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 2jc3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNTLEQTIGN TPLVKLQRIG PDNGSEIWVK LEGNNPAGSV KDRAALSMIV DATA SEQUENCE EAEKRGEIKP GDVLIEATSG NTGIALAMIA ALKGYRMKLL MPDNMSQERR DATA SEQUENCE AAMRAYGAEL ILVTKEQGME GARDLALAMS ERGEGKLLDQ FNNPDNPYAH DATA SEQUENCE YTTTGPEIWR QTSGRITHFV SSMGTTGTIT GVSRFLREQE KPVTIVGLQP DATA SEQUENCE EEGSSIPGIR RWPAEYMPGI FNASLVDEVL DIHQNDAENT MRELAVREGI DATA SEQUENCE FCGVSSGGAV AGALRVARAT PGAIVVAIIC DRGDRYLSTG VFGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 N N -0.709 117.994 118.700 0.005 0.000 2.650 2 N HA -0.182 4.599 4.740 0.067 0.000 0.249 2 N C -0.308 175.207 175.510 0.009 0.000 1.155 2 N CA 2.011 55.065 53.050 0.007 0.000 0.747 2 N CB -2.147 36.344 38.487 0.006 0.000 1.132 2 N HN 0.755 nan 8.380 nan 0.000 0.564 3 T N -5.111 109.448 114.554 0.010 0.000 2.937 3 T HA 0.567 4.957 4.350 0.067 0.000 0.283 3 T C 1.072 175.781 174.700 0.014 0.000 1.012 3 T CA -0.541 61.567 62.100 0.013 0.000 0.997 3 T CB 1.260 70.137 68.868 0.014 0.000 1.136 3 T HN 0.096 nan 8.240 nan 0.000 0.551 4 L N 0.576 121.810 121.223 0.019 0.000 2.189 4 L HA -0.007 4.373 4.340 0.067 0.000 0.214 4 L C 2.593 179.470 176.870 0.011 0.000 1.097 4 L CA 2.061 56.913 54.840 0.020 0.000 0.764 4 L CB -0.952 41.125 42.059 0.030 0.000 0.900 4 L HN 0.970 nan 8.230 nan 0.000 0.436 5 E N -0.998 119.207 120.200 0.008 0.000 2.160 5 E HA -0.293 4.097 4.350 0.067 0.000 0.195 5 E C 1.846 178.443 176.600 -0.005 0.000 0.991 5 E CA 1.173 57.573 56.400 -0.000 0.000 0.810 5 E CB 0.017 29.719 29.700 0.003 0.000 0.742 5 E HN 0.550 nan 8.360 nan 0.000 0.466 6 Q N -0.565 119.234 119.800 -0.001 0.000 2.482 6 Q HA -0.034 4.346 4.340 0.067 0.000 0.209 6 Q C 1.608 177.605 176.000 -0.004 0.000 0.961 6 Q CA 1.385 57.184 55.803 -0.005 0.000 0.945 6 Q CB 0.268 29.004 28.738 -0.002 0.000 1.012 6 Q HN 0.383 nan 8.270 nan 0.000 0.515 7 T N -3.382 111.173 114.554 0.001 0.000 3.107 7 T HA 0.266 4.656 4.350 0.067 0.000 0.249 7 T C 0.587 175.289 174.700 0.004 0.000 1.096 7 T CA -0.197 61.907 62.100 0.006 0.000 1.012 7 T CB 0.036 68.914 68.868 0.015 0.000 0.977 7 T HN 0.015 nan 8.240 nan 0.000 0.527 8 I N 2.324 122.890 120.570 -0.006 0.000 2.474 8 I HA 0.521 4.731 4.170 0.067 0.000 0.287 8 I C 1.321 177.426 176.117 -0.020 0.000 1.048 8 I CA 0.338 61.630 61.300 -0.013 0.000 1.383 8 I CB 0.476 38.461 38.000 -0.025 0.000 1.412 8 I HN 0.565 nan 8.210 nan 0.000 0.531 9 G N 5.088 113.880 108.800 -0.013 0.000 2.760 9 G HA2 -0.263 3.737 3.960 0.067 0.000 0.246 9 G HA3 -0.263 3.737 3.960 0.067 0.000 0.246 9 G C 0.079 174.974 174.900 -0.009 0.000 1.359 9 G CA -0.346 44.742 45.100 -0.019 0.000 0.861 9 G HN 0.801 nan 8.290 nan 0.000 0.541 10 N N -0.561 118.130 118.700 -0.015 0.000 2.740 10 N HA -0.188 4.592 4.740 0.067 0.000 0.248 10 N C 0.817 176.336 175.510 0.015 0.000 1.062 10 N CA 2.180 55.226 53.050 -0.007 0.000 0.704 10 N CB -1.630 36.850 38.487 -0.012 0.000 0.968 10 N HN 1.792 nan 8.380 nan 0.000 0.547 11 T N -1.549 113.023 114.554 0.029 0.000 2.899 11 T HA 0.455 4.845 4.350 0.067 0.000 0.295 11 T C -2.097 172.638 174.700 0.058 0.000 1.033 11 T CA -1.276 60.852 62.100 0.047 0.000 1.084 11 T CB 1.919 70.823 68.868 0.060 0.000 0.979 11 T HN -0.015 nan 8.240 nan 0.000 0.532 12 P HA 0.293 nan 4.420 nan 0.000 0.272 12 P C -0.996 176.372 177.300 0.113 0.000 1.223 12 P CA -0.625 62.524 63.100 0.082 0.000 0.784 12 P CB 0.557 32.304 31.700 0.078 0.000 0.923 13 L N 3.788 125.099 121.223 0.148 0.000 2.343 13 L HA 0.458 4.838 4.340 0.067 0.000 0.278 13 L C -0.630 176.449 176.870 0.349 0.000 0.996 13 L CA -0.754 54.223 54.840 0.227 0.000 0.831 13 L CB 1.445 43.614 42.059 0.182 0.000 1.232 13 L HN 0.260 nan 8.230 nan 0.000 0.413 14 V N 1.762 121.861 119.914 0.308 0.000 2.914 14 V HA 0.637 4.797 4.120 0.067 0.000 0.314 14 V C -0.608 175.454 176.094 -0.054 0.000 1.084 14 V CA -0.985 61.427 62.300 0.186 0.000 0.963 14 V CB 1.797 33.657 31.823 0.062 0.000 1.025 14 V HN 0.807 nan 8.190 nan 0.000 0.432 15 K N 3.091 123.146 120.400 -0.575 0.000 2.201 15 K HA 0.556 4.916 4.320 0.067 0.000 0.278 15 K C -0.580 175.730 176.600 -0.484 0.000 1.027 15 K CA -0.700 54.970 56.287 -1.028 0.000 0.909 15 K CB 1.083 32.569 32.500 -1.689 0.000 1.062 15 K HN 0.827 nan 8.250 nan 0.000 0.465 16 L N 4.742 125.747 121.223 -0.363 0.000 2.453 16 L HA -0.018 4.362 4.340 0.067 0.000 0.272 16 L C 1.280 178.029 176.870 -0.202 0.000 1.182 16 L CA 0.316 55.035 54.840 -0.202 0.000 0.858 16 L CB 0.768 42.746 42.059 -0.135 0.000 1.120 16 L HN 0.799 nan 8.230 nan 0.000 0.474 17 Q N 2.017 121.734 119.800 -0.137 0.000 2.373 17 Q HA 0.068 4.448 4.340 0.067 0.000 0.210 17 Q C 1.289 177.242 176.000 -0.079 0.000 0.913 17 Q CA 0.705 56.441 55.803 -0.112 0.000 0.911 17 Q CB 0.582 29.269 28.738 -0.085 0.000 1.040 17 Q HN 0.617 nan 8.270 nan 0.000 0.521 18 R N -0.004 120.457 120.500 -0.065 0.000 2.444 18 R HA 0.254 4.634 4.340 0.067 0.000 0.201 18 R C 1.028 177.303 176.300 -0.041 0.000 0.861 18 R CA -0.024 56.048 56.100 -0.046 0.000 1.034 18 R CB 0.454 30.734 30.300 -0.033 0.000 1.347 18 R HN 0.110 nan 8.270 nan 0.000 0.659 19 I N 0.160 120.704 120.570 -0.042 0.000 2.823 19 I HA 0.602 4.812 4.170 0.067 0.000 0.290 19 I C 0.367 176.460 176.117 -0.041 0.000 1.091 19 I CA -0.103 61.176 61.300 -0.035 0.000 1.365 19 I CB 0.660 38.642 38.000 -0.029 0.000 1.427 19 I HN 0.234 nan 8.210 nan 0.000 0.583 20 G N 3.448 112.228 108.800 -0.033 0.000 2.617 20 G HA2 -0.009 3.991 3.960 0.067 0.000 0.686 20 G HA3 -0.009 3.991 3.960 0.067 0.000 0.686 20 G C -2.740 172.143 174.900 -0.027 0.000 1.214 20 G CA -0.774 44.306 45.100 -0.032 0.000 0.796 20 G HN 0.834 nan 8.290 nan 0.000 0.654 21 P HA 0.328 nan 4.420 nan 0.000 0.272 21 P C -0.569 176.721 177.300 -0.016 0.000 1.223 21 P CA -0.034 63.055 63.100 -0.018 0.000 0.784 21 P CB 1.130 32.820 31.700 -0.016 0.000 0.923 22 D N 0.972 121.365 120.400 -0.013 0.000 3.110 22 D HA 0.043 4.723 4.640 0.067 0.000 0.254 22 D C 0.327 176.625 176.300 -0.004 0.000 1.283 22 D CA -0.374 53.620 54.000 -0.010 0.000 0.944 22 D CB -1.386 39.408 40.800 -0.010 0.000 1.066 22 D HN 0.415 nan 8.370 nan 0.000 0.496 23 N N -0.087 118.612 118.700 -0.002 0.000 2.416 23 N HA 0.256 5.036 4.740 0.067 0.000 0.267 23 N C 1.052 176.569 175.510 0.010 0.000 1.294 23 N CA -0.291 52.761 53.050 0.003 0.000 0.891 23 N CB 0.853 39.341 38.487 0.001 0.000 1.238 23 N HN 0.157 nan 8.380 nan 0.000 0.508 24 G N 0.178 108.986 108.800 0.013 0.000 2.225 24 G HA2 -0.324 3.677 3.960 0.067 0.000 0.254 24 G HA3 -0.324 3.677 3.960 0.067 0.000 0.254 24 G C 0.098 175.020 174.900 0.037 0.000 0.988 24 G CA 0.238 45.353 45.100 0.025 0.000 0.625 24 G HN 0.426 nan 8.290 nan 0.000 0.527 25 S N 0.917 116.633 115.700 0.026 0.000 2.585 25 S HA 0.524 5.034 4.470 0.067 0.000 0.273 25 S C 0.120 174.749 174.600 0.049 0.000 1.339 25 S CA 0.058 58.280 58.200 0.036 0.000 1.028 25 S CB 1.245 64.449 63.200 0.007 0.000 0.906 25 S HN 0.509 nan 8.310 nan 0.000 0.528 26 E N 0.951 121.211 120.200 0.101 0.000 2.266 26 E HA 0.488 4.878 4.350 0.067 0.000 0.268 26 E C -1.115 175.573 176.600 0.146 0.000 0.879 26 E CA -0.474 55.996 56.400 0.116 0.000 0.762 26 E CB 1.893 31.785 29.700 0.321 0.000 1.199 26 E HN 0.419 nan 8.360 nan 0.000 0.422 27 I N 2.363 122.927 120.570 -0.010 0.000 2.410 27 I HA 0.341 4.551 4.170 0.067 0.000 0.286 27 I C -1.133 174.946 176.117 -0.064 0.000 1.009 27 I CA -0.680 60.645 61.300 0.042 0.000 1.111 27 I CB 0.833 38.826 38.000 -0.012 0.000 1.262 27 I HN 0.377 nan 8.210 nan 0.000 0.443 28 W N 6.165 127.484 121.300 0.032 0.000 2.551 28 W HA 0.619 5.316 4.660 0.061 0.000 0.330 28 W C -0.427 176.117 176.519 0.042 0.000 1.063 28 W CA -0.834 56.534 57.345 0.039 0.000 1.222 28 W CB 1.737 31.228 29.460 0.051 0.000 1.349 28 W HN 0.161 nan 8.180 nan 0.000 0.536 29 V N 1.008 121.064 119.914 0.236 0.000 2.540 29 V HA 0.590 4.750 4.120 0.067 0.000 0.302 29 V C -0.625 175.573 176.094 0.173 0.000 1.035 29 V CA -1.541 60.852 62.300 0.156 0.000 0.873 29 V CB 1.476 33.345 31.823 0.077 0.000 0.992 29 V HN 0.393 nan 8.190 nan 0.000 0.428 30 K N 4.824 125.320 120.400 0.159 0.000 2.267 30 K HA 0.511 4.871 4.320 0.067 0.000 0.282 30 K C -0.436 176.232 176.600 0.114 0.000 1.078 30 K CA -0.440 55.938 56.287 0.152 0.000 0.903 30 K CB 0.380 32.989 32.500 0.181 0.000 1.111 30 K HN 0.866 nan 8.250 nan 0.000 0.475 31 L N 5.436 126.720 121.223 0.101 0.000 2.384 31 L HA 0.149 4.530 4.340 0.067 0.000 0.258 31 L C 0.866 177.782 176.870 0.076 0.000 1.266 31 L CA -0.306 54.583 54.840 0.081 0.000 1.162 31 L CB 0.250 42.354 42.059 0.076 0.000 1.375 31 L HN 0.607 nan 8.230 nan 0.000 0.420 32 E N 1.856 122.104 120.200 0.079 0.000 2.338 32 E HA -0.096 4.294 4.350 0.067 0.000 0.197 32 E C 1.986 178.627 176.600 0.069 0.000 1.007 32 E CA 0.765 57.213 56.400 0.080 0.000 0.849 32 E CB 0.234 29.990 29.700 0.094 0.000 0.774 32 E HN 0.755 nan 8.360 nan 0.000 0.506 33 G N 0.921 109.759 108.800 0.063 0.000 2.559 33 G HA2 -0.226 3.774 3.960 0.067 0.000 0.216 33 G HA3 -0.226 3.774 3.960 0.067 0.000 0.216 33 G C 1.448 176.385 174.900 0.061 0.000 1.126 33 G CA 0.183 45.320 45.100 0.061 0.000 0.778 33 G HN 0.206 nan 8.290 nan 0.000 0.543 34 N N 0.282 119.017 118.700 0.060 0.000 2.494 34 N HA -0.001 4.779 4.740 0.067 0.000 0.182 34 N C 0.627 176.166 175.510 0.049 0.000 1.076 34 N CA -0.123 52.960 53.050 0.055 0.000 0.908 34 N CB -0.119 38.400 38.487 0.053 0.000 0.967 34 N HN 0.369 nan 8.380 nan 0.000 0.449 35 N N 0.999 119.729 118.700 0.049 0.000 2.395 35 N HA -0.033 4.747 4.740 0.067 0.000 0.246 35 N C -1.507 174.029 175.510 0.044 0.000 1.246 35 N CA -0.877 52.197 53.050 0.039 0.000 0.879 35 N CB 0.763 39.272 38.487 0.037 0.000 1.098 35 N HN 0.112 nan 8.380 nan 0.000 0.444 36 P HA -0.272 nan 4.420 nan 0.000 0.218 36 P C 0.072 177.419 177.300 0.078 0.000 1.154 36 P CA 1.705 64.835 63.100 0.051 0.000 0.872 36 P CB 0.082 31.804 31.700 0.037 0.000 0.790 37 A N -1.377 121.482 122.820 0.065 0.000 2.507 37 A HA 0.539 4.899 4.320 0.067 0.000 0.270 37 A C 1.488 179.128 177.584 0.092 0.000 1.318 37 A CA 0.360 52.461 52.037 0.106 0.000 0.924 37 A CB -0.990 18.034 19.000 0.039 0.000 1.061 37 A HN 0.278 nan 8.150 nan 0.000 0.516 38 G N -0.496 108.350 108.800 0.077 0.000 2.155 38 G HA2 -0.163 3.837 3.960 0.067 0.000 0.257 38 G HA3 -0.163 3.837 3.960 0.067 0.000 0.257 38 G C 0.326 175.269 174.900 0.072 0.000 0.983 38 G CA 1.045 46.189 45.100 0.074 0.000 0.676 38 G HN 2.063 nan 8.290 nan 0.000 0.528 39 S N -2.719 113.020 115.700 0.065 0.000 2.596 39 S HA 0.608 5.119 4.470 0.067 0.000 0.270 39 S C 0.779 175.421 174.600 0.070 0.000 1.155 39 S CA 0.512 58.754 58.200 0.071 0.000 0.827 39 S CB 1.481 64.725 63.200 0.073 0.000 1.130 39 S HN 1.415 nan 8.310 nan 0.000 0.467 40 V N 1.959 121.925 119.914 0.087 0.000 2.568 40 V HA -0.078 4.082 4.120 0.067 0.000 0.253 40 V C 1.967 178.134 176.094 0.121 0.000 1.072 40 V CA 1.909 64.280 62.300 0.118 0.000 1.084 40 V CB -0.900 31.001 31.823 0.130 0.000 0.676 40 V HN 0.841 nan 8.190 nan 0.000 0.469 41 K N 0.238 120.687 120.400 0.082 0.000 2.360 41 K HA -0.146 4.214 4.320 0.067 0.000 0.201 41 K C 1.621 178.232 176.600 0.019 0.000 1.046 41 K CA 1.393 57.712 56.287 0.054 0.000 0.945 41 K CB -0.700 31.816 32.500 0.027 0.000 0.750 41 K HN 0.553 nan 8.250 nan 0.000 0.464 42 D N 0.449 120.857 120.400 0.013 0.000 2.182 42 D HA -0.120 4.560 4.640 0.067 0.000 0.201 42 D C 1.962 178.241 176.300 -0.036 0.000 0.986 42 D CA 0.865 54.853 54.000 -0.020 0.000 0.847 42 D CB 0.022 40.814 40.800 -0.012 0.000 0.942 42 D HN 0.204 nan 8.370 nan 0.000 0.467 43 R N 0.461 120.941 120.500 -0.033 0.000 2.062 43 R HA 0.024 4.404 4.340 0.067 0.000 0.231 43 R C 2.285 178.504 176.300 -0.134 0.000 1.136 43 R CA 1.326 57.360 56.100 -0.111 0.000 0.948 43 R CB -0.331 29.855 30.300 -0.189 0.000 0.845 43 R HN 0.114 nan 8.270 nan 0.000 0.430 44 A N 1.127 123.895 122.820 -0.088 0.000 1.969 44 A HA -0.054 4.306 4.320 0.067 0.000 0.218 44 A C 2.323 179.877 177.584 -0.051 0.000 1.169 44 A CA 1.531 53.536 52.037 -0.053 0.000 0.635 44 A CB -0.516 18.500 19.000 0.027 0.000 0.810 44 A HN 0.411 nan 8.150 nan 0.000 0.445 45 A N -0.347 122.441 122.820 -0.053 0.000 1.877 45 A HA -0.018 4.342 4.320 0.067 0.000 0.216 45 A C 2.136 179.674 177.584 -0.077 0.000 1.186 45 A CA 1.677 53.673 52.037 -0.068 0.000 0.620 45 A CB -0.609 18.347 19.000 -0.073 0.000 0.822 45 A HN 0.683 nan 8.150 nan 0.000 0.443 46 L N -0.410 120.770 121.223 -0.071 0.000 2.027 46 L HA -0.084 4.296 4.340 0.067 0.000 0.206 46 L C 2.603 179.440 176.870 -0.055 0.000 1.074 46 L CA 2.544 57.346 54.840 -0.065 0.000 0.745 46 L CB -0.672 41.351 42.059 -0.060 0.000 0.898 46 L HN 0.335 nan 8.230 nan 0.000 0.433 47 S N -0.883 114.784 115.700 -0.055 0.000 2.356 47 S HA -0.227 4.283 4.470 0.067 0.000 0.223 47 S C 2.048 176.648 174.600 0.001 0.000 1.032 47 S CA 1.814 60.004 58.200 -0.017 0.000 1.005 47 S CB -0.270 62.919 63.200 -0.019 0.000 0.867 47 S HN 0.510 nan 8.310 nan 0.000 0.449 48 M N 0.301 119.886 119.600 -0.024 0.000 2.149 48 M HA -0.080 4.441 4.480 0.067 0.000 0.261 48 M C 2.028 178.287 176.300 -0.068 0.000 1.064 48 M CA 1.514 56.793 55.300 -0.035 0.000 1.102 48 M CB -0.489 32.081 32.600 -0.049 0.000 1.369 48 M HN 0.380 nan 8.290 nan 0.000 0.408 49 I N -0.946 119.563 120.570 -0.101 0.000 2.333 49 I HA -0.182 4.028 4.170 0.067 0.000 0.246 49 I C 2.299 178.357 176.117 -0.098 0.000 1.106 49 I CA 0.605 61.805 61.300 -0.166 0.000 1.411 49 I CB -0.138 37.713 38.000 -0.249 0.000 1.082 49 I HN 0.014 nan 8.210 nan 0.000 0.420 50 V N 0.806 120.693 119.914 -0.044 0.000 2.295 50 V HA -0.242 3.918 4.120 0.067 0.000 0.246 50 V C 2.504 178.606 176.094 0.014 0.000 1.049 50 V CA 1.730 64.029 62.300 -0.000 0.000 1.024 50 V CB -0.551 31.277 31.823 0.009 0.000 0.648 50 V HN 0.384 nan 8.190 nan 0.000 0.447 51 E N 0.327 120.539 120.200 0.021 0.000 2.077 51 E HA -0.168 4.222 4.350 0.067 0.000 0.193 51 E C 2.336 178.936 176.600 -0.002 0.000 0.989 51 E CA 1.510 57.925 56.400 0.025 0.000 0.800 51 E CB -0.657 29.065 29.700 0.037 0.000 0.746 51 E HN 0.573 nan 8.360 nan 0.000 0.452 52 A N 1.395 124.204 122.820 -0.019 0.000 1.933 52 A HA -0.214 4.146 4.320 0.067 0.000 0.218 52 A C 2.068 179.652 177.584 0.000 0.000 1.175 52 A CA 1.557 53.580 52.037 -0.023 0.000 0.628 52 A CB -0.436 18.533 19.000 -0.052 0.000 0.814 52 A HN 0.227 nan 8.150 nan 0.000 0.444 53 E N -0.222 119.986 120.200 0.013 0.000 2.077 53 E HA -0.193 4.197 4.350 0.067 0.000 0.193 53 E C 2.035 178.657 176.600 0.037 0.000 0.989 53 E CA 1.315 57.745 56.400 0.051 0.000 0.800 53 E CB -0.160 29.588 29.700 0.079 0.000 0.746 53 E HN 0.567 nan 8.360 nan 0.000 0.452 54 K N 0.516 120.932 120.400 0.027 0.000 2.103 54 K HA -0.122 4.239 4.320 0.067 0.000 0.207 54 K C 1.919 178.526 176.600 0.012 0.000 1.048 54 K CA 1.010 57.309 56.287 0.021 0.000 0.930 54 K CB -0.028 32.485 32.500 0.022 0.000 0.716 54 K HN 0.002 nan 8.250 nan 0.000 0.444 55 R N -0.401 120.102 120.500 0.005 0.000 2.313 55 R HA 0.024 4.404 4.340 0.067 0.000 0.199 55 R C 0.931 177.234 176.300 0.006 0.000 0.958 55 R CA 0.539 56.639 56.100 -0.001 0.000 1.047 55 R CB 0.286 30.578 30.300 -0.012 0.000 0.955 55 R HN 0.371 nan 8.270 nan 0.000 0.481 56 G N 1.633 110.443 108.800 0.016 0.000 2.166 56 G HA2 -0.335 3.665 3.960 0.067 0.000 0.260 56 G HA3 -0.335 3.665 3.960 0.067 0.000 0.260 56 G C 0.575 175.490 174.900 0.025 0.000 0.986 56 G CA 0.712 45.825 45.100 0.023 0.000 0.683 56 G HN 0.471 nan 8.290 nan 0.000 0.527 57 E N -0.529 119.684 120.200 0.022 0.000 2.208 57 E HA 0.200 4.590 4.350 0.067 0.000 0.193 57 E C 1.516 178.141 176.600 0.042 0.000 0.988 57 E CA 1.166 57.579 56.400 0.021 0.000 0.828 57 E CB 0.102 29.805 29.700 0.006 0.000 0.763 57 E HN 0.924 nan 8.360 nan 0.000 0.478 58 I N -2.091 118.520 120.570 0.067 0.000 3.102 58 I HA 0.485 4.696 4.170 0.067 0.000 0.310 58 I C -1.487 174.747 176.117 0.195 0.000 1.246 58 I CA -1.344 60.038 61.300 0.137 0.000 0.979 58 I CB 2.385 40.469 38.000 0.140 0.000 1.267 58 I HN -0.255 nan 8.210 nan 0.000 0.451 59 K N 1.405 121.951 120.400 0.242 0.000 2.551 59 K HA 0.606 4.966 4.320 0.067 0.000 0.269 59 K C -3.280 173.244 176.600 -0.128 0.000 0.949 59 K CA -1.824 54.536 56.287 0.121 0.000 0.849 59 K CB 1.581 34.102 32.500 0.035 0.000 1.411 59 K HN 0.238 nan 8.250 nan 0.000 0.432 60 P HA -0.091 nan 4.420 nan 0.000 0.261 60 P C 0.627 177.669 177.300 -0.430 0.000 1.165 60 P CA 2.099 64.734 63.100 -0.774 0.000 0.759 60 P CB 0.293 31.744 31.700 -0.416 0.000 0.772 61 G N 1.953 110.495 108.800 -0.430 0.000 2.259 61 G HA2 -0.169 3.831 3.960 0.067 0.000 0.217 61 G HA3 -0.169 3.831 3.960 0.067 0.000 0.217 61 G C 0.028 174.890 174.900 -0.065 0.000 1.001 61 G CA -0.317 44.680 45.100 -0.172 0.000 0.627 61 G HN 0.497 nan 8.290 nan 0.000 0.501 62 D N 0.360 120.753 120.400 -0.013 0.000 2.360 62 D HA 0.492 5.172 4.640 0.067 0.000 0.242 62 D C 0.702 177.117 176.300 0.192 0.000 1.184 62 D CA -0.091 53.984 54.000 0.125 0.000 0.930 62 D CB 1.511 42.431 40.800 0.200 0.000 1.161 62 D HN 0.203 nan 8.370 nan 0.000 0.447 63 V N 1.736 121.727 119.914 0.128 0.000 2.509 63 V HA 0.239 4.399 4.120 0.067 0.000 0.284 63 V C -0.145 176.001 176.094 0.087 0.000 1.047 63 V CA -0.610 61.752 62.300 0.103 0.000 0.952 63 V CB 1.166 33.026 31.823 0.062 0.000 0.988 63 V HN 0.250 nan 8.190 nan 0.000 0.469 64 L N 6.009 127.271 121.223 0.065 0.000 2.346 64 L HA 0.647 5.027 4.340 0.067 0.000 0.276 64 L C -0.311 176.566 176.870 0.012 0.000 1.006 64 L CA -0.210 54.635 54.840 0.008 0.000 0.817 64 L CB 1.668 43.698 42.059 -0.048 0.000 1.272 64 L HN 0.462 nan 8.230 nan 0.000 0.421 65 I N 2.049 122.622 120.570 0.004 0.000 2.608 65 I HA 0.627 4.837 4.170 0.067 0.000 0.295 65 I C -0.852 175.271 176.117 0.010 0.000 1.049 65 I CA -0.678 60.630 61.300 0.013 0.000 1.063 65 I CB 2.460 40.472 38.000 0.021 0.000 1.248 65 I HN 0.521 nan 8.210 nan 0.000 0.424 66 E N 3.870 124.081 120.200 0.019 0.000 2.422 66 E HA 0.599 4.989 4.350 0.067 0.000 0.289 66 E C -1.653 174.971 176.600 0.040 0.000 0.985 66 E CA -0.537 55.878 56.400 0.025 0.000 0.812 66 E CB 1.838 31.540 29.700 0.004 0.000 1.226 66 E HN 0.664 nan 8.360 nan 0.000 0.419 67 A N 3.249 126.106 122.820 0.063 0.000 2.279 67 A HA 0.718 5.078 4.320 0.067 0.000 0.306 67 A C -0.159 177.479 177.584 0.089 0.000 1.300 67 A CA 0.537 52.619 52.037 0.074 0.000 0.925 67 A CB 0.587 19.641 19.000 0.091 0.000 1.152 67 A HN 0.553 nan 8.150 nan 0.000 0.544 68 T N 0.245 114.839 114.554 0.068 0.000 2.800 68 T HA 0.418 4.808 4.350 0.067 0.000 0.327 68 T C -0.015 174.712 174.700 0.046 0.000 1.838 68 T CA 0.317 62.458 62.100 0.068 0.000 1.024 68 T CB 0.447 69.343 68.868 0.047 0.000 1.755 68 T HN 1.636 nan 8.240 nan 0.000 0.507 69 S N -0.021 115.703 115.700 0.041 0.000 2.976 69 S HA 0.468 4.978 4.470 0.067 0.000 0.252 69 S C 0.793 175.404 174.600 0.018 0.000 0.940 69 S CA 0.440 58.657 58.200 0.028 0.000 1.283 69 S CB 0.207 63.421 63.200 0.024 0.000 1.194 69 S HN 1.117 nan 8.310 nan 0.000 0.662 70 G N 2.222 111.035 108.800 0.021 0.000 3.019 70 G HA2 0.352 4.352 3.960 0.067 0.000 0.152 70 G HA3 0.352 4.352 3.960 0.067 0.000 0.152 70 G C 0.598 175.506 174.900 0.013 0.000 1.320 70 G CA -0.309 44.797 45.100 0.010 0.000 1.013 70 G HN 0.197 nan 8.290 nan 0.000 0.593 71 N N 0.033 118.743 118.700 0.018 0.000 2.137 71 N HA -0.117 4.663 4.740 0.067 0.000 0.190 71 N C 2.318 177.836 175.510 0.013 0.000 1.017 71 N CA 1.740 54.805 53.050 0.025 0.000 0.859 71 N CB -0.530 37.983 38.487 0.043 0.000 1.002 71 N HN 0.373 nan 8.380 nan 0.000 0.428 72 T N -0.002 114.555 114.554 0.004 0.000 2.708 72 T HA -0.096 4.294 4.350 0.067 0.000 0.266 72 T C 1.906 176.595 174.700 -0.018 0.000 1.037 72 T CA 1.497 63.585 62.100 -0.019 0.000 1.146 72 T CB -0.729 68.112 68.868 -0.044 0.000 0.865 72 T HN 0.400 nan 8.240 nan 0.000 0.435 73 G N 1.262 110.062 108.800 0.000 0.000 2.446 73 G HA2 -0.154 3.846 3.960 0.067 0.000 0.217 73 G HA3 -0.154 3.846 3.960 0.067 0.000 0.217 73 G C 1.545 176.451 174.900 0.010 0.000 1.168 73 G CA 0.606 45.711 45.100 0.008 0.000 0.771 73 G HN 0.495 nan 8.290 nan 0.000 0.551 74 I N 1.371 121.956 120.570 0.026 0.000 2.226 74 I HA -0.180 4.030 4.170 0.067 0.000 0.245 74 I C 3.298 179.374 176.117 -0.068 0.000 1.100 74 I CA 1.007 62.338 61.300 0.052 0.000 1.374 74 I CB -0.232 37.824 38.000 0.093 0.000 1.057 74 I HN 0.250 nan 8.210 nan 0.000 0.413 75 A N 0.869 123.650 122.820 -0.064 0.000 1.902 75 A HA -0.148 4.212 4.320 0.067 0.000 0.217 75 A C 2.308 179.801 177.584 -0.150 0.000 1.181 75 A CA 1.385 53.356 52.037 -0.109 0.000 0.623 75 A CB -0.812 18.155 19.000 -0.055 0.000 0.818 75 A HN 0.368 nan 8.150 nan 0.000 0.443 76 L N -0.857 120.302 121.223 -0.106 0.000 2.056 76 L HA -0.179 4.201 4.340 0.067 0.000 0.207 76 L C 3.117 179.917 176.870 -0.118 0.000 1.078 76 L CA 1.007 55.787 54.840 -0.101 0.000 0.749 76 L CB -0.527 41.493 42.059 -0.066 0.000 0.901 76 L HN 0.444 nan 8.230 nan 0.000 0.433 77 A N -0.378 122.372 122.820 -0.117 0.000 1.902 77 A HA -0.266 4.094 4.320 0.067 0.000 0.217 77 A C 2.333 179.733 177.584 -0.307 0.000 1.181 77 A CA 1.907 53.887 52.037 -0.096 0.000 0.623 77 A CB -0.540 18.487 19.000 0.045 0.000 0.818 77 A HN 0.380 nan 8.150 nan 0.000 0.443 78 M N -0.164 119.016 119.600 -0.700 0.000 2.099 78 M HA -0.088 4.432 4.480 0.067 0.000 0.262 78 M C 1.816 177.909 176.300 -0.345 0.000 1.067 78 M CA 1.782 56.506 55.300 -0.961 0.000 1.124 78 M CB -0.679 31.299 32.600 -1.037 0.000 1.353 78 M HN 0.336 nan 8.290 nan 0.000 0.410 79 I N 1.023 121.462 120.570 -0.220 0.000 2.226 79 I HA -0.203 4.007 4.170 0.067 0.000 0.245 79 I C 2.702 178.808 176.117 -0.019 0.000 1.100 79 I CA 1.418 62.658 61.300 -0.100 0.000 1.374 79 I CB -1.896 36.047 38.000 -0.095 0.000 1.057 79 I HN 0.280 nan 8.210 nan 0.000 0.413 80 A N 0.950 123.760 122.820 -0.017 0.000 1.902 80 A HA -0.136 4.225 4.320 0.067 0.000 0.217 80 A C 2.577 180.227 177.584 0.109 0.000 1.181 80 A CA 2.072 54.170 52.037 0.103 0.000 0.623 80 A CB -0.735 18.311 19.000 0.078 0.000 0.818 80 A HN 0.417 nan 8.150 nan 0.000 0.443 81 A N -0.679 122.171 122.820 0.049 0.000 1.898 81 A HA 0.031 4.392 4.320 0.067 0.000 0.216 81 A C 2.128 179.751 177.584 0.065 0.000 1.181 81 A CA 1.646 53.730 52.037 0.078 0.000 0.620 81 A CB -0.590 18.495 19.000 0.142 0.000 0.819 81 A HN 0.667 nan 8.150 nan 0.000 0.442 82 L N -0.277 120.970 121.223 0.040 0.000 2.017 82 L HA -0.088 4.292 4.340 0.067 0.000 0.208 82 L C 1.928 178.830 176.870 0.054 0.000 1.073 82 L CA 2.230 57.094 54.840 0.040 0.000 0.745 82 L CB -0.358 41.709 42.059 0.014 0.000 0.894 82 L HN 0.313 nan 8.230 nan 0.000 0.432 83 K N -0.835 119.622 120.400 0.096 0.000 2.404 83 K HA 0.308 4.669 4.320 0.067 0.000 0.194 83 K C 0.738 177.363 176.600 0.042 0.000 1.023 83 K CA 0.568 56.932 56.287 0.128 0.000 1.094 83 K CB 0.187 32.846 32.500 0.265 0.000 0.841 83 K HN 0.513 nan 8.250 nan 0.000 0.523 84 G N 1.216 110.029 108.800 0.023 0.000 2.203 84 G HA2 -0.251 3.749 3.960 0.067 0.000 0.231 84 G HA3 -0.251 3.749 3.960 0.067 0.000 0.231 84 G C -0.648 174.097 174.900 -0.259 0.000 1.058 84 G CA -0.375 44.658 45.100 -0.112 0.000 0.781 84 G HN 0.188 nan 8.290 nan 0.000 0.496 85 Y N -0.892 119.409 120.300 0.002 0.000 2.528 85 Y HA 0.720 5.309 4.550 0.066 0.000 0.335 85 Y C 1.067 176.971 175.900 0.007 0.000 1.093 85 Y CA -1.036 57.065 58.100 0.002 0.000 1.134 85 Y CB 1.284 39.742 38.460 -0.004 0.000 1.253 85 Y HN 0.106 nan 8.280 nan 0.000 0.478 86 R N 1.905 122.509 120.500 0.173 0.000 2.204 86 R HA 0.353 4.733 4.340 0.067 0.000 0.341 86 R C -0.963 175.400 176.300 0.104 0.000 1.035 86 R CA -0.513 55.649 56.100 0.104 0.000 0.887 86 R CB 0.597 30.940 30.300 0.071 0.000 1.114 86 R HN 0.485 nan 8.270 nan 0.000 0.473 87 M N 2.684 122.335 119.600 0.084 0.000 2.233 87 M HA 0.246 4.766 4.480 0.067 0.000 0.355 87 M C -0.882 175.446 176.300 0.047 0.000 1.191 87 M CA 0.124 55.458 55.300 0.058 0.000 1.101 87 M CB 0.912 33.538 32.600 0.044 0.000 1.592 87 M HN 0.231 nan 8.290 nan 0.000 0.461 88 K N 5.924 126.346 120.400 0.037 0.000 2.413 88 K HA 0.580 4.940 4.320 0.067 0.000 0.257 88 K C -1.641 174.976 176.600 0.029 0.000 0.946 88 K CA -0.454 55.854 56.287 0.034 0.000 0.823 88 K CB 1.395 33.915 32.500 0.033 0.000 1.109 88 K HN 0.663 nan 8.250 nan 0.000 0.427 89 L N 4.393 125.634 121.223 0.031 0.000 2.333 89 L HA 0.461 4.842 4.340 0.067 0.000 0.280 89 L C -0.912 175.977 176.870 0.032 0.000 1.004 89 L CA -1.179 53.679 54.840 0.031 0.000 0.820 89 L CB 1.005 43.083 42.059 0.032 0.000 1.247 89 L HN 0.284 nan 8.230 nan 0.000 0.416 90 L N 5.279 126.523 121.223 0.035 0.000 2.309 90 L HA 0.715 5.095 4.340 0.067 0.000 0.282 90 L C -0.024 176.869 176.870 0.038 0.000 1.036 90 L CA -0.010 54.851 54.840 0.035 0.000 0.806 90 L CB 1.614 43.696 42.059 0.037 0.000 1.220 90 L HN 0.628 nan 8.230 nan 0.000 0.429 91 M N 1.932 121.551 119.600 0.032 0.000 2.643 91 M HA 0.603 5.124 4.480 0.067 0.000 0.276 91 M C -3.046 173.268 176.300 0.023 0.000 1.200 91 M CA -1.607 53.711 55.300 0.030 0.000 0.863 91 M CB 2.411 35.028 32.600 0.028 0.000 1.711 91 M HN 0.110 nan 8.290 nan 0.000 0.492 92 P HA 0.109 nan 4.420 nan 0.000 0.274 92 P C -0.706 176.600 177.300 0.011 0.000 1.231 92 P CA 0.203 63.311 63.100 0.014 0.000 0.790 92 P CB 0.447 32.153 31.700 0.011 0.000 0.951 93 D N 1.751 122.156 120.400 0.009 0.000 2.948 93 D HA -0.052 4.628 4.640 0.067 0.000 0.241 93 D C 0.068 176.371 176.300 0.005 0.000 1.198 93 D CA 0.178 54.182 54.000 0.008 0.000 0.926 93 D CB -1.524 39.281 40.800 0.007 0.000 1.151 93 D HN 0.261 nan 8.370 nan 0.000 0.441 94 N N -0.388 118.315 118.700 0.004 0.000 2.451 94 N HA 0.086 4.866 4.740 0.067 0.000 0.271 94 N C -0.544 174.967 175.510 0.001 0.000 1.410 94 N CA -0.519 52.532 53.050 0.002 0.000 0.884 94 N CB 0.115 38.602 38.487 -0.000 0.000 1.332 94 N HN -0.057 nan 8.380 nan 0.000 0.498 95 M N 1.244 120.845 119.600 0.002 0.000 2.249 95 M HA 0.295 4.815 4.480 0.067 0.000 0.351 95 M C 0.774 177.074 176.300 -0.001 0.000 1.180 95 M CA -0.542 54.759 55.300 0.000 0.000 1.127 95 M CB 1.206 33.808 32.600 0.004 0.000 1.546 95 M HN 0.391 nan 8.290 nan 0.000 0.461 96 S N 2.024 117.721 115.700 -0.005 0.000 2.587 96 S HA 0.032 4.542 4.470 0.067 0.000 0.260 96 S C 0.828 175.426 174.600 -0.004 0.000 1.353 96 S CA -0.183 58.015 58.200 -0.004 0.000 0.995 96 S CB 0.741 63.937 63.200 -0.008 0.000 0.912 96 S HN 0.680 nan 8.310 nan 0.000 0.568 97 Q N 0.155 119.954 119.800 -0.003 0.000 2.245 97 Q HA 0.031 4.411 4.340 0.067 0.000 0.201 97 Q C 1.915 177.911 176.000 -0.006 0.000 0.955 97 Q CA 1.592 57.393 55.803 -0.003 0.000 0.870 97 Q CB -0.189 28.547 28.738 -0.002 0.000 0.945 97 Q HN 0.873 nan 8.270 nan 0.000 0.461 98 E N -0.620 119.575 120.200 -0.008 0.000 2.112 98 E HA -0.130 4.260 4.350 0.067 0.000 0.190 98 E C 1.887 178.477 176.600 -0.016 0.000 0.979 98 E CA 0.453 56.845 56.400 -0.013 0.000 0.814 98 E CB 0.007 29.699 29.700 -0.013 0.000 0.762 98 E HN 0.207 nan 8.360 nan 0.000 0.460 99 R N 0.949 121.439 120.500 -0.017 0.000 2.096 99 R HA -0.083 4.297 4.340 0.067 0.000 0.235 99 R C 2.209 178.507 176.300 -0.003 0.000 1.127 99 R CA 1.192 57.281 56.100 -0.019 0.000 0.968 99 R CB 0.116 30.404 30.300 -0.021 0.000 0.861 99 R HN -0.005 nan 8.270 nan 0.000 0.440 100 R N -0.508 119.992 120.500 0.000 0.000 2.090 100 R HA -0.002 4.378 4.340 0.067 0.000 0.228 100 R C 2.243 178.548 176.300 0.009 0.000 1.110 100 R CA 1.117 57.222 56.100 0.009 0.000 0.973 100 R CB -0.174 30.130 30.300 0.007 0.000 0.869 100 R HN 0.217 nan 8.270 nan 0.000 0.440 101 A N 1.203 124.022 122.820 -0.002 0.000 1.972 101 A HA -0.084 4.276 4.320 0.067 0.000 0.219 101 A C 2.319 179.892 177.584 -0.018 0.000 1.169 101 A CA 1.543 53.573 52.037 -0.012 0.000 0.635 101 A CB -0.484 18.504 19.000 -0.020 0.000 0.810 101 A HN 0.380 nan 8.150 nan 0.000 0.446 102 A N -0.657 122.161 122.820 -0.004 0.000 1.972 102 A HA -0.096 4.264 4.320 0.067 0.000 0.219 102 A C 2.206 179.839 177.584 0.083 0.000 1.169 102 A CA 1.832 53.878 52.037 0.014 0.000 0.635 102 A CB -0.439 18.576 19.000 0.025 0.000 0.810 102 A HN 0.553 nan 8.150 nan 0.000 0.446 103 M N -2.033 117.619 119.600 0.087 0.000 2.325 103 M HA 0.052 4.573 4.480 0.067 0.000 0.265 103 M C 2.296 178.675 176.300 0.131 0.000 1.094 103 M CA 0.846 56.231 55.300 0.142 0.000 1.161 103 M CB -0.083 32.569 32.600 0.087 0.000 1.358 103 M HN 0.249 nan 8.290 nan 0.000 0.446 104 R N 0.478 121.015 120.500 0.061 0.000 2.148 104 R HA -0.018 4.362 4.340 0.067 0.000 0.227 104 R C 2.253 178.562 176.300 0.014 0.000 1.103 104 R CA 1.161 57.286 56.100 0.042 0.000 0.983 104 R CB -0.388 29.923 30.300 0.018 0.000 0.874 104 R HN 0.353 nan 8.270 nan 0.000 0.451 105 A N 0.107 122.897 122.820 -0.050 0.000 1.978 105 A HA -0.186 4.174 4.320 0.067 0.000 0.220 105 A C 1.410 178.893 177.584 -0.169 0.000 1.170 105 A CA 1.204 53.142 52.037 -0.164 0.000 0.636 105 A CB -0.545 18.265 19.000 -0.316 0.000 0.810 105 A HN 0.407 nan 8.150 nan 0.000 0.448 106 Y N -1.093 119.214 120.300 0.013 0.000 2.490 106 Y HA 0.315 4.895 4.550 0.049 0.000 0.281 106 Y C 1.823 177.735 175.900 0.020 0.000 1.174 106 Y CA 0.436 58.547 58.100 0.017 0.000 1.295 106 Y CB 0.161 38.633 38.460 0.019 0.000 1.062 106 Y HN 0.472 nan 8.280 nan 0.000 0.522 107 G N 0.009 108.891 108.800 0.136 0.000 2.141 107 G HA2 -0.225 3.775 3.960 0.067 0.000 0.242 107 G HA3 -0.225 3.775 3.960 0.067 0.000 0.242 107 G C 0.274 175.227 174.900 0.089 0.000 0.982 107 G CA -0.146 45.009 45.100 0.092 0.000 0.662 107 G HN 0.567 nan 8.290 nan 0.000 0.527 108 A N -0.134 122.749 122.820 0.105 0.000 2.351 108 A HA 0.632 4.992 4.320 0.067 0.000 0.257 108 A C 0.471 178.091 177.584 0.059 0.000 1.087 108 A CA 0.499 52.585 52.037 0.081 0.000 0.798 108 A CB 0.519 19.570 19.000 0.085 0.000 1.033 108 A HN 0.636 nan 8.150 nan 0.000 0.488 109 E N 1.830 122.060 120.200 0.049 0.000 2.174 109 E HA 0.474 4.865 4.350 0.067 0.000 0.282 109 E C -1.262 175.360 176.600 0.036 0.000 0.992 109 E CA -0.364 56.059 56.400 0.039 0.000 0.803 109 E CB 0.524 30.245 29.700 0.035 0.000 1.090 109 E HN 0.591 nan 8.360 nan 0.000 0.396 110 L N 6.067 127.309 121.223 0.031 0.000 2.282 110 L HA 0.456 4.836 4.340 0.067 0.000 0.288 110 L C -0.072 176.812 176.870 0.025 0.000 1.033 110 L CA -0.716 54.142 54.840 0.029 0.000 0.807 110 L CB 1.091 43.166 42.059 0.027 0.000 1.209 110 L HN 0.532 nan 8.230 nan 0.000 0.423 111 I N 4.814 125.399 120.570 0.025 0.000 2.328 111 I HA 0.315 4.525 4.170 0.067 0.000 0.287 111 I C -0.170 175.960 176.117 0.022 0.000 1.012 111 I CA -0.382 60.932 61.300 0.023 0.000 1.195 111 I CB 1.322 39.336 38.000 0.024 0.000 1.350 111 I HN 0.414 nan 8.210 nan 0.000 0.464 112 L N 7.114 128.348 121.223 0.019 0.000 2.350 112 L HA 0.579 4.959 4.340 0.067 0.000 0.275 112 L C 0.189 177.068 176.870 0.016 0.000 1.099 112 L CA -0.809 54.041 54.840 0.017 0.000 0.808 112 L CB 1.284 43.352 42.059 0.014 0.000 1.149 112 L HN 0.383 nan 8.230 nan 0.000 0.442 113 V N -1.642 118.282 119.914 0.016 0.000 3.166 113 V HA 0.677 4.838 4.120 0.067 0.000 0.317 113 V C 0.321 176.422 176.094 0.012 0.000 1.136 113 V CA -0.748 61.561 62.300 0.015 0.000 1.035 113 V CB 1.534 33.367 31.823 0.017 0.000 1.110 113 V HN 0.850 nan 8.190 nan 0.000 0.450 114 T N -1.133 113.427 114.554 0.009 0.000 2.813 114 T HA 0.311 4.701 4.350 0.067 0.000 0.297 114 T C 0.823 175.527 174.700 0.006 0.000 1.036 114 T CA 0.037 62.141 62.100 0.007 0.000 1.044 114 T CB 0.666 69.537 68.868 0.005 0.000 0.993 114 T HN 0.780 nan 8.240 nan 0.000 0.535 115 K N 0.555 120.957 120.400 0.003 0.000 2.103 115 K HA -0.148 4.212 4.320 0.067 0.000 0.207 115 K C 2.280 178.880 176.600 -0.000 0.000 1.048 115 K CA 1.716 58.004 56.287 0.001 0.000 0.930 115 K CB -0.178 32.321 32.500 -0.001 0.000 0.716 115 K HN 0.638 nan 8.250 nan 0.000 0.444 116 E N 1.078 121.278 120.200 0.000 0.000 2.070 116 E HA -0.215 4.175 4.350 0.067 0.000 0.197 116 E C 1.990 178.590 176.600 -0.000 0.000 1.004 116 E CA 1.433 57.832 56.400 -0.001 0.000 0.805 116 E CB -0.096 29.604 29.700 -0.000 0.000 0.744 116 E HN 0.295 nan 8.360 nan 0.000 0.451 117 Q N -0.351 119.451 119.800 0.003 0.000 2.167 117 Q HA 0.038 4.418 4.340 0.067 0.000 0.202 117 Q C 1.060 177.063 176.000 0.006 0.000 0.970 117 Q CA 0.599 56.405 55.803 0.006 0.000 0.855 117 Q CB -0.154 28.590 28.738 0.009 0.000 0.911 117 Q HN 0.320 nan 8.270 nan 0.000 0.438 118 G N 0.338 109.141 108.800 0.005 0.000 2.726 118 G HA2 -0.374 3.626 3.960 0.067 0.000 0.261 118 G HA3 -0.374 3.626 3.960 0.067 0.000 0.261 118 G C 0.448 175.356 174.900 0.013 0.000 1.352 118 G CA 0.213 45.316 45.100 0.005 0.000 0.906 118 G HN 0.260 nan 8.290 nan 0.000 0.566 119 M N -1.093 118.515 119.600 0.013 0.000 2.144 119 M HA -0.118 4.402 4.480 0.067 0.000 0.260 119 M C 2.325 178.645 176.300 0.033 0.000 1.067 119 M CA 2.339 57.656 55.300 0.028 0.000 1.095 119 M CB -0.286 32.331 32.600 0.028 0.000 1.365 119 M HN 0.636 nan 8.290 nan 0.000 0.406 120 E N 0.135 120.346 120.200 0.019 0.000 2.152 120 E HA -0.065 4.325 4.350 0.067 0.000 0.192 120 E C 1.936 178.551 176.600 0.025 0.000 0.983 120 E CA 1.427 57.840 56.400 0.021 0.000 0.818 120 E CB -0.504 29.200 29.700 0.007 0.000 0.758 120 E HN 0.461 nan 8.360 nan 0.000 0.467 121 G N 0.125 108.937 108.800 0.020 0.000 2.408 121 G HA2 -0.173 3.828 3.960 0.067 0.000 0.217 121 G HA3 -0.173 3.828 3.960 0.067 0.000 0.217 121 G C 1.666 176.582 174.900 0.027 0.000 1.150 121 G CA 0.878 45.990 45.100 0.021 0.000 0.776 121 G HN 0.404 nan 8.290 nan 0.000 0.542 122 A N 0.879 123.718 122.820 0.032 0.000 1.898 122 A HA 0.012 4.372 4.320 0.067 0.000 0.216 122 A C 2.489 180.102 177.584 0.049 0.000 1.181 122 A CA 1.391 53.451 52.037 0.039 0.000 0.620 122 A CB -0.331 18.695 19.000 0.043 0.000 0.819 122 A HN 0.204 nan 8.150 nan 0.000 0.442 123 R N 0.268 120.804 120.500 0.059 0.000 2.083 123 R HA -0.145 4.235 4.340 0.067 0.000 0.237 123 R C 1.601 177.934 176.300 0.056 0.000 1.137 123 R CA 1.729 57.873 56.100 0.073 0.000 0.951 123 R CB -0.925 29.423 30.300 0.080 0.000 0.851 123 R HN 0.552 nan 8.270 nan 0.000 0.434 124 D N 0.815 121.241 120.400 0.043 0.000 2.097 124 D HA -0.155 4.526 4.640 0.067 0.000 0.195 124 D C 1.974 178.293 176.300 0.032 0.000 0.989 124 D CA 0.749 54.770 54.000 0.035 0.000 0.827 124 D CB -0.363 40.454 40.800 0.028 0.000 0.966 124 D HN 0.046 nan 8.370 nan 0.000 0.456 125 L N 1.011 122.252 121.223 0.031 0.000 2.046 125 L HA -0.101 4.279 4.340 0.067 0.000 0.208 125 L C 2.135 179.022 176.870 0.030 0.000 1.077 125 L CA 1.847 56.704 54.840 0.027 0.000 0.747 125 L CB -0.842 41.232 42.059 0.026 0.000 0.896 125 L HN -0.016 nan 8.230 nan 0.000 0.432 126 A N -0.644 122.198 122.820 0.036 0.000 1.883 126 A HA -0.222 4.138 4.320 0.067 0.000 0.217 126 A C 2.245 179.849 177.584 0.034 0.000 1.186 126 A CA 2.001 54.060 52.037 0.037 0.000 0.624 126 A CB -1.100 17.928 19.000 0.046 0.000 0.822 126 A HN 0.481 nan 8.150 nan 0.000 0.444 127 L N -0.197 121.048 121.223 0.037 0.000 2.046 127 L HA -0.087 4.294 4.340 0.067 0.000 0.208 127 L C 2.683 179.569 176.870 0.026 0.000 1.077 127 L CA 2.228 57.087 54.840 0.033 0.000 0.747 127 L CB -1.025 41.055 42.059 0.036 0.000 0.896 127 L HN 0.370 nan 8.230 nan 0.000 0.432 128 A N -0.644 122.190 122.820 0.025 0.000 1.865 128 A HA -0.268 4.092 4.320 0.067 0.000 0.217 128 A C 2.298 179.894 177.584 0.020 0.000 1.191 128 A CA 2.293 54.343 52.037 0.021 0.000 0.623 128 A CB -0.612 18.399 19.000 0.020 0.000 0.826 128 A HN 0.528 nan 8.150 nan 0.000 0.444 129 M N 0.529 120.142 119.600 0.021 0.000 2.149 129 M HA -0.186 4.334 4.480 0.067 0.000 0.261 129 M C 2.486 178.798 176.300 0.020 0.000 1.064 129 M CA 1.956 57.268 55.300 0.021 0.000 1.102 129 M CB -0.471 32.143 32.600 0.023 0.000 1.369 129 M HN 0.688 nan 8.290 nan 0.000 0.408 130 S N 0.039 115.751 115.700 0.021 0.000 2.387 130 S HA -0.121 4.389 4.470 0.067 0.000 0.226 130 S C 1.591 176.201 174.600 0.017 0.000 1.026 130 S CA 1.133 59.344 58.200 0.019 0.000 0.972 130 S CB -0.529 62.682 63.200 0.019 0.000 0.814 130 S HN 0.529 nan 8.310 nan 0.000 0.477 131 E N 1.008 121.218 120.200 0.017 0.000 2.204 131 E HA 0.006 4.396 4.350 0.067 0.000 0.194 131 E C 1.991 178.599 176.600 0.013 0.000 0.989 131 E CA 0.599 57.008 56.400 0.014 0.000 0.824 131 E CB -0.106 29.602 29.700 0.014 0.000 0.756 131 E HN 0.466 nan 8.360 nan 0.000 0.477 132 R N -0.317 120.191 120.500 0.014 0.000 2.313 132 R HA 0.046 4.426 4.340 0.067 0.000 0.199 132 R C 0.896 177.204 176.300 0.014 0.000 0.958 132 R CA 0.556 56.664 56.100 0.013 0.000 1.047 132 R CB 0.261 30.570 30.300 0.014 0.000 0.955 132 R HN 0.222 nan 8.270 nan 0.000 0.481 133 G N 0.919 109.728 108.800 0.015 0.000 2.176 133 G HA2 -0.303 3.698 3.960 0.067 0.000 0.252 133 G HA3 -0.303 3.698 3.960 0.067 0.000 0.252 133 G C 0.354 175.265 174.900 0.018 0.000 1.024 133 G CA 0.360 45.469 45.100 0.016 0.000 0.755 133 G HN 0.495 nan 8.290 nan 0.000 0.507 134 E N -0.416 119.796 120.200 0.020 0.000 2.478 134 E HA 0.408 4.798 4.350 0.067 0.000 0.194 134 E C 1.314 177.930 176.600 0.027 0.000 1.045 134 E CA 0.463 56.876 56.400 0.022 0.000 0.868 134 E CB 0.505 30.217 29.700 0.021 0.000 0.885 134 E HN 1.107 nan 8.360 nan 0.000 0.505 135 G N 1.262 110.078 108.800 0.026 0.000 2.325 135 G HA2 0.148 4.148 3.960 0.067 0.000 0.297 135 G HA3 0.148 4.148 3.960 0.067 0.000 0.297 135 G C -1.829 173.085 174.900 0.023 0.000 1.448 135 G CA -1.131 43.987 45.100 0.031 0.000 0.838 135 G HN -0.064 nan 8.290 nan 0.000 0.579 136 K N 0.476 120.888 120.400 0.020 0.000 2.285 136 K HA 0.607 4.967 4.320 0.067 0.000 0.286 136 K C -0.157 176.442 176.600 -0.002 0.000 1.072 136 K CA -0.641 55.650 56.287 0.006 0.000 0.913 136 K CB 0.976 33.475 32.500 -0.002 0.000 1.067 136 K HN 0.574 nan 8.250 nan 0.000 0.479 137 L N 5.882 127.107 121.223 0.003 0.000 2.367 137 L HA 0.203 4.583 4.340 0.067 0.000 0.275 137 L C 0.218 177.085 176.870 -0.005 0.000 1.129 137 L CA 0.412 55.256 54.840 0.006 0.000 0.839 137 L CB 0.513 42.584 42.059 0.019 0.000 1.133 137 L HN 0.912 nan 8.230 nan 0.000 0.453 138 L N 1.965 123.182 121.223 -0.011 0.000 2.168 138 L HA 0.118 4.498 4.340 0.067 0.000 0.203 138 L C 0.310 177.174 176.870 -0.009 0.000 1.078 138 L CA 0.288 55.113 54.840 -0.025 0.000 0.780 138 L CB -0.185 41.846 42.059 -0.046 0.000 0.939 138 L HN 0.795 nan 8.230 nan 0.000 0.451 139 D N 0.979 121.386 120.400 0.011 0.000 3.082 139 D HA -0.219 4.462 4.640 0.067 0.000 0.234 139 D C 1.320 177.624 176.300 0.006 0.000 1.159 139 D CA 0.814 54.842 54.000 0.045 0.000 0.875 139 D CB -0.140 40.697 40.800 0.062 0.000 0.946 139 D HN 0.616 nan 8.370 nan 0.000 0.411 140 Q N -0.041 119.705 119.800 -0.091 0.000 2.248 140 Q HA -0.216 4.164 4.340 0.067 0.000 0.208 140 Q C 1.625 177.484 176.000 -0.235 0.000 0.984 140 Q CA 1.522 57.198 55.803 -0.212 0.000 0.875 140 Q CB -0.394 28.120 28.738 -0.373 0.000 0.910 140 Q HN 0.529 nan 8.270 nan 0.000 0.433 141 F N 0.967 120.944 119.950 0.046 0.000 2.615 141 F HA 0.095 4.664 4.527 0.070 0.000 0.297 141 F C 1.520 177.311 175.800 -0.016 0.000 1.124 141 F CA 0.567 58.576 58.000 0.014 0.000 1.451 141 F CB 0.170 39.172 39.000 0.003 0.000 1.103 141 F HN 0.177 nan 8.300 nan 0.000 0.569 142 N N -1.281 117.506 118.700 0.145 0.000 2.166 142 N HA -0.015 4.766 4.740 0.067 0.000 0.213 142 N C -0.064 175.468 175.510 0.038 0.000 1.222 142 N CA 0.085 53.181 53.050 0.077 0.000 0.900 142 N CB 0.038 38.564 38.487 0.065 0.000 1.055 142 N HN 0.034 nan 8.380 nan 0.000 0.515 143 N N 3.094 121.811 118.700 0.029 0.000 2.405 143 N HA 0.118 4.898 4.740 0.067 0.000 0.260 143 N C -1.815 173.704 175.510 0.014 0.000 1.152 143 N CA -1.391 51.664 53.050 0.009 0.000 0.948 143 N CB 1.569 40.055 38.487 -0.002 0.000 1.111 143 N HN -0.065 nan 8.380 nan 0.000 0.485 144 P HA -0.084 nan 4.420 nan 0.000 0.221 144 P C 0.297 177.618 177.300 0.034 0.000 1.145 144 P CA 0.973 64.069 63.100 -0.006 0.000 0.795 144 P CB 0.363 32.028 31.700 -0.060 0.000 0.775 145 D N -1.563 118.857 120.400 0.034 0.000 2.310 145 D HA -0.117 4.563 4.640 0.067 0.000 0.212 145 D C 1.712 178.086 176.300 0.123 0.000 0.965 145 D CA 0.646 54.709 54.000 0.105 0.000 0.879 145 D CB -0.549 40.284 40.800 0.055 0.000 0.921 145 D HN 0.180 nan 8.370 nan 0.000 0.510 146 N N 1.351 120.102 118.700 0.085 0.000 2.083 146 N HA -0.076 4.704 4.740 0.067 0.000 0.190 146 N C -1.105 174.506 175.510 0.168 0.000 1.047 146 N CA 1.162 54.266 53.050 0.089 0.000 0.845 146 N CB -0.988 37.540 38.487 0.068 0.000 1.025 146 N HN 0.033 nan 8.380 nan 0.000 0.428 147 P HA -0.140 nan 4.420 nan 0.000 0.220 147 P C 1.253 178.708 177.300 0.258 0.000 1.148 147 P CA 0.963 64.218 63.100 0.258 0.000 0.803 147 P CB -0.324 31.477 31.700 0.168 0.000 0.782 148 Y N 1.802 122.143 120.300 0.068 0.000 2.207 148 Y HA -0.135 4.457 4.550 0.069 0.000 0.287 148 Y C 2.538 178.472 175.900 0.056 0.000 1.156 148 Y CA 1.176 59.322 58.100 0.077 0.000 1.182 148 Y CB -1.188 37.288 38.460 0.027 0.000 0.979 148 Y HN -0.051 nan 8.280 nan 0.000 0.521 149 A N -0.730 122.026 122.820 -0.107 0.000 1.933 149 A HA -0.219 4.141 4.320 0.067 0.000 0.218 149 A C 1.816 179.168 177.584 -0.386 0.000 1.175 149 A CA 2.031 53.870 52.037 -0.331 0.000 0.628 149 A CB -1.046 17.726 19.000 -0.380 0.000 0.814 149 A HN 0.704 nan 8.150 nan 0.000 0.444 150 H N -3.508 115.551 119.070 -0.019 0.000 2.470 150 H HA -0.010 4.584 4.556 0.063 0.000 0.289 150 H C 1.799 177.104 175.328 -0.039 0.000 1.033 150 H CA 1.445 57.481 56.048 -0.020 0.000 1.331 150 H CB -0.163 29.626 29.762 0.044 0.000 1.414 150 H HN 0.656 nan 8.280 nan 0.000 0.545 151 Y N 1.584 121.865 120.300 -0.033 0.000 2.293 151 Y HA -0.198 4.392 4.550 0.066 0.000 0.291 151 Y C 2.344 178.126 175.900 -0.198 0.000 1.137 151 Y CA 1.643 59.722 58.100 -0.034 0.000 1.202 151 Y CB -0.173 38.324 38.460 0.061 0.000 0.990 151 Y HN 0.242 nan 8.280 nan 0.000 0.537 152 T N -4.486 109.843 114.554 -0.375 0.000 3.037 152 T HA 0.065 4.455 4.350 0.067 0.000 0.252 152 T C 1.438 175.881 174.700 -0.428 0.000 1.073 152 T CA 0.963 62.764 62.100 -0.497 0.000 1.091 152 T CB -0.434 68.119 68.868 -0.526 0.000 0.935 152 T HN 0.453 nan 8.240 nan 0.000 0.488 153 T N -1.003 113.342 114.554 -0.347 0.000 3.272 153 T HA 0.104 4.494 4.350 0.067 0.000 0.247 153 T C 2.056 176.624 174.700 -0.220 0.000 0.990 153 T CA 0.799 62.738 62.100 -0.268 0.000 1.213 153 T CB -0.671 68.075 68.868 -0.205 0.000 1.124 153 T HN 0.172 nan 8.240 nan 0.000 0.401 154 T N 1.993 116.472 114.554 -0.124 0.000 2.635 154 T HA 0.020 4.410 4.350 0.067 0.000 0.267 154 T C 2.211 176.850 174.700 -0.102 0.000 1.040 154 T CA 1.798 63.889 62.100 -0.015 0.000 1.156 154 T CB -1.247 67.749 68.868 0.213 0.000 0.863 154 T HN 0.594 nan 8.240 nan 0.000 0.430 155 G N 2.378 111.061 108.800 -0.194 0.000 2.433 155 G HA2 -0.129 3.871 3.960 0.067 0.000 0.216 155 G HA3 -0.129 3.871 3.960 0.067 0.000 0.216 155 G C -0.680 173.940 174.900 -0.467 0.000 1.186 155 G CA 0.597 45.547 45.100 -0.250 0.000 0.779 155 G HN 0.405 nan 8.290 nan 0.000 0.543 156 P HA -0.029 nan 4.420 nan 0.000 0.218 156 P C 1.601 178.757 177.300 -0.241 0.000 1.148 156 P CA 1.273 63.835 63.100 -0.896 0.000 0.822 156 P CB 0.033 31.202 31.700 -0.885 0.000 0.784 157 E N -0.784 119.304 120.200 -0.186 0.000 2.047 157 E HA -0.117 4.273 4.350 0.067 0.000 0.191 157 E C 2.021 178.615 176.600 -0.010 0.000 0.987 157 E CA 0.868 57.224 56.400 -0.072 0.000 0.799 157 E CB -0.533 29.133 29.700 -0.056 0.000 0.752 157 E HN 0.238 nan 8.360 nan 0.000 0.449 158 I N 0.684 121.265 120.570 0.018 0.000 2.226 158 I HA -0.267 3.943 4.170 0.067 0.000 0.245 158 I C 2.393 178.568 176.117 0.098 0.000 1.100 158 I CA 1.046 62.385 61.300 0.065 0.000 1.374 158 I CB -0.357 37.703 38.000 0.100 0.000 1.057 158 I HN 0.396 nan 8.210 nan 0.000 0.413 159 W N 2.523 123.817 121.300 -0.011 0.000 2.358 159 W HA -0.246 4.453 4.660 0.064 0.000 0.303 159 W C 2.748 179.261 176.519 -0.011 0.000 1.208 159 W CA 1.587 58.958 57.345 0.043 0.000 1.274 159 W CB -0.224 29.384 29.460 0.246 0.000 1.138 159 W HN 0.115 nan 8.180 nan 0.000 0.515 160 R N 0.527 121.052 120.500 0.042 0.000 2.066 160 R HA -0.189 4.191 4.340 0.067 0.000 0.232 160 R C 2.383 178.591 176.300 -0.154 0.000 1.131 160 R CA 1.952 58.007 56.100 -0.075 0.000 0.955 160 R CB -0.652 29.646 30.300 -0.003 0.000 0.851 160 R HN 0.260 nan 8.270 nan 0.000 0.432 161 Q N -0.464 119.261 119.800 -0.124 0.000 2.170 161 Q HA -0.111 4.270 4.340 0.067 0.000 0.203 161 Q C 1.561 177.378 176.000 -0.306 0.000 0.976 161 Q CA 2.008 57.714 55.803 -0.162 0.000 0.858 161 Q CB 0.088 28.767 28.738 -0.097 0.000 0.907 161 Q HN 0.485 nan 8.270 nan 0.000 0.433 162 T N -3.222 111.117 114.554 -0.359 0.000 3.144 162 T HA 0.160 4.550 4.350 0.067 0.000 0.249 162 T C 0.538 174.962 174.700 -0.460 0.000 1.089 162 T CA 0.149 61.951 62.100 -0.496 0.000 0.989 162 T CB 0.229 68.832 68.868 -0.442 0.000 0.992 162 T HN 0.042 nan 8.240 nan 0.000 0.540 163 S N 0.792 116.235 115.700 -0.428 0.000 3.549 163 S HA -0.137 4.373 4.470 0.067 0.000 0.366 163 S C 1.583 175.808 174.600 -0.625 0.000 1.012 163 S CA 0.886 58.828 58.200 -0.430 0.000 1.141 163 S CB -1.916 61.115 63.200 -0.281 0.000 0.910 163 S HN 1.770 nan 8.310 nan 0.000 0.471 164 G N 0.281 108.419 108.800 -1.103 0.000 2.189 164 G HA2 -0.397 3.603 3.960 0.067 0.000 0.267 164 G HA3 -0.397 3.603 3.960 0.067 0.000 0.267 164 G C 0.680 175.138 174.900 -0.737 0.000 0.975 164 G CA 0.818 44.970 45.100 -1.581 0.000 0.644 164 G HN 0.671 nan 8.290 nan 0.000 0.537 165 R N -0.433 119.791 120.500 -0.459 0.000 2.236 165 R HA 0.292 4.672 4.340 0.067 0.000 0.208 165 R C 1.751 177.984 176.300 -0.112 0.000 1.036 165 R CA 0.357 56.322 56.100 -0.226 0.000 1.001 165 R CB 0.213 30.396 30.300 -0.194 0.000 0.896 165 R HN 0.618 nan 8.270 nan 0.000 0.464 166 I N 2.276 122.777 120.570 -0.114 0.000 2.906 166 I HA -0.197 4.013 4.170 0.067 0.000 0.302 166 I C 1.172 177.370 176.117 0.136 0.000 1.220 166 I CA 1.027 62.359 61.300 0.053 0.000 1.441 166 I CB 0.916 38.997 38.000 0.134 0.000 1.336 166 I HN 0.224 nan 8.210 nan 0.000 0.565 167 T N 3.380 118.044 114.554 0.184 0.000 2.955 167 T HA 0.268 4.658 4.350 0.067 0.000 0.251 167 T C 0.475 175.188 174.700 0.020 0.000 1.002 167 T CA -0.061 62.127 62.100 0.146 0.000 0.970 167 T CB -0.021 68.988 68.868 0.235 0.000 1.091 167 T HN 0.677 nan 8.240 nan 0.000 0.495 168 H N -0.426 118.739 119.070 0.158 0.000 2.806 168 H HA 0.550 5.146 4.556 0.066 0.000 0.367 168 H C -2.113 173.366 175.328 0.251 0.000 1.136 168 H CA -0.879 55.273 56.048 0.173 0.000 1.178 168 H CB 2.331 32.166 29.762 0.121 0.000 1.718 168 H HN 0.200 nan 8.280 nan 0.000 0.540 169 F N 2.595 122.661 119.950 0.193 0.000 2.518 169 F HA 0.423 4.988 4.527 0.063 0.000 0.323 169 F C -1.433 174.450 175.800 0.139 0.000 1.129 169 F CA -0.600 57.492 58.000 0.153 0.000 0.920 169 F CB 1.116 40.192 39.000 0.127 0.000 1.160 169 F HN 0.181 nan 8.300 nan 0.000 0.440 170 V N 4.878 124.454 119.914 -0.564 0.000 2.448 170 V HA 0.675 4.835 4.120 0.067 0.000 0.295 170 V C -0.676 175.037 176.094 -0.636 0.000 1.025 170 V CA -0.559 61.490 62.300 -0.418 0.000 0.859 170 V CB 1.528 33.249 31.823 -0.169 0.000 0.988 170 V HN 0.808 nan 8.190 nan 0.000 0.431 171 S N 3.417 118.893 115.700 -0.374 0.000 2.572 171 S HA 0.517 5.027 4.470 0.067 0.000 0.274 171 S C -0.522 174.042 174.600 -0.059 0.000 1.150 171 S CA -0.487 57.570 58.200 -0.238 0.000 0.944 171 S CB 1.871 64.968 63.200 -0.171 0.000 1.071 171 S HN 0.649 nan 8.310 nan 0.000 0.479 172 S N 5.009 120.687 115.700 -0.036 0.000 2.505 172 S HA 0.362 4.872 4.470 0.067 0.000 0.276 172 S C -0.005 174.626 174.600 0.051 0.000 1.274 172 S CA -0.277 57.926 58.200 0.005 0.000 1.053 172 S CB 0.182 63.379 63.200 -0.005 0.000 0.919 172 S HN 0.734 nan 8.310 nan 0.000 0.490 173 M N 3.470 123.120 119.600 0.083 0.000 2.113 173 M HA 0.343 4.863 4.480 0.067 0.000 0.352 173 M C 1.152 177.579 176.300 0.211 0.000 1.170 173 M CA -0.418 54.972 55.300 0.150 0.000 1.053 173 M CB 1.117 33.816 32.600 0.164 0.000 1.601 173 M HN 0.842 nan 8.290 nan 0.000 0.459 174 G N 0.873 109.825 108.800 0.254 0.000 2.495 174 G HA2 -0.009 3.992 3.960 0.067 0.000 0.219 174 G HA3 -0.009 3.992 3.960 0.067 0.000 0.219 174 G C 1.195 176.452 174.900 0.595 0.000 1.875 174 G CA 0.531 45.841 45.100 0.350 0.000 0.757 174 G HN 0.626 nan 8.290 nan 0.000 0.682 175 T N -1.289 113.496 114.554 0.385 0.000 3.023 175 T HA 0.047 4.437 4.350 0.067 0.000 0.266 175 T C 1.681 176.539 174.700 0.263 0.000 1.093 175 T CA 2.554 64.864 62.100 0.349 0.000 1.129 175 T CB -0.569 68.299 68.868 -0.001 0.000 0.899 175 T HN 1.646 nan 8.240 nan 0.000 0.491 176 T N -3.108 111.589 114.554 0.239 0.000 5.686 176 T HA -0.199 4.192 4.350 0.067 0.000 0.270 176 T C 1.647 176.467 174.700 0.200 0.000 2.203 176 T CA 1.239 63.484 62.100 0.243 0.000 3.730 176 T CB -2.406 66.669 68.868 0.347 0.000 0.770 176 T HN 0.790 nan 8.240 nan 0.000 1.144 177 G N 0.864 109.755 108.800 0.151 0.000 2.422 177 G HA2 -0.047 3.953 3.960 0.067 0.000 0.218 177 G HA3 -0.047 3.953 3.960 0.067 0.000 0.218 177 G C 1.396 176.347 174.900 0.084 0.000 1.146 177 G CA 1.657 46.854 45.100 0.162 0.000 0.769 177 G HN 0.686 nan 8.290 nan 0.000 0.547 178 T N 0.837 115.282 114.554 -0.181 0.000 2.701 178 T HA -0.049 4.341 4.350 0.067 0.000 0.263 178 T C 2.279 176.970 174.700 -0.016 0.000 1.040 178 T CA 0.956 62.743 62.100 -0.522 0.000 1.147 178 T CB -0.153 68.462 68.868 -0.421 0.000 0.865 178 T HN 0.223 nan 8.240 nan 0.000 0.426 179 I N 0.770 121.433 120.570 0.155 0.000 2.286 179 I HA -0.210 4.000 4.170 0.067 0.000 0.248 179 I C 2.338 178.572 176.117 0.195 0.000 1.115 179 I CA 1.208 62.690 61.300 0.303 0.000 1.392 179 I CB -0.204 37.982 38.000 0.310 0.000 1.065 179 I HN 0.253 nan 8.210 nan 0.000 0.418 180 T N 0.253 114.901 114.554 0.156 0.000 2.674 180 T HA -0.125 4.265 4.350 0.067 0.000 0.265 180 T C 1.680 176.440 174.700 0.100 0.000 1.039 180 T CA 1.515 63.671 62.100 0.094 0.000 1.150 180 T CB -0.846 68.077 68.868 0.091 0.000 0.864 180 T HN 0.596 nan 8.240 nan 0.000 0.427 181 G N 0.654 109.549 108.800 0.157 0.000 2.402 181 G HA2 -0.130 3.870 3.960 0.067 0.000 0.216 181 G HA3 -0.130 3.870 3.960 0.067 0.000 0.216 181 G C 1.714 176.740 174.900 0.211 0.000 1.162 181 G CA 0.668 45.906 45.100 0.231 0.000 0.777 181 G HN 0.422 nan 8.290 nan 0.000 0.539 182 V N 0.692 120.658 119.914 0.087 0.000 2.358 182 V HA -0.149 4.012 4.120 0.067 0.000 0.246 182 V C 3.025 179.071 176.094 -0.080 0.000 1.047 182 V CA 2.130 64.374 62.300 -0.093 0.000 1.035 182 V CB -0.102 31.427 31.823 -0.489 0.000 0.658 182 V HN 0.481 nan 8.190 nan 0.000 0.452 183 S N -0.450 115.231 115.700 -0.031 0.000 2.368 183 S HA -0.232 4.278 4.470 0.067 0.000 0.225 183 S C 2.194 176.803 174.600 0.015 0.000 1.030 183 S CA 1.651 59.846 58.200 -0.009 0.000 0.999 183 S CB -0.257 62.963 63.200 0.033 0.000 0.844 183 S HN 0.516 nan 8.310 nan 0.000 0.459 184 R N -0.785 119.762 120.500 0.079 0.000 2.096 184 R HA -0.116 4.264 4.340 0.067 0.000 0.240 184 R C 2.145 178.571 176.300 0.209 0.000 1.139 184 R CA 2.088 58.257 56.100 0.115 0.000 0.952 184 R CB -0.564 29.808 30.300 0.120 0.000 0.854 184 R HN 0.587 nan 8.270 nan 0.000 0.436 185 F N 0.895 120.930 119.950 0.141 0.000 2.146 185 F HA -0.107 4.462 4.527 0.070 0.000 0.298 185 F C 1.803 177.475 175.800 -0.213 0.000 1.096 185 F CA 1.244 59.210 58.000 -0.057 0.000 1.275 185 F CB -0.008 38.857 39.000 -0.224 0.000 1.008 185 F HN -0.067 nan 8.300 nan 0.000 0.480 186 L N -0.078 121.021 121.223 -0.206 0.000 2.141 186 L HA -0.167 4.213 4.340 0.067 0.000 0.209 186 L C 2.527 179.160 176.870 -0.395 0.000 1.094 186 L CA 0.651 55.269 54.840 -0.370 0.000 0.763 186 L CB -0.652 41.319 42.059 -0.146 0.000 0.908 186 L HN 0.021 nan 8.230 nan 0.000 0.437 187 R N 0.730 121.082 120.500 -0.246 0.000 2.127 187 R HA -0.147 4.233 4.340 0.067 0.000 0.238 187 R C 1.733 177.871 176.300 -0.269 0.000 1.134 187 R CA 1.013 56.992 56.100 -0.202 0.000 0.975 187 R CB -0.583 29.643 30.300 -0.122 0.000 0.865 187 R HN 0.529 nan 8.270 nan 0.000 0.447 188 E N 0.848 120.826 120.200 -0.370 0.000 2.516 188 E HA -0.074 4.316 4.350 0.067 0.000 0.199 188 E C 0.042 176.359 176.600 -0.472 0.000 1.069 188 E CA 0.285 56.457 56.400 -0.380 0.000 0.876 188 E CB 0.176 29.630 29.700 -0.410 0.000 0.843 188 E HN 0.242 nan 8.360 nan 0.000 0.530 189 Q N 0.288 119.744 119.800 -0.573 0.000 2.227 189 Q HA 0.133 4.513 4.340 0.067 0.000 0.245 189 Q C 0.715 176.543 176.000 -0.286 0.000 0.926 189 Q CA -0.055 55.401 55.803 -0.579 0.000 0.895 189 Q CB 1.333 29.442 28.738 -1.048 0.000 1.230 189 Q HN 0.089 nan 8.270 nan 0.000 0.450 190 E N 1.327 121.431 120.200 -0.161 0.000 2.031 190 E HA -0.133 4.257 4.350 0.067 0.000 0.193 190 E C 0.174 176.756 176.600 -0.030 0.000 0.994 190 E CA 0.852 57.212 56.400 -0.067 0.000 0.800 190 E CB 0.259 29.950 29.700 -0.014 0.000 0.752 190 E HN 0.351 nan 8.360 nan 0.000 0.447 191 K N 1.971 122.393 120.400 0.037 0.000 2.412 191 K HA 0.062 4.422 4.320 0.067 0.000 0.281 191 K C -2.484 174.135 176.600 0.032 0.000 1.027 191 K CA -1.409 54.927 56.287 0.082 0.000 0.989 191 K CB 0.647 33.281 32.500 0.223 0.000 0.935 191 K HN -0.189 nan 8.250 nan 0.000 0.475 192 P HA 0.081 nan 4.420 nan 0.000 0.272 192 P C -1.355 175.944 177.300 -0.001 0.000 1.223 192 P CA -0.524 62.567 63.100 -0.014 0.000 0.784 192 P CB 0.921 32.611 31.700 -0.017 0.000 0.923 193 V N 1.419 121.318 119.914 -0.025 0.000 2.711 193 V HA 0.231 4.391 4.120 0.067 0.000 0.304 193 V C -0.213 175.852 176.094 -0.050 0.000 1.097 193 V CA -0.559 61.730 62.300 -0.019 0.000 0.906 193 V CB 2.038 33.892 31.823 0.051 0.000 1.015 193 V HN 0.456 nan 8.190 nan 0.000 0.427 194 T N 6.295 120.758 114.554 -0.152 0.000 2.794 194 T HA 0.448 4.838 4.350 0.067 0.000 0.296 194 T C -0.025 174.714 174.700 0.065 0.000 0.949 194 T CA -0.052 61.991 62.100 -0.096 0.000 1.101 194 T CB 0.271 68.995 68.868 -0.241 0.000 0.905 194 T HN 0.317 nan 8.240 nan 0.000 0.516 195 I N 4.531 125.168 120.570 0.112 0.000 2.304 195 I HA 0.303 4.514 4.170 0.067 0.000 0.291 195 I C -0.065 176.160 176.117 0.180 0.000 1.018 195 I CA -0.652 60.771 61.300 0.205 0.000 1.260 195 I CB 0.969 39.080 38.000 0.185 0.000 1.390 195 I HN 0.312 nan 8.210 nan 0.000 0.475 196 V N 5.837 125.858 119.914 0.178 0.000 2.409 196 V HA 0.662 4.822 4.120 0.067 0.000 0.291 196 V C 0.602 176.749 176.094 0.088 0.000 1.020 196 V CA -0.578 61.795 62.300 0.122 0.000 0.848 196 V CB 1.636 33.523 31.823 0.106 0.000 0.990 196 V HN 0.895 nan 8.190 nan 0.000 0.430 197 G N 4.580 113.447 108.800 0.112 0.000 2.389 197 G HA2 0.755 4.755 3.960 0.067 0.000 0.328 197 G HA3 0.755 4.755 3.960 0.067 0.000 0.328 197 G C -1.054 173.886 174.900 0.067 0.000 1.133 197 G CA -0.619 44.544 45.100 0.106 0.000 0.891 197 G HN 0.589 nan 8.290 nan 0.000 0.485 198 L N 0.897 122.146 121.223 0.043 0.000 2.346 198 L HA 0.622 5.003 4.340 0.067 0.000 0.274 198 L C -0.041 176.843 176.870 0.023 0.000 1.007 198 L CA -0.881 53.973 54.840 0.024 0.000 0.818 198 L CB 2.168 44.226 42.059 -0.001 0.000 1.284 198 L HN 0.732 nan 8.230 nan 0.000 0.424 199 Q N 2.251 122.057 119.800 0.010 0.000 2.421 199 Q HA 0.635 5.015 4.340 0.067 0.000 0.280 199 Q C -2.930 173.048 176.000 -0.037 0.000 1.085 199 Q CA -2.173 53.623 55.803 -0.011 0.000 0.807 199 Q CB 2.799 31.537 28.738 -0.001 0.000 1.405 199 Q HN 0.229 nan 8.270 nan 0.000 0.419 200 P HA 0.012 nan 4.420 nan 0.000 0.271 200 P C -0.683 176.565 177.300 -0.087 0.000 1.218 200 P CA 0.057 63.102 63.100 -0.090 0.000 0.780 200 P CB 0.857 32.485 31.700 -0.120 0.000 0.901 201 E N 1.211 121.353 120.200 -0.096 0.000 2.404 201 E HA 0.007 4.397 4.350 0.067 0.000 0.261 201 E C 0.129 176.670 176.600 -0.099 0.000 1.074 201 E CA -0.185 56.170 56.400 -0.075 0.000 0.917 201 E CB 0.400 30.059 29.700 -0.068 0.000 0.965 201 E HN 0.383 nan 8.360 nan 0.000 0.433 202 E N 0.653 120.814 120.200 -0.066 0.000 2.465 202 E HA -0.018 4.372 4.350 0.067 0.000 0.260 202 E C 0.750 177.299 176.600 -0.086 0.000 0.980 202 E CA 0.804 57.162 56.400 -0.070 0.000 0.927 202 E CB 0.495 30.168 29.700 -0.043 0.000 0.934 202 E HN 0.872 nan 8.360 nan 0.000 0.459 203 G N 2.889 111.631 108.800 -0.096 0.000 2.284 203 G HA2 -0.298 3.702 3.960 0.067 0.000 0.247 203 G HA3 -0.298 3.702 3.960 0.067 0.000 0.247 203 G C 0.467 175.281 174.900 -0.143 0.000 1.012 203 G CA 0.231 45.273 45.100 -0.097 0.000 0.618 203 G HN 0.496 nan 8.290 nan 0.000 0.521 204 S N 0.079 115.657 115.700 -0.204 0.000 2.580 204 S HA 0.583 5.093 4.470 0.067 0.000 0.274 204 S C 0.275 174.771 174.600 -0.173 0.000 1.329 204 S CA 0.643 58.683 58.200 -0.266 0.000 1.036 204 S CB 1.633 64.609 63.200 -0.373 0.000 0.919 204 S HN 0.958 nan 8.310 nan 0.000 0.515 205 S N 2.769 118.383 115.700 -0.143 0.000 2.596 205 S HA 0.598 5.108 4.470 0.067 0.000 0.318 205 S C -0.854 173.700 174.600 -0.077 0.000 1.097 205 S CA -0.727 57.414 58.200 -0.099 0.000 1.080 205 S CB -0.172 62.984 63.200 -0.072 0.000 0.991 205 S HN 0.585 nan 8.310 nan 0.000 0.471 206 I N 6.140 126.669 120.570 -0.069 0.000 2.448 206 I HA 0.336 4.547 4.170 0.067 0.000 0.281 206 I C -2.403 173.710 176.117 -0.006 0.000 1.027 206 I CA -2.407 58.869 61.300 -0.041 0.000 1.111 206 I CB 2.056 40.022 38.000 -0.056 0.000 1.236 206 I HN 0.416 nan 8.210 nan 0.000 0.452 207 P HA 0.017 nan 4.420 nan 0.000 0.261 207 P C 0.961 178.317 177.300 0.094 0.000 1.173 207 P CA 0.992 64.146 63.100 0.090 0.000 0.760 207 P CB 0.541 32.367 31.700 0.211 0.000 0.783 208 G N 2.207 111.046 108.800 0.065 0.000 2.254 208 G HA2 -0.204 3.797 3.960 0.067 0.000 0.225 208 G HA3 -0.204 3.797 3.960 0.067 0.000 0.225 208 G C 0.164 175.101 174.900 0.061 0.000 1.003 208 G CA 0.240 45.385 45.100 0.075 0.000 0.622 208 G HN 0.680 nan 8.290 nan 0.000 0.507 209 I N -2.112 118.468 120.570 0.016 0.000 3.322 209 I HA 1.003 5.213 4.170 0.067 0.000 0.313 209 I C -0.461 175.574 176.117 -0.136 0.000 1.129 209 I CA -1.496 59.795 61.300 -0.014 0.000 0.963 209 I CB 2.223 40.220 38.000 -0.005 0.000 1.273 209 I HN 0.489 nan 8.210 nan 0.000 0.473 210 R N 1.246 121.574 120.500 -0.286 0.000 2.692 210 R HA 0.475 4.855 4.340 0.067 0.000 0.269 210 R C -1.621 174.348 176.300 -0.552 0.000 1.030 210 R CA -1.003 54.826 56.100 -0.452 0.000 0.882 210 R CB 1.551 31.451 30.300 -0.667 0.000 1.250 210 R HN 0.785 nan 8.270 nan 0.000 0.465 211 R N 2.045 122.300 120.500 -0.408 0.000 2.248 211 R HA 0.173 4.553 4.340 0.067 0.000 0.328 211 R C -1.039 175.068 176.300 -0.322 0.000 1.067 211 R CA -0.319 55.615 56.100 -0.277 0.000 0.924 211 R CB 0.480 30.683 30.300 -0.161 0.000 1.013 211 R HN 0.556 nan 8.270 nan 0.000 0.454 212 W N 5.930 127.184 121.300 -0.077 0.000 2.261 212 W HA 0.260 4.959 4.660 0.065 0.000 0.323 212 W C -1.623 174.865 176.519 -0.052 0.000 1.243 212 W CA -1.998 55.300 57.345 -0.078 0.000 1.210 212 W CB 0.533 29.929 29.460 -0.107 0.000 1.149 212 W HN 0.459 nan 8.180 nan 0.000 0.562 213 P HA -0.014 nan 4.420 nan 0.000 0.263 213 P C 0.651 178.083 177.300 0.220 0.000 1.195 213 P CA 0.480 63.660 63.100 0.134 0.000 0.762 213 P CB 0.825 32.520 31.700 -0.007 0.000 0.799 214 A N 4.590 127.500 122.820 0.150 0.000 1.942 214 A HA -0.304 4.056 4.320 0.067 0.000 0.227 214 A C 1.152 178.826 177.584 0.149 0.000 1.445 214 A CA 2.091 54.207 52.037 0.132 0.000 0.704 214 A CB -1.030 18.031 19.000 0.102 0.000 0.841 214 A HN 0.715 nan 8.150 nan 0.000 0.495 215 E N -2.830 117.508 120.200 0.229 0.000 2.609 215 E HA 0.308 4.699 4.350 0.067 0.000 0.208 215 E C -1.064 175.521 176.600 -0.026 0.000 1.013 215 E CA -0.132 56.330 56.400 0.103 0.000 1.093 215 E CB 0.341 30.071 29.700 0.050 0.000 1.129 215 E HN 0.704 nan 8.360 nan 0.000 0.450 216 Y N 0.112 120.413 120.300 0.001 0.000 2.658 216 Y HA 0.257 4.846 4.550 0.066 0.000 0.273 216 Y C 0.082 175.893 175.900 -0.147 0.000 0.992 216 Y CA -0.772 57.310 58.100 -0.030 0.000 1.105 216 Y CB 0.328 38.808 38.460 0.032 0.000 1.188 216 Y HN 0.104 nan 8.280 nan 0.000 0.616 217 M N 2.226 121.743 119.600 -0.138 0.000 2.232 217 M HA 0.188 4.709 4.480 0.067 0.000 0.321 217 M C -2.051 173.897 176.300 -0.587 0.000 1.101 217 M CA -1.815 53.193 55.300 -0.487 0.000 1.181 217 M CB -0.197 32.172 32.600 -0.385 0.000 1.432 217 M HN 0.094 nan 8.290 nan 0.000 0.457 218 P HA 0.057 nan 4.420 nan 0.000 0.269 218 P C 0.748 177.958 177.300 -0.150 0.000 1.215 218 P CA 0.031 62.824 63.100 -0.512 0.000 0.780 218 P CB 0.060 31.550 31.700 -0.351 0.000 0.898 219 G N 2.231 110.989 108.800 -0.070 0.000 2.469 219 G HA2 -0.275 3.725 3.960 0.067 0.000 0.219 219 G HA3 -0.275 3.725 3.960 0.067 0.000 0.219 219 G C 1.328 176.239 174.900 0.018 0.000 1.150 219 G CA 0.957 46.046 45.100 -0.018 0.000 0.763 219 G HN 0.699 nan 8.290 nan 0.000 0.561 220 I N -2.582 118.018 120.570 0.050 0.000 2.756 220 I HA 0.244 4.454 4.170 0.067 0.000 0.262 220 I C 1.270 177.432 176.117 0.075 0.000 1.225 220 I CA -0.307 61.026 61.300 0.056 0.000 1.472 220 I CB -0.355 37.692 38.000 0.078 0.000 1.094 220 I HN 0.015 nan 8.210 nan 0.000 0.454 221 F N 3.951 123.870 119.950 -0.052 0.000 2.572 221 F HA 0.201 4.767 4.527 0.066 0.000 0.370 221 F C 0.392 176.168 175.800 -0.040 0.000 1.103 221 F CA 0.062 58.035 58.000 -0.046 0.000 1.286 221 F CB 0.301 39.248 39.000 -0.088 0.000 1.105 221 F HN 0.068 nan 8.300 nan 0.000 0.583 222 N N 4.748 122.916 118.700 -0.885 0.000 2.576 222 N HA 0.291 5.072 4.740 0.067 0.000 0.269 222 N C 0.307 175.267 175.510 -0.916 0.000 1.058 222 N CA 0.172 52.842 53.050 -0.634 0.000 0.860 222 N CB 1.507 39.789 38.487 -0.343 0.000 1.249 222 N HN 0.776 nan 8.380 nan 0.000 0.525 223 A N 2.419 124.841 122.820 -0.663 0.000 1.958 223 A HA -0.220 4.140 4.320 0.067 0.000 0.221 223 A C 1.972 179.450 177.584 -0.177 0.000 1.178 223 A CA 2.459 54.319 52.037 -0.295 0.000 0.642 223 A CB -0.698 18.328 19.000 0.043 0.000 0.816 223 A HN 0.766 nan 8.150 nan 0.000 0.453 224 S N -0.537 115.063 115.700 -0.166 0.000 2.474 224 S HA 0.039 4.549 4.470 0.067 0.000 0.235 224 S C 1.557 176.096 174.600 -0.102 0.000 0.997 224 S CA 1.163 59.303 58.200 -0.101 0.000 0.949 224 S CB -0.516 62.631 63.200 -0.088 0.000 0.766 224 S HN 0.469 nan 8.310 nan 0.000 0.517 225 L N 1.124 122.250 121.223 -0.163 0.000 2.492 225 L HA 0.240 4.620 4.340 0.067 0.000 0.223 225 L C -0.146 176.704 176.870 -0.034 0.000 1.132 225 L CA 0.076 54.850 54.840 -0.109 0.000 0.850 225 L CB 0.151 42.122 42.059 -0.146 0.000 0.966 225 L HN 0.211 nan 8.230 nan 0.000 0.454 226 V N -0.266 119.637 119.914 -0.018 0.000 2.384 226 V HA 0.140 4.300 4.120 0.067 0.000 0.287 226 V C 0.298 176.441 176.094 0.082 0.000 1.020 226 V CA -0.603 61.749 62.300 0.086 0.000 0.850 226 V CB 1.701 33.643 31.823 0.198 0.000 0.987 226 V HN 0.083 nan 8.190 nan 0.000 0.436 227 D N 2.738 123.187 120.400 0.083 0.000 2.137 227 D HA 0.037 4.717 4.640 0.067 0.000 0.202 227 D C 0.498 176.848 176.300 0.083 0.000 0.970 227 D CA 1.133 55.174 54.000 0.069 0.000 0.837 227 D CB 0.798 41.632 40.800 0.057 0.000 0.981 227 D HN 0.664 nan 8.370 nan 0.000 0.475 228 E N -0.229 120.032 120.200 0.102 0.000 2.340 228 E HA 0.476 4.866 4.350 0.067 0.000 0.273 228 E C -1.305 175.359 176.600 0.107 0.000 0.891 228 E CA -0.590 55.869 56.400 0.098 0.000 0.757 228 E CB 3.517 33.272 29.700 0.092 0.000 1.231 228 E HN -0.269 nan 8.360 nan 0.000 0.439 229 V N 3.339 123.310 119.914 0.096 0.000 2.407 229 V HA 0.322 4.482 4.120 0.067 0.000 0.291 229 V C -1.007 175.124 176.094 0.063 0.000 1.018 229 V CA -0.724 61.629 62.300 0.088 0.000 0.842 229 V CB 1.060 32.940 31.823 0.095 0.000 0.996 229 V HN 0.438 nan 8.190 nan 0.000 0.426 230 L N 3.802 125.055 121.223 0.051 0.000 2.334 230 L HA 0.645 5.025 4.340 0.067 0.000 0.272 230 L C -0.138 176.747 176.870 0.026 0.000 1.020 230 L CA -0.451 54.410 54.840 0.036 0.000 0.812 230 L CB 1.512 43.590 42.059 0.031 0.000 1.264 230 L HN 0.508 nan 8.230 nan 0.000 0.439 231 D N 1.718 122.131 120.400 0.021 0.000 2.177 231 D HA 0.526 5.206 4.640 0.067 0.000 0.247 231 D C -0.443 175.865 176.300 0.013 0.000 1.063 231 D CA 0.000 54.007 54.000 0.012 0.000 0.867 231 D CB 1.335 42.144 40.800 0.013 0.000 1.168 231 D HN 0.085 nan 8.370 nan 0.000 0.445 232 I N 2.142 122.712 120.570 0.000 0.000 2.436 232 I HA 0.117 4.327 4.170 0.067 0.000 0.289 232 I C 0.039 176.159 176.117 0.005 0.000 1.010 232 I CA -0.589 60.717 61.300 0.009 0.000 1.098 232 I CB 1.517 39.512 38.000 -0.009 0.000 1.266 232 I HN 0.404 nan 8.210 nan 0.000 0.434 233 H N 5.793 124.844 119.070 -0.031 0.000 2.610 233 H HA 0.105 4.701 4.556 0.066 0.000 0.336 233 H C 0.883 176.187 175.328 -0.041 0.000 1.087 233 H CA 0.394 56.421 56.048 -0.034 0.000 1.405 233 H CB 1.577 31.321 29.762 -0.030 0.000 1.460 233 H HN 0.710 nan 8.280 nan 0.000 0.538 234 Q N 4.139 123.768 119.800 -0.286 0.000 2.096 234 Q HA -0.254 4.126 4.340 0.067 0.000 0.208 234 Q C 1.527 177.579 176.000 0.087 0.000 0.993 234 Q CA 1.884 57.628 55.803 -0.097 0.000 0.862 234 Q CB 0.011 28.640 28.738 -0.182 0.000 0.915 234 Q HN 0.701 nan 8.270 nan 0.000 0.416 235 N N 0.170 119.088 118.700 0.363 0.000 2.120 235 N HA -0.184 4.597 4.740 0.067 0.000 0.188 235 N C 1.434 176.985 175.510 0.068 0.000 1.024 235 N CA 1.639 54.796 53.050 0.177 0.000 0.852 235 N CB -0.211 38.343 38.487 0.112 0.000 1.003 235 N HN 0.325 nan 8.380 nan 0.000 0.424 236 D N 0.258 120.718 120.400 0.100 0.000 2.144 236 D HA -0.003 4.677 4.640 0.067 0.000 0.200 236 D C 1.753 178.049 176.300 -0.008 0.000 0.978 236 D CA 1.150 55.163 54.000 0.021 0.000 0.833 236 D CB -0.115 40.705 40.800 0.034 0.000 0.961 236 D HN 0.315 nan 8.370 nan 0.000 0.470 237 A N 0.335 123.151 122.820 -0.007 0.000 1.897 237 A HA -0.108 4.252 4.320 0.067 0.000 0.215 237 A C 2.137 179.666 177.584 -0.093 0.000 1.181 237 A CA 1.417 53.424 52.037 -0.051 0.000 0.620 237 A CB -0.552 18.415 19.000 -0.055 0.000 0.821 237 A HN 0.279 nan 8.150 nan 0.000 0.443 238 E N 0.045 120.190 120.200 -0.091 0.000 2.072 238 E HA -0.163 4.227 4.350 0.067 0.000 0.191 238 E C 1.775 178.281 176.600 -0.157 0.000 0.985 238 E CA 1.093 57.401 56.400 -0.153 0.000 0.801 238 E CB -0.155 29.472 29.700 -0.121 0.000 0.750 238 E HN 0.509 nan 8.360 nan 0.000 0.452 239 N N 0.151 118.794 118.700 -0.094 0.000 2.084 239 N HA -0.102 4.678 4.740 0.067 0.000 0.190 239 N C 1.850 177.315 175.510 -0.075 0.000 1.030 239 N CA 1.489 54.492 53.050 -0.079 0.000 0.849 239 N CB -0.501 37.955 38.487 -0.052 0.000 1.012 239 N HN 0.102 nan 8.380 nan 0.000 0.423 240 T N 1.675 116.189 114.554 -0.068 0.000 2.867 240 T HA -0.073 4.317 4.350 0.067 0.000 0.268 240 T C 1.895 176.558 174.700 -0.062 0.000 1.057 240 T CA 0.728 62.795 62.100 -0.054 0.000 1.136 240 T CB -0.063 68.777 68.868 -0.047 0.000 0.874 240 T HN 0.256 nan 8.240 nan 0.000 0.466 241 M N 0.976 120.508 119.600 -0.112 0.000 2.080 241 M HA -0.138 4.382 4.480 0.067 0.000 0.260 241 M C 2.377 178.623 176.300 -0.090 0.000 1.068 241 M CA 1.708 56.923 55.300 -0.140 0.000 1.109 241 M CB -0.115 32.309 32.600 -0.294 0.000 1.342 241 M HN 0.064 nan 8.290 nan 0.000 0.405 242 R N -0.160 120.245 120.500 -0.160 0.000 2.092 242 R HA -0.171 4.209 4.340 0.067 0.000 0.231 242 R C 2.183 178.517 176.300 0.056 0.000 1.119 242 R CA 1.811 57.885 56.100 -0.043 0.000 0.970 242 R CB -0.439 29.805 30.300 -0.094 0.000 0.864 242 R HN 0.591 nan 8.270 nan 0.000 0.440 243 E N 0.966 121.173 120.200 0.011 0.000 2.204 243 E HA -0.157 4.233 4.350 0.067 0.000 0.194 243 E C 1.857 178.480 176.600 0.038 0.000 0.989 243 E CA 0.650 57.062 56.400 0.020 0.000 0.824 243 E CB 0.064 29.761 29.700 -0.004 0.000 0.756 243 E HN 0.269 nan 8.360 nan 0.000 0.477 244 L N 0.301 121.553 121.223 0.048 0.000 2.056 244 L HA -0.146 4.234 4.340 0.067 0.000 0.207 244 L C 2.580 179.512 176.870 0.103 0.000 1.078 244 L CA 1.213 56.089 54.840 0.059 0.000 0.749 244 L CB -0.335 41.756 42.059 0.055 0.000 0.901 244 L HN 0.212 nan 8.230 nan 0.000 0.433 245 A N -0.711 122.218 122.820 0.181 0.000 1.873 245 A HA -0.123 4.237 4.320 0.067 0.000 0.215 245 A C 2.297 179.947 177.584 0.110 0.000 1.186 245 A CA 1.631 53.794 52.037 0.210 0.000 0.616 245 A CB -0.754 18.476 19.000 0.385 0.000 0.823 245 A HN 0.170 nan 8.150 nan 0.000 0.442 246 V N -0.044 119.929 119.914 0.099 0.000 2.307 246 V HA -0.215 3.945 4.120 0.067 0.000 0.245 246 V C 2.533 178.645 176.094 0.030 0.000 1.045 246 V CA 2.259 64.591 62.300 0.054 0.000 1.024 246 V CB -0.732 31.120 31.823 0.048 0.000 0.651 246 V HN 0.537 nan 8.190 nan 0.000 0.449 247 R N -0.683 119.833 120.500 0.027 0.000 2.254 247 R HA 0.102 4.482 4.340 0.067 0.000 0.195 247 R C 1.653 177.955 176.300 0.003 0.000 0.957 247 R CA 0.410 56.516 56.100 0.009 0.000 1.024 247 R CB 0.204 30.505 30.300 0.001 0.000 0.952 247 R HN 0.459 nan 8.270 nan 0.000 0.484 248 E N -0.788 119.421 120.200 0.014 0.000 2.508 248 E HA 0.128 4.519 4.350 0.067 0.000 0.217 248 E C 0.856 177.466 176.600 0.017 0.000 0.896 248 E CA 0.588 56.991 56.400 0.005 0.000 1.118 248 E CB 1.445 31.146 29.700 0.001 0.000 1.133 248 E HN 0.359 nan 8.360 nan 0.000 0.526 249 G N 2.245 111.067 108.800 0.035 0.000 2.136 249 G HA2 -0.269 3.731 3.960 0.067 0.000 0.242 249 G HA3 -0.269 3.731 3.960 0.067 0.000 0.242 249 G C 0.246 175.188 174.900 0.071 0.000 0.989 249 G CA 0.253 45.376 45.100 0.038 0.000 0.682 249 G HN 0.227 nan 8.290 nan 0.000 0.522 250 I N 0.708 121.335 120.570 0.095 0.000 2.307 250 I HA 0.417 4.627 4.170 0.067 0.000 0.289 250 I C -0.028 176.214 176.117 0.209 0.000 1.021 250 I CA -0.856 60.516 61.300 0.120 0.000 1.224 250 I CB 0.963 39.006 38.000 0.073 0.000 1.376 250 I HN 0.152 nan 8.210 nan 0.000 0.470 251 F N 8.490 128.458 119.950 0.030 0.000 2.350 251 F HA 0.493 5.046 4.527 0.043 0.000 0.365 251 F C 0.346 176.179 175.800 0.054 0.000 1.122 251 F CA -0.518 57.499 58.000 0.028 0.000 1.139 251 F CB 0.322 39.284 39.000 -0.063 0.000 1.220 251 F HN 0.632 nan 8.300 nan 0.000 0.499 252 C N 2.979 122.184 119.300 -0.159 0.000 3.318 252 C HA 0.964 5.464 4.460 0.067 0.000 0.329 252 C C 0.593 175.400 174.990 -0.305 0.000 1.449 252 C CA -0.458 58.428 59.018 -0.219 0.000 1.397 252 C CB 0.925 28.615 27.740 -0.083 0.000 1.810 252 C HN 0.941 nan 8.230 nan 0.000 0.449 253 G N 0.103 108.644 108.800 -0.432 0.000 2.543 253 G HA2 0.468 4.468 3.960 0.067 0.000 0.290 253 G HA3 0.468 4.468 3.960 0.067 0.000 0.290 253 G C 0.708 175.231 174.900 -0.628 0.000 1.310 253 G CA 0.097 44.600 45.100 -0.996 0.000 1.025 253 G HN 1.097 nan 8.290 nan 0.000 0.502 254 V N 0.760 120.255 119.914 -0.698 0.000 2.295 254 V HA -0.208 3.952 4.120 0.067 0.000 0.246 254 V C 3.246 179.230 176.094 -0.183 0.000 1.049 254 V CA 2.637 64.742 62.300 -0.326 0.000 1.024 254 V CB -0.858 30.852 31.823 -0.188 0.000 0.648 254 V HN 0.847 nan 8.190 nan 0.000 0.447 255 S N 0.013 115.636 115.700 -0.128 0.000 2.419 255 S HA -0.179 4.331 4.470 0.067 0.000 0.233 255 S C 1.961 176.517 174.600 -0.073 0.000 1.016 255 S CA 1.625 59.786 58.200 -0.065 0.000 0.974 255 S CB -0.509 62.683 63.200 -0.013 0.000 0.786 255 S HN 0.533 nan 8.310 nan 0.000 0.492 256 S N 1.613 117.252 115.700 -0.103 0.000 2.406 256 S HA 0.128 4.638 4.470 0.067 0.000 0.228 256 S C 2.096 176.649 174.600 -0.079 0.000 1.020 256 S CA 0.865 59.017 58.200 -0.080 0.000 0.965 256 S CB -0.930 62.218 63.200 -0.086 0.000 0.798 256 S HN 0.754 nan 8.310 nan 0.000 0.488 257 G N 1.427 110.162 108.800 -0.108 0.000 2.402 257 G HA2 0.004 4.004 3.960 0.067 0.000 0.216 257 G HA3 0.004 4.004 3.960 0.067 0.000 0.216 257 G C 1.438 176.297 174.900 -0.069 0.000 1.162 257 G CA 0.768 45.813 45.100 -0.091 0.000 0.777 257 G HN 0.545 nan 8.290 nan 0.000 0.539 258 G N 1.083 109.841 108.800 -0.070 0.000 2.422 258 G HA2 0.048 4.048 3.960 0.067 0.000 0.218 258 G HA3 0.048 4.048 3.960 0.067 0.000 0.218 258 G C 2.004 176.878 174.900 -0.044 0.000 1.146 258 G CA 1.522 46.593 45.100 -0.050 0.000 0.769 258 G HN 0.619 nan 8.290 nan 0.000 0.547 259 A N 0.169 122.959 122.820 -0.050 0.000 1.873 259 A HA 0.095 4.455 4.320 0.067 0.000 0.215 259 A C 2.576 180.131 177.584 -0.048 0.000 1.186 259 A CA 1.768 53.772 52.037 -0.055 0.000 0.616 259 A CB -0.628 18.335 19.000 -0.063 0.000 0.823 259 A HN 0.250 nan 8.150 nan 0.000 0.442 260 V N -0.075 119.815 119.914 -0.040 0.000 2.515 260 V HA -0.208 3.953 4.120 0.067 0.000 0.250 260 V C 3.001 179.077 176.094 -0.030 0.000 1.058 260 V CA 1.707 63.988 62.300 -0.031 0.000 1.064 260 V CB -1.161 30.646 31.823 -0.026 0.000 0.675 260 V HN 0.610 nan 8.190 nan 0.000 0.461 261 A N 0.677 123.478 122.820 -0.032 0.000 1.902 261 A HA -0.093 4.267 4.320 0.067 0.000 0.217 261 A C 2.426 179.997 177.584 -0.022 0.000 1.181 261 A CA 1.947 53.969 52.037 -0.026 0.000 0.623 261 A CB -1.159 17.827 19.000 -0.024 0.000 0.818 261 A HN 0.513 nan 8.150 nan 0.000 0.443 262 G N -0.613 108.173 108.800 -0.024 0.000 2.402 262 G HA2 0.034 4.035 3.960 0.067 0.000 0.216 262 G HA3 0.034 4.035 3.960 0.067 0.000 0.216 262 G C 1.721 176.608 174.900 -0.022 0.000 1.162 262 G CA 1.333 46.421 45.100 -0.019 0.000 0.777 262 G HN 0.802 nan 8.290 nan 0.000 0.539 263 A N 0.395 123.198 122.820 -0.028 0.000 1.972 263 A HA 0.141 4.502 4.320 0.067 0.000 0.219 263 A C 2.408 179.974 177.584 -0.029 0.000 1.169 263 A CA 1.088 53.110 52.037 -0.024 0.000 0.635 263 A CB -0.310 18.682 19.000 -0.013 0.000 0.810 263 A HN 0.364 nan 8.150 nan 0.000 0.446 264 L N -1.029 120.178 121.223 -0.027 0.000 2.056 264 L HA -0.160 4.220 4.340 0.067 0.000 0.207 264 L C 2.857 179.709 176.870 -0.030 0.000 1.078 264 L CA 1.082 55.905 54.840 -0.028 0.000 0.749 264 L CB -0.465 41.579 42.059 -0.025 0.000 0.901 264 L HN 0.333 nan 8.230 nan 0.000 0.433 265 R N -0.352 120.133 120.500 -0.025 0.000 2.091 265 R HA -0.134 4.246 4.340 0.067 0.000 0.238 265 R C 2.225 178.506 176.300 -0.033 0.000 1.136 265 R CA 1.382 57.470 56.100 -0.021 0.000 0.959 265 R CB -0.768 29.526 30.300 -0.010 0.000 0.856 265 R HN 0.236 nan 8.270 nan 0.000 0.437 266 V N 1.263 121.148 119.914 -0.048 0.000 2.295 266 V HA -0.241 3.919 4.120 0.067 0.000 0.246 266 V C 2.590 178.600 176.094 -0.141 0.000 1.049 266 V CA 1.953 64.192 62.300 -0.100 0.000 1.024 266 V CB -0.823 30.924 31.823 -0.126 0.000 0.648 266 V HN 0.380 nan 8.190 nan 0.000 0.447 267 A N -0.177 122.580 122.820 -0.104 0.000 1.908 267 A HA -0.241 4.119 4.320 0.067 0.000 0.218 267 A C 2.377 179.928 177.584 -0.056 0.000 1.181 267 A CA 1.899 53.887 52.037 -0.082 0.000 0.627 267 A CB -0.515 18.458 19.000 -0.044 0.000 0.818 267 A HN 0.504 nan 8.150 nan 0.000 0.445 268 R N -0.789 119.686 120.500 -0.042 0.000 2.092 268 R HA -0.048 4.332 4.340 0.067 0.000 0.231 268 R C 2.232 178.519 176.300 -0.023 0.000 1.119 268 R CA 1.173 57.257 56.100 -0.027 0.000 0.970 268 R CB -0.366 29.922 30.300 -0.021 0.000 0.864 268 R HN 0.501 nan 8.270 nan 0.000 0.440 269 A N 0.180 122.984 122.820 -0.028 0.000 2.208 269 A HA 0.021 4.382 4.320 0.067 0.000 0.209 269 A C 0.309 177.886 177.584 -0.012 0.000 1.161 269 A CA 0.706 52.734 52.037 -0.014 0.000 0.782 269 A CB 0.384 19.381 19.000 -0.005 0.000 0.816 269 A HN 0.133 nan 8.150 nan 0.000 0.477 270 T N 1.721 116.254 114.554 -0.035 0.000 3.135 270 T HA 0.380 4.770 4.350 0.067 0.000 0.357 270 T C -3.060 171.633 174.700 -0.011 0.000 1.112 270 T CA -1.043 61.047 62.100 -0.017 0.000 1.290 270 T CB 1.462 70.306 68.868 -0.040 0.000 1.018 270 T HN -0.056 nan 8.240 nan 0.000 0.527 271 P HA 0.219 nan 4.420 nan 0.000 0.264 271 P C 1.199 178.516 177.300 0.029 0.000 1.183 271 P CA 1.192 64.300 63.100 0.014 0.000 0.763 271 P CB 0.343 32.053 31.700 0.016 0.000 0.807 272 G N 1.600 110.419 108.800 0.033 0.000 2.184 272 G HA2 -0.235 3.765 3.960 0.067 0.000 0.264 272 G HA3 -0.235 3.765 3.960 0.067 0.000 0.264 272 G C 0.477 175.421 174.900 0.073 0.000 0.975 272 G CA 0.037 45.168 45.100 0.052 0.000 0.642 272 G HN 0.859 nan 8.290 nan 0.000 0.536 273 A N 0.609 123.463 122.820 0.056 0.000 2.462 273 A HA 0.561 4.921 4.320 0.067 0.000 0.243 273 A C 0.586 178.240 177.584 0.118 0.000 1.076 273 A CA 0.272 52.358 52.037 0.081 0.000 0.773 273 A CB 0.183 19.111 19.000 -0.120 0.000 1.010 273 A HN 0.659 nan 8.150 nan 0.000 0.493 274 I N 4.408 125.090 120.570 0.186 0.000 2.361 274 I HA 0.170 4.380 4.170 0.067 0.000 0.282 274 I C -0.197 176.062 176.117 0.236 0.000 1.075 274 I CA -0.135 61.286 61.300 0.202 0.000 1.205 274 I CB 0.288 38.368 38.000 0.133 0.000 1.406 274 I HN 0.265 nan 8.210 nan 0.000 0.481 275 V N 6.758 126.810 119.914 0.231 0.000 2.465 275 V HA 0.373 4.534 4.120 0.067 0.000 0.279 275 V C 0.378 176.630 176.094 0.263 0.000 1.045 275 V CA -0.623 61.807 62.300 0.217 0.000 0.938 275 V CB 2.111 33.995 31.823 0.101 0.000 0.986 275 V HN 0.328 nan 8.190 nan 0.000 0.467 276 V N 4.005 124.071 119.914 0.253 0.000 2.448 276 V HA 0.835 4.995 4.120 0.067 0.000 0.295 276 V C 0.278 176.438 176.094 0.110 0.000 1.025 276 V CA -0.320 62.137 62.300 0.263 0.000 0.859 276 V CB 1.595 33.627 31.823 0.349 0.000 0.988 276 V HN 1.057 nan 8.190 nan 0.000 0.431 277 A N 5.687 128.547 122.820 0.067 0.000 2.374 277 A HA 0.851 5.211 4.320 0.067 0.000 0.317 277 A C -0.801 176.772 177.584 -0.019 0.000 1.094 277 A CA -0.671 51.321 52.037 -0.076 0.000 0.765 277 A CB 1.168 20.140 19.000 -0.047 0.000 1.268 277 A HN 0.609 nan 8.150 nan 0.000 0.438 278 I N 2.972 123.490 120.570 -0.087 0.000 2.352 278 I HA 0.175 4.385 4.170 0.067 0.000 0.290 278 I C -0.330 175.793 176.117 0.010 0.000 1.036 278 I CA -0.255 61.053 61.300 0.014 0.000 1.336 278 I CB 0.792 38.805 38.000 0.023 0.000 1.407 278 I HN 0.362 nan 8.210 nan 0.000 0.497 279 I N 6.654 127.247 120.570 0.039 0.000 2.291 279 I HA 0.123 4.333 4.170 0.067 0.000 0.290 279 I C 1.127 177.265 176.117 0.035 0.000 1.050 279 I CA -0.132 61.181 61.300 0.022 0.000 1.245 279 I CB 1.100 39.119 38.000 0.032 0.000 1.405 279 I HN 0.679 nan 8.210 nan 0.000 0.478 280 C N 4.049 123.364 119.300 0.026 0.000 2.440 280 C HA -0.075 4.425 4.460 0.067 0.000 0.278 280 C C 0.866 175.895 174.990 0.064 0.000 1.295 280 C CA 0.424 59.471 59.018 0.049 0.000 1.738 280 C CB -1.120 26.649 27.740 0.050 0.000 1.987 280 C HN 0.886 nan 8.230 nan 0.000 0.492 281 D N -2.190 118.242 120.400 0.053 0.000 2.665 281 D HA 0.309 4.989 4.640 0.067 0.000 0.287 281 D C -0.947 175.370 176.300 0.028 0.000 1.266 281 D CA -0.768 53.277 54.000 0.074 0.000 0.830 281 D CB 0.381 41.270 40.800 0.148 0.000 1.356 281 D HN 0.089 nan 8.370 nan 0.000 0.437 282 R N -1.044 119.473 120.500 0.029 0.000 2.583 282 R HA 0.602 4.982 4.340 0.067 0.000 0.268 282 R C 1.401 177.583 176.300 -0.196 0.000 1.101 282 R CA -0.209 55.850 56.100 -0.068 0.000 1.180 282 R CB 0.512 30.818 30.300 0.009 0.000 1.128 282 R HN 0.636 nan 8.270 nan 0.000 0.568 283 G N -0.081 108.246 108.800 -0.789 0.000 2.623 283 G HA2 -0.161 3.839 3.960 0.067 0.000 0.214 283 G HA3 -0.161 3.839 3.960 0.067 0.000 0.214 283 G C 0.675 175.290 174.900 -0.474 0.000 1.138 283 G CA 0.119 44.538 45.100 -1.135 0.000 0.794 283 G HN 0.609 nan 8.290 nan 0.000 0.535 284 D N 1.402 121.717 120.400 -0.141 0.000 2.160 284 D HA -0.180 4.500 4.640 0.067 0.000 0.189 284 D C 2.190 178.559 176.300 0.115 0.000 1.003 284 D CA 1.007 55.110 54.000 0.172 0.000 0.846 284 D CB -0.121 40.776 40.800 0.161 0.000 0.949 284 D HN 0.302 nan 8.370 nan 0.000 0.446 285 R N -0.420 120.109 120.500 0.049 0.000 2.339 285 R HA -0.055 4.325 4.340 0.067 0.000 0.199 285 R C 1.336 177.521 176.300 -0.191 0.000 1.018 285 R CA 0.290 56.340 56.100 -0.082 0.000 1.036 285 R CB -0.045 30.156 30.300 -0.165 0.000 0.899 285 R HN 0.426 nan 8.270 nan 0.000 0.473 286 Y N -0.512 119.818 120.300 0.052 0.000 2.481 286 Y HA 0.106 4.686 4.550 0.051 0.000 0.258 286 Y C 1.934 177.952 175.900 0.197 0.000 1.103 286 Y CA -0.105 58.069 58.100 0.124 0.000 1.287 286 Y CB 0.148 38.720 38.460 0.187 0.000 1.108 286 Y HN -0.077 nan 8.280 nan 0.000 0.529 287 L N -0.095 121.308 121.223 0.300 0.000 2.021 287 L HA -0.327 4.054 4.340 0.067 0.000 0.215 287 L C 2.512 179.492 176.870 0.184 0.000 1.074 287 L CA 2.046 57.038 54.840 0.255 0.000 0.760 287 L CB -0.795 41.364 42.059 0.166 0.000 0.889 287 L HN 0.312 nan 8.230 nan 0.000 0.433 288 S N -1.643 114.128 115.700 0.118 0.000 2.500 288 S HA -0.145 4.365 4.470 0.067 0.000 0.239 288 S C 1.738 176.387 174.600 0.080 0.000 0.989 288 S CA 1.236 59.482 58.200 0.077 0.000 0.951 288 S CB -0.802 62.422 63.200 0.039 0.000 0.759 288 S HN 0.622 nan 8.310 nan 0.000 0.523 289 T N -3.353 111.269 114.554 0.113 0.000 3.107 289 T HA 0.491 4.882 4.350 0.067 0.000 0.249 289 T C 1.672 176.440 174.700 0.113 0.000 1.096 289 T CA 0.685 62.845 62.100 0.099 0.000 1.012 289 T CB -0.324 68.609 68.868 0.109 0.000 0.977 289 T HN 1.080 nan 8.240 nan 0.000 0.527 290 G N 1.299 110.186 108.800 0.144 0.000 2.245 290 G HA2 -0.393 3.607 3.960 0.067 0.000 0.264 290 G HA3 -0.393 3.607 3.960 0.067 0.000 0.264 290 G C 1.166 176.148 174.900 0.135 0.000 0.985 290 G CA 0.779 45.959 45.100 0.133 0.000 0.625 290 G HN 1.372 nan 8.290 nan 0.000 0.536 291 V N -2.816 117.179 119.914 0.134 0.000 2.794 291 V HA 0.153 4.313 4.120 0.067 0.000 0.260 291 V C 1.891 177.939 176.094 -0.076 0.000 1.103 291 V CA 2.131 64.437 62.300 0.010 0.000 1.125 291 V CB -0.748 31.046 31.823 -0.050 0.000 0.702 291 V HN 0.352 nan 8.190 nan 0.000 0.494 292 F N 1.438 121.449 119.950 0.101 0.000 2.678 292 F HA 0.681 5.252 4.527 0.074 0.000 0.166 292 F C 1.996 177.842 175.800 0.077 0.000 1.247 292 F CA 0.248 58.314 58.000 0.110 0.000 0.970 292 F CB -0.922 38.192 39.000 0.190 0.000 1.771 292 F HN 0.018 nan 8.300 nan 0.000 0.596 293 G N 0.841 109.856 108.800 0.359 0.000 2.624 293 G HA2 0.432 4.433 3.960 0.067 0.000 0.292 293 G HA3 0.432 4.433 3.960 0.067 0.000 0.292 293 G C -0.490 174.496 174.900 0.143 0.000 0.777 293 G CA 1.076 46.284 45.100 0.180 0.000 1.883 293 G HN 0.714 nan 8.290 nan 0.000 0.505 294 E N 0.000 120.269 120.200 0.115 0.000 2.725 294 E HA 0.000 4.390 4.350 0.067 0.000 0.291 294 E CA 0.000 nan 56.400 nan 0.000 0.976 294 E CB 0.000 nan 29.700 nan 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440