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 2uyo_1_A DATA FIRST_RESID 14 DATA SEQUENCE VGTTAVMVAA ARAAETDRPD ALIRDPYAKL LVTNTGAGAL WEAMXXXXXX DATA SEQUENCE XXXXXXDAEA AAMVEHMRSY QAVRTNFFDT YFNNAVIDGI RQFVILASGL DATA SEQUENCE DSRAYRLDWP TGTTVYEIDQ PKVLAYKSTT LAEHGVTPTA DRREVPIDLR DATA SEQUENCE QDWPPALRSA GFDPSARTAW LAEGLLMYLP ATAQDGLFTE IGGLSAVGSR DATA SEQUENCE IAVETSPLHG DEWREQMQLR FRRVSDAXXX XXXXXXXELI YHDENRAVVA DATA SEQUENCE DWLNRHGWRA TAQSAPDEMR RVGRWGDGVP MADDKDAFAE FVTAHRL 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.018 176.094 -0.127 0.000 1.182 14 V CA 0.000 62.197 62.300 -0.172 0.000 1.235 14 V CB 0.000 31.631 31.823 -0.321 0.000 1.184 15 G N 2.191 110.933 108.800 -0.097 0.000 2.664 15 G HA2 0.379 4.343 3.960 0.007 0.000 0.242 15 G HA3 0.379 4.343 3.960 0.007 0.000 0.242 15 G C 1.030 175.887 174.900 -0.072 0.000 1.225 15 G CA 0.630 45.676 45.100 -0.091 0.000 0.849 15 G HN 0.833 nan 8.290 nan 0.000 0.581 16 T N 0.672 115.199 114.554 -0.044 0.000 2.788 16 T HA -0.137 4.217 4.350 0.007 0.000 0.268 16 T C 2.637 177.333 174.700 -0.007 0.000 1.044 16 T CA 1.895 64.011 62.100 0.027 0.000 1.139 16 T CB -0.357 68.553 68.868 0.070 0.000 0.867 16 T HN 0.494 nan 8.240 nan 0.000 0.454 17 T N 2.146 116.645 114.554 -0.091 0.000 2.708 17 T HA 0.010 4.364 4.350 0.007 0.000 0.266 17 T C 2.487 177.115 174.700 -0.121 0.000 1.037 17 T CA 1.121 63.142 62.100 -0.133 0.000 1.146 17 T CB -0.603 68.110 68.868 -0.259 0.000 0.865 17 T HN 0.447 nan 8.240 nan 0.000 0.435 18 A N 1.075 123.831 122.820 -0.108 0.000 1.940 18 A HA -0.061 4.263 4.320 0.007 0.000 0.219 18 A C 2.588 180.140 177.584 -0.053 0.000 1.176 18 A CA 1.418 53.415 52.037 -0.066 0.000 0.631 18 A CB -1.040 17.928 19.000 -0.054 0.000 0.814 18 A HN 0.359 nan 8.150 nan 0.000 0.446 19 V N -0.170 119.713 119.914 -0.051 0.000 2.295 19 V HA -0.326 3.798 4.120 0.007 0.000 0.246 19 V C 2.593 178.623 176.094 -0.106 0.000 1.049 19 V CA 2.319 64.608 62.300 -0.019 0.000 1.024 19 V CB -0.752 31.101 31.823 0.050 0.000 0.648 19 V HN 0.742 nan 8.190 nan 0.000 0.447 20 M N -0.040 119.387 119.600 -0.289 0.000 2.080 20 M HA -0.174 4.310 4.480 0.007 0.000 0.260 20 M C 2.069 178.116 176.300 -0.423 0.000 1.068 20 M CA 2.144 56.981 55.300 -0.771 0.000 1.109 20 M CB -0.169 31.801 32.600 -1.050 0.000 1.342 20 M HN 0.206 nan 8.290 nan 0.000 0.405 21 V N 0.811 120.592 119.914 -0.221 0.000 2.427 21 V HA -0.179 3.945 4.120 0.007 0.000 0.248 21 V C 2.706 178.771 176.094 -0.048 0.000 1.051 21 V CA 1.648 63.892 62.300 -0.094 0.000 1.048 21 V CB -1.457 30.361 31.823 -0.009 0.000 0.666 21 V HN 0.658 nan 8.190 nan 0.000 0.456 22 A N 0.296 123.094 122.820 -0.037 0.000 1.902 22 A HA -0.115 4.209 4.320 0.007 0.000 0.217 22 A C 2.455 180.041 177.584 0.003 0.000 1.181 22 A CA 1.999 54.038 52.037 0.003 0.000 0.623 22 A CB -0.776 18.241 19.000 0.028 0.000 0.818 22 A HN 0.556 nan 8.150 nan 0.000 0.443 23 A N -0.070 122.742 122.820 -0.013 0.000 1.908 23 A HA 0.100 4.424 4.320 0.007 0.000 0.218 23 A C 2.498 180.094 177.584 0.020 0.000 1.181 23 A CA 2.231 54.285 52.037 0.028 0.000 0.627 23 A CB -1.010 18.036 19.000 0.076 0.000 0.818 23 A HN 1.082 nan 8.150 nan 0.000 0.445 24 A N -0.362 122.443 122.820 -0.025 0.000 1.902 24 A HA -0.169 4.155 4.320 0.007 0.000 0.217 24 A C 2.265 179.858 177.584 0.015 0.000 1.181 24 A CA 1.529 53.566 52.037 -0.000 0.000 0.623 24 A CB -0.472 18.521 19.000 -0.011 0.000 0.818 24 A HN 0.546 nan 8.150 nan 0.000 0.443 25 R N -0.684 119.823 120.500 0.011 0.000 2.081 25 R HA -0.081 4.263 4.340 0.007 0.000 0.235 25 R C 2.485 178.792 176.300 0.011 0.000 1.131 25 R CA 1.179 57.288 56.100 0.014 0.000 0.960 25 R CB -0.455 29.858 30.300 0.021 0.000 0.856 25 R HN 0.521 nan 8.270 nan 0.000 0.436 26 A N 1.183 124.013 122.820 0.015 0.000 1.933 26 A HA -0.104 4.220 4.320 0.007 0.000 0.218 26 A C 2.347 179.940 177.584 0.016 0.000 1.175 26 A CA 1.656 53.700 52.037 0.011 0.000 0.628 26 A CB -0.517 18.495 19.000 0.020 0.000 0.814 26 A HN 0.399 nan 8.150 nan 0.000 0.444 27 A N -0.285 122.552 122.820 0.029 0.000 1.898 27 A HA -0.123 4.201 4.320 0.007 0.000 0.216 27 A C 1.970 179.568 177.584 0.023 0.000 1.181 27 A CA 2.062 54.119 52.037 0.034 0.000 0.620 27 A CB -0.447 18.584 19.000 0.051 0.000 0.819 27 A HN 0.568 nan 8.150 nan 0.000 0.442 28 E N -0.248 119.963 120.200 0.018 0.000 2.051 28 E HA -0.124 4.230 4.350 0.007 0.000 0.192 28 E C 1.971 178.572 176.600 0.002 0.000 0.991 28 E CA 2.045 58.452 56.400 0.011 0.000 0.799 28 E CB -0.602 29.103 29.700 0.009 0.000 0.748 28 E HN 0.467 nan 8.360 nan 0.000 0.449 29 T N 0.980 115.532 114.554 -0.004 0.000 2.803 29 T HA -0.148 4.206 4.350 0.007 0.000 0.269 29 T C 1.226 175.916 174.700 -0.016 0.000 1.052 29 T CA 1.374 63.463 62.100 -0.017 0.000 1.136 29 T CB -0.331 68.519 68.868 -0.031 0.000 0.864 29 T HN 0.240 nan 8.240 nan 0.000 0.467 30 D N 0.667 121.062 120.400 -0.007 0.000 2.312 30 D HA 0.005 4.649 4.640 0.007 0.000 0.211 30 D C 0.913 177.213 176.300 -0.001 0.000 0.964 30 D CA 0.481 54.479 54.000 -0.004 0.000 0.877 30 D CB 0.233 41.035 40.800 0.005 0.000 0.924 30 D HN 0.421 nan 8.370 nan 0.000 0.515 31 R N 0.699 121.200 120.500 0.001 0.000 2.459 31 R HA 0.151 4.496 4.340 0.007 0.000 0.281 31 R C -1.432 174.867 176.300 -0.001 0.000 1.050 31 R CA -1.359 54.743 56.100 0.003 0.000 1.055 31 R CB 0.635 30.939 30.300 0.007 0.000 1.045 31 R HN -0.078 nan 8.270 nan 0.000 0.495 32 P HA -0.150 nan 4.420 nan 0.000 0.220 32 P C 0.117 177.415 177.300 -0.002 0.000 1.148 32 P CA 1.280 64.378 63.100 -0.002 0.000 0.803 32 P CB 0.106 31.806 31.700 -0.000 0.000 0.782 33 D N -0.831 119.570 120.400 0.001 0.000 2.395 33 D HA 0.202 4.846 4.640 0.007 0.000 0.226 33 D C 0.263 176.563 176.300 0.001 0.000 1.146 33 D CA -0.795 53.206 54.000 0.002 0.000 0.830 33 D CB -0.854 39.950 40.800 0.006 0.000 0.958 33 D HN -0.004 nan 8.370 nan 0.000 0.501 34 A N 0.617 123.435 122.820 -0.002 0.000 2.580 34 A HA 0.079 4.403 4.320 0.007 0.000 0.244 34 A C 1.139 178.720 177.584 -0.005 0.000 1.045 34 A CA -0.324 51.710 52.037 -0.004 0.000 0.761 34 A CB 0.090 19.083 19.000 -0.010 0.000 0.962 34 A HN 0.367 nan 8.150 nan 0.000 0.512 35 L N 3.213 124.434 121.223 -0.003 0.000 2.131 35 L HA 0.195 4.539 4.340 0.007 0.000 0.206 35 L C 0.545 177.408 176.870 -0.011 0.000 1.087 35 L CA 1.743 56.580 54.840 -0.005 0.000 0.767 35 L CB -0.448 41.609 42.059 -0.002 0.000 0.917 35 L HN 0.790 nan 8.230 nan 0.000 0.441 36 I N -3.181 117.382 120.570 -0.011 0.000 2.934 36 I HA 0.543 4.717 4.170 0.007 0.000 0.306 36 I C -0.830 175.277 176.117 -0.017 0.000 1.110 36 I CA -0.882 60.409 61.300 -0.014 0.000 1.019 36 I CB 2.000 39.995 38.000 -0.008 0.000 1.227 36 I HN -0.188 nan 8.210 nan 0.000 0.434 37 R N 1.926 122.411 120.500 -0.024 0.000 2.473 37 R HA 0.387 4.731 4.340 0.007 0.000 0.303 37 R C -1.587 174.685 176.300 -0.047 0.000 1.002 37 R CA -0.647 55.429 56.100 -0.039 0.000 0.884 37 R CB 1.499 31.770 30.300 -0.049 0.000 1.173 37 R HN 0.704 nan 8.270 nan 0.000 0.464 38 D N 4.621 124.991 120.400 -0.050 0.000 2.464 38 D HA 0.212 4.856 4.640 0.007 0.000 0.243 38 D C -1.596 174.614 176.300 -0.149 0.000 1.104 38 D CA -2.337 51.634 54.000 -0.048 0.000 0.883 38 D CB 1.632 42.442 40.800 0.016 0.000 1.050 38 D HN 0.182 nan 8.370 nan 0.000 0.524 39 P HA -0.059 nan 4.420 nan 0.000 0.230 39 P C 0.539 177.516 177.300 -0.538 0.000 1.158 39 P CA 0.769 63.571 63.100 -0.496 0.000 0.769 39 P CB -0.003 31.286 31.700 -0.685 0.000 0.807 40 Y N -1.115 119.148 120.300 -0.061 0.000 2.481 40 Y HA 0.365 4.918 4.550 0.007 0.000 0.258 40 Y C 2.576 178.414 175.900 -0.102 0.000 1.103 40 Y CA 0.149 58.180 58.100 -0.114 0.000 1.287 40 Y CB -0.617 37.747 38.460 -0.159 0.000 1.108 40 Y HN -0.104 nan 8.280 nan 0.000 0.529 41 A N 1.142 123.988 122.820 0.044 0.000 1.877 41 A HA -0.250 4.074 4.320 0.007 0.000 0.216 41 A C 2.164 179.758 177.584 0.016 0.000 1.186 41 A CA 2.038 54.096 52.037 0.034 0.000 0.620 41 A CB -0.546 18.471 19.000 0.027 0.000 0.822 41 A HN 0.390 nan 8.150 nan 0.000 0.443 42 K N -0.214 120.180 120.400 -0.010 0.000 2.032 42 K HA -0.134 4.190 4.320 0.007 0.000 0.209 42 K C 1.910 178.494 176.600 -0.028 0.000 1.048 42 K CA 1.597 57.878 56.287 -0.010 0.000 0.927 42 K CB -0.380 32.105 32.500 -0.026 0.000 0.712 42 K HN 0.492 nan 8.250 nan 0.000 0.441 43 L N 0.748 121.912 121.223 -0.097 0.000 2.043 43 L HA -0.239 4.105 4.340 0.007 0.000 0.212 43 L C 2.426 179.244 176.870 -0.087 0.000 1.075 43 L CA 1.321 56.023 54.840 -0.230 0.000 0.752 43 L CB -0.498 41.344 42.059 -0.362 0.000 0.891 43 L HN 0.290 nan 8.230 nan 0.000 0.432 44 L N -0.483 120.732 121.223 -0.012 0.000 2.240 44 L HA -0.094 4.250 4.340 0.007 0.000 0.211 44 L C 2.100 179.089 176.870 0.198 0.000 1.106 44 L CA 0.559 55.455 54.840 0.093 0.000 0.793 44 L CB -0.128 41.983 42.059 0.087 0.000 0.927 44 L HN 0.258 nan 8.230 nan 0.000 0.446 45 V N -7.228 112.760 119.914 0.122 0.000 3.643 45 V HA 0.097 4.221 4.120 0.007 0.000 0.280 45 V C 1.899 178.063 176.094 0.116 0.000 1.351 45 V CA 0.397 62.772 62.300 0.126 0.000 1.073 45 V CB 0.057 31.943 31.823 0.105 0.000 0.863 45 V HN 0.141 nan 8.190 nan 0.000 0.436 46 T N 1.529 116.143 114.554 0.101 0.000 2.821 46 T HA -0.052 4.302 4.350 0.007 0.000 0.267 46 T C 1.589 176.367 174.700 0.130 0.000 1.046 46 T CA 1.925 64.084 62.100 0.099 0.000 1.139 46 T CB -0.374 68.545 68.868 0.084 0.000 0.871 46 T HN 0.554 nan 8.240 nan 0.000 0.454 47 N N 0.496 119.307 118.700 0.184 0.000 2.336 47 N HA 0.077 4.821 4.740 0.007 0.000 0.189 47 N C 1.150 176.846 175.510 0.310 0.000 1.113 47 N CA 0.410 53.605 53.050 0.243 0.000 0.858 47 N CB 0.430 39.061 38.487 0.240 0.000 0.970 47 N HN 0.401 nan 8.380 nan 0.000 0.471 48 T N -1.390 113.281 114.554 0.195 0.000 2.990 48 T HA 0.218 4.572 4.350 0.007 0.000 0.237 48 T C 1.448 176.174 174.700 0.043 0.000 1.009 48 T CA 1.050 63.168 62.100 0.031 0.000 1.195 48 T CB 0.323 69.141 68.868 -0.083 0.000 0.885 48 T HN 0.283 nan 8.240 nan 0.000 0.424 49 G N 0.284 109.120 108.800 0.060 0.000 2.227 49 G HA2 0.011 3.975 3.960 0.007 0.000 0.168 49 G HA3 0.011 3.975 3.960 0.007 0.000 0.168 49 G C 0.861 175.787 174.900 0.043 0.000 1.006 49 G CA 0.307 45.437 45.100 0.049 0.000 0.684 49 G HN 0.706 nan 8.290 nan 0.000 0.489 50 A N 0.460 123.323 122.820 0.072 0.000 2.195 50 A HA 0.598 4.922 4.320 0.007 0.000 0.210 50 A C 2.263 179.966 177.584 0.197 0.000 1.165 50 A CA 1.881 53.974 52.037 0.094 0.000 0.806 50 A CB -0.201 18.889 19.000 0.150 0.000 0.847 50 A HN 1.346 nan 8.150 nan 0.000 0.482 51 G N -0.883 108.040 108.800 0.205 0.000 2.920 51 G HA2 0.266 4.230 3.960 0.007 0.000 0.208 51 G HA3 0.266 4.230 3.960 0.007 0.000 0.208 51 G C 1.273 176.256 174.900 0.139 0.000 1.159 51 G CA 0.900 46.136 45.100 0.227 0.000 0.784 51 G HN 0.579 nan 8.290 nan 0.000 0.535 52 A N 0.386 123.254 122.820 0.079 0.000 1.874 52 A HA 0.350 4.674 4.320 0.007 0.000 0.214 52 A C 2.757 180.344 177.584 0.004 0.000 1.189 52 A CA 1.865 53.924 52.037 0.038 0.000 0.615 52 A CB -0.747 18.263 19.000 0.017 0.000 0.830 52 A HN 0.857 nan 8.150 nan 0.000 0.443 53 L N -2.101 119.087 121.223 -0.058 0.000 2.005 53 L HA -0.082 4.262 4.340 0.007 0.000 0.207 53 L C 2.543 179.309 176.870 -0.174 0.000 1.072 53 L CA 2.233 56.962 54.840 -0.186 0.000 0.744 53 L CB -2.318 39.529 42.059 -0.353 0.000 0.895 53 L HN 0.760 nan 8.230 nan 0.000 0.433 54 W N 0.106 121.414 121.300 0.012 0.000 2.374 54 W HA 0.090 4.753 4.660 0.005 0.000 0.288 54 W C 2.834 179.365 176.519 0.021 0.000 1.218 54 W CA 1.753 59.110 57.345 0.019 0.000 1.245 54 W CB -0.291 29.184 29.460 0.025 0.000 1.126 54 W HN 0.535 nan 8.180 nan 0.000 0.545 55 E N 0.659 120.989 120.200 0.217 0.000 2.072 55 E HA -0.101 4.253 4.350 0.007 0.000 0.191 55 E C 1.910 178.567 176.600 0.094 0.000 0.985 55 E CA 1.717 58.199 56.400 0.136 0.000 0.801 55 E CB -1.043 28.714 29.700 0.095 0.000 0.750 55 E HN 0.296 nan 8.360 nan 0.000 0.452 56 A N 0.245 123.099 122.820 0.058 0.000 1.855 56 A HA 0.362 4.686 4.320 0.007 0.000 0.215 56 A C 2.215 179.820 177.584 0.034 0.000 1.191 56 A CA 2.879 54.931 52.037 0.025 0.000 0.613 56 A CB -0.761 18.230 19.000 -0.015 0.000 0.829 56 A HN 0.973 nan 8.150 nan 0.000 0.442 71 A N 0.019 122.829 122.820 -0.016 0.000 1.884 71 A HA -0.277 4.047 4.320 0.007 0.000 0.219 71 A C 1.801 179.371 177.584 -0.022 0.000 1.197 71 A CA 2.444 54.472 52.037 -0.016 0.000 0.637 71 A CB -1.108 17.883 19.000 -0.015 0.000 0.827 71 A HN 0.611 nan 8.150 nan 0.000 0.450 72 E N -0.734 119.447 120.200 -0.031 0.000 2.077 72 E HA -0.106 4.248 4.350 0.007 0.000 0.193 72 E C 2.391 178.960 176.600 -0.052 0.000 0.989 72 E CA 0.909 57.281 56.400 -0.047 0.000 0.800 72 E CB -0.277 29.390 29.700 -0.056 0.000 0.746 72 E HN 0.637 nan 8.360 nan 0.000 0.452 73 A N 1.491 124.285 122.820 -0.043 0.000 1.858 73 A HA -0.111 4.213 4.320 0.007 0.000 0.216 73 A C 2.398 179.974 177.584 -0.013 0.000 1.190 73 A CA 1.749 53.764 52.037 -0.036 0.000 0.617 73 A CB -0.700 18.281 19.000 -0.031 0.000 0.827 73 A HN 0.299 nan 8.150 nan 0.000 0.443 74 A N -0.142 122.675 122.820 -0.006 0.000 1.902 74 A HA 0.146 4.470 4.320 0.007 0.000 0.217 74 A C 2.504 180.099 177.584 0.018 0.000 1.181 74 A CA 2.173 54.216 52.037 0.010 0.000 0.623 74 A CB -1.073 17.931 19.000 0.006 0.000 0.818 74 A HN 1.129 nan 8.150 nan 0.000 0.443 75 A N -1.185 121.637 122.820 0.004 0.000 1.978 75 A HA -0.147 4.178 4.320 0.007 0.000 0.220 75 A C 2.140 179.751 177.584 0.045 0.000 1.170 75 A CA 2.250 54.292 52.037 0.010 0.000 0.636 75 A CB -0.476 18.512 19.000 -0.020 0.000 0.810 75 A HN 0.547 nan 8.150 nan 0.000 0.448 76 M N -0.111 119.500 119.600 0.018 0.000 2.117 76 M HA -0.089 4.395 4.480 0.007 0.000 0.262 76 M C 1.868 178.244 176.300 0.126 0.000 1.065 76 M CA 1.812 57.133 55.300 0.035 0.000 1.114 76 M CB -0.494 32.065 32.600 -0.068 0.000 1.361 76 M HN 0.148 nan 8.290 nan 0.000 0.408 77 V N -0.189 119.786 119.914 0.101 0.000 2.358 77 V HA -0.240 3.884 4.120 0.007 0.000 0.246 77 V C 2.317 178.489 176.094 0.129 0.000 1.047 77 V CA 2.172 64.549 62.300 0.129 0.000 1.035 77 V CB -1.164 30.722 31.823 0.105 0.000 0.658 77 V HN 0.596 nan 8.190 nan 0.000 0.452 78 E N 0.075 120.339 120.200 0.105 0.000 2.077 78 E HA -0.314 4.040 4.350 0.007 0.000 0.193 78 E C 2.203 178.873 176.600 0.117 0.000 0.989 78 E CA 1.740 58.194 56.400 0.089 0.000 0.800 78 E CB -0.186 29.548 29.700 0.057 0.000 0.746 78 E HN 0.819 nan 8.360 nan 0.000 0.452 79 H N 0.331 119.448 119.070 0.078 0.000 2.353 79 H HA -0.131 4.429 4.556 0.007 0.000 0.300 79 H C 2.247 177.699 175.328 0.206 0.000 1.090 79 H CA 2.225 58.350 56.048 0.130 0.000 1.327 79 H CB -0.153 29.713 29.762 0.173 0.000 1.383 79 H HN 0.193 nan 8.280 nan 0.000 0.508 80 M N 0.008 119.787 119.600 0.297 0.000 2.108 80 M HA -0.221 4.263 4.480 0.007 0.000 0.261 80 M C 2.492 178.876 176.300 0.140 0.000 1.066 80 M CA 2.020 57.464 55.300 0.239 0.000 1.107 80 M CB -0.144 32.563 32.600 0.179 0.000 1.356 80 M HN 0.327 nan 8.290 nan 0.000 0.406 81 R N -0.441 120.119 120.500 0.100 0.000 2.066 81 R HA -0.090 4.254 4.340 0.007 0.000 0.232 81 R C 2.086 178.411 176.300 0.042 0.000 1.131 81 R CA 2.080 58.219 56.100 0.065 0.000 0.955 81 R CB -0.242 30.093 30.300 0.059 0.000 0.851 81 R HN 0.404 nan 8.270 nan 0.000 0.432 82 S N -0.049 115.663 115.700 0.020 0.000 2.368 82 S HA -0.184 4.290 4.470 0.007 0.000 0.225 82 S C 1.513 176.100 174.600 -0.022 0.000 1.030 82 S CA 1.298 59.493 58.200 -0.008 0.000 0.999 82 S CB -0.506 62.684 63.200 -0.018 0.000 0.844 82 S HN 0.448 nan 8.310 nan 0.000 0.459 83 Y N 2.515 122.694 120.300 -0.202 0.000 2.128 83 Y HA -0.217 4.337 4.550 0.006 0.000 0.284 83 Y C 2.485 178.396 175.900 0.020 0.000 1.154 83 Y CA 1.718 59.740 58.100 -0.128 0.000 1.149 83 Y CB -0.352 37.995 38.460 -0.189 0.000 0.976 83 Y HN 0.152 nan 8.280 nan 0.000 0.505 84 Q N 0.053 119.893 119.800 0.067 0.000 2.119 84 Q HA -0.129 4.215 4.340 0.007 0.000 0.201 84 Q C 2.577 178.546 176.000 -0.051 0.000 0.972 84 Q CA 1.352 57.162 55.803 0.012 0.000 0.847 84 Q CB -0.911 27.871 28.738 0.074 0.000 0.903 84 Q HN 0.627 nan 8.270 nan 0.000 0.433 85 A N 0.419 123.220 122.820 -0.032 0.000 1.877 85 A HA -0.133 4.191 4.320 0.007 0.000 0.216 85 A C 2.452 180.001 177.584 -0.057 0.000 1.186 85 A CA 1.672 53.691 52.037 -0.030 0.000 0.620 85 A CB -0.692 18.302 19.000 -0.011 0.000 0.822 85 A HN 0.209 nan 8.150 nan 0.000 0.443 86 V N -0.094 119.770 119.914 -0.083 0.000 2.358 86 V HA -0.218 3.906 4.120 0.007 0.000 0.246 86 V C 2.647 178.649 176.094 -0.153 0.000 1.047 86 V CA 2.189 64.445 62.300 -0.073 0.000 1.035 86 V CB -0.789 31.010 31.823 -0.041 0.000 0.658 86 V HN 0.678 nan 8.190 nan 0.000 0.452 87 R N -0.123 120.197 120.500 -0.300 0.000 2.081 87 R HA -0.173 4.171 4.340 0.007 0.000 0.235 87 R C 2.348 178.476 176.300 -0.287 0.000 1.131 87 R CA 2.173 57.970 56.100 -0.504 0.000 0.960 87 R CB -0.500 29.532 30.300 -0.446 0.000 0.856 87 R HN 0.506 nan 8.270 nan 0.000 0.436 88 T N 0.832 115.325 114.554 -0.100 0.000 2.708 88 T HA -0.163 4.191 4.350 0.007 0.000 0.266 88 T C 1.569 176.257 174.700 -0.020 0.000 1.037 88 T CA 1.523 63.626 62.100 0.005 0.000 1.146 88 T CB -0.451 68.424 68.868 0.012 0.000 0.865 88 T HN 0.451 nan 8.240 nan 0.000 0.435 89 N N -0.007 118.662 118.700 -0.051 0.000 2.120 89 N HA -0.128 4.616 4.740 0.007 0.000 0.188 89 N C 1.870 177.335 175.510 -0.076 0.000 1.024 89 N CA 1.065 54.089 53.050 -0.043 0.000 0.852 89 N CB -0.226 38.245 38.487 -0.026 0.000 1.003 89 N HN 0.340 nan 8.380 nan 0.000 0.424 90 F N 0.822 120.576 119.950 -0.327 0.000 2.102 90 F HA -0.116 4.415 4.527 0.006 0.000 0.298 90 F C 1.782 177.332 175.800 -0.416 0.000 1.105 90 F CA 1.615 59.335 58.000 -0.468 0.000 1.239 90 F CB -0.508 37.957 39.000 -0.891 0.000 0.991 90 F HN -0.000 nan 8.300 nan 0.000 0.474 91 F N 0.237 120.164 119.950 -0.038 0.000 2.259 91 F HA -0.145 4.386 4.527 0.007 0.000 0.298 91 F C 2.180 177.926 175.800 -0.090 0.000 1.088 91 F CA 0.695 58.640 58.000 -0.091 0.000 1.358 91 F CB -0.522 38.383 39.000 -0.158 0.000 1.040 91 F HN -0.075 nan 8.300 nan 0.000 0.505 92 D N -0.032 120.412 120.400 0.073 0.000 2.104 92 D HA -0.154 4.490 4.640 0.007 0.000 0.194 92 D C 2.255 178.569 176.300 0.024 0.000 0.994 92 D CA 1.816 55.844 54.000 0.046 0.000 0.830 92 D CB -0.797 40.008 40.800 0.007 0.000 0.959 92 D HN 0.122 nan 8.370 nan 0.000 0.452 93 T N -0.069 114.453 114.554 -0.053 0.000 2.746 93 T HA -0.197 4.157 4.350 0.007 0.000 0.267 93 T C 1.732 176.415 174.700 -0.028 0.000 1.039 93 T CA 1.083 63.133 62.100 -0.083 0.000 1.142 93 T CB -0.505 68.262 68.868 -0.169 0.000 0.866 93 T HN 0.221 nan 8.240 nan 0.000 0.444 94 Y N 1.106 121.301 120.300 -0.175 0.000 2.081 94 Y HA -0.167 4.387 4.550 0.006 0.000 0.280 94 Y C 1.935 178.008 175.900 0.288 0.000 1.163 94 Y CA 1.146 59.236 58.100 -0.016 0.000 1.135 94 Y CB -0.809 37.633 38.460 -0.029 0.000 0.970 94 Y HN 0.298 nan 8.280 nan 0.000 0.498 95 F N 0.251 120.152 119.950 -0.082 0.000 2.134 95 F HA -0.284 4.247 4.527 0.006 0.000 0.299 95 F C 2.173 177.903 175.800 -0.117 0.000 1.097 95 F CA 0.713 58.663 58.000 -0.084 0.000 1.264 95 F CB -0.263 38.765 39.000 0.047 0.000 1.001 95 F HN 0.194 nan 8.300 nan 0.000 0.479 96 N N 0.678 119.403 118.700 0.041 0.000 2.104 96 N HA -0.177 4.567 4.740 0.007 0.000 0.190 96 N C 1.269 176.767 175.510 -0.020 0.000 1.024 96 N CA 1.121 54.129 53.050 -0.070 0.000 0.853 96 N CB -0.744 37.690 38.487 -0.089 0.000 1.008 96 N HN 0.254 nan 8.380 nan 0.000 0.424 97 N N 0.992 119.694 118.700 0.004 0.000 2.244 97 N HA -0.014 4.730 4.740 0.007 0.000 0.183 97 N C 1.625 177.165 175.510 0.049 0.000 1.016 97 N CA 0.899 53.962 53.050 0.023 0.000 0.866 97 N CB -0.358 38.149 38.487 0.033 0.000 0.980 97 N HN 0.228 nan 8.380 nan 0.000 0.430 98 A N 0.771 123.622 122.820 0.051 0.000 1.877 98 A HA -0.086 4.238 4.320 0.007 0.000 0.216 98 A C 2.481 180.175 177.584 0.184 0.000 1.186 98 A CA 1.304 53.402 52.037 0.101 0.000 0.620 98 A CB -0.867 18.197 19.000 0.106 0.000 0.822 98 A HN 0.080 nan 8.150 nan 0.000 0.443 99 V N 0.349 120.404 119.914 0.236 0.000 2.252 99 V HA -0.321 3.803 4.120 0.007 0.000 0.249 99 V C 2.443 178.594 176.094 0.094 0.000 1.056 99 V CA 2.269 64.685 62.300 0.193 0.000 1.022 99 V CB -0.724 31.121 31.823 0.037 0.000 0.641 99 V HN 0.592 nan 8.190 nan 0.000 0.445 100 I N 0.174 120.774 120.570 0.050 0.000 2.264 100 I HA -0.248 3.926 4.170 0.007 0.000 0.248 100 I C 1.852 177.993 176.117 0.040 0.000 1.111 100 I CA 1.586 62.905 61.300 0.031 0.000 1.382 100 I CB -0.443 37.566 38.000 0.015 0.000 1.060 100 I HN 0.332 nan 8.210 nan 0.000 0.418 101 D N 0.470 120.902 120.400 0.054 0.000 2.363 101 D HA 0.058 4.702 4.640 0.007 0.000 0.226 101 D C 1.593 177.919 176.300 0.044 0.000 1.020 101 D CA 1.026 55.056 54.000 0.049 0.000 0.892 101 D CB 0.335 41.172 40.800 0.061 0.000 0.900 101 D HN 0.491 nan 8.370 nan 0.000 0.531 102 G N 0.543 109.376 108.800 0.054 0.000 2.176 102 G HA2 -0.261 3.703 3.960 0.007 0.000 0.232 102 G HA3 -0.261 3.703 3.960 0.007 0.000 0.232 102 G C 0.376 175.297 174.900 0.036 0.000 0.986 102 G CA -0.331 44.795 45.100 0.044 0.000 0.643 102 G HN 0.342 nan 8.290 nan 0.000 0.522 103 I N 0.666 121.256 120.570 0.033 0.000 2.634 103 I HA 0.324 4.499 4.170 0.007 0.000 0.284 103 I C 1.402 177.514 176.117 -0.008 0.000 1.124 103 I CA -0.202 61.048 61.300 -0.083 0.000 1.417 103 I CB 0.820 38.678 38.000 -0.236 0.000 1.396 103 I HN -0.026 nan 8.210 nan 0.000 0.571 104 R N 4.107 124.548 120.500 -0.098 0.000 2.549 104 R HA 0.205 4.549 4.340 0.007 0.000 0.361 104 R C -0.426 175.864 176.300 -0.017 0.000 0.969 104 R CA -0.097 56.052 56.100 0.082 0.000 1.158 104 R CB 0.616 30.943 30.300 0.046 0.000 1.456 104 R HN 0.621 nan 8.270 nan 0.000 0.540 105 Q N 0.250 119.841 119.800 -0.349 0.000 2.292 105 Q HA 0.468 4.812 4.340 0.007 0.000 0.270 105 Q C -1.601 174.028 176.000 -0.617 0.000 1.024 105 Q CA -0.378 55.271 55.803 -0.256 0.000 0.768 105 Q CB 1.260 29.853 28.738 -0.242 0.000 1.250 105 Q HN -0.107 nan 8.270 nan 0.000 0.447 106 F N 1.994 121.839 119.950 -0.174 0.000 2.551 106 F HA 0.639 5.170 4.527 0.007 0.000 0.316 106 F C -0.598 175.163 175.800 -0.065 0.000 1.089 106 F CA -0.937 56.911 58.000 -0.252 0.000 0.915 106 F CB 2.139 40.767 39.000 -0.620 0.000 1.186 106 F HN 0.196 nan 8.300 nan 0.000 0.456 107 V N 4.300 124.285 119.914 0.118 0.000 2.525 107 V HA 0.413 4.538 4.120 0.007 0.000 0.299 107 V C -0.368 175.930 176.094 0.340 0.000 1.034 107 V CA -0.714 61.668 62.300 0.137 0.000 0.863 107 V CB 1.897 33.577 31.823 -0.239 0.000 0.999 107 V HN 0.557 nan 8.190 nan 0.000 0.423 108 I N 5.791 126.540 120.570 0.297 0.000 2.307 108 I HA 0.372 4.546 4.170 0.007 0.000 0.289 108 I C -0.344 175.846 176.117 0.122 0.000 1.021 108 I CA -0.280 61.178 61.300 0.264 0.000 1.224 108 I CB 1.150 39.305 38.000 0.258 0.000 1.376 108 I HN 0.375 nan 8.210 nan 0.000 0.470 109 L N 6.670 127.933 121.223 0.067 0.000 2.305 109 L HA 0.441 4.785 4.340 0.007 0.000 0.281 109 L C 1.022 177.841 176.870 -0.086 0.000 1.085 109 L CA -0.379 54.421 54.840 -0.068 0.000 0.813 109 L CB 1.150 43.129 42.059 -0.134 0.000 1.157 109 L HN 0.868 nan 8.230 nan 0.000 0.436 110 A N 2.161 124.918 122.820 -0.105 0.000 2.519 110 A HA -0.196 4.128 4.320 0.007 0.000 0.297 110 A C 1.545 179.112 177.584 -0.028 0.000 1.472 110 A CA 0.769 52.764 52.037 -0.071 0.000 0.739 110 A CB -1.738 17.213 19.000 -0.081 0.000 1.096 110 A HN 0.985 nan 8.150 nan 0.000 0.414 111 S N -0.338 115.363 115.700 0.002 0.000 2.447 111 S HA 0.275 4.749 4.470 0.007 0.000 0.233 111 S C 2.514 177.139 174.600 0.043 0.000 1.006 111 S CA 1.388 59.611 58.200 0.039 0.000 0.957 111 S CB -0.700 62.543 63.200 0.073 0.000 0.773 111 S HN 2.660 nan 8.310 nan 0.000 0.507 112 G N 2.333 111.151 108.800 0.030 0.000 2.672 112 G HA2 -0.332 3.632 3.960 0.007 0.000 0.324 112 G HA3 -0.332 3.632 3.960 0.007 0.000 0.324 112 G C 0.468 175.408 174.900 0.066 0.000 1.286 112 G CA 0.742 45.862 45.100 0.033 0.000 1.004 112 G HN 0.674 nan 8.290 nan 0.000 0.548 113 L N 1.423 122.684 121.223 0.062 0.000 2.653 113 L HA 0.241 4.585 4.340 0.007 0.000 0.231 113 L C 0.753 177.668 176.870 0.075 0.000 1.153 113 L CA -0.225 54.663 54.840 0.081 0.000 0.933 113 L CB -0.086 42.026 42.059 0.087 0.000 1.175 113 L HN 0.453 nan 8.230 nan 0.000 0.473 114 D N 0.941 121.391 120.400 0.083 0.000 2.493 114 D HA -0.068 4.576 4.640 0.007 0.000 0.240 114 D C 1.058 177.450 176.300 0.153 0.000 1.142 114 D CA 0.297 54.364 54.000 0.111 0.000 0.872 114 D CB 1.198 42.064 40.800 0.109 0.000 1.173 114 D HN 0.164 nan 8.370 nan 0.000 0.467 115 S N 3.196 119.004 115.700 0.181 0.000 2.575 115 S HA 0.144 4.618 4.470 0.007 0.000 0.237 115 S C 1.457 176.284 174.600 0.378 0.000 0.975 115 S CA -0.488 57.856 58.200 0.240 0.000 0.960 115 S CB 0.148 63.478 63.200 0.217 0.000 0.822 115 S HN 0.452 nan 8.310 nan 0.000 0.472 116 R N 1.234 121.941 120.500 0.346 0.000 2.117 116 R HA -0.053 4.292 4.340 0.007 0.000 0.243 116 R C 2.438 179.079 176.300 0.568 0.000 1.143 116 R CA 1.522 57.877 56.100 0.425 0.000 0.968 116 R CB -0.679 29.914 30.300 0.488 0.000 0.863 116 R HN 0.600 nan 8.270 nan 0.000 0.444 117 A N -0.113 122.955 122.820 0.414 0.000 2.070 117 A HA -0.158 4.166 4.320 0.007 0.000 0.220 117 A C 1.357 178.989 177.584 0.080 0.000 1.159 117 A CA 1.164 53.278 52.037 0.128 0.000 0.656 117 A CB -0.305 18.588 19.000 -0.179 0.000 0.800 117 A HN 0.341 nan 8.150 nan 0.000 0.453 118 Y N -0.558 119.843 120.300 0.168 0.000 2.441 118 Y HA 0.057 4.611 4.550 0.007 0.000 0.288 118 Y C 2.530 178.571 175.900 0.235 0.000 1.118 118 Y CA 1.132 59.275 58.100 0.072 0.000 1.215 118 Y CB 0.011 38.298 38.460 -0.288 0.000 1.118 118 Y HN 0.425 nan 8.280 nan 0.000 0.547 119 R N -0.255 120.522 120.500 0.461 0.000 2.206 119 R HA 0.233 4.577 4.340 0.007 0.000 0.198 119 R C 0.216 176.572 176.300 0.093 0.000 0.986 119 R CA 0.117 56.425 56.100 0.347 0.000 1.029 119 R CB -0.314 30.185 30.300 0.331 0.000 0.966 119 R HN 0.118 nan 8.270 nan 0.000 0.487 120 L N 2.211 123.416 121.223 -0.032 0.000 2.453 120 L HA 0.192 4.536 4.340 0.007 0.000 0.261 120 L C -0.241 176.230 176.870 -0.665 0.000 1.179 120 L CA -0.516 54.059 54.840 -0.441 0.000 0.813 120 L CB 0.619 42.191 42.059 -0.812 0.000 1.110 120 L HN 0.099 nan 8.230 nan 0.000 0.466 121 D N 1.345 121.367 120.400 -0.630 0.000 2.316 121 D HA 0.194 4.838 4.640 0.007 0.000 0.245 121 D C -1.051 174.909 176.300 -0.566 0.000 1.171 121 D CA 0.176 53.916 54.000 -0.432 0.000 0.856 121 D CB 0.704 41.351 40.800 -0.256 0.000 1.090 121 D HN 0.235 nan 8.370 nan 0.000 0.476 122 W N 2.899 124.127 121.300 -0.120 0.000 2.587 122 W HA 0.316 4.980 4.660 0.007 0.000 0.324 122 W C -1.850 174.607 176.519 -0.104 0.000 1.040 122 W CA -1.808 55.438 57.345 -0.165 0.000 1.222 122 W CB 0.827 30.160 29.460 -0.211 0.000 1.381 122 W HN 0.174 nan 8.180 nan 0.000 0.483 123 P HA 0.109 nan 4.420 nan 0.000 0.269 123 P C 0.010 177.355 177.300 0.076 0.000 1.215 123 P CA -0.141 63.010 63.100 0.085 0.000 0.780 123 P CB 0.445 32.192 31.700 0.078 0.000 0.898 124 T N 1.112 115.691 114.554 0.040 0.000 2.946 124 T HA 0.326 4.680 4.350 0.007 0.000 0.311 124 T C 1.380 176.087 174.700 0.013 0.000 1.063 124 T CA 1.268 63.379 62.100 0.018 0.000 1.139 124 T CB -0.142 68.730 68.868 0.007 0.000 0.994 124 T HN 0.839 nan 8.240 nan 0.000 0.547 125 G N 2.468 111.262 108.800 -0.010 0.000 2.194 125 G HA2 -0.252 3.712 3.960 0.007 0.000 0.236 125 G HA3 -0.252 3.712 3.960 0.007 0.000 0.236 125 G C 0.318 175.207 174.900 -0.019 0.000 0.987 125 G CA -0.021 45.069 45.100 -0.016 0.000 0.635 125 G HN 0.866 nan 8.290 nan 0.000 0.520 126 T N 2.319 116.865 114.554 -0.013 0.000 2.901 126 T HA 0.512 4.866 4.350 0.007 0.000 0.301 126 T C 0.635 175.235 174.700 -0.167 0.000 1.012 126 T CA 0.899 62.981 62.100 -0.030 0.000 1.135 126 T CB 1.329 70.185 68.868 -0.019 0.000 0.936 126 T HN 0.929 nan 8.240 nan 0.000 0.539 127 T N -0.259 114.198 114.554 -0.161 0.000 2.829 127 T HA 0.670 5.024 4.350 0.007 0.000 0.280 127 T C -0.627 173.844 174.700 -0.381 0.000 0.999 127 T CA -0.824 61.085 62.100 -0.319 0.000 0.983 127 T CB 1.228 69.940 68.868 -0.259 0.000 0.968 127 T HN 0.287 nan 8.240 nan 0.000 0.446 128 V N 3.630 123.186 119.914 -0.598 0.000 2.447 128 V HA 0.355 4.479 4.120 0.007 0.000 0.292 128 V C -1.333 174.483 176.094 -0.463 0.000 1.021 128 V CA -1.016 60.980 62.300 -0.506 0.000 0.850 128 V CB 0.614 31.976 31.823 -0.768 0.000 1.005 128 V HN 0.910 nan 8.190 nan 0.000 0.426 129 Y N 2.282 122.531 120.300 -0.084 0.000 2.313 129 Y HA 0.505 5.059 4.550 0.006 0.000 0.332 129 Y C 0.738 176.632 175.900 -0.009 0.000 1.071 129 Y CA -0.433 57.648 58.100 -0.032 0.000 1.169 129 Y CB 1.202 39.663 38.460 0.002 0.000 1.192 129 Y HN 0.558 nan 8.280 nan 0.000 0.487 130 E N 4.359 124.630 120.200 0.119 0.000 2.145 130 E HA 0.470 4.824 4.350 0.007 0.000 0.270 130 E C -1.097 175.556 176.600 0.088 0.000 0.906 130 E CA -0.508 55.950 56.400 0.097 0.000 0.761 130 E CB 1.784 31.525 29.700 0.068 0.000 1.116 130 E HN 0.526 nan 8.360 nan 0.000 0.408 131 I N 2.888 123.487 120.570 0.049 0.000 2.362 131 I HA 0.413 4.588 4.170 0.007 0.000 0.289 131 I C -0.249 175.851 176.117 -0.029 0.000 0.994 131 I CA -0.384 60.916 61.300 0.000 0.000 1.158 131 I CB 1.125 39.071 38.000 -0.090 0.000 1.315 131 I HN 0.440 nan 8.210 nan 0.000 0.451 132 D N 3.794 124.190 120.400 -0.007 0.000 2.725 132 D HA 0.154 4.798 4.640 0.007 0.000 0.292 132 D C -1.130 175.174 176.300 0.007 0.000 1.288 132 D CA -0.523 53.469 54.000 -0.013 0.000 0.784 132 D CB 1.668 42.470 40.800 0.003 0.000 1.308 132 D HN 0.403 nan 8.370 nan 0.000 0.429 133 Q N 0.974 120.776 119.800 0.004 0.000 2.386 133 Q HA 0.116 4.460 4.340 0.007 0.000 0.282 133 Q C -1.393 174.625 176.000 0.030 0.000 1.050 133 Q CA -0.980 54.833 55.803 0.016 0.000 0.918 133 Q CB 0.720 29.463 28.738 0.009 0.000 1.266 133 Q HN 0.235 nan 8.270 nan 0.000 0.423 134 P HA -0.235 nan 4.420 nan 0.000 0.216 134 P C 1.078 178.408 177.300 0.049 0.000 1.150 134 P CA 1.903 65.028 63.100 0.042 0.000 0.837 134 P CB 0.073 31.797 31.700 0.039 0.000 0.786 135 K N 0.289 120.716 120.400 0.046 0.000 2.147 135 K HA -0.069 4.255 4.320 0.007 0.000 0.205 135 K C 2.306 178.960 176.600 0.089 0.000 1.049 135 K CA 1.756 58.078 56.287 0.059 0.000 0.936 135 K CB -1.764 30.759 32.500 0.039 0.000 0.722 135 K HN 0.038 nan 8.250 nan 0.000 0.446 136 V N 1.178 121.135 119.914 0.071 0.000 2.307 136 V HA -0.191 3.933 4.120 0.007 0.000 0.245 136 V C 2.538 178.710 176.094 0.130 0.000 1.045 136 V CA 1.742 64.097 62.300 0.092 0.000 1.024 136 V CB -0.339 31.511 31.823 0.044 0.000 0.651 136 V HN 0.531 nan 8.190 nan 0.000 0.449 137 L N 0.008 121.285 121.223 0.089 0.000 2.046 137 L HA -0.141 4.203 4.340 0.007 0.000 0.208 137 L C 2.710 179.626 176.870 0.077 0.000 1.077 137 L CA 1.561 56.449 54.840 0.080 0.000 0.747 137 L CB -0.823 41.273 42.059 0.062 0.000 0.896 137 L HN 0.360 nan 8.230 nan 0.000 0.432 138 A N -0.647 122.222 122.820 0.081 0.000 1.898 138 A HA -0.277 4.047 4.320 0.007 0.000 0.216 138 A C 2.203 179.830 177.584 0.073 0.000 1.181 138 A CA 1.478 53.555 52.037 0.067 0.000 0.620 138 A CB -0.854 18.186 19.000 0.068 0.000 0.819 138 A HN 0.474 nan 8.150 nan 0.000 0.442 139 Y N 0.641 120.951 120.300 0.017 0.000 2.128 139 Y HA -0.241 4.311 4.550 0.003 0.000 0.284 139 Y C 2.369 178.276 175.900 0.011 0.000 1.154 139 Y CA 2.483 60.592 58.100 0.015 0.000 1.149 139 Y CB -0.294 38.174 38.460 0.014 0.000 0.976 139 Y HN 0.301 nan 8.280 nan 0.000 0.505 140 K N -0.051 120.316 120.400 -0.054 0.000 2.026 140 K HA -0.174 4.150 4.320 0.007 0.000 0.208 140 K C 2.394 178.884 176.600 -0.183 0.000 1.048 140 K CA 1.858 58.056 56.287 -0.148 0.000 0.929 140 K CB -0.381 32.127 32.500 0.014 0.000 0.713 140 K HN 0.500 nan 8.250 nan 0.000 0.439 141 S N -0.071 115.586 115.700 -0.072 0.000 2.368 141 S HA -0.166 4.308 4.470 0.007 0.000 0.224 141 S C 2.175 176.732 174.600 -0.071 0.000 1.029 141 S CA 1.704 59.886 58.200 -0.031 0.000 0.988 141 S CB -1.054 62.161 63.200 0.025 0.000 0.838 141 S HN 0.574 nan 8.310 nan 0.000 0.462 142 T N -0.522 113.974 114.554 -0.096 0.000 2.812 142 T HA -0.075 4.279 4.350 0.007 0.000 0.264 142 T C 1.941 176.562 174.700 -0.130 0.000 1.042 142 T CA 1.742 63.789 62.100 -0.089 0.000 1.140 142 T CB -1.557 67.272 68.868 -0.064 0.000 0.870 142 T HN 0.399 nan 8.240 nan 0.000 0.445 143 T N 2.403 116.798 114.554 -0.265 0.000 2.720 143 T HA 0.076 4.430 4.350 0.007 0.000 0.268 143 T C 1.889 176.554 174.700 -0.059 0.000 1.037 143 T CA 1.338 63.291 62.100 -0.244 0.000 1.144 143 T CB -0.522 68.004 68.868 -0.569 0.000 0.864 143 T HN 0.288 nan 8.240 nan 0.000 0.444 144 L N 0.581 121.722 121.223 -0.137 0.000 2.056 144 L HA -0.038 4.306 4.340 0.007 0.000 0.207 144 L C 3.057 179.922 176.870 -0.007 0.000 1.078 144 L CA 1.054 55.828 54.840 -0.110 0.000 0.749 144 L CB -0.682 41.194 42.059 -0.305 0.000 0.901 144 L HN 0.236 nan 8.230 nan 0.000 0.433 145 A N 0.445 123.252 122.820 -0.022 0.000 1.892 145 A HA -0.295 4.029 4.320 0.007 0.000 0.218 145 A C 2.388 179.968 177.584 -0.008 0.000 1.188 145 A CA 2.277 54.312 52.037 -0.004 0.000 0.631 145 A CB -0.964 18.028 19.000 -0.014 0.000 0.822 145 A HN 0.460 nan 8.150 nan 0.000 0.447 146 E N -0.771 119.409 120.200 -0.033 0.000 2.265 146 E HA -0.226 4.128 4.350 0.007 0.000 0.196 146 E C 1.502 177.976 176.600 -0.210 0.000 0.996 146 E CA 1.713 58.045 56.400 -0.115 0.000 0.832 146 E CB -0.976 28.635 29.700 -0.149 0.000 0.756 146 E HN 0.925 nan 8.360 nan 0.000 0.491 147 H N -1.895 117.161 119.070 -0.024 0.000 2.529 147 H HA 0.438 4.998 4.556 0.007 0.000 0.277 147 H C 1.620 176.957 175.328 0.015 0.000 1.004 147 H CA 0.490 56.538 56.048 -0.000 0.000 1.167 147 H CB 0.984 30.750 29.762 0.007 0.000 1.445 147 H HN 0.521 nan 8.280 nan 0.000 0.554 148 G N 0.577 109.426 108.800 0.081 0.000 2.143 148 G HA2 -0.275 3.689 3.960 0.007 0.000 0.248 148 G HA3 -0.275 3.689 3.960 0.007 0.000 0.248 148 G C -0.155 174.793 174.900 0.081 0.000 0.991 148 G CA 0.375 45.514 45.100 0.066 0.000 0.689 148 G HN 0.243 nan 8.290 nan 0.000 0.522 149 V N 1.811 121.772 119.914 0.079 0.000 2.370 149 V HA 0.751 4.875 4.120 0.007 0.000 0.279 149 V C 0.692 176.828 176.094 0.070 0.000 1.029 149 V CA 0.354 62.691 62.300 0.061 0.000 0.870 149 V CB 1.294 33.096 31.823 -0.035 0.000 0.984 149 V HN 0.798 nan 8.190 nan 0.000 0.451 150 T N 3.642 118.264 114.554 0.113 0.000 2.906 150 T HA 0.732 5.086 4.350 0.007 0.000 0.295 150 T C -2.893 171.862 174.700 0.093 0.000 1.075 150 T CA -1.970 60.210 62.100 0.132 0.000 1.005 150 T CB 2.308 71.205 68.868 0.047 0.000 1.136 150 T HN 0.448 nan 8.240 nan 0.000 0.498 151 P HA 0.242 nan 4.420 nan 0.000 0.277 151 P C 0.892 178.111 177.300 -0.134 0.000 1.240 151 P CA -0.379 62.537 63.100 -0.306 0.000 0.798 151 P CB 1.172 32.450 31.700 -0.703 0.000 0.979 152 T N -1.627 112.884 114.554 -0.073 0.000 2.976 152 T HA 0.214 4.568 4.350 0.007 0.000 0.257 152 T C 0.996 175.658 174.700 -0.064 0.000 1.051 152 T CA 0.447 62.529 62.100 -0.031 0.000 1.141 152 T CB -0.510 68.374 68.868 0.027 0.000 0.881 152 T HN 0.529 nan 8.240 nan 0.000 0.461 153 A N 1.601 124.363 122.820 -0.096 0.000 2.296 153 A HA 0.426 4.750 4.320 0.007 0.000 0.264 153 A C 0.183 177.612 177.584 -0.258 0.000 1.097 153 A CA -0.391 51.543 52.037 -0.172 0.000 0.811 153 A CB -0.074 18.743 19.000 -0.305 0.000 1.072 153 A HN 0.382 nan 8.150 nan 0.000 0.495 154 D N 0.523 120.756 120.400 -0.279 0.000 2.470 154 D HA 0.117 4.762 4.640 0.007 0.000 0.226 154 D C 0.179 176.248 176.300 -0.386 0.000 1.196 154 D CA 0.084 53.918 54.000 -0.278 0.000 0.979 154 D CB -0.339 40.322 40.800 -0.232 0.000 1.059 154 D HN 0.442 nan 8.370 nan 0.000 0.515 155 R N 3.343 123.621 120.500 -0.369 0.000 2.297 155 R HA 0.409 4.753 4.340 0.007 0.000 0.308 155 R C -0.425 175.685 176.300 -0.316 0.000 1.029 155 R CA -0.587 55.277 56.100 -0.394 0.000 0.929 155 R CB 0.660 30.717 30.300 -0.405 0.000 1.046 155 R HN 0.247 nan 8.270 nan 0.000 0.461 156 R N 3.374 123.659 120.500 -0.359 0.000 2.409 156 R HA 0.197 4.541 4.340 0.007 0.000 0.313 156 R C -0.826 175.431 176.300 -0.072 0.000 0.953 156 R CA -0.686 55.269 56.100 -0.242 0.000 0.849 156 R CB 2.163 32.222 30.300 -0.401 0.000 1.171 156 R HN 0.612 nan 8.270 nan 0.000 0.458 157 E N 1.927 122.121 120.200 -0.009 0.000 2.354 157 E HA 0.182 4.536 4.350 0.007 0.000 0.269 157 E C -0.531 176.127 176.600 0.098 0.000 1.036 157 E CA -0.289 56.138 56.400 0.045 0.000 0.876 157 E CB 1.594 31.315 29.700 0.035 0.000 1.009 157 E HN 0.167 nan 8.360 nan 0.000 0.416 158 V N 4.970 124.950 119.914 0.111 0.000 2.327 158 V HA 0.208 4.332 4.120 0.007 0.000 0.272 158 V C -2.275 173.870 176.094 0.084 0.000 1.019 158 V CA -1.668 60.703 62.300 0.118 0.000 0.814 158 V CB 1.014 32.927 31.823 0.150 0.000 1.040 158 V HN 0.571 nan 8.190 nan 0.000 0.440 159 P HA 0.524 nan 4.420 nan 0.000 0.280 159 P C -0.643 176.694 177.300 0.061 0.000 1.386 159 P CA 0.074 63.209 63.100 0.058 0.000 0.899 159 P CB 1.551 33.282 31.700 0.052 0.000 1.098 160 I N 1.757 122.360 120.570 0.056 0.000 2.882 160 I HA 0.300 4.474 4.170 0.007 0.000 0.298 160 I C -1.433 174.708 176.117 0.041 0.000 1.462 160 I CA -0.809 60.531 61.300 0.067 0.000 1.000 160 I CB 2.779 40.850 38.000 0.118 0.000 1.340 160 I HN 0.020 nan 8.210 nan 0.000 0.462 161 D N 4.531 124.957 120.400 0.043 0.000 2.308 161 D HA 0.291 4.935 4.640 0.007 0.000 0.251 161 D C 0.828 177.146 176.300 0.029 0.000 1.127 161 D CA 0.025 54.035 54.000 0.017 0.000 0.876 161 D CB 1.167 41.978 40.800 0.018 0.000 1.176 161 D HN 0.520 nan 8.370 nan 0.000 0.446 162 L N 3.048 124.228 121.223 -0.072 0.000 2.456 162 L HA -0.031 4.313 4.340 0.007 0.000 0.224 162 L C 2.053 178.948 176.870 0.040 0.000 1.148 162 L CA 0.668 55.408 54.840 -0.168 0.000 0.825 162 L CB -0.190 41.633 42.059 -0.393 0.000 0.937 162 L HN 0.451 nan 8.230 nan 0.000 0.450 163 R N -1.114 119.402 120.500 0.028 0.000 2.275 163 R HA 0.018 4.362 4.340 0.007 0.000 0.199 163 R C 0.756 177.101 176.300 0.075 0.000 0.989 163 R CA 0.186 56.304 56.100 0.031 0.000 1.016 163 R CB 0.155 30.446 30.300 -0.014 0.000 0.918 163 R HN 0.336 nan 8.270 nan 0.000 0.473 164 Q N 0.351 120.223 119.800 0.120 0.000 2.239 164 Q HA 0.066 4.411 4.340 0.007 0.000 0.193 164 Q C -0.483 175.598 176.000 0.136 0.000 1.004 164 Q CA -0.412 55.452 55.803 0.100 0.000 1.040 164 Q CB 0.279 29.066 28.738 0.082 0.000 1.149 164 Q HN -0.141 nan 8.270 nan 0.000 0.535 165 D N 1.608 122.039 120.400 0.052 0.000 2.498 165 D HA -0.006 4.638 4.640 0.007 0.000 0.229 165 D C 0.782 177.078 176.300 -0.007 0.000 1.188 165 D CA -0.054 53.922 54.000 -0.039 0.000 1.028 165 D CB -0.117 40.650 40.800 -0.054 0.000 1.087 165 D HN 0.479 nan 8.370 nan 0.000 0.510 166 W N 1.807 123.090 121.300 -0.028 0.000 2.576 166 W HA 0.111 4.775 4.660 0.007 0.000 0.270 166 W C -1.493 175.008 176.519 -0.030 0.000 1.255 166 W CA 0.087 57.416 57.345 -0.025 0.000 1.314 166 W CB -1.800 27.643 29.460 -0.029 0.000 1.101 166 W HN 0.250 nan 8.180 nan 0.000 0.595 167 P HA -0.151 nan 4.420 nan 0.000 0.216 167 P C -1.246 175.963 177.300 -0.151 0.000 1.153 167 P CA 2.835 65.643 63.100 -0.487 0.000 0.858 167 P CB -1.360 29.960 31.700 -0.632 0.000 0.789 168 P HA -0.130 nan 4.420 nan 0.000 0.218 168 P C 1.357 178.669 177.300 0.021 0.000 1.149 168 P CA 1.770 64.853 63.100 -0.029 0.000 0.817 168 P CB -0.591 31.094 31.700 -0.024 0.000 0.785 169 A N -0.217 122.634 122.820 0.052 0.000 1.902 169 A HA -0.168 4.157 4.320 0.007 0.000 0.217 169 A C 2.160 179.802 177.584 0.096 0.000 1.181 169 A CA 1.469 53.559 52.037 0.088 0.000 0.623 169 A CB -1.612 17.463 19.000 0.125 0.000 0.818 169 A HN 0.161 nan 8.150 nan 0.000 0.443 170 L N -0.109 121.170 121.223 0.095 0.000 2.056 170 L HA -0.091 4.253 4.340 0.007 0.000 0.207 170 L C 2.412 179.283 176.870 0.002 0.000 1.078 170 L CA 1.878 56.723 54.840 0.009 0.000 0.749 170 L CB -0.680 41.346 42.059 -0.056 0.000 0.901 170 L HN 0.349 nan 8.230 nan 0.000 0.433 171 R N -0.502 120.024 120.500 0.043 0.000 2.081 171 R HA -0.129 4.216 4.340 0.007 0.000 0.235 171 R C 2.369 178.724 176.300 0.092 0.000 1.131 171 R CA 1.631 57.792 56.100 0.103 0.000 0.960 171 R CB -0.657 29.691 30.300 0.080 0.000 0.856 171 R HN 0.649 nan 8.270 nan 0.000 0.436 172 S N 0.644 116.389 115.700 0.075 0.000 2.419 172 S HA -0.075 4.399 4.470 0.007 0.000 0.233 172 S C 2.063 176.725 174.600 0.103 0.000 1.016 172 S CA 0.987 59.232 58.200 0.076 0.000 0.974 172 S CB -0.069 63.167 63.200 0.061 0.000 0.786 172 S HN 0.363 nan 8.310 nan 0.000 0.492 173 A N 0.853 123.758 122.820 0.141 0.000 2.209 173 A HA 0.517 4.841 4.320 0.007 0.000 0.212 173 A C 1.807 179.577 177.584 0.309 0.000 1.158 173 A CA 0.789 52.960 52.037 0.222 0.000 0.742 173 A CB -0.982 18.202 19.000 0.308 0.000 0.790 173 A HN 1.505 nan 8.150 nan 0.000 0.472 174 G N -2.208 106.729 108.800 0.228 0.000 2.192 174 G HA2 -0.195 3.769 3.960 0.007 0.000 0.193 174 G HA3 -0.195 3.769 3.960 0.007 0.000 0.193 174 G C 0.099 175.109 174.900 0.184 0.000 0.999 174 G CA -0.136 45.087 45.100 0.206 0.000 0.659 174 G HN 0.674 nan 8.290 nan 0.000 0.503 175 F N 2.582 122.457 119.950 -0.125 0.000 2.623 175 F HA 0.421 4.952 4.527 0.007 0.000 0.383 175 F C 0.352 176.074 175.800 -0.131 0.000 1.077 175 F CA 0.362 58.151 58.000 -0.351 0.000 1.268 175 F CB 0.753 39.388 39.000 -0.609 0.000 1.053 175 F HN 0.076 nan 8.300 nan 0.000 0.571 176 D N 8.594 128.519 120.400 -0.792 0.000 2.454 176 D HA 0.323 4.968 4.640 0.007 0.000 0.225 176 D C -2.090 173.775 176.300 -0.725 0.000 1.081 176 D CA -2.557 51.125 54.000 -0.530 0.000 0.864 176 D CB 1.501 42.104 40.800 -0.328 0.000 1.040 176 D HN 0.207 nan 8.370 nan 0.000 0.517 177 P HA -0.087 nan 4.420 nan 0.000 0.225 177 P C 1.090 178.352 177.300 -0.064 0.000 1.148 177 P CA 0.725 63.791 63.100 -0.056 0.000 0.779 177 P CB 0.198 32.012 31.700 0.190 0.000 0.780 178 S N -1.804 113.830 115.700 -0.110 0.000 2.562 178 S HA 0.249 4.723 4.470 0.007 0.000 0.221 178 S C 1.006 175.547 174.600 -0.098 0.000 0.975 178 S CA -0.146 58.010 58.200 -0.072 0.000 0.918 178 S CB -0.649 62.517 63.200 -0.056 0.000 0.772 178 S HN 0.058 nan 8.310 nan 0.000 0.531 179 A N 1.554 124.269 122.820 -0.176 0.000 2.293 179 A HA 0.679 5.003 4.320 0.007 0.000 0.302 179 A C 0.127 177.625 177.584 -0.144 0.000 1.119 179 A CA -0.927 51.009 52.037 -0.169 0.000 0.823 179 A CB 0.368 19.227 19.000 -0.235 0.000 1.097 179 A HN 0.511 nan 8.150 nan 0.000 0.491 180 R N 0.672 121.111 120.500 -0.102 0.000 2.522 180 R HA 0.349 4.694 4.340 0.007 0.000 0.284 180 R C -0.458 175.755 176.300 -0.145 0.000 1.032 180 R CA 0.625 56.686 56.100 -0.065 0.000 1.049 180 R CB 0.351 30.625 30.300 -0.043 0.000 0.956 180 R HN 0.674 nan 8.270 nan 0.000 0.422 181 T N 1.427 115.938 114.554 -0.073 0.000 2.856 181 T HA 0.542 4.896 4.350 0.007 0.000 0.283 181 T C -0.636 173.963 174.700 -0.167 0.000 1.008 181 T CA -0.725 61.232 62.100 -0.237 0.000 0.997 181 T CB 1.871 70.581 68.868 -0.263 0.000 0.992 181 T HN 0.632 nan 8.240 nan 0.000 0.454 182 A N 2.745 125.333 122.820 -0.387 0.000 2.249 182 A HA 0.648 4.972 4.320 0.007 0.000 0.314 182 A C -1.179 176.571 177.584 0.276 0.000 1.290 182 A CA -0.768 51.281 52.037 0.020 0.000 0.893 182 A CB 0.159 19.071 19.000 -0.148 0.000 1.165 182 A HN 0.824 nan 8.150 nan 0.000 0.530 183 W N 1.699 123.313 121.300 0.525 0.000 2.512 183 W HA 0.618 5.282 4.660 0.006 0.000 0.335 183 W C -0.344 176.464 176.519 0.480 0.000 1.088 183 W CA -0.555 57.060 57.345 0.451 0.000 1.236 183 W CB 1.573 31.210 29.460 0.295 0.000 1.307 183 W HN 0.520 nan 8.180 nan 0.000 0.567 184 L N 2.687 124.247 121.223 0.561 0.000 2.410 184 L HA 0.833 5.177 4.340 0.007 0.000 0.270 184 L C -0.797 176.066 176.870 -0.012 0.000 0.983 184 L CA -0.983 53.938 54.840 0.136 0.000 0.822 184 L CB 1.820 43.845 42.059 -0.056 0.000 1.285 184 L HN 0.513 nan 8.230 nan 0.000 0.409 185 A N 4.430 127.132 122.820 -0.197 0.000 2.943 185 A HA 0.490 4.814 4.320 0.007 0.000 0.327 185 A C -0.604 176.798 177.584 -0.304 0.000 1.141 185 A CA -0.461 51.462 52.037 -0.190 0.000 0.773 185 A CB 0.157 19.077 19.000 -0.133 0.000 1.143 185 A HN 0.721 nan 8.150 nan 0.000 0.463 186 E N 1.347 121.325 120.200 -0.370 0.000 2.216 186 E HA 0.475 4.829 4.350 0.007 0.000 0.279 186 E C 0.987 177.534 176.600 -0.088 0.000 0.997 186 E CA 0.175 56.355 56.400 -0.367 0.000 0.817 186 E CB 0.800 30.215 29.700 -0.475 0.000 1.096 186 E HN 1.354 nan 8.360 nan 0.000 0.393 187 G N 3.843 112.670 108.800 0.045 0.000 2.341 187 G HA2 -0.260 3.704 3.960 0.007 0.000 0.292 187 G HA3 -0.260 3.704 3.960 0.007 0.000 0.292 187 G C 0.131 175.167 174.900 0.227 0.000 1.021 187 G CA 0.831 46.038 45.100 0.177 0.000 0.905 187 G HN 0.485 nan 8.290 nan 0.000 0.508 188 L N -1.290 120.001 121.223 0.113 0.000 2.666 188 L HA 0.497 4.841 4.340 0.007 0.000 0.184 188 L C 2.447 179.341 176.870 0.040 0.000 1.092 188 L CA 1.042 55.935 54.840 0.089 0.000 0.857 188 L CB -0.500 41.527 42.059 -0.054 0.000 1.281 188 L HN 0.154 nan 8.230 nan 0.000 0.489 189 L N 1.168 122.353 121.223 -0.063 0.000 2.131 189 L HA -0.179 4.165 4.340 0.007 0.000 0.210 189 L C 2.604 179.401 176.870 -0.122 0.000 1.092 189 L CA 1.621 56.385 54.840 -0.127 0.000 0.759 189 L CB -0.711 41.269 42.059 -0.132 0.000 0.903 189 L HN 0.501 nan 8.230 nan 0.000 0.435 190 M N -1.407 118.079 119.600 -0.190 0.000 2.557 190 M HA -0.160 4.324 4.480 0.007 0.000 0.259 190 M C 1.046 177.118 176.300 -0.380 0.000 1.086 190 M CA 1.716 56.827 55.300 -0.316 0.000 1.096 190 M CB -1.104 31.235 32.600 -0.435 0.000 1.424 190 M HN 0.182 nan 8.290 nan 0.000 0.488 191 Y N 0.690 121.046 120.300 0.094 0.000 2.524 191 Y HA 0.524 5.079 4.550 0.009 0.000 0.266 191 Y C 0.295 176.334 175.900 0.232 0.000 1.180 191 Y CA -0.495 57.709 58.100 0.173 0.000 1.244 191 Y CB 0.398 38.908 38.460 0.084 0.000 1.125 191 Y HN 0.096 nan 8.280 nan 0.000 0.524 192 L N 1.355 122.657 121.223 0.131 0.000 2.346 192 L HA 0.491 4.835 4.340 0.007 0.000 0.274 192 L C -2.528 174.127 176.870 -0.358 0.000 1.007 192 L CA -2.399 52.357 54.840 -0.141 0.000 0.818 192 L CB 2.095 44.049 42.059 -0.175 0.000 1.284 192 L HN -0.186 nan 8.230 nan 0.000 0.424 193 P HA 0.020 nan 4.420 nan 0.000 0.268 193 P C 0.183 177.308 177.300 -0.293 0.000 1.208 193 P CA -0.036 62.707 63.100 -0.594 0.000 0.777 193 P CB 0.824 32.167 31.700 -0.594 0.000 0.875 194 A N 2.629 125.335 122.820 -0.190 0.000 1.917 194 A HA -0.237 4.087 4.320 0.007 0.000 0.219 194 A C 2.044 179.531 177.584 -0.161 0.000 1.182 194 A CA 2.740 54.684 52.037 -0.155 0.000 0.633 194 A CB -2.094 16.842 19.000 -0.107 0.000 0.819 194 A HN 0.654 nan 8.150 nan 0.000 0.448 195 T N -2.386 112.082 114.554 -0.143 0.000 2.867 195 T HA 0.101 4.455 4.350 0.007 0.000 0.268 195 T C 1.875 176.482 174.700 -0.155 0.000 1.057 195 T CA 1.597 63.625 62.100 -0.120 0.000 1.136 195 T CB -0.545 68.275 68.868 -0.081 0.000 0.874 195 T HN 0.634 nan 8.240 nan 0.000 0.466 196 A N 1.284 123.986 122.820 -0.195 0.000 1.972 196 A HA -0.092 4.232 4.320 0.007 0.000 0.219 196 A C 2.457 179.871 177.584 -0.283 0.000 1.169 196 A CA 1.668 53.580 52.037 -0.208 0.000 0.635 196 A CB -0.905 17.962 19.000 -0.223 0.000 0.810 196 A HN 0.686 nan 8.150 nan 0.000 0.446 197 Q N -0.192 119.405 119.800 -0.338 0.000 2.050 197 Q HA -0.251 4.094 4.340 0.007 0.000 0.202 197 Q C 1.260 176.888 176.000 -0.621 0.000 0.980 197 Q CA 1.963 57.458 55.803 -0.514 0.000 0.840 197 Q CB -0.211 28.287 28.738 -0.400 0.000 0.898 197 Q HN 0.602 nan 8.270 nan 0.000 0.424 198 D N -0.252 119.875 120.400 -0.454 0.000 2.092 198 D HA -0.138 4.506 4.640 0.007 0.000 0.193 198 D C 1.772 177.893 176.300 -0.298 0.000 0.994 198 D CA 1.551 55.262 54.000 -0.481 0.000 0.828 198 D CB -0.783 39.918 40.800 -0.165 0.000 0.963 198 D HN 0.505 nan 8.370 nan 0.000 0.450 199 G N 0.845 109.538 108.800 -0.178 0.000 2.440 199 G HA2 -0.233 3.731 3.960 0.007 0.000 0.218 199 G HA3 -0.233 3.731 3.960 0.007 0.000 0.218 199 G C 1.620 176.467 174.900 -0.088 0.000 1.154 199 G CA 0.804 45.853 45.100 -0.086 0.000 0.767 199 G HN 0.245 nan 8.290 nan 0.000 0.552 200 L N -0.246 120.858 121.223 -0.198 0.000 1.989 200 L HA 0.074 4.418 4.340 0.007 0.000 0.211 200 L C 2.606 179.371 176.870 -0.176 0.000 1.071 200 L CA 1.750 56.484 54.840 -0.177 0.000 0.749 200 L CB -0.626 41.160 42.059 -0.456 0.000 0.890 200 L HN 0.278 nan 8.230 nan 0.000 0.431 201 F N -1.008 118.756 119.950 -0.309 0.000 2.234 201 F HA -0.191 4.340 4.527 0.008 0.000 0.299 201 F C 2.290 178.084 175.800 -0.010 0.000 1.087 201 F CA 1.159 58.965 58.000 -0.324 0.000 1.340 201 F CB -0.530 37.984 39.000 -0.811 0.000 1.031 201 F HN 0.079 nan 8.300 nan 0.000 0.500 202 T N -0.536 114.142 114.554 0.207 0.000 2.708 202 T HA -0.159 4.195 4.350 0.007 0.000 0.266 202 T C 1.802 176.596 174.700 0.157 0.000 1.037 202 T CA 1.311 63.589 62.100 0.296 0.000 1.146 202 T CB -0.197 68.805 68.868 0.223 0.000 0.865 202 T HN 0.164 nan 8.240 nan 0.000 0.435 203 E N 0.903 121.132 120.200 0.049 0.000 2.077 203 E HA -0.043 4.311 4.350 0.007 0.000 0.193 203 E C 2.294 178.863 176.600 -0.052 0.000 0.989 203 E CA 0.781 57.126 56.400 -0.091 0.000 0.800 203 E CB -0.441 29.071 29.700 -0.313 0.000 0.746 203 E HN 0.515 nan 8.360 nan 0.000 0.452 204 I N 0.986 121.563 120.570 0.012 0.000 2.163 204 I HA -0.225 3.949 4.170 0.007 0.000 0.243 204 I C 2.556 178.710 176.117 0.062 0.000 1.085 204 I CA 1.459 62.614 61.300 -0.242 0.000 1.347 204 I CB -0.678 37.054 38.000 -0.447 0.000 1.044 204 I HN 0.134 nan 8.210 nan 0.000 0.408 205 G N 0.339 109.316 108.800 0.295 0.000 2.442 205 G HA2 -0.219 3.745 3.960 0.007 0.000 0.219 205 G HA3 -0.219 3.745 3.960 0.007 0.000 0.219 205 G C 1.669 176.663 174.900 0.157 0.000 1.141 205 G CA 0.884 46.176 45.100 0.320 0.000 0.763 205 G HN 0.529 nan 8.290 nan 0.000 0.554 206 G N 0.135 109.011 108.800 0.127 0.000 2.534 206 G HA2 0.073 4.037 3.960 0.007 0.000 0.217 206 G HA3 0.073 4.037 3.960 0.007 0.000 0.217 206 G C 1.481 176.457 174.900 0.126 0.000 1.128 206 G CA 0.212 45.362 45.100 0.083 0.000 0.784 206 G HN 0.440 nan 8.290 nan 0.000 0.542 207 L N 0.623 121.975 121.223 0.216 0.000 2.640 207 L HA 0.272 4.616 4.340 0.007 0.000 0.230 207 L C 0.387 177.612 176.870 0.591 0.000 1.123 207 L CA -0.090 55.001 54.840 0.418 0.000 0.900 207 L CB 0.637 42.998 42.059 0.504 0.000 1.146 207 L HN -0.038 nan 8.230 nan 0.000 0.484 208 S N 0.908 116.867 115.700 0.431 0.000 2.438 208 S HA 0.634 5.108 4.470 0.007 0.000 0.316 208 S C 0.328 175.033 174.600 0.175 0.000 1.084 208 S CA -0.688 57.778 58.200 0.442 0.000 1.107 208 S CB 1.561 64.998 63.200 0.395 0.000 0.981 208 S HN 0.226 nan 8.310 nan 0.000 0.466 209 A N 3.221 126.129 122.820 0.146 0.000 2.366 209 A HA 0.495 4.819 4.320 0.007 0.000 0.249 209 A C 0.337 177.929 177.584 0.013 0.000 1.084 209 A CA -0.464 51.600 52.037 0.045 0.000 0.794 209 A CB 0.084 19.094 19.000 0.016 0.000 1.034 209 A HN 0.642 nan 8.150 nan 0.000 0.491 210 V N 1.178 121.082 119.914 -0.017 0.000 2.694 210 V HA 0.356 4.481 4.120 0.007 0.000 0.306 210 V C 1.689 177.795 176.094 0.019 0.000 1.054 210 V CA 1.815 64.101 62.300 -0.025 0.000 1.161 210 V CB 0.067 31.875 31.823 -0.025 0.000 0.916 210 V HN 2.008 nan 8.190 nan 0.000 0.490 211 G N 3.374 112.205 108.800 0.052 0.000 2.176 211 G HA2 -0.255 3.710 3.960 0.007 0.000 0.253 211 G HA3 -0.255 3.710 3.960 0.007 0.000 0.253 211 G C 0.432 175.434 174.900 0.170 0.000 0.979 211 G CA 0.206 45.370 45.100 0.106 0.000 0.641 211 G HN 0.776 nan 8.290 nan 0.000 0.530 212 S N 0.543 116.350 115.700 0.179 0.000 2.580 212 S HA 0.568 5.042 4.470 0.007 0.000 0.266 212 S C 0.697 175.588 174.600 0.485 0.000 1.354 212 S CA 0.684 59.069 58.200 0.308 0.000 1.008 212 S CB 0.631 64.079 63.200 0.413 0.000 0.898 212 S HN 0.948 nan 8.310 nan 0.000 0.555 213 R N 0.279 121.133 120.500 0.590 0.000 2.799 213 R HA 0.790 5.134 4.340 0.007 0.000 0.270 213 R C -1.459 175.284 176.300 0.739 0.000 1.010 213 R CA -0.862 55.616 56.100 0.630 0.000 0.916 213 R CB 1.263 31.850 30.300 0.478 0.000 1.228 213 R HN 0.597 nan 8.270 nan 0.000 0.469 214 I N 0.431 121.247 120.570 0.410 0.000 2.686 214 I HA 0.708 4.882 4.170 0.007 0.000 0.295 214 I C -1.507 174.556 176.117 -0.091 0.000 1.114 214 I CA -0.786 60.653 61.300 0.232 0.000 1.038 214 I CB 2.350 40.255 38.000 -0.158 0.000 1.238 214 I HN 0.971 nan 8.210 nan 0.000 0.420 215 A N 6.644 129.282 122.820 -0.304 0.000 2.371 215 A HA 0.866 5.190 4.320 0.007 0.000 0.311 215 A C -1.668 175.821 177.584 -0.159 0.000 1.068 215 A CA -0.468 51.341 52.037 -0.380 0.000 0.744 215 A CB 1.748 20.207 19.000 -0.902 0.000 1.239 215 A HN 0.475 nan 8.150 nan 0.000 0.435 216 V N 1.336 121.267 119.914 0.029 0.000 2.888 216 V HA 0.400 4.524 4.120 0.007 0.000 0.309 216 V C -0.340 175.876 176.094 0.205 0.000 1.114 216 V CA -0.672 61.636 62.300 0.014 0.000 0.940 216 V CB 2.019 33.885 31.823 0.072 0.000 1.021 216 V HN 0.996 nan 8.190 nan 0.000 0.426 217 E N 2.351 122.656 120.200 0.174 0.000 2.167 217 E HA 0.452 4.806 4.350 0.007 0.000 0.284 217 E C -0.009 176.697 176.600 0.177 0.000 1.016 217 E CA -0.366 56.239 56.400 0.343 0.000 0.817 217 E CB 1.264 31.183 29.700 0.365 0.000 1.080 217 E HN 0.898 nan 8.360 nan 0.000 0.397 218 T N 1.286 115.930 114.554 0.151 0.000 2.849 218 T HA 0.184 4.539 4.350 0.007 0.000 0.284 218 T C 0.449 175.160 174.700 0.019 0.000 1.004 218 T CA -0.837 61.298 62.100 0.059 0.000 1.021 218 T CB 1.583 70.467 68.868 0.026 0.000 1.013 218 T HN 0.254 nan 8.240 nan 0.000 0.527 219 S N 2.098 117.782 115.700 -0.028 0.000 2.499 219 S HA 0.373 4.847 4.470 0.007 0.000 0.275 219 S C -2.316 172.254 174.600 -0.051 0.000 1.257 219 S CA -1.394 56.772 58.200 -0.058 0.000 1.050 219 S CB -0.521 62.629 63.200 -0.082 0.000 0.937 219 S HN 0.588 nan 8.310 nan 0.000 0.490 220 P HA -0.024 nan 4.420 nan 0.000 0.264 220 P C 0.816 178.091 177.300 -0.042 0.000 1.179 220 P CA -0.219 62.838 63.100 -0.072 0.000 0.763 220 P CB 0.411 32.026 31.700 -0.142 0.000 0.806 221 L N 3.640 124.807 121.223 -0.092 0.000 2.017 221 L HA -0.115 4.229 4.340 0.007 0.000 0.208 221 L C 0.764 177.452 176.870 -0.303 0.000 1.073 221 L CA 1.987 56.697 54.840 -0.217 0.000 0.745 221 L CB -0.641 41.268 42.059 -0.250 0.000 0.894 221 L HN 0.416 nan 8.230 nan 0.000 0.432 222 H N -0.771 118.354 119.070 0.092 0.000 2.348 222 H HA 0.507 5.067 4.556 0.007 0.000 0.232 222 H C 0.080 175.367 175.328 -0.068 0.000 1.419 222 H CA 0.293 56.397 56.048 0.093 0.000 1.416 222 H CB 0.422 30.204 29.762 0.033 0.000 1.510 222 H HN 0.231 nan 8.280 nan 0.000 0.507 223 G N -0.239 108.530 108.800 -0.052 0.000 4.716 223 G HA2 0.209 4.173 3.960 0.007 0.000 0.282 223 G HA3 0.209 4.173 3.960 0.007 0.000 0.282 223 G C 0.697 175.466 174.900 -0.218 0.000 1.173 223 G CA 0.369 45.371 45.100 -0.163 0.000 0.913 223 G HN 0.497 nan 8.290 nan 0.000 0.566 224 D N -0.035 120.115 120.400 -0.417 0.000 2.259 224 D HA 0.177 4.821 4.640 0.007 0.000 0.216 224 D C 2.007 178.241 176.300 -0.110 0.000 0.961 224 D CA 1.549 55.409 54.000 -0.234 0.000 0.878 224 D CB -0.503 40.128 40.800 -0.282 0.000 1.009 224 D HN 0.462 nan 8.370 nan 0.000 0.490 225 E N 0.047 120.178 120.200 -0.115 0.000 2.114 225 E HA -0.245 4.109 4.350 0.007 0.000 0.199 225 E C 1.999 178.581 176.600 -0.031 0.000 1.008 225 E CA 1.601 57.963 56.400 -0.064 0.000 0.810 225 E CB -1.658 28.010 29.700 -0.054 0.000 0.739 225 E HN 0.801 nan 8.360 nan 0.000 0.456 226 W N 1.286 122.472 121.300 -0.191 0.000 2.318 226 W HA -0.318 4.346 4.660 0.006 0.000 0.313 226 W C 2.624 179.053 176.519 -0.150 0.000 1.221 226 W CA 3.306 60.526 57.345 -0.210 0.000 1.266 226 W CB -0.570 28.692 29.460 -0.331 0.000 1.150 226 W HN 0.466 nan 8.180 nan 0.000 0.496 227 R N 0.673 121.179 120.500 0.010 0.000 2.152 227 R HA -0.153 4.191 4.340 0.007 0.000 0.232 227 R C 2.070 178.295 176.300 -0.125 0.000 1.117 227 R CA 2.824 58.897 56.100 -0.044 0.000 0.981 227 R CB -1.802 28.532 30.300 0.056 0.000 0.870 227 R HN 0.588 nan 8.270 nan 0.000 0.451 228 E N -0.814 119.310 120.200 -0.126 0.000 2.051 228 E HA -0.058 4.296 4.350 0.007 0.000 0.189 228 E C 2.399 178.902 176.600 -0.162 0.000 0.979 228 E CA 1.545 57.876 56.400 -0.115 0.000 0.803 228 E CB -1.114 28.534 29.700 -0.087 0.000 0.761 228 E HN 0.823 nan 8.360 nan 0.000 0.451 229 Q N -1.086 118.578 119.800 -0.226 0.000 2.291 229 Q HA 0.260 4.605 4.340 0.007 0.000 0.205 229 Q C 2.548 178.324 176.000 -0.372 0.000 0.970 229 Q CA 2.961 58.602 55.803 -0.270 0.000 0.876 229 Q CB -1.054 27.518 28.738 -0.276 0.000 0.935 229 Q HN 0.980 nan 8.270 nan 0.000 0.455 230 M N -0.410 118.891 119.600 -0.499 0.000 2.193 230 M HA 0.163 4.647 4.480 0.007 0.000 0.265 230 M C 2.473 178.664 176.300 -0.183 0.000 1.071 230 M CA 2.347 57.379 55.300 -0.447 0.000 1.140 230 M CB -1.747 30.495 32.600 -0.596 0.000 1.369 230 M HN 0.834 nan 8.290 nan 0.000 0.423 231 Q N 0.198 119.919 119.800 -0.131 0.000 2.050 231 Q HA 0.153 4.497 4.340 0.007 0.000 0.202 231 Q C 2.507 178.469 176.000 -0.063 0.000 0.980 231 Q CA 3.667 59.440 55.803 -0.050 0.000 0.840 231 Q CB -2.030 26.686 28.738 -0.037 0.000 0.898 231 Q HN 1.545 nan 8.270 nan 0.000 0.424 232 L N 0.416 121.583 121.223 -0.093 0.000 1.994 232 L HA 0.057 4.401 4.340 0.007 0.000 0.208 232 L C 2.990 179.810 176.870 -0.082 0.000 1.071 232 L CA 3.637 58.426 54.840 -0.084 0.000 0.745 232 L CB -2.274 39.729 42.059 -0.093 0.000 0.892 232 L HN 0.846 nan 8.230 nan 0.000 0.431 233 R N -1.297 119.139 120.500 -0.106 0.000 2.081 233 R HA -0.030 4.314 4.340 0.007 0.000 0.235 233 R C 2.683 178.951 176.300 -0.053 0.000 1.131 233 R CA 2.810 58.857 56.100 -0.089 0.000 0.960 233 R CB -2.239 27.986 30.300 -0.125 0.000 0.856 233 R HN 1.527 nan 8.270 nan 0.000 0.436 234 F N 0.863 120.793 119.950 -0.034 0.000 2.171 234 F HA 0.064 4.595 4.527 0.007 0.000 0.300 234 F C 3.131 178.908 175.800 -0.039 0.000 1.090 234 F CA 2.602 60.608 58.000 0.011 0.000 1.293 234 F CB -1.381 37.681 39.000 0.103 0.000 1.013 234 F HN 0.665 nan 8.300 nan 0.000 0.486 235 R N 0.508 120.977 120.500 -0.051 0.000 2.235 235 R HA 0.136 4.480 4.340 0.007 0.000 0.213 235 R C 2.257 178.520 176.300 -0.063 0.000 1.059 235 R CA 1.714 57.773 56.100 -0.067 0.000 0.997 235 R CB -1.925 28.340 30.300 -0.059 0.000 0.884 235 R HN 0.861 nan 8.270 nan 0.000 0.462 236 R N 0.136 120.604 120.500 -0.053 0.000 2.200 236 R HA 0.462 4.806 4.340 0.007 0.000 0.208 236 R C 2.671 178.945 176.300 -0.043 0.000 1.033 236 R CA 1.308 57.380 56.100 -0.047 0.000 1.000 236 R CB -1.410 28.864 30.300 -0.043 0.000 0.906 236 R HN 0.701 nan 8.270 nan 0.000 0.462 237 V N -0.051 119.838 119.914 -0.042 0.000 2.427 237 V HA 0.040 4.164 4.120 0.007 0.000 0.248 237 V C 2.728 178.789 176.094 -0.054 0.000 1.051 237 V CA 2.921 65.200 62.300 -0.035 0.000 1.048 237 V CB -1.036 30.779 31.823 -0.014 0.000 0.666 237 V HN 0.623 nan 8.190 nan 0.000 0.456 238 S N 0.742 116.392 115.700 -0.084 0.000 2.345 238 S HA -0.070 4.404 4.470 0.007 0.000 0.219 238 S C 1.925 176.481 174.600 -0.074 0.000 1.031 238 S CA 1.845 59.984 58.200 -0.101 0.000 0.984 238 S CB -1.067 62.045 63.200 -0.146 0.000 0.874 238 S HN 0.938 nan 8.310 nan 0.000 0.451 239 D N 0.186 120.547 120.400 -0.066 0.000 2.411 239 D HA 0.488 5.132 4.640 0.007 0.000 0.226 239 D C 0.631 176.906 176.300 -0.041 0.000 0.988 239 D CA 1.575 55.544 54.000 -0.052 0.000 0.938 239 D CB -0.597 40.174 40.800 -0.048 0.000 0.883 239 D HN 1.216 nan 8.370 nan 0.000 0.525 252 L N 3.299 124.526 121.223 0.007 0.000 2.462 252 L HA 0.271 4.615 4.340 0.007 0.000 0.283 252 L C 1.854 178.704 176.870 -0.035 0.000 1.166 252 L CA 0.033 54.859 54.840 -0.022 0.000 0.964 252 L CB -0.682 41.368 42.059 -0.014 0.000 1.294 252 L HN 0.845 nan 8.230 nan 0.000 0.449 253 I N -1.323 119.149 120.570 -0.164 0.000 2.676 253 I HA -0.174 4.000 4.170 0.007 0.000 0.259 253 I C 1.229 177.233 176.117 -0.188 0.000 1.194 253 I CA 1.155 62.311 61.300 -0.240 0.000 1.473 253 I CB -0.292 37.468 38.000 -0.400 0.000 1.096 253 I HN 0.417 nan 8.210 nan 0.000 0.443 254 Y N 0.718 121.042 120.300 0.040 0.000 2.461 254 Y HA 0.197 4.751 4.550 0.006 0.000 0.277 254 Y C 1.104 177.003 175.900 -0.002 0.000 1.182 254 Y CA -0.590 57.516 58.100 0.009 0.000 1.276 254 Y CB -0.374 38.075 38.460 -0.017 0.000 1.087 254 Y HN 0.198 nan 8.280 nan 0.000 0.519 255 H N 2.340 121.445 119.070 0.058 0.000 3.157 255 H HA -0.061 4.499 4.556 0.007 0.000 0.299 255 H C -0.875 174.472 175.328 0.031 0.000 0.961 255 H CA 0.965 57.023 56.048 0.018 0.000 1.428 255 H CB 0.406 30.165 29.762 -0.005 0.000 1.459 255 H HN 0.240 nan 8.280 nan 0.000 0.566 256 D N 4.585 124.715 120.400 -0.450 0.000 2.788 256 D HA 0.063 4.707 4.640 0.007 0.000 0.247 256 D C 0.653 176.751 176.300 -0.337 0.000 1.236 256 D CA -0.483 53.363 54.000 -0.257 0.000 0.898 256 D CB 1.239 41.965 40.800 -0.125 0.000 1.401 256 D HN 0.604 nan 8.370 nan 0.000 0.549 257 E N 1.991 122.081 120.200 -0.184 0.000 2.209 257 E HA -0.182 4.172 4.350 0.007 0.000 0.196 257 E C 1.356 177.908 176.600 -0.080 0.000 0.993 257 E CA 1.168 57.508 56.400 -0.101 0.000 0.819 257 E CB -0.244 29.466 29.700 0.016 0.000 0.745 257 E HN 0.686 nan 8.360 nan 0.000 0.477 258 N N 1.531 120.192 118.700 -0.066 0.000 2.398 258 N HA -0.051 4.693 4.740 0.007 0.000 0.188 258 N C 1.113 176.595 175.510 -0.047 0.000 1.122 258 N CA 0.028 53.055 53.050 -0.037 0.000 0.866 258 N CB -0.319 38.158 38.487 -0.017 0.000 0.970 258 N HN 0.008 nan 8.380 nan 0.000 0.462 259 R N 1.020 121.465 120.500 -0.092 0.000 2.570 259 R HA 0.376 4.720 4.340 0.007 0.000 0.277 259 R C 0.290 176.563 176.300 -0.045 0.000 1.039 259 R CA 0.147 56.195 56.100 -0.088 0.000 1.065 259 R CB 0.299 30.517 30.300 -0.136 0.000 0.964 259 R HN 0.358 nan 8.270 nan 0.000 0.428 260 A N 4.194 127.009 122.820 -0.009 0.000 2.511 260 A HA 0.145 4.469 4.320 0.007 0.000 0.242 260 A C -0.000 177.610 177.584 0.044 0.000 1.069 260 A CA -0.426 51.649 52.037 0.064 0.000 0.763 260 A CB 0.492 19.589 19.000 0.162 0.000 1.001 260 A HN 0.589 nan 8.150 nan 0.000 0.498 261 V N 4.385 124.335 119.914 0.060 0.000 2.529 261 V HA -0.024 4.100 4.120 0.007 0.000 0.292 261 V C 1.633 177.773 176.094 0.076 0.000 1.028 261 V CA 0.189 62.514 62.300 0.041 0.000 1.074 261 V CB 0.849 32.691 31.823 0.031 0.000 0.958 261 V HN 0.754 nan 8.190 nan 0.000 0.481 262 V N 4.735 124.667 119.914 0.030 0.000 2.270 262 V HA -0.219 3.905 4.120 0.007 0.000 0.245 262 V C 2.426 178.493 176.094 -0.044 0.000 1.043 262 V CA 2.414 64.701 62.300 -0.022 0.000 1.014 262 V CB -0.914 30.887 31.823 -0.037 0.000 0.645 262 V HN 1.050 nan 8.190 nan 0.000 0.447 263 A N 0.081 122.886 122.820 -0.025 0.000 1.883 263 A HA -0.268 4.056 4.320 0.007 0.000 0.217 263 A C 1.945 179.551 177.584 0.037 0.000 1.186 263 A CA 2.186 54.214 52.037 -0.015 0.000 0.624 263 A CB -0.727 18.274 19.000 0.001 0.000 0.822 263 A HN 0.559 nan 8.150 nan 0.000 0.444 264 D N -1.535 118.902 120.400 0.062 0.000 2.104 264 D HA -0.184 4.460 4.640 0.007 0.000 0.194 264 D C 1.562 177.937 176.300 0.125 0.000 0.994 264 D CA 1.285 55.332 54.000 0.077 0.000 0.830 264 D CB -0.487 40.357 40.800 0.074 0.000 0.959 264 D HN 0.747 nan 8.370 nan 0.000 0.452 265 W N 1.179 122.477 121.300 -0.003 0.000 2.355 265 W HA -0.097 4.567 4.660 0.008 0.000 0.309 265 W C 2.070 178.652 176.519 0.105 0.000 1.206 265 W CA 1.118 58.501 57.345 0.064 0.000 1.284 265 W CB -0.308 29.132 29.460 -0.033 0.000 1.145 265 W HN -0.083 nan 8.180 nan 0.000 0.502 266 L N 0.727 122.127 121.223 0.294 0.000 2.046 266 L HA -0.274 4.070 4.340 0.007 0.000 0.208 266 L C 2.107 179.116 176.870 0.230 0.000 1.077 266 L CA 1.318 56.274 54.840 0.194 0.000 0.747 266 L CB -1.063 40.878 42.059 -0.197 0.000 0.896 266 L HN 0.014 nan 8.230 nan 0.000 0.432 267 N N 0.670 119.444 118.700 0.124 0.000 2.519 267 N HA -0.157 4.587 4.740 0.007 0.000 0.186 267 N C 1.488 177.000 175.510 0.004 0.000 1.062 267 N CA 0.904 54.007 53.050 0.088 0.000 0.910 267 N CB -0.089 38.434 38.487 0.059 0.000 0.958 267 N HN 0.532 nan 8.380 nan 0.000 0.445 268 R N -1.313 119.136 120.500 -0.084 0.000 2.508 268 R HA 0.189 4.533 4.340 0.007 0.000 0.300 268 R C -0.198 175.768 176.300 -0.557 0.000 0.970 268 R CA 0.001 55.936 56.100 -0.274 0.000 1.102 268 R CB -0.134 29.986 30.300 -0.300 0.000 1.246 268 R HN 0.112 nan 8.270 nan 0.000 0.539 269 H N -0.159 118.762 119.070 -0.248 0.000 2.492 269 H HA 0.332 4.892 4.556 0.007 0.000 0.264 269 H C 0.429 175.736 175.328 -0.035 0.000 1.150 269 H CA 0.434 56.330 56.048 -0.254 0.000 0.962 269 H CB 1.609 30.971 29.762 -0.668 0.000 1.766 269 H HN 0.496 nan 8.280 nan 0.000 0.589 270 G N -0.536 108.265 108.800 0.001 0.000 2.144 270 G HA2 -0.222 3.742 3.960 0.007 0.000 0.218 270 G HA3 -0.222 3.742 3.960 0.007 0.000 0.218 270 G C -0.512 174.247 174.900 -0.235 0.000 0.988 270 G CA -0.349 44.672 45.100 -0.132 0.000 0.659 270 G HN 0.251 nan 8.290 nan 0.000 0.522 271 W N -0.980 120.341 121.300 0.035 0.000 2.820 271 W HA 0.838 5.502 4.660 0.007 0.000 0.350 271 W C 0.272 176.827 176.519 0.061 0.000 1.116 271 W CA -1.450 55.933 57.345 0.064 0.000 1.146 271 W CB 1.044 30.539 29.460 0.058 0.000 1.433 271 W HN 0.110 nan 8.180 nan 0.000 0.561 272 R N 1.599 122.324 120.500 0.375 0.000 2.239 272 R HA 0.731 5.075 4.340 0.007 0.000 0.332 272 R C -0.995 175.479 176.300 0.288 0.000 0.988 272 R CA -0.271 55.994 56.100 0.276 0.000 0.859 272 R CB 0.430 30.875 30.300 0.241 0.000 1.148 272 R HN 0.513 nan 8.270 nan 0.000 0.482 273 A N 2.658 125.592 122.820 0.191 0.000 2.365 273 A HA 0.731 5.055 4.320 0.007 0.000 0.318 273 A C -0.748 176.895 177.584 0.100 0.000 1.091 273 A CA -0.537 51.570 52.037 0.116 0.000 0.763 273 A CB 1.418 20.435 19.000 0.029 0.000 1.248 273 A HN 0.752 nan 8.150 nan 0.000 0.442 274 T N -1.354 113.258 114.554 0.097 0.000 2.896 274 T HA 0.838 5.192 4.350 0.007 0.000 0.297 274 T C -0.448 174.294 174.700 0.070 0.000 1.108 274 T CA -0.119 62.034 62.100 0.087 0.000 1.004 274 T CB 1.729 70.665 68.868 0.113 0.000 1.159 274 T HN 1.911 nan 8.240 nan 0.000 0.499 275 A N 1.208 124.053 122.820 0.042 0.000 2.350 275 A HA 0.807 5.131 4.320 0.007 0.000 0.324 275 A C -0.647 176.931 177.584 -0.011 0.000 1.118 275 A CA -0.822 51.221 52.037 0.011 0.000 0.783 275 A CB 1.882 20.868 19.000 -0.022 0.000 1.236 275 A HN 0.888 nan 8.150 nan 0.000 0.457 276 Q N 1.257 121.022 119.800 -0.058 0.000 2.327 276 Q HA 0.518 4.862 4.340 0.007 0.000 0.270 276 Q C -0.220 175.595 176.000 -0.309 0.000 1.022 276 Q CA -0.220 55.507 55.803 -0.126 0.000 0.773 276 Q CB 1.456 30.161 28.738 -0.055 0.000 1.251 276 Q HN 0.973 nan 8.270 nan 0.000 0.457 277 S N 2.832 118.354 115.700 -0.297 0.000 2.572 277 S HA 0.411 4.885 4.470 0.007 0.000 0.279 277 S C 1.098 175.337 174.600 -0.602 0.000 1.341 277 S CA -0.024 57.942 58.200 -0.391 0.000 1.043 277 S CB 1.325 64.353 63.200 -0.286 0.000 0.887 277 S HN 0.849 nan 8.310 nan 0.000 0.516 278 A N 3.751 126.110 122.820 -0.768 0.000 1.883 278 A HA 0.042 4.366 4.320 0.007 0.000 0.217 278 A C -0.349 176.956 177.584 -0.466 0.000 1.186 278 A CA 1.548 53.093 52.037 -0.821 0.000 0.624 278 A CB -2.123 16.613 19.000 -0.441 0.000 0.822 278 A HN 0.751 nan 8.150 nan 0.000 0.444 279 P HA -0.110 nan 4.420 nan 0.000 0.216 279 P C 0.507 177.384 177.300 -0.706 0.000 1.150 279 P CA 1.409 63.945 63.100 -0.940 0.000 0.837 279 P CB -0.081 30.786 31.700 -1.387 0.000 0.786 280 D N -0.747 119.352 120.400 -0.502 0.000 2.117 280 D HA -0.175 4.469 4.640 0.007 0.000 0.197 280 D C 1.967 178.133 176.300 -0.224 0.000 0.987 280 D CA 1.180 54.979 54.000 -0.335 0.000 0.829 280 D CB -0.489 40.160 40.800 -0.251 0.000 0.961 280 D HN 0.186 nan 8.370 nan 0.000 0.460 281 E N 0.102 120.169 120.200 -0.221 0.000 2.072 281 E HA -0.079 4.276 4.350 0.007 0.000 0.191 281 E C 2.121 178.701 176.600 -0.033 0.000 0.985 281 E CA 0.859 57.209 56.400 -0.083 0.000 0.801 281 E CB -0.132 29.542 29.700 -0.044 0.000 0.750 281 E HN 0.215 nan 8.360 nan 0.000 0.452 282 M N -0.237 119.332 119.600 -0.052 0.000 2.117 282 M HA -0.126 4.358 4.480 0.007 0.000 0.262 282 M C 2.386 178.732 176.300 0.076 0.000 1.065 282 M CA 1.558 56.898 55.300 0.066 0.000 1.114 282 M CB -0.231 32.507 32.600 0.229 0.000 1.361 282 M HN 0.035 nan 8.290 nan 0.000 0.408 283 R N -0.348 120.137 120.500 -0.027 0.000 2.096 283 R HA -0.142 4.202 4.340 0.007 0.000 0.235 283 R C 2.308 178.607 176.300 -0.002 0.000 1.127 283 R CA 1.326 57.416 56.100 -0.017 0.000 0.968 283 R CB -0.454 29.746 30.300 -0.167 0.000 0.861 283 R HN 0.372 nan 8.270 nan 0.000 0.440 284 R N 1.120 121.607 120.500 -0.020 0.000 2.105 284 R HA -0.108 4.236 4.340 0.007 0.000 0.239 284 R C 1.740 178.052 176.300 0.021 0.000 1.135 284 R CA 1.743 57.843 56.100 -0.000 0.000 0.967 284 R CB 0.045 30.350 30.300 0.008 0.000 0.861 284 R HN 0.253 nan 8.270 nan 0.000 0.442 285 V N -2.930 117.003 119.914 0.032 0.000 3.444 285 V HA 0.410 4.534 4.120 0.007 0.000 0.308 285 V C 0.686 176.805 176.094 0.043 0.000 1.371 285 V CA 0.255 62.576 62.300 0.035 0.000 1.141 285 V CB 0.064 31.908 31.823 0.035 0.000 1.037 285 V HN 0.388 nan 8.190 nan 0.000 0.433 286 G N 1.744 110.577 108.800 0.055 0.000 2.246 286 G HA2 -0.235 3.729 3.960 0.007 0.000 0.273 286 G HA3 -0.235 3.729 3.960 0.007 0.000 0.273 286 G C 0.533 175.481 174.900 0.080 0.000 1.055 286 G CA 0.500 45.641 45.100 0.067 0.000 0.851 286 G HN 0.481 nan 8.290 nan 0.000 0.500 287 R N -1.082 119.482 120.500 0.108 0.000 2.565 287 R HA 0.139 4.483 4.340 0.007 0.000 0.347 287 R C 0.408 176.807 176.300 0.166 0.000 1.010 287 R CA -0.540 55.622 56.100 0.103 0.000 1.126 287 R CB 0.247 30.587 30.300 0.068 0.000 1.331 287 R HN 0.614 nan 8.270 nan 0.000 0.552 288 W N 1.325 122.619 121.300 -0.010 0.000 2.335 288 W HA 0.447 5.111 4.660 0.007 0.000 0.306 288 W C -0.704 175.832 176.519 0.028 0.000 1.216 288 W CA -0.438 56.903 57.345 -0.007 0.000 1.237 288 W CB 1.237 30.672 29.460 -0.041 0.000 1.243 288 W HN 0.041 nan 8.180 nan 0.000 0.493 289 G N 2.274 110.733 108.800 -0.568 0.000 2.415 289 G HA2 0.301 4.265 3.960 0.007 0.000 0.317 289 G HA3 0.301 4.265 3.960 0.007 0.000 0.317 289 G C 0.179 174.598 174.900 -0.801 0.000 1.152 289 G CA 0.060 44.883 45.100 -0.461 0.000 0.956 289 G HN 0.715 nan 8.290 nan 0.000 0.458 290 D N 1.249 121.331 120.400 -0.530 0.000 2.336 290 D HA 0.203 4.848 4.640 0.007 0.000 0.229 290 D C 1.805 178.028 176.300 -0.129 0.000 1.061 290 D CA 0.725 54.551 54.000 -0.290 0.000 0.875 290 D CB 0.133 40.972 40.800 0.067 0.000 0.904 290 D HN 0.578 nan 8.370 nan 0.000 0.525 291 G N -0.605 108.108 108.800 -0.145 0.000 2.683 291 G HA2 0.390 4.355 3.960 0.007 0.000 0.213 291 G HA3 0.390 4.355 3.960 0.007 0.000 0.213 291 G C 1.077 175.943 174.900 -0.056 0.000 1.142 291 G CA 0.840 45.900 45.100 -0.068 0.000 0.793 291 G HN 0.892 nan 8.290 nan 0.000 0.534 292 V N 1.328 121.194 119.914 -0.080 0.000 2.637 292 V HA 0.472 4.597 4.120 0.007 0.000 0.296 292 V C -1.809 174.307 176.094 0.036 0.000 1.046 292 V CA -1.726 60.551 62.300 -0.037 0.000 1.066 292 V CB 0.369 32.182 31.823 -0.016 0.000 0.968 292 V HN -0.003 nan 8.190 nan 0.000 0.483 293 P HA 0.388 nan 4.420 nan 0.000 0.266 293 P C 0.540 177.963 177.300 0.204 0.000 1.193 293 P CA 1.596 64.714 63.100 0.030 0.000 0.770 293 P CB 0.556 32.209 31.700 -0.078 0.000 0.836 294 M N 0.281 120.005 119.600 0.207 0.000 2.818 294 M HA -0.247 4.238 4.480 0.007 0.000 0.194 294 M C 1.361 177.928 176.300 0.445 0.000 0.586 294 M CA 1.846 57.320 55.300 0.291 0.000 0.664 294 M CB -2.935 29.844 32.600 0.298 0.000 2.418 294 M HN 0.539 nan 8.290 nan 0.000 0.517 295 A N -0.406 122.651 122.820 0.395 0.000 1.978 295 A HA 0.240 4.564 4.320 0.007 0.000 0.220 295 A C 1.941 179.805 177.584 0.466 0.000 1.170 295 A CA 2.579 54.890 52.037 0.457 0.000 0.636 295 A CB -1.170 17.972 19.000 0.237 0.000 0.810 295 A HN 2.129 nan 8.150 nan 0.000 0.448 296 D N -0.847 119.733 120.400 0.299 0.000 2.349 296 D HA 0.188 4.832 4.640 0.007 0.000 0.224 296 D C 0.331 176.741 176.300 0.183 0.000 1.029 296 D CA 0.594 54.718 54.000 0.207 0.000 0.879 296 D CB -0.183 40.700 40.800 0.139 0.000 0.906 296 D HN 0.391 nan 8.370 nan 0.000 0.528 297 D N -0.874 119.679 120.400 0.255 0.000 2.479 297 D HA 0.370 5.014 4.640 0.007 0.000 0.247 297 D C 1.548 178.010 176.300 0.269 0.000 1.119 297 D CA 0.076 54.195 54.000 0.198 0.000 0.922 297 D CB 0.780 41.667 40.800 0.144 0.000 1.014 297 D HN 0.165 nan 8.370 nan 0.000 0.510 298 K N 2.164 122.674 120.400 0.184 0.000 2.280 298 K HA -0.125 4.199 4.320 0.007 0.000 0.202 298 K C 1.162 177.848 176.600 0.143 0.000 1.047 298 K CA 1.329 57.709 56.287 0.155 0.000 0.942 298 K CB -0.437 32.064 32.500 0.001 0.000 0.739 298 K HN 0.393 nan 8.250 nan 0.000 0.457 299 D N -0.197 120.265 120.400 0.104 0.000 2.363 299 D HA 0.083 4.727 4.640 0.007 0.000 0.220 299 D C 1.734 178.018 176.300 -0.027 0.000 0.994 299 D CA 1.003 55.042 54.000 0.065 0.000 0.890 299 D CB 0.168 41.079 40.800 0.185 0.000 0.906 299 D HN 0.504 nan 8.370 nan 0.000 0.530 300 A N -0.363 122.370 122.820 -0.146 0.000 2.238 300 A HA 0.161 4.485 4.320 0.007 0.000 0.208 300 A C 0.256 177.204 177.584 -1.060 0.000 1.177 300 A CA 0.128 51.830 52.037 -0.559 0.000 0.804 300 A CB -0.138 18.445 19.000 -0.695 0.000 0.823 300 A HN 0.022 nan 8.150 nan 0.000 0.482 301 F N -1.560 118.225 119.950 -0.275 0.000 2.593 301 F HA 0.660 5.191 4.527 0.007 0.000 0.320 301 F C 0.644 176.312 175.800 -0.220 0.000 1.060 301 F CA -0.994 56.810 58.000 -0.326 0.000 0.940 301 F CB 1.408 40.239 39.000 -0.280 0.000 1.268 301 F HN 0.039 nan 8.300 nan 0.000 0.475 302 A N 0.937 123.760 122.820 0.006 0.000 2.386 302 A HA 0.422 4.746 4.320 0.007 0.000 0.246 302 A C -0.231 177.260 177.584 -0.155 0.000 1.089 302 A CA -0.337 51.694 52.037 -0.010 0.000 0.790 302 A CB 0.147 19.243 19.000 0.159 0.000 1.042 302 A HN 0.805 nan 8.150 nan 0.000 0.497 303 E N -0.369 119.746 120.200 -0.140 0.000 2.212 303 E HA 0.471 4.825 4.350 0.007 0.000 0.270 303 E C -1.504 175.034 176.600 -0.104 0.000 0.956 303 E CA -0.255 55.992 56.400 -0.256 0.000 0.825 303 E CB 1.558 31.172 29.700 -0.144 0.000 1.167 303 E HN 0.555 nan 8.360 nan 0.000 0.400 304 F N 1.465 121.261 119.950 -0.256 0.000 2.334 304 F HA 0.300 4.831 4.527 0.007 0.000 0.367 304 F C -0.160 175.531 175.800 -0.181 0.000 1.115 304 F CA -1.049 56.727 58.000 -0.373 0.000 1.116 304 F CB 1.063 39.311 39.000 -1.252 0.000 1.230 304 F HN 0.042 nan 8.300 nan 0.000 0.484 305 V N 2.952 122.955 119.914 0.149 0.000 2.427 305 V HA 0.406 4.530 4.120 0.007 0.000 0.286 305 V C 0.020 176.166 176.094 0.087 0.000 1.034 305 V CA -0.323 62.025 62.300 0.080 0.000 0.893 305 V CB 1.974 33.797 31.823 -0.000 0.000 0.982 305 V HN 0.691 nan 8.190 nan 0.000 0.452 306 T N 3.874 118.482 114.554 0.090 0.000 2.841 306 T HA 0.819 5.173 4.350 0.007 0.000 0.283 306 T C -0.369 174.305 174.700 -0.043 0.000 1.000 306 T CA -0.390 61.728 62.100 0.030 0.000 0.977 306 T CB 1.770 70.733 68.868 0.158 0.000 0.979 306 T HN 0.975 nan 8.240 nan 0.000 0.446 307 A N 2.557 125.280 122.820 -0.162 0.000 2.515 307 A HA 0.742 5.066 4.320 0.007 0.000 0.298 307 A C -1.357 176.186 177.584 -0.067 0.000 1.059 307 A CA -0.855 51.133 52.037 -0.082 0.000 0.698 307 A CB 1.230 20.139 19.000 -0.152 0.000 1.289 307 A HN 0.884 nan 8.150 nan 0.000 0.404 308 H N 1.077 120.455 119.070 0.512 0.000 2.489 308 H HA 0.433 4.994 4.556 0.007 0.000 0.343 308 H C -0.347 175.235 175.328 0.424 0.000 1.086 308 H CA -0.629 55.702 56.048 0.472 0.000 1.198 308 H CB 1.800 31.727 29.762 0.275 0.000 1.490 308 H HN 0.686 nan 8.280 nan 0.000 0.504 309 R N 2.778 123.430 120.500 0.253 0.000 2.347 309 R HA 0.215 4.559 4.340 0.007 0.000 0.304 309 R C -0.404 175.818 176.300 -0.130 0.000 1.072 309 R CA -0.168 55.724 56.100 -0.347 0.000 0.980 309 R CB -0.205 29.778 30.300 -0.528 0.000 0.986 309 R HN 0.513 nan 8.270 nan 0.000 0.448 310 L N 0.000 121.118 121.223 -0.176 0.000 2.949 310 L HA 0.000 4.344 4.340 0.007 0.000 0.249 310 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 310 L CB 0.000 42.027 42.059 -0.054 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502