 63.010 62.300 0.046 0.000 1.161 152 V CB 0.598 32.494 31.823 0.122 0.000 0.916 152 V HN 0.655 nan 8.190 nan 0.000 0.490 153 L N 5.411 126.688 121.223 0.090 0.000 2.334 153 L HA 0.720 5.059 4.340 -0.002 0.000 0.273 153 L C -0.551 176.390 176.870 0.119 0.000 1.013 153 L CA -0.694 54.201 54.840 0.092 0.000 0.816 153 L CB 1.974 44.092 42.059 0.099 0.000 1.278 153 L HN 0.308 nan 8.230 nan 0.000 0.431 154 V N 2.530 122.492 119.914 0.080 0.000 2.540 154 V HA 0.525 4.643 4.120 -0.002 0.000 0.302 154 V C -0.492 175.606 176.094 0.008 0.000 1.035 154 V CA -0.654 61.663 62.300 0.029 0.000 0.873 154 V CB 2.287 34.061 31.823 -0.082 0.000 0.992 154 V HN 0.434 nan 8.190 nan 0.000 0.428 155 V N 6.488 126.391 119.914 -0.019 0.000 2.409 155 V HA 0.659 4.778 4.120 -0.002 0.000 0.290 155 V C -0.716 175.354 176.094 -0.040 0.000 1.017 155 V CA -0.229 62.061 62.300 -0.016 0.000 0.841 155 V CB 1.474 33.299 31.823 0.003 0.000 1.003 155 V HN 0.687 nan 8.190 nan 0.000 0.426 156 L N 3.293 124.498 121.223 -0.030 0.000 2.540 156 L HA 0.587 4.926 4.340 -0.002 0.000 0.256 156 L C 0.275 177.156 176.870 0.019 0.000 1.001 156 L CA -0.597 54.248 54.840 0.008 0.000 0.843 156 L CB 1.750 43.830 42.059 0.035 0.000 1.436 156 L HN 0.592 nan 8.230 nan 0.000 0.410 157 N N 1.555 120.274 118.700 0.031 0.000 2.721 157 N HA -0.229 4.510 4.740 -0.002 0.000 0.249 157 N C -0.265 175.223 175.510 -0.038 0.000 1.072 157 N CA 1.209 54.269 53.050 0.017 0.000 0.710 157 N CB -0.857 37.662 38.487 0.053 0.000 0.993 157 N HN 0.788 nan 8.380 nan 0.000 0.547 158 D N -2.736 117.642 120.400 -0.036 0.000 3.076 158 D HA -0.217 4.421 4.640 -0.002 0.000 0.218 158 D C -0.625 175.597 176.300 -0.131 0.000 1.156 158 D CA 1.141 55.107 54.000 -0.057 0.000 0.921 158 D CB -0.560 40.212 40.800 -0.047 0.000 1.113 158 D HN 0.559 nan 8.370 nan 0.000 0.418 159 R N 0.143 120.538 120.500 -0.175 0.000 2.670 159 R HA 0.641 4.980 4.340 -0.002 0.000 0.289 159 R C 0.318 176.545 176.300 -0.122 0.000 0.965 159 R CA -0.724 55.182 56.100 -0.323 0.000 0.899 159 R CB 1.146 31.001 30.300 -0.741 0.000 1.173 159 R HN 0.049 nan 8.270 nan 0.000 0.456 160 I N 1.598 122.142 120.570 -0.044 0.000 2.337 160 I HA 0.300 4.468 4.170 -0.002 0.000 0.285 160 I C 0.829 177.089 176.117 0.238 0.000 1.041 160 I CA -0.487 60.868 61.300 0.091 0.000 1.199 160 I CB 1.626 39.688 38.000 0.105 0.000 1.370 160 I HN 0.546 nan 8.210 nan 0.000 0.470 161 G N 3.293 112.240 108.800 0.244 0.000 2.377 161 G HA2 0.325 4.283 3.960 -0.002 0.000 0.299 161 G HA3 0.325 4.283 3.960 -0.002 0.000 0.299 161 G C -0.288 174.715 174.900 0.171 0.000 1.150 161 G CA -0.376 44.898 45.100 0.291 0.000 0.847 161 G HN 0.494 nan 8.290 nan 0.000 0.501 162 S N 1.035 116.830 115.700 0.158 0.000 2.481 162 S HA 0.365 4.834 4.470 -0.002 0.000 0.276 162 S C 1.770 176.365 174.600 -0.008 0.000 1.247 162 S CA 0.171 58.395 58.200 0.040 0.000 1.053 162 S CB 0.744 63.932 63.200 -0.019 0.000 0.925 162 S HN 1.087 nan 8.310 nan 0.000 0.491 163 A N 5.451 128.256 122.820 -0.026 0.000 1.958 163 A HA -0.193 4.126 4.320 -0.002 0.000 0.221 163 A C 2.106 179.658 177.584 -0.053 0.000 1.178 163 A CA 2.125 54.149 52.037 -0.021 0.000 0.642 163 A CB -0.703 18.306 19.000 0.015 0.000 0.816 163 A HN 0.870 nan 8.150 nan 0.000 0.453 164 R N -1.145 119.244 120.500 -0.185 0.000 2.152 164 R HA -0.005 4.334 4.340 -0.002 0.000 0.232 164 R C 1.141 177.152 176.300 -0.483 0.000 1.117 164 R CA 1.855 57.683 56.100 -0.453 0.000 0.981 164 R CB -0.619 29.294 30.300 -0.644 0.000 0.870 164 R HN 0.600 nan 8.270 nan 0.000 0.451 165 F N -1.826 118.091 119.950 -0.055 0.000 2.640 165 F HA 0.319 4.845 4.527 -0.002 0.000 0.285 165 F C 0.725 176.510 175.800 -0.025 0.000 1.031 165 F CA -1.067 56.900 58.000 -0.055 0.000 1.240 165 F CB 0.256 39.233 39.000 -0.037 0.000 1.011 165 F HN -0.156 nan 8.300 nan 0.000 0.656 166 I N 1.787 122.478 120.570 0.200 0.000 2.752 166 I HA 0.091 4.260 4.170 -0.002 0.000 0.287 166 I C -0.008 176.246 176.117 0.228 0.000 1.188 166 I CA 0.915 62.342 61.300 0.212 0.000 1.427 166 I CB 0.472 38.602 38.000 0.215 0.000 1.365 166 I HN -0.005 nan 8.210 nan 0.000 0.585 167 S N 5.843 121.709 115.700 0.276 0.000 2.537 167 S HA 0.258 4.727 4.470 -0.002 0.000 0.270 167 S C -0.606 173.969 174.600 -0.043 0.000 1.142 167 S CA -0.919 57.389 58.200 0.180 0.000 0.870 167 S CB 1.847 65.081 63.200 0.056 0.000 1.112 167 S HN 0.516 nan 8.310 nan 0.000 0.466 168 K N 2.006 122.220 120.400 -0.310 0.000 2.307 168 K HA 0.128 4.447 4.320 -0.002 0.000 0.285 168 K C 1.196 177.589 176.600 -0.345 0.000 1.073 168 K CA 0.351 56.170 56.287 -0.780 0.000 0.996 168 K CB -0.069 32.078 32.500 -0.589 0.000 0.994 168 K HN 0.759 nan 8.250 nan 0.000 0.452 169 T N 0.596 114.973 114.554 -0.295 0.000 3.060 169 T HA 0.060 4.408 4.350 -0.002 0.000 0.249 169 T C 0.441 175.067 174.700 -0.123 0.000 1.079 169 T CA -0.210 61.802 62.100 -0.146 0.000 1.013 169 T CB 0.051 68.867 68.868 -0.088 0.000 0.975 169 T HN 0.423 nan 8.240 nan 0.000 0.518 170 N N -0.308 118.296 118.700 -0.161 0.000 2.229 170 N HA 0.563 5.302 4.740 -0.002 0.000 0.298 170 N C 0.900 176.340 175.510 -0.116 0.000 1.114 170 N CA 0.077 53.062 53.050 -0.108 0.000 0.776 170 N CB 2.188 40.629 38.487 -0.075 0.000 1.501 170 N HN 0.074 nan 8.380 nan 0.000 0.474 171 A N 1.430 124.204 122.820 -0.077 0.000 2.015 171 A HA 0.004 4.323 4.320 -0.002 0.000 0.219 171 A C 0.990 178.546 177.584 -0.048 0.000 1.163 171 A CA 1.581 53.580 52.037 -0.062 0.000 0.646 171 A CB 0.017 18.989 19.000 -0.047 0.000 0.806 171 A HN 0.586 nan 8.150 nan 0.000 0.448 172 S N -1.652 114.024 115.700 -0.040 0.000 2.976 172 S HA 0.121 4.590 4.470 -0.002 0.000 0.252 172 S C 0.156 174.753 174.600 -0.006 0.000 0.940 172 S CA 0.162 58.352 58.200 -0.017 0.000 1.283 172 S CB 0.283 63.474 63.200 -0.014 0.000 1.194 172 S HN 0.748 nan 8.310 nan 0.000 0.662 173 T N -0.234 114.313 114.554 -0.012 0.000 2.943 173 T HA 0.625 4.973 4.350 -0.002 0.000 0.284 173 T C 1.247 175.966 174.700 0.032 0.000 1.015 173 T CA -0.834 61.270 62.100 0.006 0.000 1.042 173 T CB 0.849 69.718 68.868 0.002 0.000 1.055 173 T HN 0.024 nan 8.240 nan 0.000 0.500 174 L N 0.773 122.024 121.223 0.047 0.000 2.191 174 L HA -0.019 4.320 4.340 -0.002 0.000 0.212 174 L C 1.926 178.858 176.870 0.103 0.000 1.103 174 L CA 1.369 56.254 54.840 0.075 0.000 0.769 174 L CB -0.514 41.579 42.059 0.056 0.000 0.908 174 L HN 0.811 nan 8.230 nan 0.000 0.438 175 D N -1.346 119.101 120.400 0.079 0.000 2.328 175 D HA -0.070 4.569 4.640 -0.002 0.000 0.221 175 D C 1.622 177.981 176.300 0.098 0.000 1.072 175 D CA 0.879 54.941 54.000 0.103 0.000 0.850 175 D CB -0.256 40.592 40.800 0.080 0.000 0.922 175 D HN 0.283 nan 8.370 nan 0.000 0.516 176 T N -0.971 113.598 114.554 0.025 0.000 2.714 176 T HA -0.235 4.114 4.350 -0.002 0.000 0.268 176 T C 0.801 175.377 174.700 -0.206 0.000 1.036 176 T CA 0.625 62.639 62.100 -0.143 0.000 1.148 176 T CB -1.023 67.641 68.868 -0.341 0.000 0.856 176 T HN 0.103 nan 8.240 nan 0.000 0.462 177 F N 3.410 123.422 119.950 0.105 0.000 2.434 177 F HA 0.429 4.957 4.527 0.001 0.000 0.358 177 F C 0.940 176.866 175.800 0.210 0.000 1.136 177 F CA -0.405 57.677 58.000 0.136 0.000 1.157 177 F CB 0.331 39.417 39.000 0.144 0.000 1.167 177 F HN 0.097 nan 8.300 nan 0.000 0.539 178 K N 2.123 122.651 120.400 0.214 0.000 2.469 178 K HA 0.919 5.237 4.320 -0.002 0.000 0.268 178 K C -1.355 175.222 176.600 -0.038 0.000 1.027 178 K CA -1.495 54.825 56.287 0.055 0.000 0.893 178 K CB 2.269 34.779 32.500 0.017 0.000 1.460 178 K HN 0.321 nan 8.250 nan 0.000 0.449 179 A N 1.729 124.430 122.820 -0.197 0.000 2.855 179 A HA 0.335 4.654 4.320 -0.002 0.000 0.313 179 A C -2.175 175.293 177.584 -0.194 0.000 1.173 179 A CA -1.291 50.664 52.037 -0.137 0.000 0.753 179 A CB 0.454 19.409 19.000 -0.074 0.000 1.200 179 A HN 0.414 nan 8.150 nan 0.000 0.442 180 P HA -0.227 nan 4.420 nan 0.000 0.217 180 P C 0.749 177.964 177.300 -0.141 0.000 1.158 180 P CA 1.537 64.564 63.100 -0.123 0.000 0.887 180 P CB 0.340 31.992 31.700 -0.081 0.000 0.792 181 E N -0.938 119.164 120.200 -0.164 0.000 2.489 181 E HA -0.009 4.340 4.350 -0.002 0.000 0.193 181 E C 0.851 177.297 176.600 -0.257 0.000 1.057 181 E CA 0.487 56.780 56.400 -0.178 0.000 0.866 181 E CB 0.265 29.868 29.700 -0.162 0.000 0.916 181 E HN 0.423 nan 8.360 nan 0.000 0.500 182 E N -1.068 118.951 120.200 -0.302 0.000 2.576 182 E HA 0.227 4.575 4.350 -0.002 0.000 0.214 182 E C 0.812 177.284 176.600 -0.213 0.000 0.859 182 E CA 0.454 56.629 56.400 -0.376 0.000 1.399 182 E CB 1.023 30.237 29.700 -0.810 0.000 1.374 182 E HN 0.178 nan 8.360 nan 0.000 0.718 183 G N 0.507 109.154 108.800 -0.255 0.000 2.528 183 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.262 183 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.262 183 G C -0.709 173.934 174.900 -0.428 0.000 1.200 183 G CA 0.075 44.980 45.100 -0.324 0.000 0.951 183 G HN 0.134 nan 8.290 nan 0.000 0.566 184 Y N -0.434 119.920 120.300 0.091 0.000 2.485 184 Y HA 0.621 5.169 4.550 -0.003 0.000 0.345 184 Y C 1.584 177.570 175.900 0.143 0.000 0.998 184 Y CA -0.918 57.254 58.100 0.120 0.000 1.059 184 Y CB 1.695 40.215 38.460 0.100 0.000 1.234 184 Y HN 0.399 nan 8.280 nan 0.000 0.461 185 L N 1.558 122.984 121.223 0.339 0.000 2.046 185 L HA 0.032 4.371 4.340 -0.002 0.000 0.208 185 L C 1.026 178.123 176.870 0.378 0.000 1.077 185 L CA 1.425 56.452 54.840 0.310 0.000 0.747 185 L CB -0.306 41.923 42.059 0.285 0.000 0.896 185 L HN 0.835 nan 8.230 nan 0.000 0.432 186 G N -1.453 107.534 108.800 0.312 0.000 2.623 186 G HA2 0.506 4.464 3.960 -0.002 0.000 0.290 186 G HA3 0.506 4.464 3.960 -0.002 0.000 0.290 186 G C -1.696 173.214 174.900 0.016 0.000 1.437 186 G CA -0.017 45.163 45.100 0.134 0.000 0.798 186 G HN -0.106 nan 8.290 nan 0.000 0.488 187 V N -2.024 117.877 119.914 -0.021 0.000 3.046 187 V HA 0.870 4.989 4.120 -0.002 0.000 0.316 187 V C -0.602 175.484 176.094 -0.013 0.000 1.104 187 V CA -1.292 60.981 62.300 -0.045 0.000 1.006 187 V CB 1.886 33.691 31.823 -0.030 0.000 1.058 187 V HN 0.708 nan 8.190 nan 0.000 0.440 188 I N 3.930 124.490 120.570 -0.016 0.000 2.437 188 I HA 0.538 4.707 4.170 -0.002 0.000 0.279 188 I C -0.993 175.164 176.117 0.067 0.000 1.028 188 I CA -0.206 61.103 61.300 0.015 0.000 1.142 188 I CB 1.352 39.344 38.000 -0.013 0.000 1.266 188 I HN 0.395 nan 8.210 nan 0.000 0.461 189 I N 4.495 125.162 120.570 0.163 0.000 2.533 189 I HA 0.354 4.522 4.170 -0.002 0.000 0.290 189 I C 0.893 177.122 176.117 0.185 0.000 1.056 189 I CA -0.493 60.894 61.300 0.145 0.000 1.057 189 I CB 1.618 39.675 38.000 0.096 0.000 1.240 189 I HN 0.793 nan 8.210 nan 0.000 0.423 190 G N 4.959 113.819 108.800 0.100 0.000 2.338 190 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.296 190 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.296 190 G C 0.469 175.416 174.900 0.078 0.000 1.040 190 G CA 0.923 46.073 45.100 0.083 0.000 1.004 190 G HN 0.943 nan 8.290 nan 0.000 0.509 191 D N -2.115 118.330 120.400 0.076 0.000 2.772 191 D HA -0.164 4.475 4.640 -0.002 0.000 0.233 191 D C 0.268 176.580 176.300 0.020 0.000 1.143 191 D CA 2.135 56.190 54.000 0.090 0.000 0.700 191 D CB -0.516 40.339 40.800 0.091 0.000 1.076 191 D HN 0.872 nan 8.370 nan 0.000 0.430 192 K N 0.402 120.782 120.400 -0.033 0.000 2.571 192 K HA 0.493 4.812 4.320 -0.002 0.000 0.252 192 K C -0.873 175.500 176.600 -0.378 0.000 0.956 192 K CA -0.580 55.574 56.287 -0.221 0.000 0.822 192 K CB 0.935 33.275 32.500 -0.266 0.000 1.286 192 K HN 0.143 nan 8.250 nan 0.000 0.439 193 I N 4.446 124.765 120.570 -0.418 0.000 2.519 193 I HA 0.222 4.391 4.170 -0.002 0.000 0.287 193 I C -0.478 175.249 176.117 -0.649 0.000 1.047 193 I CA -0.432 60.607 61.300 -0.434 0.000 1.381 193 I CB 0.504 38.256 38.000 -0.413 0.000 1.417 193 I HN 0.513 nan 8.210 nan 0.000 0.540 194 Y N 5.406 125.565 120.300 -0.235 0.000 2.363 194 Y HA 0.372 4.920 4.550 -0.002 0.000 0.325 194 Y C -0.697 175.112 175.900 -0.152 0.000 0.984 194 Y CA -0.626 57.394 58.100 -0.133 0.000 1.248 194 Y CB 0.712 39.138 38.460 -0.057 0.000 1.116 194 Y HN 0.344 nan 8.280 nan 0.000 0.470 195 Y N 2.735 123.115 120.300 0.132 0.000 2.316 195 Y HA 0.143 4.691 4.550 -0.002 0.000 0.331 195 Y C 1.152 177.122 175.900 0.117 0.000 1.083 195 Y CA 0.170 58.334 58.100 0.106 0.000 1.206 195 Y CB 1.215 39.714 38.460 0.065 0.000 1.195 195 Y HN 0.654 nan 8.280 nan 0.000 0.497 196 Q N 0.882 120.860 119.800 0.297 0.000 2.431 196 Q HA 0.185 4.524 4.340 -0.002 0.000 0.244 196 Q C -0.195 175.903 176.000 0.164 0.000 0.880 196 Q CA 0.431 56.351 55.803 0.196 0.000 0.954 196 Q CB 1.216 30.056 28.738 0.170 0.000 1.105 196 Q HN 0.555 nan 8.270 nan 0.000 0.558 197 T N 0.519 115.184 114.554 0.185 0.000 2.982 197 T HA 0.437 4.786 4.350 -0.002 0.000 0.321 197 T C -1.478 173.297 174.700 0.125 0.000 1.229 197 T CA -0.612 61.574 62.100 0.144 0.000 1.044 197 T CB 1.855 70.814 68.868 0.151 0.000 1.184 197 T HN -0.027 nan 8.240 nan 0.000 0.477 198 R N 1.745 122.302 120.500 0.096 0.000 2.711 198 R HA 0.546 4.885 4.340 -0.002 0.000 0.284 198 R C -0.493 175.873 176.300 0.111 0.000 0.968 198 R CA -0.975 55.166 56.100 0.068 0.000 0.924 198 R CB 1.882 32.209 30.300 0.045 0.000 1.162 198 R HN 0.486 nan 8.270 nan 0.000 0.465 199 L N 1.720 122.989 121.223 0.077 0.000 2.499 199 L HA -0.025 4.313 4.340 -0.002 0.000 0.273 199 L C 0.001 176.952 176.870 0.136 0.000 1.195 199 L CA 0.673 55.572 54.840 0.099 0.000 0.882 199 L CB 0.404 42.420 42.059 -0.071 0.000 1.133 199 L HN 0.670 nan 8.230 nan 0.000 0.483 200 D N 3.952 124.456 120.400 0.174 0.000 3.123 200 D HA 0.213 4.852 4.640 -0.002 0.000 0.305 200 D C -0.665 175.704 176.300 0.116 0.000 1.373 200 D CA -0.177 53.901 54.000 0.130 0.000 0.889 200 D CB 0.219 41.090 40.800 0.117 0.000 1.070 200 D HN 0.198 nan 8.370 nan 0.000 0.494 201 K N -0.457 120.001 120.400 0.096 0.000 2.495 201 K HA 0.403 4.722 4.320 -0.002 0.000 0.268 201 K C -0.775 175.812 176.600 -0.021 0.000 1.008 201 K CA -1.019 55.288 56.287 0.034 0.000 0.882 201 K CB 1.647 34.182 32.500 0.059 0.000 1.443 201 K HN -0.160 nan 8.250 nan 0.000 0.447 202 V N 3.191 122.968 119.914 -0.228 0.000 2.637 202 V HA 0.166 4.285 4.120 -0.002 0.000 0.296 202 V C 0.256 176.271 176.094 -0.132 0.000 1.046 202 V CA 0.225 62.306 62.300 -0.365 0.000 1.066 202 V CB 0.111 31.448 31.823 -0.810 0.000 0.968 202 V HN 0.808 nan 8.190 nan 0.000 0.483 203 H N 1.928 120.952 119.070 -0.077 0.000 3.046 203 H HA 0.412 4.967 4.556 -0.002 0.000 0.361 203 H C 0.356 175.685 175.328 0.003 0.000 1.235 203 H CA -0.074 55.975 56.048 0.002 0.000 1.146 203 H CB 1.556 31.309 29.762 -0.014 0.000 1.859 203 H HN 0.768 nan 8.280 nan 0.000 0.548 204 T N -0.127 114.530 114.554 0.171 0.000 13.732 204 T HA -0.436 3.913 4.350 -0.002 0.000 0.419 204 T C 1.794 176.499 174.700 0.009 0.000 1.441 204 T CA 4.065 66.228 62.100 0.105 0.000 2.344 204 T CB -2.610 66.372 68.868 0.190 0.000 2.781 204 T HN 1.167 nan 8.240 nan 0.000 0.464 205 T N -0.174 114.362 114.554 -0.030 0.000 2.881 205 T HA -0.020 4.328 4.350 -0.002 0.000 0.270 205 T C 1.968 176.620 174.700 -0.080 0.000 1.068 205 T CA 1.757 63.826 62.100 -0.052 0.000 1.131 205 T CB -0.399 68.438 68.868 -0.052 0.000 0.871 205 T HN 0.704 nan 8.240 nan 0.000 0.479 206 R N 1.154 121.576 120.500 -0.130 0.000 2.299 206 R HA 0.341 4.679 4.340 -0.002 0.000 0.197 206 R C 1.134 177.387 176.300 -0.079 0.000 0.971 206 R CA 0.022 56.042 56.100 -0.132 0.000 1.030 206 R CB -0.077 30.096 30.300 -0.213 0.000 0.932 206 R HN 0.362 nan 8.270 nan 0.000 0.477 207 S N -0.421 115.264 115.700 -0.025 0.000 2.580 207 S HA 0.102 4.571 4.470 -0.002 0.000 0.274 207 S C 1.201 175.720 174.600 -0.134 0.000 1.329 207 S CA -0.518 57.706 58.200 0.039 0.000 1.036 207 S CB 1.141 64.406 63.200 0.109 0.000 0.919 207 S HN 0.152 nan 8.310 nan 0.000 0.515 208 V N 2.558 122.240 119.914 -0.388 0.000 3.647 208 V HA 0.448 4.567 4.120 -0.002 0.000 0.279 208 V C 0.029 175.791 176.094 -0.554 0.000 1.314 208 V CA -0.062 61.954 62.300 -0.474 0.000 1.125 208 V CB -1.218 30.290 31.823 -0.525 0.000 0.907 208 V HN 0.647 nan 8.190 nan 0.000 0.434 209 F N 1.689 121.493 119.950 -0.243 0.000 2.410 209 F HA 0.680 5.206 4.527 -0.002 0.000 0.348 209 F C 0.266 175.955 175.800 -0.186 0.000 1.106 209 F CA -0.404 57.433 58.000 -0.272 0.000 1.163 209 F CB 1.126 39.878 39.000 -0.414 0.000 1.129 209 F HN 0.005 nan 8.300 nan 0.000 0.516 210 D N 2.233 122.657 120.400 0.040 0.000 2.375 210 D HA 0.201 4.840 4.640 -0.002 0.000 0.241 210 D C -0.183 176.125 176.300 0.013 0.000 1.361 210 D CA -0.327 53.677 54.000 0.008 0.000 0.995 210 D CB 1.531 42.327 40.800 -0.007 0.000 1.312 210 D HN 0.292 nan 8.370 nan 0.000 0.576 211 V N 1.441 121.364 119.914 0.014 0.000 3.249 211 V HA 0.235 4.354 4.120 -0.002 0.000 0.338 211 V C 1.376 177.501 176.094 0.053 0.000 1.363 211 V CA 0.057 62.380 62.300 0.039 0.000 1.205 211 V CB -0.059 31.806 31.823 0.071 0.000 1.164 211 V HN 0.384 nan 8.190 nan 0.000 0.458 212 T N 1.877 116.453 114.554 0.038 0.000 2.915 212 T HA -0.033 4.316 4.350 -0.002 0.000 0.269 212 T C 0.810 175.527 174.700 0.029 0.000 1.071 212 T CA 1.891 64.011 62.100 0.034 0.000 1.132 212 T CB -0.333 68.548 68.868 0.023 0.000 0.878 212 T HN 0.654 nan 8.240 nan 0.000 0.479 213 N N 1.238 119.954 118.700 0.027 0.000 2.908 213 N HA 0.425 5.164 4.740 -0.002 0.000 0.316 213 N C -1.550 173.977 175.510 0.029 0.000 1.619 213 N CA -0.130 52.934 53.050 0.024 0.000 1.045 213 N CB 1.171 39.669 38.487 0.019 0.000 1.357 213 N HN 0.053 nan 8.380 nan 0.000 0.501 214 V N 0.055 119.991 119.914 0.036 0.000 2.711 214 V HA 0.229 4.348 4.120 -0.002 0.000 0.304 214 V C -0.232 175.889 176.094 0.044 0.000 1.097 214 V CA -0.713 61.612 62.300 0.041 0.000 0.906 214 V CB 2.360 34.213 31.823 0.049 0.000 1.015 214 V HN 0.146 nan 8.190 nan 0.000 0.427 215 D N 1.904 122.326 120.400 0.038 0.000 2.197 215 D HA 0.103 4.741 4.640 -0.002 0.000 0.212 215 D C 0.661 176.984 176.300 0.039 0.000 0.963 215 D CA 1.006 55.027 54.000 0.034 0.000 0.864 215 D CB 0.566 41.382 40.800 0.027 0.000 1.009 215 D HN 0.446 nan 8.370 nan 0.000 0.479 216 K N 0.373 120.798 120.400 0.042 0.000 2.468 216 K HA 0.410 4.728 4.320 -0.002 0.000 0.252 216 K C -1.119 175.512 176.600 0.052 0.000 0.932 216 K CA -0.514 55.800 56.287 0.045 0.000 0.794 216 K CB 1.752 34.274 32.500 0.037 0.000 1.241 216 K HN -0.119 nan 8.250 nan 0.000 0.428 217 L N 3.856 125.117 121.223 0.063 0.000 2.399 217 L HA 0.449 4.788 4.340 -0.002 0.000 0.265 217 L C -2.002 174.900 176.870 0.054 0.000 1.089 217 L CA -2.148 52.731 54.840 0.064 0.000 0.802 217 L CB 0.992 43.111 42.059 0.099 0.000 1.180 217 L HN 0.547 nan 8.230 nan 0.000 0.454 218 P HA 0.130 nan 4.420 nan 0.000 0.271 218 P C -0.942 176.389 177.300 0.052 0.000 1.226 218 P CA -0.345 62.783 63.100 0.047 0.000 0.765 218 P CB 0.750 32.477 31.700 0.044 0.000 0.835 219 A N 3.605 126.457 122.820 0.054 0.000 2.492 219 A HA 0.373 4.692 4.320 -0.002 0.000 0.254 219 A C -0.049 177.570 177.584 0.058 0.000 1.091 219 A CA 0.118 52.187 52.037 0.055 0.000 0.768 219 A CB -0.153 18.879 19.000 0.055 0.000 1.028 219 A HN 0.407 nan 8.150 nan 0.000 0.498 220 V N 3.834 123.783 119.914 0.058 0.000 2.656 220 V HA 0.366 4.485 4.120 -0.002 0.000 0.307 220 V C -0.836 175.292 176.094 0.057 0.000 1.051 220 V CA -0.838 61.500 62.300 0.064 0.000 0.893 220 V CB 2.117 33.984 31.823 0.074 0.000 0.999 220 V HN 0.930 nan 8.190 nan 0.000 0.426 221 D N 3.064 123.496 120.400 0.054 0.000 2.228 221 D HA 0.608 5.247 4.640 -0.002 0.000 0.247 221 D C -0.476 175.854 176.300 0.051 0.000 0.995 221 D CA -0.181 53.842 54.000 0.039 0.000 0.903 221 D CB 2.362 43.172 40.800 0.015 0.000 1.205 221 D HN 0.344 nan 8.370 nan 0.000 0.459 222 I N 1.945 122.543 120.570 0.047 0.000 2.339 222 I HA 0.377 4.546 4.170 -0.002 0.000 0.290 222 I C -0.091 176.061 176.117 0.058 0.000 0.994 222 I CA -0.601 60.739 61.300 0.065 0.000 1.191 222 I CB 1.145 39.189 38.000 0.073 0.000 1.343 222 I HN 0.059 nan 8.210 nan 0.000 0.458 223 I N 6.070 126.684 120.570 0.074 0.000 2.406 223 I HA 0.275 4.443 4.170 -0.002 0.000 0.290 223 I C -0.710 175.515 176.117 0.181 0.000 0.999 223 I CA -0.807 60.528 61.300 0.059 0.000 1.124 223 I CB 1.683 39.560 38.000 -0.204 0.000 1.289 223 I HN 0.442 nan 8.210 nan 0.000 0.441 224 Y N 4.331 124.686 120.300 0.092 0.000 2.309 224 Y HA 0.522 5.070 4.550 -0.004 0.000 0.327 224 Y C 0.742 176.797 175.900 0.260 0.000 1.172 224 Y CA -0.114 58.060 58.100 0.124 0.000 1.280 224 Y CB 1.504 40.052 38.460 0.147 0.000 1.234 224 Y HN 0.562 nan 8.280 nan 0.000 0.512 225 G N 4.762 113.423 108.800 -0.232 0.000 2.348 225 G HA2 0.503 4.462 3.960 -0.002 0.000 0.312 225 G HA3 0.503 4.462 3.960 -0.002 0.000 0.312 225 G C -2.069 172.910 174.900 0.132 0.000 1.126 225 G CA -0.388 44.691 45.100 -0.036 0.000 0.865 225 G HN 0.752 nan 8.290 nan 0.000 0.474 226 Y N -1.534 118.796 120.300 0.050 0.000 2.687 226 Y HA 0.445 4.995 4.550 -0.000 0.000 0.338 226 Y C -0.251 175.689 175.900 0.067 0.000 1.189 226 Y CA -1.627 56.515 58.100 0.069 0.000 1.097 226 Y CB 0.620 39.171 38.460 0.151 0.000 1.342 226 Y HN 0.520 nan 8.280 nan 0.000 0.461 227 Q N 2.593 122.496 119.800 0.171 0.000 2.304 227 Q HA 0.008 4.346 4.340 -0.002 0.000 0.315 227 Q C -0.464 175.578 176.000 0.071 0.000 1.075 227 Q CA 1.741 57.597 55.803 0.090 0.000 0.988 227 Q CB -0.006 28.798 28.738 0.110 0.000 1.146 227 Q HN 0.757 nan 8.270 nan 0.000 0.383 228 D N 0.984 121.379 120.400 -0.009 0.000 2.981 228 D HA -0.141 4.498 4.640 -0.002 0.000 0.223 228 D C -0.772 175.460 176.300 -0.113 0.000 1.151 228 D CA 1.115 55.109 54.000 -0.011 0.000 0.827 228 D CB -0.918 39.925 40.800 0.070 0.000 1.101 228 D HN 0.729 nan 8.370 nan 0.000 0.426 229 D N 0.503 120.697 120.400 -0.343 0.000 2.383 229 D HA 0.183 4.822 4.640 -0.002 0.000 0.252 229 D C -2.232 173.871 176.300 -0.329 0.000 1.166 229 D CA -1.250 52.373 54.000 -0.628 0.000 0.879 229 D CB 0.499 40.722 40.800 -0.963 0.000 1.164 229 D HN 0.037 nan 8.370 nan 0.000 0.462 230 P HA -0.036 nan 4.420 nan 0.000 0.260 230 P C 0.544 177.597 177.300 -0.412 0.000 1.185 230 P CA 0.168 62.868 63.100 -0.665 0.000 0.763 230 P CB 0.769 31.638 31.700 -1.385 0.000 0.776 231 E N 3.587 123.657 120.200 -0.217 0.000 2.153 231 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 231 E C 1.350 178.011 176.600 0.102 0.000 0.988 231 E CA 1.062 57.466 56.400 0.008 0.000 0.811 231 E CB -0.408 29.295 29.700 0.006 0.000 0.746 231 E HN 0.570 nan 8.360 nan 0.000 0.466 232 Y N -1.175 119.204 120.300 0.130 0.000 2.403 232 Y HA -0.093 4.456 4.550 -0.003 0.000 0.291 232 Y C 1.989 177.946 175.900 0.094 0.000 1.143 232 Y CA 0.512 58.673 58.100 0.103 0.000 1.257 232 Y CB -0.519 37.982 38.460 0.069 0.000 0.984 232 Y HN 0.010 nan 8.280 nan 0.000 0.550 233 M N -0.278 119.315 119.600 -0.012 0.000 2.213 233 M HA -0.185 4.294 4.480 -0.002 0.000 0.263 233 M C 1.621 177.856 176.300 -0.107 0.000 1.062 233 M CA 1.621 56.883 55.300 -0.063 0.000 1.105 233 M CB -1.159 31.290 32.600 -0.252 0.000 1.385 233 M HN 0.447 nan 8.290 nan 0.000 0.417 234 Y N 0.913 121.224 120.300 0.019 0.000 2.163 234 Y HA -0.198 4.351 4.550 -0.003 0.000 0.288 234 Y C 2.300 178.233 175.900 0.055 0.000 1.136 234 Y CA 1.149 59.263 58.100 0.023 0.000 1.147 234 Y CB -0.709 37.739 38.460 -0.019 0.000 0.987 234 Y HN 0.301 nan 8.280 nan 0.000 0.509 235 D N -0.046 120.487 120.400 0.222 0.000 2.190 235 D HA -0.197 4.441 4.640 -0.002 0.000 0.200 235 D C 2.154 178.551 176.300 0.161 0.000 0.992 235 D CA 1.408 55.509 54.000 0.169 0.000 0.854 235 D CB -0.339 40.561 40.800 0.167 0.000 0.936 235 D HN 0.409 nan 8.370 nan 0.000 0.462 236 A N 0.411 123.329 122.820 0.162 0.000 1.968 236 A HA -0.057 4.261 4.320 -0.002 0.000 0.217 236 A C 2.408 180.098 177.584 0.177 0.000 1.169 236 A CA 1.041 53.186 52.037 0.180 0.000 0.638 236 A CB -0.189 18.880 19.000 0.114 0.000 0.812 236 A HN 0.095 nan 8.150 nan 0.000 0.446 237 S N -0.421 115.344 115.700 0.108 0.000 2.489 237 S HA 0.060 4.529 4.470 -0.002 0.000 0.228 237 S C 1.596 176.273 174.600 0.127 0.000 0.995 237 S CA 0.925 59.184 58.200 0.098 0.000 0.934 237 S CB -0.330 62.904 63.200 0.056 0.000 0.771 237 S HN 0.580 nan 8.310 nan 0.000 0.522 238 I N 0.817 121.465 120.570 0.131 0.000 2.494 238 I HA 0.006 4.174 4.170 -0.002 0.000 0.250 238 I C 2.318 178.486 176.117 0.086 0.000 1.112 238 I CA 0.683 62.044 61.300 0.101 0.000 1.438 238 I CB -0.267 37.787 38.000 0.089 0.000 1.111 238 I HN 0.136 nan 8.210 nan 0.000 0.431 239 K N 0.805 121.263 120.400 0.097 0.000 2.103 239 K HA -0.188 4.131 4.320 -0.002 0.000 0.207 239 K C 1.697 178.245 176.600 -0.087 0.000 1.048 239 K CA 1.466 57.759 56.287 0.010 0.000 0.930 239 K CB -0.056 32.460 32.500 0.027 0.000 0.716 239 K HN 0.430 nan 8.250 nan 0.000 0.444 240 H N -1.278 117.812 119.070 0.035 0.000 2.538 240 H HA 0.118 4.673 4.556 -0.002 0.000 0.286 240 H C 0.751 176.097 175.328 0.031 0.000 1.035 240 H CA 0.520 56.586 56.048 0.031 0.000 1.169 240 H CB 0.669 30.449 29.762 0.030 0.000 1.417 240 H HN 0.554 nan 8.280 nan 0.000 0.567 241 G N 1.407 110.263 108.800 0.093 0.000 2.168 241 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.257 241 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.257 241 G C 0.545 175.490 174.900 0.074 0.000 0.997 241 G CA 0.460 45.600 45.100 0.066 0.000 0.708 241 G HN 0.301 nan 8.290 nan 0.000 0.520 242 V N -0.345 119.624 119.914 0.092 0.000 2.752 242 V HA 0.097 4.215 4.120 -0.002 0.000 0.306 242 V C 1.769 177.903 176.094 0.068 0.000 1.099 242 V CA 1.680 64.027 62.300 0.079 0.000 1.240 242 V CB 1.198 33.069 31.823 0.080 0.000 0.887 242 V HN 0.431 nan 8.190 nan 0.000 0.499 243 K N 2.799 123.236 120.400 0.063 0.000 2.314 243 K HA 0.284 4.603 4.320 -0.002 0.000 0.198 243 K C 0.511 177.148 176.600 0.063 0.000 1.045 243 K CA 0.808 57.130 56.287 0.058 0.000 0.988 243 K CB 0.426 32.959 32.500 0.054 0.000 0.783 243 K HN 0.866 nan 8.250 nan 0.000 0.484 244 G N -0.484 108.357 108.800 0.068 0.000 2.704 244 G HA2 0.628 4.587 3.960 -0.002 0.000 0.293 244 G HA3 0.628 4.587 3.960 -0.002 0.000 0.293 244 G C -1.565 173.384 174.900 0.081 0.000 1.421 244 G CA -0.687 44.458 45.100 0.075 0.000 0.870 244 G HN -0.005 nan 8.290 nan 0.000 0.492 245 I N 0.669 121.292 120.570 0.089 0.000 2.499 245 I HA 0.338 4.507 4.170 -0.002 0.000 0.288 245 I C -0.471 175.715 176.117 0.116 0.000 1.048 245 I CA -1.039 60.322 61.300 0.102 0.000 1.062 245 I CB 2.447 40.524 38.000 0.128 0.000 1.238 245 I HN 0.160 nan 8.210 nan 0.000 0.426 246 V N 6.221 126.205 119.914 0.118 0.000 2.432 246 V HA 0.176 4.295 4.120 -0.002 0.000 0.275 246 V C -0.773 175.425 176.094 0.173 0.000 1.043 246 V CA -0.454 61.923 62.300 0.129 0.000 0.925 246 V CB 1.264 33.157 31.823 0.117 0.000 0.985 246 V HN 0.470 nan 8.190 nan 0.000 0.466 247 Y N 4.984 125.310 120.300 0.044 0.000 2.367 247 Y HA 0.610 5.159 4.550 -0.001 0.000 0.342 247 Y C 0.402 176.309 175.900 0.011 0.000 0.979 247 Y CA -1.349 56.781 58.100 0.050 0.000 1.161 247 Y CB 1.071 39.571 38.460 0.068 0.000 1.155 247 Y HN 0.645 nan 8.280 nan 0.000 0.503 248 A N 6.084 128.627 122.820 -0.461 0.000 2.923 248 A HA 0.549 4.867 4.320 -0.002 0.000 0.306 248 A C 0.653 177.653 177.584 -0.973 0.000 1.542 248 A CA 0.145 51.874 52.037 -0.514 0.000 1.225 248 A CB -1.067 17.792 19.000 -0.235 0.000 1.147 248 A HN 0.983 nan 8.150 nan 0.000 0.542 249 G N 0.962 109.153 108.800 -1.016 0.000 2.562 249 G HA2 0.499 4.457 3.960 -0.002 0.000 0.275 249 G HA3 0.499 4.457 3.960 -0.002 0.000 0.275 249 G C 0.031 174.686 174.900 -0.409 0.000 1.196 249 G CA -0.823 43.688 45.100 -0.981 0.000 0.908 249 G HN 0.597 nan 8.290 nan 0.000 0.524 250 M N 1.503 120.995 119.600 -0.180 0.000 2.146 250 M HA 0.364 4.842 4.480 -0.002 0.000 0.352 250 M C 1.276 177.544 176.300 -0.053 0.000 1.343 250 M CA 1.105 56.346 55.300 -0.098 0.000 1.115 250 M CB 0.875 33.463 32.600 -0.020 0.000 1.657 250 M HN 1.071 nan 8.290 nan 0.000 0.471 251 G N 2.863 111.628 108.800 -0.058 0.000 2.602 251 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.310 251 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.310 251 G C 0.203 175.083 174.900 -0.032 0.000 1.183 251 G CA 0.111 45.191 45.100 -0.033 0.000 0.979 251 G HN 1.017 nan 8.290 nan 0.000 0.545 252 A N 1.078 123.891 122.820 -0.011 0.000 3.168 252 A HA 0.661 4.980 4.320 -0.002 0.000 0.260 252 A C 1.874 179.466 177.584 0.013 0.000 1.598 252 A CA 1.311 53.347 52.037 -0.002 0.000 1.285 252 A CB -1.089 17.914 19.000 0.006 0.000 1.149 252 A HN 2.782 nan 8.150 nan 0.000 0.630 253 G N 0.549 109.350 108.800 0.001 0.000 2.258 253 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.274 253 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.274 253 G C 0.414 175.426 174.900 0.187 0.000 1.021 253 G CA 0.543 45.680 45.100 0.061 0.000 0.798 253 G HN 0.814 nan 8.290 nan 0.000 0.507 254 S N -0.737 115.036 115.700 0.123 0.000 2.562 254 S HA 0.467 4.936 4.470 -0.002 0.000 0.281 254 S C 0.865 175.589 174.600 0.207 0.000 1.333 254 S CA -0.020 58.248 58.200 0.113 0.000 1.052 254 S CB 1.828 65.058 63.200 0.050 0.000 0.884 254 S HN 1.489 nan 8.310 nan 0.000 0.506 255 V N 0.958 120.903 119.914 0.052 0.000 2.837 255 V HA 0.793 4.912 4.120 -0.002 0.000 0.310 255 V C 0.382 176.444 176.094 -0.053 0.000 1.059 255 V CA -0.933 61.320 62.300 -0.080 0.000 1.004 255 V CB 1.312 32.991 31.823 -0.240 0.000 1.045 255 V HN 0.901 nan 8.190 nan 0.000 0.465 256 S N 1.953 117.603 115.700 -0.084 0.000 2.694 256 S HA 0.464 4.933 4.470 -0.002 0.000 0.278 256 S C 0.780 175.312 174.600 -0.113 0.000 1.152 256 S CA -0.729 57.424 58.200 -0.078 0.000 1.010 256 S CB 0.810 63.962 63.200 -0.079 0.000 1.104 256 S HN 0.717 nan 8.310 nan 0.000 0.547 257 K N 0.365 120.710 120.400 -0.092 0.000 2.211 257 K HA 0.036 4.355 4.320 -0.002 0.000 0.203 257 K C 2.121 178.644 176.600 -0.129 0.000 1.050 257 K CA 1.033 57.261 56.287 -0.097 0.000 0.945 257 K CB -0.367 32.094 32.500 -0.066 0.000 0.732 257 K HN 0.493 nan 8.250 nan 0.000 0.451 258 R N -0.254 120.164 120.500 -0.135 0.000 2.062 258 R HA 0.012 4.350 4.340 -0.002 0.000 0.226 258 R C 2.458 178.585 176.300 -0.289 0.000 1.125 258 R CA 1.313 57.316 56.100 -0.162 0.000 0.966 258 R CB -1.123 29.105 30.300 -0.120 0.000 0.861 258 R HN 0.304 nan 8.270 nan 0.000 0.433 259 G N 1.022 109.642 108.800 -0.299 0.000 2.514 259 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.217 259 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.217 259 G C 1.245 175.784 174.900 -0.602 0.000 1.198 259 G CA 1.202 45.992 45.100 -0.516 0.000 0.780 259 G HN 0.310 nan 8.290 nan 0.000 0.565 260 D N 1.034 121.203 120.400 -0.384 0.000 2.157 260 D HA -0.173 4.466 4.640 -0.002 0.000 0.191 260 D C 2.740 178.858 176.300 -0.303 0.000 1.004 260 D CA 1.707 55.527 54.000 -0.301 0.000 0.854 260 D CB -0.433 40.252 40.800 -0.192 0.000 0.936 260 D HN 0.269 nan 8.370 nan 0.000 0.446 261 A N 0.221 122.868 122.820 -0.288 0.000 1.855 261 A HA 0.046 4.365 4.320 -0.002 0.000 0.215 261 A C 2.461 179.874 177.584 -0.284 0.000 1.191 261 A CA 2.182 54.081 52.037 -0.230 0.000 0.613 261 A CB -1.179 17.721 19.000 -0.166 0.000 0.829 261 A HN 0.364 nan 8.150 nan 0.000 0.442 262 G N -0.069 108.454 108.800 -0.463 0.000 2.418 262 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.217 262 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.217 262 G C 1.532 176.136 174.900 -0.493 0.000 1.158 262 G CA 1.121 45.903 45.100 -0.531 0.000 0.771 262 G HN 0.451 nan 8.290 nan 0.000 0.545 263 I N 0.082 120.256 120.570 -0.658 0.000 2.208 263 I HA -0.174 3.995 4.170 -0.002 0.000 0.245 263 I C 3.058 179.062 176.117 -0.188 0.000 1.097 263 I CA 1.049 62.137 61.300 -0.354 0.000 1.363 263 I CB -0.144 37.624 38.000 -0.386 0.000 1.051 263 I HN 0.082 nan 8.210 nan 0.000 0.413 264 R N 0.438 120.821 120.500 -0.195 0.000 2.096 264 R HA -0.194 4.144 4.340 -0.002 0.000 0.235 264 R C 2.330 178.580 176.300 -0.084 0.000 1.127 264 R CA 1.266 57.294 56.100 -0.120 0.000 0.968 264 R CB -0.289 29.941 30.300 -0.117 0.000 0.861 264 R HN 0.302 nan 8.270 nan 0.000 0.440 265 K N 0.689 121.034 120.400 -0.092 0.000 2.032 265 K HA -0.151 4.168 4.320 -0.002 0.000 0.209 265 K C 2.038 178.629 176.600 -0.014 0.000 1.048 265 K CA 1.605 57.865 56.287 -0.045 0.000 0.927 265 K CB -0.127 32.351 32.500 -0.038 0.000 0.712 265 K HN 0.152 nan 8.250 nan 0.000 0.441 266 A N 1.039 123.857 122.820 -0.004 0.000 1.972 266 A HA -0.176 4.142 4.320 -0.002 0.000 0.219 266 A C 1.824 179.416 177.584 0.013 0.000 1.169 266 A CA 1.592 53.647 52.037 0.030 0.000 0.635 266 A CB -0.436 18.608 19.000 0.074 0.000 0.810 266 A HN 0.470 nan 8.150 nan 0.000 0.446 267 E N 0.127 120.320 120.200 -0.012 0.000 2.204 267 E HA -0.141 4.208 4.350 -0.002 0.000 0.195 267 E C 2.107 178.703 176.600 -0.007 0.000 0.990 267 E CA 1.310 57.702 56.400 -0.013 0.000 0.821 267 E CB -0.073 29.607 29.700 -0.033 0.000 0.750 267 E HN 0.820 nan 8.360 nan 0.000 0.477 268 S N -0.103 115.592 115.700 -0.008 0.000 2.501 268 S HA 0.083 4.551 4.470 -0.002 0.000 0.220 268 S C 1.413 176.016 174.600 0.004 0.000 0.997 268 S CA 0.080 58.278 58.200 -0.005 0.000 0.919 268 S CB 0.275 63.470 63.200 -0.010 0.000 0.778 268 S HN -0.016 nan 8.310 nan 0.000 0.523 269 K N 1.088 121.495 120.400 0.011 0.000 2.410 269 K HA 0.333 4.652 4.320 -0.002 0.000 0.200 269 K C 1.305 177.919 176.600 0.022 0.000 1.023 269 K CA 0.526 56.824 56.287 0.018 0.000 1.149 269 K CB 0.033 32.548 32.500 0.025 0.000 0.859 269 K HN 0.561 nan 8.250 nan 0.000 0.514 270 G N 1.445 110.257 108.800 0.020 0.000 2.217 270 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.246 270 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.246 270 G C 0.310 175.228 174.900 0.030 0.000 0.990 270 G CA -0.194 44.920 45.100 0.023 0.000 0.627 270 G HN 0.299 nan 8.290 nan 0.000 0.522 271 I N 1.615 122.206 120.570 0.035 0.000 2.710 271 I HA 0.283 4.452 4.170 -0.002 0.000 0.286 271 I C 0.834 176.974 176.117 0.039 0.000 1.181 271 I CA -0.239 61.087 61.300 0.045 0.000 1.430 271 I CB 1.166 39.200 38.000 0.057 0.000 1.367 271 I HN -0.064 nan 8.210 nan 0.000 0.577 272 V N 7.362 127.304 119.914 0.046 0.000 2.383 272 V HA 0.238 4.357 4.120 -0.002 0.000 0.275 272 V C 0.103 176.220 176.094 0.038 0.000 1.036 272 V CA -0.606 61.717 62.300 0.038 0.000 0.889 272 V CB 1.214 33.067 31.823 0.051 0.000 0.985 272 V HN 0.391 nan 8.190 nan 0.000 0.459 273 V N 5.891 125.814 119.914 0.015 0.000 2.398 273 V HA 0.497 4.616 4.120 -0.002 0.000 0.286 273 V C -0.062 176.015 176.094 -0.028 0.000 1.026 273 V CA -0.539 61.773 62.300 0.021 0.000 0.868 273 V CB 1.737 33.569 31.823 0.015 0.000 0.982 273 V HN 0.602 nan 8.190 nan 0.000 0.443 274 V N 5.535 125.431 119.914 -0.030 0.000 2.495 274 V HA 0.492 4.611 4.120 -0.002 0.000 0.298 274 V C 0.055 176.133 176.094 -0.026 0.000 1.031 274 V CA -0.864 61.349 62.300 -0.145 0.000 0.871 274 V CB 2.018 33.622 31.823 -0.366 0.000 0.988 274 V HN 0.816 nan 8.190 nan 0.000 0.432 275 R N 2.530 123.008 120.500 -0.036 0.000 2.204 275 R HA 0.503 4.842 4.340 -0.002 0.000 0.341 275 R C 0.189 176.494 176.300 0.008 0.000 1.035 275 R CA 0.062 56.219 56.100 0.094 0.000 0.887 275 R CB 1.327 31.694 30.300 0.112 0.000 1.114 275 R HN 0.766 nan 8.270 nan 0.000 0.473 276 S N 1.139 116.835 115.700 -0.007 0.000 2.647 276 S HA 0.458 4.927 4.470 -0.002 0.000 0.284 276 S C -0.334 174.206 174.600 -0.100 0.000 1.134 276 S CA -0.521 57.660 58.200 -0.032 0.000 1.027 276 S CB 1.434 64.632 63.200 -0.004 0.000 1.180 276 S HN 0.417 nan 8.310 nan 0.000 0.521 277 S N -0.844 114.802 115.700 -0.091 0.000 2.513 277 S HA 0.411 4.880 4.470 -0.002 0.000 0.299 277 S C 0.670 175.185 174.600 -0.142 0.000 1.087 277 S CA -0.798 57.328 58.200 -0.123 0.000 1.012 277 S CB 1.041 64.203 63.200 -0.063 0.000 1.044 277 S HN 0.725 nan 8.310 nan 0.000 0.485 278 R N 1.964 122.337 120.500 -0.212 0.000 2.275 278 R HA 0.026 4.364 4.340 -0.002 0.000 0.199 278 R C 1.643 177.904 176.300 -0.064 0.000 0.989 278 R CA 1.439 57.429 56.100 -0.184 0.000 1.016 278 R CB -1.119 28.926 30.300 -0.424 0.000 0.918 278 R HN 0.681 nan 8.270 nan 0.000 0.473 279 T N -2.387 112.129 114.554 -0.063 0.000 2.684 279 T HA 0.002 4.350 4.350 -0.002 0.000 0.267 279 T C 1.723 176.412 174.700 -0.018 0.000 1.036 279 T CA 1.418 63.499 62.100 -0.032 0.000 1.148 279 T CB -0.340 68.508 68.868 -0.032 0.000 0.863 279 T HN 0.522 nan 8.240 nan 0.000 0.436 280 G N 0.067 108.855 108.800 -0.019 0.000 2.227 280 G HA2 0.160 4.118 3.960 -0.002 0.000 0.168 280 G HA3 0.160 4.118 3.960 -0.002 0.000 0.168 280 G C 0.216 175.105 174.900 -0.018 0.000 1.006 280 G CA 0.227 45.318 45.100 -0.014 0.000 0.684 280 G HN 1.793 nan 8.290 nan 0.000 0.489 281 S N -1.696 113.991 115.700 -0.021 0.000 2.686 281 S HA 0.779 5.248 4.470 -0.002 0.000 0.273 281 S C 0.331 174.917 174.600 -0.023 0.000 1.060 281 S CA 0.785 58.969 58.200 -0.026 0.000 0.845 281 S CB 1.292 64.467 63.200 -0.042 0.000 1.086 281 S HN 2.629 nan 8.310 nan 0.000 0.461 282 G N 0.068 108.853 108.800 -0.025 0.000 2.712 282 G HA2 0.205 4.163 3.960 -0.002 0.000 0.683 282 G HA3 0.205 4.163 3.960 -0.002 0.000 0.683 282 G C -1.172 173.733 174.900 0.008 0.000 1.320 282 G CA -0.431 44.660 45.100 -0.015 0.000 0.847 282 G HN 1.349 nan 8.290 nan 0.000 0.553 283 I N 0.033 120.613 120.570 0.017 0.000 2.395 283 I HA 0.389 4.558 4.170 -0.002 0.000 0.289 283 I C 0.898 177.035 176.117 0.034 0.000 1.023 283 I CA -0.402 60.923 61.300 0.041 0.000 1.350 283 I CB 1.702 39.734 38.000 0.054 0.000 1.409 283 I HN 0.425 nan 8.210 nan 0.000 0.507 284 V N 9.412 129.349 119.914 0.039 0.000 2.372 284 V HA 0.257 4.376 4.120 -0.002 0.000 0.261 284 V C -1.918 174.206 176.094 0.050 0.000 1.055 284 V CA -1.377 60.941 62.300 0.030 0.000 0.930 284 V CB 0.308 32.140 31.823 0.016 0.000 1.031 284 V HN 0.616 nan 8.190 nan 0.000 0.479 285 P HA 0.324 nan 4.420 nan 0.000 0.277 285 P C -2.628 174.710 177.300 0.063 0.000 1.240 285 P CA -2.000 61.140 63.100 0.066 0.000 0.798 285 P CB 0.372 32.099 31.700 0.044 0.000 0.979 286 P HA 0.101 nan 4.420 nan 0.000 0.267 286 P C -0.656 176.665 177.300 0.035 0.000 1.200 286 P CA 0.695 63.835 63.100 0.067 0.000 0.772 286 P CB 0.411 32.166 31.700 0.091 0.000 0.855 287 D N 0.741 121.153 120.400 0.019 0.000 2.936 287 D HA 0.387 5.026 4.640 -0.002 0.000 0.238 287 D C 0.339 176.638 176.300 -0.001 0.000 1.248 287 D CA -0.788 53.216 54.000 0.007 0.000 0.903 287 D CB 1.770 42.572 40.800 0.003 0.000 1.544 287 D HN 0.198 nan 8.370 nan 0.000 0.543 288 A N 2.387 125.205 122.820 -0.003 0.000 2.123 288 A HA 0.249 4.568 4.320 -0.002 0.000 0.214 288 A C 1.763 179.337 177.584 -0.016 0.000 1.152 288 A CA 1.272 53.304 52.037 -0.008 0.000 0.728 288 A CB -0.146 18.851 19.000 -0.006 0.000 0.814 288 A HN 0.572 nan 8.150 nan 0.000 0.464 289 G N -1.089 107.700 108.800 -0.017 0.000 2.551 289 G HA2 0.113 4.072 3.960 -0.002 0.000 0.216 289 G HA3 0.113 4.072 3.960 -0.002 0.000 0.216 289 G C 0.780 175.659 174.900 -0.035 0.000 1.137 289 G CA 0.025 45.110 45.100 -0.024 0.000 0.798 289 G HN 0.550 nan 8.290 nan 0.000 0.536 290 Q N 0.789 120.568 119.800 -0.035 0.000 2.230 290 Q HA 0.325 4.663 4.340 -0.002 0.000 0.253 290 Q C -2.186 173.779 176.000 -0.058 0.000 0.919 290 Q CA -2.016 53.756 55.803 -0.051 0.000 0.908 290 Q CB 2.231 30.944 28.738 -0.041 0.000 1.245 290 Q HN 0.140 nan 8.270 nan 0.000 0.437 291 P HA 0.228 nan 4.420 nan 0.000 0.277 291 P C 0.051 177.302 177.300 -0.081 0.000 1.276 291 P CA 0.159 63.209 63.100 -0.083 0.000 0.788 291 P CB 0.423 32.057 31.700 -0.110 0.000 1.114 292 G N -1.187 107.570 108.800 -0.071 0.000 2.828 292 G HA2 -0.166 3.792 3.960 -0.002 0.000 0.463 292 G HA3 -0.166 3.792 3.960 -0.002 0.000 0.463 292 G C -0.733 174.128 174.900 -0.066 0.000 1.394 292 G CA -0.479 44.582 45.100 -0.065 0.000 0.862 292 G HN 0.567 nan 8.290 nan 0.000 0.540 293 L N -1.102 120.065 121.223 -0.094 0.000 2.469 293 L HA 0.698 5.036 4.340 -0.002 0.000 0.253 293 L C 0.745 177.517 176.870 -0.163 0.000 1.143 293 L CA -1.087 53.671 54.840 -0.137 0.000 0.804 293 L CB 1.382 43.312 42.059 -0.215 0.000 1.214 293 L HN 0.489 nan 8.230 nan 0.000 0.476 294 V N 0.473 120.274 119.914 -0.188 0.000 2.448 294 V HA 0.330 4.449 4.120 -0.002 0.000 0.295 294 V C 0.616 176.552 176.094 -0.263 0.000 1.025 294 V CA -0.283 61.928 62.300 -0.150 0.000 0.859 294 V CB 1.627 33.429 31.823 -0.036 0.000 0.988 294 V HN 0.878 nan 8.190 nan 0.000 0.431 295 A N 3.276 125.982 122.820 -0.190 0.000 2.259 295 A HA 0.130 4.449 4.320 -0.002 0.000 0.208 295 A C 1.252 178.929 177.584 0.154 0.000 1.201 295 A CA 0.812 52.780 52.037 -0.116 0.000 0.824 295 A CB -0.649 18.347 19.000 -0.006 0.000 0.838 295 A HN 1.100 nan 8.150 nan 0.000 0.485 296 D N -0.568 119.866 120.400 0.058 0.000 3.927 296 D HA -0.298 4.341 4.640 -0.002 0.000 0.142 296 D C 1.189 177.562 176.300 0.123 0.000 0.830 296 D CA 2.991 57.064 54.000 0.122 0.000 1.091 296 D CB -1.195 39.706 40.800 0.169 0.000 0.495 296 D HN 0.756 nan 8.370 nan 0.000 0.489 297 S N 0.153 115.939 115.700 0.143 0.000 2.629 297 S HA 0.398 4.866 4.470 -0.002 0.000 0.236 297 S C 0.770 175.429 174.600 0.098 0.000 1.010 297 S CA -0.439 57.823 58.200 0.103 0.000 0.981 297 S CB 0.091 63.346 63.200 0.093 0.000 0.919 297 S HN 0.336 nan 8.310 nan 0.000 0.514 298 L N 3.379 124.674 121.223 0.120 0.000 2.397 298 L HA 0.407 4.745 4.340 -0.002 0.000 0.271 298 L C 0.888 177.794 176.870 0.061 0.000 1.148 298 L CA -0.411 54.467 54.840 0.063 0.000 0.825 298 L CB 1.089 43.189 42.059 0.069 0.000 1.117 298 L HN 0.379 nan 8.230 nan 0.000 0.456 299 S N 2.027 117.735 115.700 0.014 0.000 2.614 299 S HA 0.299 4.768 4.470 -0.002 0.000 0.265 299 S C -1.923 172.701 174.600 0.040 0.000 1.303 299 S CA -1.149 57.063 58.200 0.019 0.000 1.000 299 S CB 0.961 64.164 63.200 0.006 0.000 0.935 299 S HN 0.391 nan 8.310 nan 0.000 0.551 300 P HA -0.192 nan 4.420 nan 0.000 0.214 300 P C 1.749 179.090 177.300 0.068 0.000 1.169 300 P CA 2.352 65.481 63.100 0.049 0.000 0.908 300 P CB -0.405 31.319 31.700 0.039 0.000 0.791 301 A N -0.284 122.569 122.820 0.056 0.000 1.903 301 A HA -0.296 4.023 4.320 -0.002 0.000 0.219 301 A C 2.149 179.772 177.584 0.064 0.000 1.191 301 A CA 2.422 54.494 52.037 0.058 0.000 0.638 301 A CB -1.281 17.748 19.000 0.048 0.000 0.823 301 A HN 0.182 nan 8.150 nan 0.000 0.451 302 K N -0.363 120.054 120.400 0.027 0.000 2.103 302 K HA -0.046 4.273 4.320 -0.002 0.000 0.204 302 K C 2.394 179.034 176.600 0.067 0.000 1.052 302 K CA 1.297 57.578 56.287 -0.010 0.000 0.945 302 K CB -0.187 32.154 32.500 -0.265 0.000 0.722 302 K HN 0.468 nan 8.250 nan 0.000 0.443 303 S N 1.132 116.903 115.700 0.117 0.000 2.370 303 S HA -0.182 4.287 4.470 -0.002 0.000 0.226 303 S C 1.885 176.641 174.600 0.260 0.000 1.033 303 S CA 1.131 59.504 58.200 0.289 0.000 1.011 303 S CB -0.239 63.183 63.200 0.370 0.000 0.852 303 S HN 0.305 nan 8.310 nan 0.000 0.457 304 R N 0.841 121.444 120.500 0.171 0.000 2.096 304 R HA -0.129 4.209 4.340 -0.002 0.000 0.240 304 R C 2.067 178.426 176.300 0.099 0.000 1.139 304 R CA 1.589 57.769 56.100 0.134 0.000 0.952 304 R CB -0.416 29.947 30.300 0.104 0.000 0.854 304 R HN 0.315 nan 8.270 nan 0.000 0.436 305 I N 1.009 121.639 120.570 0.099 0.000 2.163 305 I HA -0.284 3.885 4.170 -0.002 0.000 0.243 305 I C 2.457 178.496 176.117 -0.130 0.000 1.085 305 I CA 0.988 62.322 61.300 0.056 0.000 1.347 305 I CB -1.166 36.930 38.000 0.160 0.000 1.044 305 I HN 0.295 nan 8.210 nan 0.000 0.408 306 L N 0.663 121.817 121.223 -0.115 0.000 2.056 306 L HA -0.168 4.171 4.340 -0.002 0.000 0.207 306 L C 2.327 179.038 176.870 -0.265 0.000 1.078 306 L CA 1.556 56.174 54.840 -0.370 0.000 0.749 306 L CB -0.827 40.954 42.059 -0.463 0.000 0.901 306 L HN 0.103 nan 8.230 nan 0.000 0.433 307 L N -0.032 121.212 121.223 0.035 0.000 2.017 307 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 307 L C 2.622 179.513 176.870 0.036 0.000 1.073 307 L CA 2.572 57.516 54.840 0.174 0.000 0.745 307 L CB -0.740 41.473 42.059 0.257 0.000 0.894 307 L HN 0.596 nan 8.230 nan 0.000 0.432 308 M N -2.351 117.242 119.600 -0.011 0.000 2.296 308 M HA -0.166 4.312 4.480 -0.002 0.000 0.265 308 M C 1.882 178.107 176.300 -0.125 0.000 1.064 308 M CA 1.882 57.166 55.300 -0.028 0.000 1.109 308 M CB -0.511 32.097 32.600 0.014 0.000 1.396 308 M HN 0.278 nan 8.290 nan 0.000 0.430 309 L N 0.712 121.742 121.223 -0.320 0.000 2.209 309 L HA 0.083 4.422 4.340 -0.002 0.000 0.207 309 L C 3.018 179.633 176.870 -0.425 0.000 1.094 309 L CA 0.723 55.242 54.840 -0.534 0.000 0.790 309 L CB -0.721 40.718 42.059 -1.032 0.000 0.932 309 L HN 0.441 nan 8.230 nan 0.000 0.447 310 A N -0.062 122.566 122.820 -0.320 0.000 1.969 310 A HA -0.105 4.213 4.320 -0.002 0.000 0.218 310 A C 2.109 179.807 177.584 0.189 0.000 1.169 310 A CA 1.094 53.219 52.037 0.147 0.000 0.635 310 A CB -0.565 18.638 19.000 0.339 0.000 0.810 310 A HN 0.363 nan 8.150 nan 0.000 0.445 311 L N 0.480 121.755 121.223 0.086 0.000 2.622 311 L HA -0.069 4.270 4.340 -0.002 0.000 0.233 311 L C 2.547 179.458 176.870 0.069 0.000 1.156 311 L CA 1.202 56.094 54.840 0.086 0.000 0.866 311 L CB -0.279 41.820 42.059 0.067 0.000 0.980 311 L HN 0.691 nan 8.230 nan 0.000 0.448 312 T N -4.234 110.356 114.554 0.060 0.000 3.035 312 T HA -0.085 4.264 4.350 -0.002 0.000 0.259 312 T C 1.840 176.589 174.700 0.083 0.000 1.078 312 T CA 0.485 62.619 62.100 0.057 0.000 1.132 312 T CB 0.228 69.115 68.868 0.032 0.000 0.900 312 T HN -0.008 nan 8.240 nan 0.000 0.480 313 K N 1.247 121.726 120.400 0.131 0.000 2.190 313 K HA 0.290 4.609 4.320 -0.002 0.000 0.202 313 K C 0.802 177.479 176.600 0.128 0.000 1.045 313 K CA 0.722 57.088 56.287 0.132 0.000 0.976 313 K CB 0.119 32.715 32.500 0.161 0.000 0.849 313 K HN 0.372 nan 8.250 nan 0.000 0.468 314 T N -1.703 112.947 114.554 0.160 0.000 2.883 314 T HA 0.400 4.749 4.350 -0.002 0.000 0.301 314 T C -0.502 174.257 174.700 0.099 0.000 1.158 314 T CA -0.563 61.607 62.100 0.117 0.000 1.007 314 T CB 1.675 70.608 68.868 0.107 0.000 1.186 314 T HN 0.147 nan 8.240 nan 0.000 0.499 315 T N 1.281 115.874 114.554 0.065 0.000 3.085 315 T HA 0.275 4.624 4.350 -0.002 0.000 0.264 315 T C 0.524 175.246 174.700 0.037 0.000 1.019 315 T CA -0.478 61.654 62.100 0.054 0.000 0.910 315 T CB -0.185 68.709 68.868 0.043 0.000 1.059 315 T HN 0.487 nan 8.240 nan 0.000 0.542 316 N N 2.723 121.438 118.700 0.026 0.000 2.411 316 N HA 0.154 4.893 4.740 -0.002 0.000 0.259 316 N C -2.079 173.428 175.510 -0.005 0.000 1.103 316 N CA -1.883 51.170 53.050 0.004 0.000 0.954 316 N CB 1.968 40.449 38.487 -0.011 0.000 1.085 316 N HN -0.066 nan 8.380 nan 0.000 0.485 317 P HA -0.083 nan 4.420 nan 0.000 0.215 317 P C 0.784 178.078 177.300 -0.009 0.000 1.153 317 P CA 1.296 64.395 63.100 -0.002 0.000 0.853 317 P CB 0.224 31.922 31.700 -0.004 0.000 0.788 318 A N -0.785 122.027 122.820 -0.014 0.000 1.969 318 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 318 A C 2.262 179.823 177.584 -0.038 0.000 1.169 318 A CA 1.530 53.561 52.037 -0.010 0.000 0.635 318 A CB -1.563 17.432 19.000 -0.008 0.000 0.810 318 A HN 0.042 nan 8.150 nan 0.000 0.445 319 V N 0.070 119.925 119.914 -0.097 0.000 2.379 319 V HA -0.204 3.915 4.120 -0.002 0.000 0.245 319 V C 2.345 178.206 176.094 -0.388 0.000 1.044 319 V CA 1.813 63.962 62.300 -0.251 0.000 1.036 319 V CB -0.668 30.989 31.823 -0.276 0.000 0.664 319 V HN 0.561 nan 8.190 nan 0.000 0.453 320 I N -0.080 120.387 120.570 -0.172 0.000 2.394 320 I HA -0.251 3.917 4.170 -0.002 0.000 0.251 320 I C 2.596 178.833 176.117 0.199 0.000 1.136 320 I CA 1.290 62.618 61.300 0.047 0.000 1.425 320 I CB -0.301 37.789 38.000 0.150 0.000 1.079 320 I HN 0.317 nan 8.210 nan 0.000 0.425 321 Q N 1.186 121.038 119.800 0.087 0.000 2.124 321 Q HA -0.225 4.114 4.340 -0.002 0.000 0.202 321 Q C 1.555 177.686 176.000 0.217 0.000 0.977 321 Q CA 1.871 57.736 55.803 0.103 0.000 0.850 321 Q CB -0.059 28.733 28.738 0.091 0.000 0.901 321 Q HN 0.422 nan 8.270 nan 0.000 0.429 322 D N -1.218 119.294 120.400 0.186 0.000 2.123 322 D HA -0.130 4.508 4.640 -0.002 0.000 0.200 322 D C 1.520 178.042 176.300 0.369 0.000 0.976 322 D CA 1.133 55.283 54.000 0.250 0.000 0.831 322 D CB -0.363 40.500 40.800 0.104 0.000 0.974 322 D HN 0.428 nan 8.370 nan 0.000 0.469 323 Y N -0.389 120.104 120.300 0.321 0.000 2.114 323 Y HA -0.271 4.277 4.550 -0.002 0.000 0.282 323 Y C 2.241 178.347 175.900 0.343 0.000 1.165 323 Y CA 0.355 58.687 58.100 0.386 0.000 1.148 323 Y CB -0.351 38.248 38.460 0.232 0.000 0.972 323 Y HN -0.062 nan 8.280 nan 0.000 0.504 324 F N -0.532 119.607 119.950 0.315 0.000 2.126 324 F HA -0.275 4.250 4.527 -0.003 0.000 0.299 324 F C 2.491 178.353 175.800 0.103 0.000 1.096 324 F CA 1.591 59.677 58.000 0.144 0.000 1.255 324 F CB -0.561 38.419 39.000 -0.033 0.000 0.997 324 F HN 0.200 nan 8.300 nan 0.000 0.479 325 H N -1.351 117.939 119.070 0.366 0.000 2.457 325 H HA 0.084 4.638 4.556 -0.002 0.000 0.294 325 H C 2.090 177.534 175.328 0.194 0.000 1.064 325 H CA 1.253 57.444 56.048 0.239 0.000 1.330 325 H CB -0.259 29.608 29.762 0.174 0.000 1.395 325 H HN 0.303 nan 8.280 nan 0.000 0.541 326 A N -0.475 122.538 122.820 0.321 0.000 2.140 326 A HA 0.145 4.463 4.320 -0.002 0.000 0.209 326 A C 0.343 177.924 177.584 -0.005 0.000 1.181 326 A CA -0.116 52.002 52.037 0.136 0.000 0.824 326 A CB 0.179 19.226 19.000 0.077 0.000 0.879 326 A HN 0.106 nan 8.150 nan 0.000 0.480 327 Y N 0.000 120.391 120.300 0.152 0.000 2.660 327 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 327 Y CA 0.000 58.180 58.100 0.134 0.000 1.940 327 Y CB 0.000 38.525 38.460 0.108 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758