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 3ofq_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 L N -0.241 120.982 121.223 -0.000 0.000 2.265 3 L HA 0.384 4.724 4.340 -0.000 0.000 0.195 3 L C 1.466 178.336 176.870 -0.000 0.000 1.083 3 L CA 1.427 56.267 54.840 -0.000 0.000 0.798 3 L CB -1.193 40.865 42.059 -0.000 0.000 0.989 3 L HN 0.487 nan 8.230 nan 0.000 0.472 4 N N 0.072 118.771 118.700 -0.000 0.000 1.409 4 N HA -0.345 4.395 4.740 -0.000 0.000 0.113 4 N C 0.166 175.676 175.510 -0.000 0.000 0.398 4 N CA 3.208 56.258 53.050 -0.000 0.000 0.788 4 N CB -0.671 37.816 38.487 -0.000 0.000 0.637 4 N HN 0.748 nan 8.380 nan 0.000 1.398 5 T N 0.325 114.879 114.554 -0.000 0.000 4.622 5 T HA 0.313 4.663 4.350 -0.000 0.000 0.223 5 T C 0.040 174.740 174.700 -0.000 0.000 0.939 5 T CA 0.202 62.301 62.100 -0.000 0.000 1.070 5 T CB -0.484 68.384 68.868 -0.000 0.000 1.391 5 T HN 0.245 nan 8.240 nan 0.000 1.063 6 L N 2.484 123.707 121.223 -0.000 0.000 2.529 6 L HA 0.437 4.777 4.340 -0.000 0.000 0.260 6 L C -0.162 176.708 176.870 -0.000 0.000 0.997 6 L CA -0.379 54.461 54.840 -0.000 0.000 0.885 6 L CB 1.333 43.392 42.059 -0.000 0.000 1.185 6 L HN 0.678 nan 8.230 nan 0.000 0.442 7 S N 4.306 120.006 115.700 -0.000 0.000 2.739 7 S HA 0.827 5.297 4.470 -0.000 0.000 0.306 7 S C -2.438 172.161 174.600 -0.000 0.000 1.115 7 S CA -0.928 57.271 58.200 -0.000 0.000 0.985 7 S CB 1.633 64.833 63.200 -0.000 0.000 1.133 7 S HN 0.528 nan 8.310 nan 0.000 0.541 8 P HA 0.537 nan 4.420 nan 0.000 0.284 8 P C -0.423 176.877 177.300 -0.000 0.000 1.287 8 P CA -0.576 62.524 63.100 -0.001 0.000 0.824 8 P CB 0.639 32.339 31.700 -0.001 0.000 1.180 9 A N 0.368 123.188 122.820 -0.000 0.000 2.615 9 A HA -0.053 4.267 4.320 -0.000 0.000 0.230 9 A C 0.557 178.140 177.584 -0.000 0.000 1.062 9 A CA 0.143 52.179 52.037 -0.000 0.000 0.758 9 A CB -0.591 18.409 19.000 -0.000 0.000 0.995 9 A HN 0.671 nan 8.150 nan 0.000 0.511 10 E N 0.847 121.046 120.200 -0.000 0.000 2.360 10 E HA 0.366 4.716 4.350 -0.000 0.000 0.269 10 E C 1.218 177.818 176.600 -0.000 0.000 1.022 10 E CA 0.541 56.941 56.400 -0.000 0.000 0.887 10 E CB 0.226 29.925 29.700 -0.000 0.000 0.990 10 E HN 1.399 nan 8.360 nan 0.000 0.426 11 G N 3.299 112.098 108.800 -0.000 0.000 2.449 11 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.304 11 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.304 11 G C 0.692 175.592 174.900 -0.001 0.000 0.962 11 G CA 1.081 46.180 45.100 -0.001 0.000 0.943 11 G HN 0.596 nan 8.290 nan 0.000 0.514 12 S N -1.999 113.701 115.700 -0.001 0.000 2.486 12 S HA 0.289 4.759 4.470 -0.000 0.000 0.220 12 S C 1.001 175.601 174.600 -0.001 0.000 1.011 12 S CA 0.348 58.547 58.200 -0.001 0.000 0.921 12 S CB 0.713 63.913 63.200 -0.001 0.000 0.785 12 S HN 0.308 nan 8.310 nan 0.000 0.517 13 K N 1.540 121.939 120.400 -0.001 0.000 2.098 13 K HA 0.483 4.803 4.320 -0.000 0.000 0.258 13 K C -0.055 176.544 176.600 -0.001 0.000 0.973 13 K CA -0.426 55.860 56.287 -0.001 0.000 0.898 13 K CB 0.824 33.324 32.500 -0.001 0.000 1.057 13 K HN -0.049 nan 8.250 nan 0.000 0.447 14 K N 0.599 120.998 120.400 -0.001 0.000 2.706 14 K HA 0.255 4.575 4.320 -0.000 0.000 0.203 14 K C -0.527 176.072 176.600 -0.001 0.000 1.102 14 K CA -0.238 56.048 56.287 -0.001 0.000 1.058 14 K CB 0.437 32.936 32.500 -0.001 0.000 0.779 14 K HN 0.840 nan 8.250 nan 0.000 0.483 15 A N 0.002 122.821 122.820 -0.001 0.000 5.228 15 A HA -0.098 4.222 4.320 -0.000 0.000 0.518 15 A C 0.325 177.908 177.584 -0.002 0.000 1.331 15 A CA 0.675 52.711 52.037 -0.002 0.000 0.942 15 A CB -1.061 17.938 19.000 -0.002 0.000 2.757 15 A HN 0.395 nan 8.150 nan 0.000 0.505 16 G N 0.257 109.056 108.800 -0.002 0.000 2.416 16 G HA2 0.638 4.598 3.960 -0.000 0.000 0.324 16 G HA3 0.638 4.598 3.960 -0.000 0.000 0.324 16 G C -0.072 174.826 174.900 -0.003 0.000 1.194 16 G CA -0.194 44.904 45.100 -0.003 0.000 0.922 16 G HN 1.301 nan 8.290 nan 0.000 0.467 17 K N 2.866 123.263 120.400 -0.003 0.000 2.466 17 K HA 0.054 4.374 4.320 -0.000 0.000 0.278 17 K C 0.792 177.389 176.600 -0.004 0.000 1.048 17 K CA -0.187 56.098 56.287 -0.004 0.000 1.088 17 K CB 1.139 33.636 32.500 -0.005 0.000 0.884 17 K HN 0.361 nan 8.250 nan 0.000 0.478 18 R N 1.826 122.323 120.500 -0.004 0.000 2.078 18 R HA -0.017 4.323 4.340 -0.000 0.000 0.224 18 R C 0.568 176.865 176.300 -0.005 0.000 1.149 18 R CA 0.654 56.752 56.100 -0.004 0.000 0.916 18 R CB -1.151 29.147 30.300 -0.003 0.000 0.821 18 R HN 0.820 nan 8.270 nan 0.000 0.434 19 L N -1.173 120.047 121.223 -0.006 0.000 1.152 19 L HA -0.157 4.183 4.340 -0.000 0.000 0.395 19 L C -0.014 176.851 176.870 -0.008 0.000 1.003 19 L CA 0.951 55.786 54.840 -0.008 0.000 1.222 19 L CB -0.511 41.543 42.059 -0.009 0.000 0.742 19 L HN 0.710 nan 8.230 nan 0.000 0.402 20 G N 3.734 112.528 108.800 -0.010 0.000 2.326 20 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.286 20 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.286 20 G C -0.017 174.879 174.900 -0.005 0.000 1.096 20 G CA 0.617 45.712 45.100 -0.009 0.000 1.003 20 G HN 1.918 nan 8.290 nan 0.000 0.503 21 R N -1.075 119.422 120.500 -0.004 0.000 2.792 21 R HA 0.591 4.931 4.340 -0.000 0.000 0.285 21 R C 0.345 176.644 176.300 -0.001 0.000 1.207 21 R CA -0.211 55.888 56.100 -0.002 0.000 1.091 21 R CB 0.770 31.069 30.300 -0.002 0.000 1.263 21 R HN 1.993 nan 8.270 nan 0.000 0.403 22 G N 2.077 110.877 108.800 0.000 0.000 2.712 22 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 22 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 22 G C 0.029 174.930 174.900 0.002 0.000 1.321 22 G CA -0.216 44.885 45.100 0.001 0.000 0.813 22 G HN 0.401 nan 8.290 nan 0.000 0.599 23 I N 1.832 122.404 120.570 0.003 0.000 2.270 23 I HA 0.161 4.331 4.170 -0.000 0.000 0.239 23 I C 3.147 179.266 176.117 0.003 0.000 1.080 23 I CA 2.294 63.596 61.300 0.004 0.000 1.383 23 I CB -1.149 36.855 38.000 0.006 0.000 1.097 23 I HN 0.916 nan 8.210 nan 0.000 0.420 24 G N 0.521 109.322 108.800 0.003 0.000 2.505 24 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.220 24 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.220 24 G C 1.783 176.684 174.900 0.001 0.000 1.145 24 G CA 1.636 46.737 45.100 0.002 0.000 0.761 24 G HN 0.515 nan 8.290 nan 0.000 0.571 25 S N -0.003 115.697 115.700 0.000 0.000 2.440 25 S HA 0.152 4.622 4.470 -0.000 0.000 0.240 25 S C 2.031 176.630 174.600 -0.002 0.000 1.014 25 S CA 1.309 59.508 58.200 -0.001 0.000 0.980 25 S CB -0.653 62.546 63.200 -0.002 0.000 0.775 25 S HN 1.831 nan 8.310 nan 0.000 0.499 26 G N 0.268 109.068 108.800 -0.001 0.000 2.147 26 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.244 26 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.244 26 G C 0.314 175.211 174.900 -0.005 0.000 1.005 26 G CA 0.523 45.622 45.100 -0.002 0.000 0.713 26 G HN 0.595 nan 8.290 nan 0.000 0.515 27 L N -1.282 119.937 121.223 -0.007 0.000 2.627 27 L HA 0.345 4.685 4.340 -0.000 0.000 0.253 27 L C 1.936 178.797 176.870 -0.014 0.000 1.042 27 L CA 0.193 55.026 54.840 -0.012 0.000 1.110 27 L CB -0.423 41.629 42.059 -0.011 0.000 2.151 27 L HN 0.380 nan 8.230 nan 0.000 0.539 28 G N 1.224 110.019 108.800 -0.009 0.000 2.614 28 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.229 28 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.229 28 G C 0.320 175.214 174.900 -0.010 0.000 1.232 28 G CA 0.531 45.627 45.100 -0.008 0.000 0.857 28 G HN 0.366 nan 8.290 nan 0.000 0.560 29 K N 0.003 120.397 120.400 -0.009 0.000 3.851 29 K HA -0.192 4.128 4.320 -0.000 0.000 0.284 29 K C 0.018 176.597 176.600 -0.035 0.000 1.048 29 K CA 1.125 57.406 56.287 -0.009 0.000 0.862 29 K CB -1.898 30.606 32.500 0.006 0.000 1.439 29 K HN 2.714 nan 8.250 nan 0.000 0.446 30 T N -2.506 112.025 114.554 -0.040 0.000 0.787 30 T HA -0.073 4.277 4.350 -0.000 0.000 0.750 30 T C 0.296 174.960 174.700 -0.059 0.000 0.987 30 T CA 0.421 62.482 62.100 -0.065 0.000 3.957 30 T CB -1.258 67.532 68.868 -0.130 0.000 2.240 30 T HN 1.088 nan 8.240 nan 0.000 0.395 31 G N 2.455 111.229 108.800 -0.043 0.000 2.852 31 G HA2 0.568 4.528 3.960 -0.000 0.000 0.280 31 G HA3 0.568 4.528 3.960 -0.000 0.000 0.280 31 G C 1.387 176.264 174.900 -0.038 0.000 0.731 31 G CA 0.211 45.291 45.100 -0.034 0.000 2.037 31 G HN 2.498 nan 8.290 nan 0.000 0.560 32 G N 1.190 109.963 108.800 -0.046 0.000 2.386 32 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.295 32 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.295 32 G C 0.873 175.742 174.900 -0.051 0.000 0.979 32 G CA 0.464 45.538 45.100 -0.045 0.000 1.193 32 G HN 0.719 nan 8.290 nan 0.000 0.508 33 R N -0.962 119.490 120.500 -0.080 0.000 2.492 33 R HA 0.417 4.757 4.340 -0.000 0.000 0.219 33 R C 1.866 178.096 176.300 -0.116 0.000 0.886 33 R CA 0.792 56.845 56.100 -0.078 0.000 1.003 33 R CB 0.546 30.805 30.300 -0.068 0.000 1.345 33 R HN 1.440 nan 8.270 nan 0.000 0.631 34 G N 0.838 109.504 108.800 -0.224 0.000 2.669 34 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.250 34 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.250 34 G C -0.855 173.605 174.900 -0.733 0.000 1.247 34 G CA -0.056 44.818 45.100 -0.377 0.000 0.958 34 G HN 0.438 nan 8.290 nan 0.000 0.559 35 H N 0.140 119.212 119.070 0.003 0.000 2.996 35 H HA 0.677 5.233 4.556 -0.000 0.000 0.368 35 H C 0.347 175.677 175.328 0.004 0.000 1.185 35 H CA -0.190 55.860 56.048 0.004 0.000 1.160 35 H CB 1.798 31.562 29.762 0.003 0.000 1.820 35 H HN 0.963 nan 8.280 nan 0.000 0.547 36 K N 0.326 120.798 120.400 0.120 0.000 1.682 36 K HA -0.091 4.229 4.320 -0.000 0.000 0.585 36 K C 0.768 177.396 176.600 0.048 0.000 1.828 36 K CA 1.203 57.534 56.287 0.073 0.000 0.967 36 K CB -0.991 31.552 32.500 0.071 0.000 1.624 36 K HN 1.256 nan 8.250 nan 0.000 0.656 37 G N -0.164 108.660 108.800 0.039 0.000 2.749 37 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.242 37 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.242 37 G C 0.229 175.145 174.900 0.027 0.000 1.364 37 G CA 0.923 46.042 45.100 0.031 0.000 0.888 37 G HN 0.741 nan 8.290 nan 0.000 0.566 38 Q N -0.807 119.009 119.800 0.027 0.000 2.373 38 Q HA 0.151 4.491 4.340 -0.000 0.000 0.210 38 Q C 1.841 177.854 176.000 0.022 0.000 0.913 38 Q CA 0.697 56.517 55.803 0.027 0.000 0.911 38 Q CB -0.072 28.688 28.738 0.037 0.000 1.040 38 Q HN 0.519 nan 8.270 nan 0.000 0.521 39 K N 0.517 120.928 120.400 0.019 0.000 2.706 39 K HA 0.034 4.354 4.320 -0.000 0.000 0.217 39 K C 0.795 177.397 176.600 0.003 0.000 1.019 39 K CA 0.564 56.859 56.287 0.012 0.000 1.181 39 K CB 0.449 32.955 32.500 0.010 0.000 0.940 39 K HN 0.220 nan 8.250 nan 0.000 0.491 40 S N -1.050 114.652 115.700 0.004 0.000 3.325 40 S HA 0.137 4.607 4.470 -0.000 0.000 0.254 40 S C 0.587 175.186 174.600 -0.001 0.000 1.084 40 S CA -0.655 57.542 58.200 -0.005 0.000 0.786 40 S CB 0.211 63.406 63.200 -0.008 0.000 0.849 40 S HN 0.060 nan 8.310 nan 0.000 0.483 41 R N 2.879 123.383 120.500 0.006 0.000 2.705 41 R HA 0.089 4.429 4.340 -0.000 0.000 0.264 41 R C 0.457 176.760 176.300 0.005 0.000 0.988 41 R CA 0.276 56.380 56.100 0.008 0.000 1.103 41 R CB -0.664 29.643 30.300 0.012 0.000 0.950 41 R HN 0.511 nan 8.270 nan 0.000 0.427 42 S N 1.197 116.899 115.700 0.004 0.000 2.780 42 S HA 0.161 4.631 4.470 -0.000 0.000 0.339 42 S C 0.529 175.132 174.600 0.004 0.000 1.183 42 S CA 0.789 58.991 58.200 0.003 0.000 1.358 42 S CB -0.997 62.205 63.200 0.003 0.000 1.167 42 S HN 0.864 nan 8.310 nan 0.000 0.556 43 G N 3.611 112.414 108.800 0.004 0.000 2.636 43 G HA2 0.069 4.029 3.960 -0.000 0.000 0.261 43 G HA3 0.069 4.029 3.960 -0.000 0.000 0.261 43 G C 0.068 174.974 174.900 0.010 0.000 1.018 43 G CA -0.287 44.816 45.100 0.006 0.000 1.308 43 G HN 1.340 nan 8.290 nan 0.000 0.514 44 G N -0.202 108.605 108.800 0.012 0.000 2.739 44 G HA2 1.038 4.998 3.960 -0.000 0.000 0.291 44 G HA3 1.038 4.998 3.960 -0.000 0.000 0.291 44 G C 0.038 174.952 174.900 0.023 0.000 1.478 44 G CA 0.368 45.479 45.100 0.018 0.000 1.062 44 G HN 2.183 nan 8.290 nan 0.000 0.532 45 G N -0.126 108.694 108.800 0.034 0.000 2.351 45 G HA2 0.547 4.507 3.960 -0.000 0.000 0.296 45 G HA3 0.547 4.507 3.960 -0.000 0.000 0.296 45 G C -0.340 174.598 174.900 0.064 0.000 1.685 45 G CA 0.137 45.264 45.100 0.045 0.000 0.936 45 G HN 1.790 nan 8.290 nan 0.000 0.714 46 V N -0.187 119.788 119.914 0.101 0.000 3.385 46 V HA 0.865 4.985 4.120 -0.000 0.000 0.301 46 V C 0.768 176.933 176.094 0.119 0.000 1.082 46 V CA -0.526 61.867 62.300 0.154 0.000 1.085 46 V CB 0.659 32.683 31.823 0.335 0.000 1.152 46 V HN 1.184 nan 8.190 nan 0.000 0.465 47 R N 0.979 121.551 120.500 0.120 0.000 2.577 47 R HA 0.502 4.842 4.340 -0.000 0.000 0.269 47 R C -0.009 176.349 176.300 0.098 0.000 1.084 47 R CA -0.815 55.330 56.100 0.075 0.000 1.163 47 R CB -0.008 30.309 30.300 0.029 0.000 1.100 47 R HN 0.823 nan 8.270 nan 0.000 0.547 48 R N 0.940 121.469 120.500 0.048 0.000 2.561 48 R HA 0.259 4.599 4.340 -0.000 0.000 0.347 48 R C 0.283 176.612 176.300 0.048 0.000 0.916 48 R CA 0.487 56.607 56.100 0.033 0.000 1.063 48 R CB -0.541 29.753 30.300 -0.009 0.000 0.916 48 R HN 1.015 nan 8.270 nan 0.000 0.410 49 G N 2.092 110.959 108.800 0.112 0.000 2.154 49 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.186 49 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.186 49 G C -0.240 174.893 174.900 0.388 0.000 1.000 49 G CA -0.505 44.716 45.100 0.202 0.000 0.664 49 G HN 0.606 nan 8.290 nan 0.000 0.513 50 F N 0.858 120.873 119.950 0.109 0.000 2.403 50 F HA 0.646 5.173 4.527 -0.000 0.000 0.326 50 F C 0.910 176.746 175.800 0.060 0.000 1.081 50 F CA -0.628 57.425 58.000 0.087 0.000 1.041 50 F CB 1.093 40.127 39.000 0.058 0.000 1.234 50 F HN 0.068 nan 8.300 nan 0.000 0.503 51 E N 2.121 121.927 120.200 -0.656 0.000 2.948 51 E HA 0.222 4.572 4.350 -0.000 0.000 0.186 51 E C 0.436 176.628 176.600 -0.679 0.000 0.951 51 E CA 0.360 56.468 56.400 -0.487 0.000 1.308 51 E CB 1.222 30.819 29.700 -0.171 0.000 1.037 51 E HN 0.996 nan 8.360 nan 0.000 0.469 52 G N 0.338 108.324 108.800 -1.356 0.000 2.201 52 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.212 52 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.212 52 G C 0.903 175.587 174.900 -0.359 0.000 0.994 52 G CA -0.115 44.548 45.100 -0.728 0.000 0.644 52 G HN 0.823 nan 8.290 nan 0.000 0.508 53 G N -0.823 107.823 108.800 -0.257 0.000 2.380 53 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.197 53 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.197 53 G C 0.277 175.289 174.900 0.186 0.000 1.001 53 G CA 0.934 46.246 45.100 0.354 0.000 0.668 53 G HN 1.298 nan 8.290 nan 0.000 0.483 54 Q N 0.893 120.700 119.800 0.012 0.000 2.283 54 Q HA 0.359 4.699 4.340 -0.000 0.000 0.301 54 Q C 0.790 176.806 176.000 0.026 0.000 1.063 54 Q CA -0.218 55.583 55.803 -0.005 0.000 0.952 54 Q CB 0.241 28.943 28.738 -0.060 0.000 1.166 54 Q HN 0.395 nan 8.270 nan 0.000 0.381 55 M N 7.678 127.277 119.600 -0.002 0.000 2.504 55 M HA 0.055 4.535 4.480 -0.000 0.000 0.378 55 M C -2.277 173.966 176.300 -0.095 0.000 1.706 55 M CA -1.017 54.255 55.300 -0.046 0.000 1.036 55 M CB 0.352 32.921 32.600 -0.053 0.000 2.129 55 M HN 0.376 nan 8.290 nan 0.000 0.474 56 P HA -0.044 nan 4.420 nan 0.000 0.269 56 P C 0.693 177.845 177.300 -0.246 0.000 1.217 56 P CA -0.377 62.584 63.100 -0.231 0.000 0.783 56 P CB 0.449 31.799 31.700 -0.583 0.000 0.898 57 L N 3.638 124.824 121.223 -0.061 0.000 1.965 57 L HA -0.260 4.080 4.340 -0.000 0.000 0.226 57 L C 2.318 179.179 176.870 -0.015 0.000 1.083 57 L CA 2.083 56.928 54.840 0.007 0.000 0.790 57 L CB -1.974 40.142 42.059 0.096 0.000 0.898 57 L HN 0.545 nan 8.230 nan 0.000 0.439 58 Y N -1.633 118.675 120.300 0.015 0.000 2.446 58 Y HA -0.191 4.359 4.550 0.000 0.000 0.287 58 Y C 2.290 178.191 175.900 0.002 0.000 1.159 58 Y CA 1.192 59.293 58.100 0.002 0.000 1.297 58 Y CB -0.798 37.661 38.460 -0.001 0.000 0.974 58 Y HN 0.169 nan 8.280 nan 0.000 0.557 59 R N 0.840 121.070 120.500 -0.449 0.000 2.105 59 R HA 0.082 4.422 4.340 -0.000 0.000 0.214 59 R C 2.313 178.531 176.300 -0.136 0.000 1.091 59 R CA 0.945 56.868 56.100 -0.294 0.000 1.007 59 R CB -0.119 29.950 30.300 -0.385 0.000 0.912 59 R HN 0.504 nan 8.270 nan 0.000 0.450 60 R N 0.116 120.545 120.500 -0.119 0.000 2.280 60 R HA 0.065 4.405 4.340 -0.000 0.000 0.207 60 R C -0.053 176.234 176.300 -0.022 0.000 1.043 60 R CA 0.594 56.660 56.100 -0.057 0.000 1.006 60 R CB -0.091 30.181 30.300 -0.046 0.000 0.885 60 R HN -0.078 nan 8.270 nan 0.000 0.467 61 L N 2.599 123.815 121.223 -0.012 0.000 2.317 61 L HA 0.465 4.805 4.340 -0.000 0.000 0.281 61 L C -1.927 174.953 176.870 0.017 0.000 1.024 61 L CA -2.735 52.116 54.840 0.019 0.000 0.810 61 L CB 1.493 43.577 42.059 0.041 0.000 1.240 61 L HN 0.021 nan 8.230 nan 0.000 0.427 62 P HA 0.267 nan 4.420 nan 0.000 0.279 62 P C -1.562 175.735 177.300 -0.004 0.000 1.282 62 P CA -0.658 62.457 63.100 0.025 0.000 0.788 62 P CB 0.651 32.382 31.700 0.053 0.000 1.139 63 K N 0.294 120.680 120.400 -0.024 0.000 2.572 63 K HA 0.332 4.652 4.320 -0.000 0.000 0.244 63 K C -0.097 176.455 176.600 -0.080 0.000 0.965 63 K CA -0.639 55.567 56.287 -0.135 0.000 0.943 63 K CB 0.188 32.626 32.500 -0.103 0.000 1.154 63 K HN 0.283 nan 8.250 nan 0.000 0.447 64 F N 0.693 120.672 119.950 0.047 0.000 2.726 64 F HA 0.284 4.811 4.527 -0.000 0.000 0.296 64 F C 0.677 176.528 175.800 0.084 0.000 1.250 64 F CA -1.104 56.929 58.000 0.054 0.000 1.434 64 F CB -0.784 38.245 39.000 0.049 0.000 1.043 64 F HN 0.569 nan 8.300 nan 0.000 0.508 65 G N 0.888 109.710 108.800 0.037 0.000 2.760 65 G HA2 0.223 4.183 3.960 -0.000 0.000 0.236 65 G HA3 0.223 4.183 3.960 -0.000 0.000 0.236 65 G C -1.176 173.906 174.900 0.303 0.000 1.243 65 G CA 0.333 45.483 45.100 0.085 0.000 0.850 65 G HN 0.772 nan 8.290 nan 0.000 0.595 66 F N -0.254 119.729 119.950 0.055 0.000 2.553 66 F HA 0.258 4.785 4.527 -0.000 0.000 0.291 66 F C -0.321 175.510 175.800 0.051 0.000 0.953 66 F CA -0.390 57.642 58.000 0.053 0.000 0.888 66 F CB -0.280 38.760 39.000 0.066 0.000 1.546 66 F HN 1.026 nan 8.300 nan 0.000 0.546 67 T N 2.800 116.994 114.554 -0.600 0.000 2.867 67 T HA 0.610 4.960 4.350 -0.000 0.000 0.282 67 T C 0.871 174.991 174.700 -0.965 0.000 1.000 67 T CA 0.180 61.914 62.100 -0.611 0.000 1.042 67 T CB 1.735 70.448 68.868 -0.258 0.000 0.973 67 T HN 0.729 nan 8.240 nan 0.000 0.465 68 S N 2.761 118.087 115.700 -0.623 0.000 2.378 68 S HA -0.096 4.374 4.470 -0.000 0.000 0.221 68 S C 1.487 175.937 174.600 -0.251 0.000 1.037 68 S CA 0.869 58.813 58.200 -0.426 0.000 1.069 68 S CB -0.576 62.492 63.200 -0.219 0.000 1.006 68 S HN 0.872 nan 8.310 nan 0.000 0.423 69 R N -0.265 120.132 120.500 -0.171 0.000 2.977 69 R HA -0.078 4.262 4.340 -0.000 0.000 0.441 69 R C 0.323 176.584 176.300 -0.065 0.000 0.457 69 R CA 1.526 57.573 56.100 -0.088 0.000 1.432 69 R CB -1.312 28.960 30.300 -0.045 0.000 2.015 69 R HN 0.517 nan 8.270 nan 0.000 0.316 70 K N -0.152 120.193 120.400 -0.092 0.000 2.896 70 K HA 0.473 4.793 4.320 -0.000 0.000 0.210 70 K C 0.344 176.871 176.600 -0.121 0.000 1.116 70 K CA 0.747 56.966 56.287 -0.114 0.000 1.050 70 K CB 0.628 33.023 32.500 -0.175 0.000 0.812 70 K HN 0.230 nan 8.250 nan 0.000 0.462 71 A N -0.632 122.141 122.820 -0.079 0.000 2.653 71 A HA 0.332 4.652 4.320 -0.000 0.000 0.248 71 A C 1.242 178.809 177.584 -0.028 0.000 1.211 71 A CA 0.260 52.263 52.037 -0.056 0.000 0.991 71 A CB 0.457 19.418 19.000 -0.065 0.000 1.252 71 A HN 0.252 nan 8.150 nan 0.000 0.593 72 A N 0.415 123.220 122.820 -0.026 0.000 2.206 72 A HA 0.289 4.609 4.320 -0.000 0.000 0.211 72 A C 1.572 179.163 177.584 0.013 0.000 1.158 72 A CA 1.389 53.419 52.037 -0.011 0.000 0.761 72 A CB -0.651 18.339 19.000 -0.016 0.000 0.801 72 A HN 0.969 nan 8.150 nan 0.000 0.473 73 I N -5.676 114.913 120.570 0.032 0.000 4.526 73 I HA 0.211 4.381 4.170 -0.000 0.000 0.330 73 I C -0.136 176.043 176.117 0.104 0.000 1.323 73 I CA -0.057 61.285 61.300 0.070 0.000 1.218 73 I CB 0.275 38.337 38.000 0.104 0.000 1.233 73 I HN -0.136 nan 8.210 nan 0.000 0.430 74 T N 3.497 118.099 114.554 0.080 0.000 2.749 74 T HA 0.671 5.021 4.350 -0.000 0.000 0.295 74 T C 0.179 174.915 174.700 0.060 0.000 0.936 74 T CA -0.181 61.978 62.100 0.098 0.000 1.060 74 T CB 1.326 70.210 68.868 0.027 0.000 0.904 74 T HN 0.398 nan 8.240 nan 0.000 0.500 75 A N 3.511 126.373 122.820 0.070 0.000 2.320 75 A HA 0.675 4.995 4.320 -0.000 0.000 0.334 75 A C 0.030 177.638 177.584 0.039 0.000 1.147 75 A CA -0.996 51.067 52.037 0.042 0.000 0.820 75 A CB 0.723 19.745 19.000 0.036 0.000 1.218 75 A HN 0.878 nan 8.150 nan 0.000 0.482 76 E N 2.161 122.376 120.200 0.025 0.000 2.114 76 E HA 0.552 4.902 4.350 -0.000 0.000 0.266 76 E C -1.173 175.438 176.600 0.018 0.000 0.896 76 E CA -0.420 55.993 56.400 0.022 0.000 0.750 76 E CB 0.647 30.356 29.700 0.015 0.000 1.121 76 E HN 0.509 nan 8.360 nan 0.000 0.413 77 I N 3.055 123.636 120.570 0.019 0.000 2.532 77 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 77 I C 0.680 176.804 176.117 0.011 0.000 1.014 77 I CA -0.786 60.522 61.300 0.014 0.000 1.340 77 I CB 0.996 39.004 38.000 0.014 0.000 1.422 77 I HN 0.461 nan 8.210 nan 0.000 0.528 78 R N 3.436 123.941 120.500 0.008 0.000 2.832 78 R HA 0.432 4.772 4.340 -0.000 0.000 0.271 78 R C 0.539 176.842 176.300 0.006 0.000 0.996 78 R CA -0.942 55.163 56.100 0.007 0.000 0.977 78 R CB 1.633 31.937 30.300 0.006 0.000 1.168 78 R HN 0.575 nan 8.270 nan 0.000 0.482 79 L N 1.151 122.377 121.223 0.005 0.000 2.549 79 L HA -0.098 4.242 4.340 -0.000 0.000 0.229 79 L C 1.504 178.376 176.870 0.003 0.000 1.158 79 L CA 1.063 55.906 54.840 0.004 0.000 0.842 79 L CB 0.065 42.127 42.059 0.004 0.000 0.952 79 L HN 0.699 nan 8.230 nan 0.000 0.452 80 S N -2.469 113.233 115.700 0.003 0.000 2.701 80 S HA 0.051 4.521 4.470 -0.000 0.000 0.220 80 S C 0.410 175.012 174.600 0.003 0.000 0.954 80 S CA -0.245 57.956 58.200 0.003 0.000 0.936 80 S CB -0.225 62.976 63.200 0.003 0.000 0.777 80 S HN 0.322 nan 8.310 nan 0.000 0.518 81 D N 0.800 121.201 120.400 0.003 0.000 3.443 81 D HA 0.523 5.163 4.640 -0.000 0.000 0.199 81 D C 1.409 177.710 176.300 0.002 0.000 1.137 81 D CA -0.244 53.757 54.000 0.002 0.000 1.258 81 D CB -0.655 40.147 40.800 0.003 0.000 1.001 81 D HN 0.142 nan 8.370 nan 0.000 0.320 82 L N 0.159 121.383 121.223 0.002 0.000 3.516 82 L HA -0.393 3.946 4.340 -0.000 0.000 0.053 82 L C 2.150 179.020 176.870 0.000 0.000 4.360 82 L CA 2.678 57.519 54.840 0.001 0.000 0.629 82 L CB -2.137 39.923 42.059 0.002 0.000 3.504 82 L HN 0.391 nan 8.230 nan 0.000 0.750 83 A N -0.360 122.460 122.820 0.001 0.000 1.849 83 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 83 A C 1.362 178.946 177.584 -0.000 0.000 1.202 83 A CA 1.943 53.980 52.037 0.000 0.000 0.629 83 A CB -0.540 18.460 19.000 0.000 0.000 0.834 83 A HN 0.462 nan 8.150 nan 0.000 0.447 84 K N -0.324 120.076 120.400 0.000 0.000 2.366 84 K HA 0.168 4.488 4.320 -0.000 0.000 0.272 84 K C -0.364 176.236 176.600 -0.000 0.000 1.151 84 K CA 0.935 57.222 56.287 0.000 0.000 1.173 84 K CB -0.045 32.456 32.500 0.001 0.000 0.853 84 K HN 0.511 nan 8.250 nan 0.000 0.473 85 V N 4.055 123.969 119.914 -0.001 0.000 6.010 85 V HA -0.073 4.047 4.120 -0.000 0.000 0.949 85 V C -0.236 175.857 176.094 -0.002 0.000 2.632 85 V CA 0.264 62.563 62.300 -0.002 0.000 4.926 85 V CB -0.686 31.136 31.823 -0.002 0.000 0.153 85 V HN 1.051 nan 8.190 nan 0.000 0.672 86 E N 0.015 120.214 120.200 -0.002 0.000 4.724 86 E HA -0.246 4.104 4.350 -0.000 0.000 0.169 86 E C 1.037 177.636 176.600 -0.002 0.000 1.223 86 E CA 2.571 58.970 56.400 -0.002 0.000 2.386 86 E CB -1.509 28.189 29.700 -0.002 0.000 1.790 86 E HN 1.624 nan 8.360 nan 0.000 0.449 87 G N -0.629 108.170 108.800 -0.002 0.000 2.201 87 G HA2 0.247 4.207 3.960 -0.000 0.000 0.102 87 G HA3 0.247 4.207 3.960 -0.000 0.000 0.102 87 G C 0.252 175.151 174.900 -0.003 0.000 0.833 87 G CA 0.474 45.572 45.100 -0.002 0.000 1.207 87 G HN 0.778 nan 8.290 nan 0.000 0.435 88 G N 0.824 109.622 108.800 -0.003 0.000 2.151 88 G HA2 0.513 4.473 3.960 -0.000 0.000 0.269 88 G HA3 0.513 4.473 3.960 -0.000 0.000 0.269 88 G C 0.645 175.543 174.900 -0.004 0.000 1.069 88 G CA 1.559 46.657 45.100 -0.003 0.000 1.080 88 G HN 1.989 nan 8.290 nan 0.000 0.405 89 V N 1.833 121.745 119.914 -0.004 0.000 3.676 89 V HA -0.252 3.868 4.120 -0.000 0.000 0.524 89 V C 0.600 176.690 176.094 -0.005 0.000 0.682 89 V CA 0.978 63.275 62.300 -0.005 0.000 2.082 89 V CB -0.058 31.762 31.823 -0.006 0.000 2.492 89 V HN 1.017 nan 8.190 nan 0.000 0.515 90 V N 7.145 127.056 119.914 -0.005 0.000 2.112 90 V HA 0.239 4.359 4.120 -0.000 0.000 0.271 90 V C 0.741 176.830 176.094 -0.009 0.000 1.465 90 V CA 0.506 62.802 62.300 -0.006 0.000 1.419 90 V CB 0.334 32.154 31.823 -0.004 0.000 1.409 90 V HN 0.932 nan 8.190 nan 0.000 0.495 91 D N 1.105 121.498 120.400 -0.011 0.000 2.370 91 D HA -0.004 4.636 4.640 -0.000 0.000 0.235 91 D C 1.459 177.747 176.300 -0.020 0.000 1.228 91 D CA 0.099 54.089 54.000 -0.016 0.000 0.884 91 D CB 1.012 41.802 40.800 -0.015 0.000 1.201 91 D HN 0.229 nan 8.370 nan 0.000 0.456 92 L N 1.702 122.908 121.223 -0.029 0.000 1.980 92 L HA -0.351 3.989 4.340 -0.000 0.000 0.232 92 L C 1.892 178.742 176.870 -0.034 0.000 1.092 92 L CA 1.913 56.728 54.840 -0.040 0.000 0.808 92 L CB -1.443 40.581 42.059 -0.057 0.000 0.908 92 L HN 0.534 nan 8.230 nan 0.000 0.442 93 N N -1.191 117.490 118.700 -0.031 0.000 2.031 93 N HA -0.033 4.707 4.740 -0.000 0.000 0.226 93 N C 1.050 176.551 175.510 -0.015 0.000 1.175 93 N CA 0.937 53.974 53.050 -0.022 0.000 0.987 93 N CB -0.939 37.535 38.487 -0.022 0.000 1.230 93 N HN 0.299 nan 8.380 nan 0.000 0.452 94 T N -0.138 114.408 114.554 -0.013 0.000 13.132 94 T HA -0.254 4.096 4.350 -0.000 0.000 0.419 94 T C 1.380 176.076 174.700 -0.006 0.000 1.442 94 T CA 2.283 64.377 62.100 -0.009 0.000 2.366 94 T CB -1.657 67.205 68.868 -0.009 0.000 2.813 94 T HN 0.412 nan 8.240 nan 0.000 0.650 95 L N 1.378 122.598 121.223 -0.006 0.000 2.054 95 L HA -0.286 4.054 4.340 -0.000 0.000 0.220 95 L C 2.569 179.437 176.870 -0.002 0.000 1.081 95 L CA 2.520 57.358 54.840 -0.003 0.000 0.780 95 L CB -0.778 41.280 42.059 -0.001 0.000 0.893 95 L HN 0.446 nan 8.230 nan 0.000 0.438 96 K N 0.392 120.790 120.400 -0.003 0.000 1.972 96 K HA -0.214 4.106 4.320 -0.000 0.000 0.227 96 K C 2.029 178.627 176.600 -0.003 0.000 1.046 96 K CA 1.705 57.991 56.287 -0.003 0.000 1.013 96 K CB -0.534 31.963 32.500 -0.004 0.000 0.741 96 K HN 0.301 nan 8.250 nan 0.000 0.446 97 A N 0.632 123.449 122.820 -0.004 0.000 2.245 97 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 97 A C 1.104 178.686 177.584 -0.003 0.000 1.171 97 A CA 1.621 53.656 52.037 -0.004 0.000 0.688 97 A CB -0.457 18.540 19.000 -0.005 0.000 0.781 97 A HN 0.395 nan 8.150 nan 0.000 0.479 98 A N 0.970 123.788 122.820 -0.003 0.000 3.165 98 A HA 0.479 4.799 4.320 -0.000 0.000 0.331 98 A C 0.050 177.633 177.584 -0.001 0.000 1.034 98 A CA -0.400 51.635 52.037 -0.002 0.000 0.906 98 A CB -0.796 18.203 19.000 -0.003 0.000 1.054 98 A HN 0.729 nan 8.150 nan 0.000 0.484 99 N N 0.617 119.316 118.700 -0.001 0.000 2.767 99 N HA -0.064 4.676 4.740 -0.000 0.000 0.304 99 N C -0.630 174.880 175.510 0.001 0.000 1.141 99 N CA 1.511 54.561 53.050 -0.000 0.000 0.772 99 N CB -0.904 37.583 38.487 -0.000 0.000 0.993 99 N HN 1.376 nan 8.380 nan 0.000 0.579 100 I N 1.666 122.237 120.570 0.001 0.000 2.703 100 I HA 0.174 4.344 4.170 -0.000 0.000 0.295 100 I C -0.521 175.598 176.117 0.004 0.000 1.632 100 I CA -0.384 60.917 61.300 0.003 0.000 1.221 100 I CB -0.327 37.674 38.000 0.002 0.000 1.620 100 I HN 0.443 nan 8.210 nan 0.000 0.449 101 I N 4.796 125.370 120.570 0.005 0.000 4.599 101 I HA 0.133 4.303 4.170 -0.000 0.000 0.200 101 I C 0.748 176.870 176.117 0.009 0.000 0.825 101 I CA 1.398 62.703 61.300 0.008 0.000 1.608 101 I CB -1.847 36.158 38.000 0.008 0.000 2.812 101 I HN 2.026 nan 8.210 nan 0.000 0.777 102 G N 1.339 110.142 108.800 0.006 0.000 2.885 102 G HA2 0.114 4.074 3.960 -0.000 0.000 0.685 102 G HA3 0.114 4.074 3.960 -0.000 0.000 0.685 102 G C 0.016 174.920 174.900 0.006 0.000 1.216 102 G CA -0.259 44.845 45.100 0.006 0.000 0.790 102 G HN 0.327 nan 8.290 nan 0.000 0.631 103 I N 1.156 121.728 120.570 0.004 0.000 2.657 103 I HA -0.177 3.993 4.170 -0.000 0.000 0.261 103 I C 2.735 178.856 176.117 0.006 0.000 1.212 103 I CA 1.777 63.079 61.300 0.003 0.000 1.453 103 I CB -0.370 37.631 38.000 0.001 0.000 1.092 103 I HN 0.619 nan 8.210 nan 0.000 0.452 104 Q N 0.671 120.478 119.800 0.011 0.000 2.083 104 Q HA 0.013 4.353 4.340 -0.000 0.000 0.198 104 Q C 1.225 177.242 176.000 0.028 0.000 0.969 104 Q CA 0.650 56.464 55.803 0.018 0.000 0.838 104 Q CB -0.411 28.337 28.738 0.017 0.000 0.900 104 Q HN 0.363 nan 8.270 nan 0.000 0.436 105 I N 1.964 122.552 120.570 0.030 0.000 3.003 105 I HA -0.138 4.032 4.170 -0.000 0.000 0.294 105 I C 1.229 177.371 176.117 0.041 0.000 1.237 105 I CA 0.884 62.213 61.300 0.048 0.000 1.417 105 I CB -0.032 37.991 38.000 0.039 0.000 1.340 105 I HN 0.302 nan 8.210 nan 0.000 0.594 106 E N 2.305 122.553 120.200 0.081 0.000 2.653 106 E HA 0.217 4.567 4.350 -0.000 0.000 0.218 106 E C -0.919 175.553 176.600 -0.212 0.000 0.911 106 E CA 0.081 56.464 56.400 -0.028 0.000 1.355 106 E CB 0.778 30.496 29.700 0.030 0.000 1.314 106 E HN 0.413 nan 8.360 nan 0.000 0.686 107 F N 0.704 120.654 119.950 -0.001 0.000 2.565 107 F HA 0.657 5.184 4.527 -0.000 0.000 0.313 107 F C -0.472 175.327 175.800 -0.001 0.000 1.091 107 F CA -1.058 56.942 58.000 -0.001 0.000 0.915 107 F CB 2.110 41.110 39.000 -0.000 0.000 1.208 107 F HN -0.191 nan 8.300 nan 0.000 0.453 108 A N 3.796 126.704 122.820 0.147 0.000 2.375 108 A HA 0.685 5.005 4.320 -0.000 0.000 0.295 108 A C -0.801 176.827 177.584 0.075 0.000 1.066 108 A CA -0.812 51.276 52.037 0.084 0.000 0.722 108 A CB 1.183 20.204 19.000 0.036 0.000 1.206 108 A HN 0.529 nan 8.150 nan 0.000 0.435 109 K N 0.870 121.308 120.400 0.062 0.000 2.179 109 K HA 0.669 4.989 4.320 -0.000 0.000 0.238 109 K C 0.486 177.104 176.600 0.030 0.000 1.033 109 K CA -0.386 55.928 56.287 0.045 0.000 0.926 109 K CB 1.495 34.017 32.500 0.037 0.000 1.151 109 K HN 0.424 nan 8.250 nan 0.000 0.492 110 V N 0.314 120.242 119.914 0.023 0.000 3.161 110 V HA 0.006 4.126 4.120 -0.000 0.000 0.228 110 V C 0.772 176.873 176.094 0.013 0.000 1.415 110 V CA 0.167 62.477 62.300 0.017 0.000 1.285 110 V CB -0.213 31.619 31.823 0.015 0.000 1.100 110 V HN 0.790 nan 8.190 nan 0.000 0.478 111 I N 0.788 121.366 120.570 0.013 0.000 4.628 111 I HA -0.278 3.892 4.170 -0.000 0.000 0.083 111 I C -0.231 175.891 176.117 0.008 0.000 0.784 111 I CA 1.641 62.947 61.300 0.009 0.000 1.131 111 I CB -1.458 36.547 38.000 0.008 0.000 0.779 111 I HN 0.414 nan 8.210 nan 0.000 0.338 112 L N -1.311 119.916 121.223 0.006 0.000 2.491 112 L HA 0.809 5.149 4.340 -0.000 0.000 0.267 112 L C 0.329 177.202 176.870 0.004 0.000 0.971 112 L CA -0.282 54.561 54.840 0.005 0.000 0.857 112 L CB 1.566 43.627 42.059 0.004 0.000 1.226 112 L HN 0.927 nan 8.230 nan 0.000 0.408 113 A N 3.272 126.095 122.820 0.004 0.000 1.881 113 A HA 0.785 5.105 4.320 -0.000 0.000 0.210 113 A C 1.309 178.895 177.584 0.003 0.000 1.239 113 A CA 1.153 53.192 52.037 0.004 0.000 0.629 113 A CB -0.162 18.840 19.000 0.004 0.000 0.906 113 A HN 1.133 nan 8.150 nan 0.000 0.460 114 G N -1.190 107.611 108.800 0.003 0.000 2.953 114 G HA2 0.208 4.168 3.960 -0.000 0.000 0.109 114 G HA3 0.208 4.168 3.960 -0.000 0.000 0.109 114 G C -0.860 174.041 174.900 0.002 0.000 1.058 114 G CA 0.008 45.110 45.100 0.002 0.000 1.189 114 G HN 0.282 nan 8.290 nan 0.000 0.428 115 E N 0.266 120.467 120.200 0.002 0.000 2.696 115 E HA 0.261 4.611 4.350 -0.000 0.000 0.270 115 E C 0.916 177.517 176.600 0.002 0.000 0.958 115 E CA 0.934 57.335 56.400 0.002 0.000 0.964 115 E CB 1.957 31.658 29.700 0.002 0.000 0.948 115 E HN 0.480 nan 8.360 nan 0.000 0.472 116 V N 2.228 122.143 119.914 0.002 0.000 2.840 116 V HA -0.027 4.093 4.120 -0.000 0.000 0.234 116 V C 0.555 176.649 176.094 0.001 0.000 1.159 116 V CA 1.524 63.825 62.300 0.002 0.000 1.194 116 V CB -0.153 31.671 31.823 0.001 0.000 0.971 116 V HN 1.011 nan 8.190 nan 0.000 0.494 117 T N 0.792 115.346 114.554 0.001 0.000 1.611 117 T HA -0.335 4.015 4.350 -0.000 0.000 0.771 117 T C 0.535 175.235 174.700 0.001 0.000 0.998 117 T CA 1.551 63.651 62.100 0.001 0.000 4.060 117 T CB -1.915 66.954 68.868 0.001 0.000 2.308 117 T HN 1.013 nan 8.240 nan 0.000 0.396 118 T N 4.471 119.026 114.554 0.000 0.000 2.709 118 T HA 0.179 4.529 4.350 -0.000 0.000 0.269 118 T C -2.204 172.496 174.700 0.000 0.000 1.008 118 T CA -0.737 61.363 62.100 0.000 0.000 1.194 118 T CB 0.011 68.879 68.868 -0.000 0.000 0.986 118 T HN 0.328 nan 8.240 nan 0.000 0.508 119 P HA 0.124 nan 4.420 nan 0.000 0.238 119 P C -0.082 177.218 177.300 -0.000 0.000 1.649 119 P CA -0.164 62.936 63.100 0.000 0.000 0.960 119 P CB -0.398 31.302 31.700 0.000 0.000 1.911 120 V N -0.560 119.353 119.914 -0.000 0.000 3.546 120 V HA 0.177 4.297 4.120 -0.000 0.000 0.296 120 V C 1.065 177.158 176.094 -0.001 0.000 1.082 120 V CA 0.070 62.370 62.300 -0.001 0.000 1.086 120 V CB 0.704 32.527 31.823 -0.001 0.000 1.174 120 V HN 0.122 nan 8.190 nan 0.000 0.464 121 T N 1.035 115.588 114.554 -0.001 0.000 2.786 121 T HA 0.474 4.824 4.350 -0.000 0.000 0.283 121 T C -0.710 173.989 174.700 -0.002 0.000 0.992 121 T CA -0.549 61.550 62.100 -0.002 0.000 0.954 121 T CB 0.901 69.768 68.868 -0.002 0.000 0.934 121 T HN 0.813 nan 8.240 nan 0.000 0.440 122 V N 5.090 125.003 119.914 -0.001 0.000 2.387 122 V HA 0.597 4.717 4.120 -0.000 0.000 0.260 122 V C 0.218 176.310 176.094 -0.004 0.000 1.054 122 V CA -0.617 61.682 62.300 -0.002 0.000 0.967 122 V CB -0.193 31.631 31.823 0.001 0.000 1.036 122 V HN 0.743 nan 8.190 nan 0.000 0.481 123 R N 3.740 124.235 120.500 -0.008 0.000 2.393 123 R HA 0.638 4.978 4.340 -0.000 0.000 0.310 123 R C 1.183 177.472 176.300 -0.018 0.000 0.968 123 R CA 0.005 56.099 56.100 -0.011 0.000 0.867 123 R CB 1.667 31.960 30.300 -0.012 0.000 1.124 123 R HN 1.163 nan 8.270 nan 0.000 0.450 124 G N 2.043 110.830 108.800 -0.021 0.000 2.299 124 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.237 124 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.237 124 G C 0.325 175.205 174.900 -0.033 0.000 1.027 124 G CA -0.180 44.900 45.100 -0.035 0.000 0.619 124 G HN 0.408 nan 8.290 nan 0.000 0.513 125 L N -0.372 120.842 121.223 -0.016 0.000 2.598 125 L HA 0.736 5.076 4.340 -0.000 0.000 0.202 125 L C 1.157 178.037 176.870 0.016 0.000 1.190 125 L CA -0.658 54.182 54.840 -0.000 0.000 0.869 125 L CB 0.250 42.312 42.059 0.005 0.000 1.529 125 L HN 0.148 nan 8.230 nan 0.000 0.520 126 R N -0.597 119.922 120.500 0.032 0.000 2.628 126 R HA 0.630 4.970 4.340 -0.000 0.000 0.288 126 R C -1.493 174.826 176.300 0.030 0.000 0.980 126 R CA -0.482 55.641 56.100 0.039 0.000 0.891 126 R CB 2.483 32.821 30.300 0.065 0.000 1.188 126 R HN 0.293 nan 8.270 nan 0.000 0.450 127 V N 2.213 122.141 119.914 0.023 0.000 2.769 127 V HA 0.449 4.569 4.120 -0.000 0.000 0.312 127 V C -0.043 176.061 176.094 0.017 0.000 1.061 127 V CA -0.378 61.933 62.300 0.018 0.000 0.931 127 V CB 2.442 34.272 31.823 0.013 0.000 1.010 127 V HN 0.848 nan 8.190 nan 0.000 0.433 128 T N 4.594 119.156 114.554 0.014 0.000 2.716 128 T HA 0.036 4.386 4.350 -0.000 0.000 0.335 128 T C 1.240 175.946 174.700 0.010 0.000 1.081 128 T CA 0.622 62.729 62.100 0.011 0.000 1.073 128 T CB 0.232 69.105 68.868 0.009 0.000 0.993 128 T HN 0.912 nan 8.240 nan 0.000 0.547 129 K N 0.169 120.574 120.400 0.008 0.000 2.366 129 K HA 0.098 4.418 4.320 -0.000 0.000 0.198 129 K C 2.002 178.606 176.600 0.006 0.000 1.044 129 K CA 0.909 57.201 56.287 0.007 0.000 0.973 129 K CB -0.066 32.438 32.500 0.006 0.000 0.767 129 K HN 0.594 nan 8.250 nan 0.000 0.475 130 G N 0.601 109.404 108.800 0.006 0.000 2.656 130 G HA2 0.088 4.048 3.960 -0.000 0.000 0.211 130 G HA3 0.088 4.048 3.960 -0.000 0.000 0.211 130 G C 1.432 176.335 174.900 0.005 0.000 1.137 130 G CA 0.232 45.335 45.100 0.005 0.000 0.802 130 G HN 0.349 nan 8.290 nan 0.000 0.527 131 A N 0.276 123.099 122.820 0.006 0.000 2.238 131 A HA 0.279 4.599 4.320 -0.000 0.000 0.208 131 A C 2.072 179.660 177.584 0.006 0.000 1.177 131 A CA 0.921 52.962 52.037 0.006 0.000 0.804 131 A CB -0.198 18.806 19.000 0.008 0.000 0.823 131 A HN 0.307 nan 8.150 nan 0.000 0.482 132 R N -0.600 119.904 120.500 0.006 0.000 2.128 132 R HA 0.160 4.500 4.340 -0.000 0.000 0.211 132 R C 1.787 178.090 176.300 0.005 0.000 1.067 132 R CA 1.012 57.116 56.100 0.006 0.000 1.010 132 R CB -0.132 30.172 30.300 0.007 0.000 0.922 132 R HN 0.341 nan 8.270 nan 0.000 0.457 133 A N -0.038 122.785 122.820 0.004 0.000 2.238 133 A HA 0.218 4.538 4.320 -0.000 0.000 0.208 133 A C 1.588 179.174 177.584 0.003 0.000 1.177 133 A CA 0.841 52.880 52.037 0.004 0.000 0.804 133 A CB -0.011 18.991 19.000 0.003 0.000 0.823 133 A HN 0.442 nan 8.150 nan 0.000 0.482 134 A N -1.058 121.765 122.820 0.003 0.000 2.303 134 A HA 0.444 4.764 4.320 -0.000 0.000 0.217 134 A C 1.639 179.225 177.584 0.003 0.000 1.205 134 A CA 0.589 52.627 52.037 0.003 0.000 0.875 134 A CB -0.149 18.853 19.000 0.003 0.000 0.910 134 A HN 0.538 nan 8.150 nan 0.000 0.501 135 I N -1.850 118.722 120.570 0.003 0.000 3.136 135 I HA 0.123 4.293 4.170 -0.000 0.000 0.262 135 I C 1.977 178.095 176.117 0.002 0.000 1.132 135 I CA 0.831 62.133 61.300 0.003 0.000 1.450 135 I CB 0.232 38.234 38.000 0.003 0.000 1.315 135 I HN 0.366 nan 8.210 nan 0.000 0.460 136 E N 0.989 121.190 120.200 0.003 0.000 2.158 136 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 136 E C 1.973 178.574 176.600 0.002 0.000 0.982 136 E CA 1.034 57.436 56.400 0.002 0.000 0.823 136 E CB 0.097 29.798 29.700 0.003 0.000 0.766 136 E HN 0.598 nan 8.360 nan 0.000 0.468 137 A N 0.583 123.404 122.820 0.002 0.000 2.021 137 A HA 0.222 4.542 4.320 -0.000 0.000 0.216 137 A C 1.875 179.460 177.584 0.002 0.000 1.163 137 A CA 0.846 52.884 52.037 0.002 0.000 0.676 137 A CB 0.041 19.043 19.000 0.002 0.000 0.818 137 A HN 0.245 nan 8.150 nan 0.000 0.453 138 A N -0.281 122.540 122.820 0.002 0.000 2.797 138 A HA 0.489 4.809 4.320 -0.000 0.000 0.287 138 A C 1.075 178.660 177.584 0.001 0.000 1.369 138 A CA 0.388 52.426 52.037 0.001 0.000 0.968 138 A CB -1.471 17.530 19.000 0.002 0.000 1.069 138 A HN 1.846 nan 8.150 nan 0.000 0.571 139 G N -0.992 107.808 108.800 0.001 0.000 2.694 139 G HA2 0.377 4.337 3.960 -0.000 0.000 0.247 139 G HA3 0.377 4.337 3.960 -0.000 0.000 0.247 139 G C 0.226 175.127 174.900 0.001 0.000 0.989 139 G CA 0.105 45.206 45.100 0.001 0.000 1.252 139 G HN 1.939 nan 8.290 nan 0.000 0.483 140 G N 0.589 109.390 108.800 0.001 0.000 2.576 140 G HA2 0.764 4.724 3.960 -0.000 0.000 0.290 140 G HA3 0.764 4.724 3.960 -0.000 0.000 0.290 140 G C -1.467 173.434 174.900 0.001 0.000 1.442 140 G CA -0.215 44.885 45.100 0.001 0.000 0.792 140 G HN 0.640 nan 8.290 nan 0.000 0.491 141 K N 0.208 120.608 120.400 0.001 0.000 2.464 141 K HA 0.673 4.993 4.320 -0.000 0.000 0.253 141 K C -1.551 175.049 176.600 0.001 0.000 0.933 141 K CA -0.763 55.524 56.287 0.000 0.000 0.801 141 K CB 2.321 34.820 32.500 -0.000 0.000 1.271 141 K HN 0.333 nan 8.250 nan 0.000 0.430 142 I N 3.056 123.627 120.570 0.001 0.000 2.525 142 I HA 0.161 4.331 4.170 -0.000 0.000 0.301 142 I C 1.339 177.456 176.117 0.000 0.000 0.992 142 I CA -0.230 61.070 61.300 0.001 0.000 1.162 142 I CB 1.768 39.770 38.000 0.003 0.000 1.332 142 I HN 0.574 nan 8.210 nan 0.000 0.458 143 E N 4.393 124.593 120.200 -0.001 0.000 2.463 143 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 143 E C 0.330 176.928 176.600 -0.002 0.000 1.083 143 E CA 0.095 56.493 56.400 -0.003 0.000 0.872 143 E CB -0.116 29.581 29.700 -0.006 0.000 0.966 143 E HN 0.609 nan 8.360 nan 0.000 0.491 144 E N 0.000 120.200 120.200 0.001 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.401 56.400 0.002 0.000 0.976 144 E CB 0.000 29.703 29.700 0.005 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440