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 2boy_1_C DATA FIRST_RESID 2 DATA SEQUENCE STDRTGNIVG KMIAAINAVI KDEKVSYSEY KASTGWLISV GEKNEWPLFL DATA SEQUENCE DVFFEHAIES VAAESNRGSQ SSIQGPYFIP GAPELSIPYT MPMRDDESGD DATA SEQUENCE TLIFRGEVVD QEGAPLADVL LDMWQADAAG EYSFINPTLP DYLFRGKIRT DATA SEQUENCE DENGRFTLRT IVPAPYEIPK NGPTGALLAA AGWHAWRPAH LHWIIAKEGY DATA SEQUENCE ESLTTQLYFE NGQWTGSDVA NAVKPELLLS LDKIEAXXGP HFETSYKFTL DATA SEQUENCE GKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.010 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 3 T N -0.203 114.345 114.554 -0.009 0.000 2.821 3 T HA -0.042 4.308 4.350 -0.001 0.000 0.267 3 T C 1.378 176.072 174.700 -0.009 0.000 1.046 3 T CA 1.963 64.057 62.100 -0.010 0.000 1.139 3 T CB -0.769 68.094 68.868 -0.009 0.000 0.871 3 T HN 0.373 nan 8.240 nan 0.000 0.454 4 D N 1.231 121.626 120.400 -0.008 0.000 2.092 4 D HA -0.152 4.487 4.640 -0.001 0.000 0.193 4 D C 2.414 178.709 176.300 -0.008 0.000 0.994 4 D CA 1.314 55.309 54.000 -0.007 0.000 0.828 4 D CB -0.198 40.598 40.800 -0.006 0.000 0.963 4 D HN 0.419 nan 8.370 nan 0.000 0.450 5 R N -0.574 119.921 120.500 -0.009 0.000 2.070 5 R HA -0.156 4.183 4.340 -0.001 0.000 0.233 5 R C 2.371 178.663 176.300 -0.013 0.000 1.137 5 R CA 2.120 58.215 56.100 -0.009 0.000 0.945 5 R CB -0.813 29.481 30.300 -0.009 0.000 0.845 5 R HN 0.316 nan 8.270 nan 0.000 0.430 6 T N -1.729 112.816 114.554 -0.015 0.000 2.821 6 T HA -0.023 4.326 4.350 -0.001 0.000 0.267 6 T C 1.935 176.624 174.700 -0.018 0.000 1.046 6 T CA 1.376 63.465 62.100 -0.019 0.000 1.139 6 T CB -0.510 68.345 68.868 -0.022 0.000 0.871 6 T HN 0.454 nan 8.240 nan 0.000 0.454 7 G N 1.353 110.145 108.800 -0.014 0.000 2.440 7 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 7 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 7 G C 1.747 176.641 174.900 -0.011 0.000 1.154 7 G CA 0.890 45.983 45.100 -0.012 0.000 0.767 7 G HN 0.503 nan 8.290 nan 0.000 0.552 8 N N 0.591 119.285 118.700 -0.010 0.000 2.084 8 N HA -0.051 4.688 4.740 -0.001 0.000 0.190 8 N C 2.219 177.723 175.510 -0.010 0.000 1.030 8 N CA 0.933 53.978 53.050 -0.008 0.000 0.849 8 N CB -0.291 38.192 38.487 -0.007 0.000 1.012 8 N HN 0.382 nan 8.380 nan 0.000 0.423 9 I N -0.075 120.487 120.570 -0.014 0.000 2.193 9 I HA -0.179 3.990 4.170 -0.001 0.000 0.240 9 I C 1.982 178.087 176.117 -0.021 0.000 1.084 9 I CA 0.682 61.971 61.300 -0.017 0.000 1.365 9 I CB -0.179 37.807 38.000 -0.023 0.000 1.064 9 I HN -0.083 nan 8.210 nan 0.000 0.410 10 V N 0.924 120.825 119.914 -0.023 0.000 2.358 10 V HA -0.166 3.954 4.120 -0.001 0.000 0.246 10 V C 2.596 178.681 176.094 -0.015 0.000 1.047 10 V CA 2.005 64.290 62.300 -0.025 0.000 1.035 10 V CB -1.540 30.266 31.823 -0.028 0.000 0.658 10 V HN 0.570 nan 8.190 nan 0.000 0.452 11 G N -0.080 108.713 108.800 -0.011 0.000 2.440 11 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.218 11 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.218 11 G C 1.687 176.585 174.900 -0.004 0.000 1.154 11 G CA 1.068 46.164 45.100 -0.006 0.000 0.767 11 G HN 0.470 nan 8.290 nan 0.000 0.552 12 K N -0.508 119.890 120.400 -0.004 0.000 2.057 12 K HA 0.076 4.395 4.320 -0.001 0.000 0.207 12 K C 2.715 179.317 176.600 0.003 0.000 1.049 12 K CA 1.135 57.423 56.287 0.000 0.000 0.931 12 K CB -0.208 32.293 32.500 0.000 0.000 0.714 12 K HN 0.294 nan 8.250 nan 0.000 0.440 13 M N 0.354 119.953 119.600 -0.002 0.000 2.086 13 M HA -0.185 4.294 4.480 -0.001 0.000 0.261 13 M C 2.187 178.494 176.300 0.011 0.000 1.067 13 M CA 1.665 56.965 55.300 0.001 0.000 1.116 13 M CB -0.383 32.206 32.600 -0.019 0.000 1.348 13 M HN 0.124 nan 8.290 nan 0.000 0.407 14 I N 0.137 120.711 120.570 0.007 0.000 2.179 14 I HA -0.273 3.897 4.170 -0.001 0.000 0.242 14 I C 2.703 178.827 176.117 0.013 0.000 1.088 14 I CA 1.314 62.622 61.300 0.013 0.000 1.357 14 I CB -0.571 37.434 38.000 0.009 0.000 1.051 14 I HN 0.270 nan 8.210 nan 0.000 0.409 15 A N 0.641 123.466 122.820 0.007 0.000 1.933 15 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 15 A C 2.522 180.111 177.584 0.009 0.000 1.175 15 A CA 1.861 53.901 52.037 0.005 0.000 0.628 15 A CB -0.783 18.219 19.000 0.003 0.000 0.814 15 A HN 0.448 nan 8.150 nan 0.000 0.444 16 A N -0.297 122.532 122.820 0.016 0.000 1.930 16 A HA -0.033 4.286 4.320 -0.001 0.000 0.217 16 A C 2.108 179.708 177.584 0.028 0.000 1.175 16 A CA 1.474 53.525 52.037 0.023 0.000 0.627 16 A CB -0.514 18.504 19.000 0.030 0.000 0.815 16 A HN 0.482 nan 8.150 nan 0.000 0.443 17 I N -0.014 120.576 120.570 0.032 0.000 2.286 17 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 17 I C 2.033 178.163 176.117 0.021 0.000 1.104 17 I CA 0.935 62.259 61.300 0.040 0.000 1.397 17 I CB -0.324 37.710 38.000 0.056 0.000 1.072 17 I HN 0.267 nan 8.210 nan 0.000 0.417 18 N N 1.086 119.792 118.700 0.010 0.000 2.166 18 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 18 N C 1.873 177.375 175.510 -0.013 0.000 1.019 18 N CA 1.522 54.566 53.050 -0.010 0.000 0.856 18 N CB -0.340 38.137 38.487 -0.016 0.000 0.993 18 N HN 0.358 nan 8.380 nan 0.000 0.426 19 A N 0.632 123.450 122.820 -0.002 0.000 1.902 19 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 19 A C 2.496 180.079 177.584 -0.001 0.000 1.181 19 A CA 1.277 53.313 52.037 -0.002 0.000 0.623 19 A CB -0.694 18.309 19.000 0.005 0.000 0.818 19 A HN 0.105 nan 8.150 nan 0.000 0.443 20 V N 0.151 120.070 119.914 0.007 0.000 2.307 20 V HA -0.269 3.850 4.120 -0.001 0.000 0.245 20 V C 2.409 178.500 176.094 -0.004 0.000 1.045 20 V CA 1.979 64.284 62.300 0.009 0.000 1.024 20 V CB -0.747 31.089 31.823 0.023 0.000 0.651 20 V HN 0.572 nan 8.190 nan 0.000 0.449 21 I N 0.272 120.835 120.570 -0.012 0.000 2.151 21 I HA -0.334 3.836 4.170 -0.001 0.000 0.243 21 I C 2.809 178.900 176.117 -0.043 0.000 1.080 21 I CA 2.258 63.537 61.300 -0.034 0.000 1.339 21 I CB -0.480 37.486 38.000 -0.056 0.000 1.039 21 I HN 0.270 nan 8.210 nan 0.000 0.409 22 K N 0.332 120.709 120.400 -0.038 0.000 2.026 22 K HA -0.250 4.070 4.320 -0.001 0.000 0.208 22 K C 1.764 178.350 176.600 -0.024 0.000 1.048 22 K CA 2.193 58.458 56.287 -0.036 0.000 0.929 22 K CB -0.622 31.860 32.500 -0.030 0.000 0.713 22 K HN 0.480 nan 8.250 nan 0.000 0.439 23 D N 0.123 120.514 120.400 -0.015 0.000 2.117 23 D HA -0.097 4.543 4.640 -0.001 0.000 0.198 23 D C 1.748 178.043 176.300 -0.008 0.000 0.982 23 D CA 1.305 55.300 54.000 -0.008 0.000 0.828 23 D CB -0.004 40.795 40.800 -0.001 0.000 0.967 23 D HN 0.370 nan 8.370 nan 0.000 0.464 24 E N 0.263 120.457 120.200 -0.010 0.000 2.489 24 E HA 0.024 4.373 4.350 -0.001 0.000 0.193 24 E C 0.074 176.663 176.600 -0.018 0.000 1.057 24 E CA 0.081 56.475 56.400 -0.011 0.000 0.866 24 E CB 0.125 29.820 29.700 -0.009 0.000 0.916 24 E HN 0.365 nan 8.360 nan 0.000 0.500 25 K N 0.406 120.791 120.400 -0.025 0.000 3.148 25 K HA -0.156 4.164 4.320 -0.001 0.000 0.267 25 K C 0.283 176.860 176.600 -0.037 0.000 0.996 25 K CA 0.508 56.776 56.287 -0.032 0.000 0.737 25 K CB -2.241 30.246 32.500 -0.021 0.000 1.308 25 K HN 0.121 nan 8.250 nan 0.000 0.470 26 V N 0.405 120.292 119.914 -0.046 0.000 2.740 26 V HA 0.237 4.357 4.120 -0.001 0.000 0.303 26 V C 0.781 176.838 176.094 -0.063 0.000 1.054 26 V CA 0.583 62.858 62.300 -0.042 0.000 1.106 26 V CB 1.561 33.367 31.823 -0.028 0.000 0.957 26 V HN 0.458 nan 8.190 nan 0.000 0.486 27 S N 4.355 120.040 115.700 -0.024 0.000 2.730 27 S HA 0.431 4.901 4.470 -0.001 0.000 0.284 27 S C 0.550 175.164 174.600 0.025 0.000 1.153 27 S CA -0.324 57.874 58.200 -0.003 0.000 0.995 27 S CB 0.886 64.112 63.200 0.043 0.000 1.058 27 S HN 0.753 nan 8.310 nan 0.000 0.552 28 Y N 0.927 121.257 120.300 0.049 0.000 2.224 28 Y HA -0.075 4.475 4.550 -0.001 0.000 0.289 28 Y C 3.151 179.127 175.900 0.127 0.000 1.146 28 Y CA 1.776 59.937 58.100 0.102 0.000 1.182 28 Y CB -0.724 37.777 38.460 0.067 0.000 0.983 28 Y HN 0.824 nan 8.280 nan 0.000 0.524 29 S N -0.195 115.645 115.700 0.233 0.000 2.370 29 S HA -0.232 4.237 4.470 -0.001 0.000 0.226 29 S C 1.914 176.581 174.600 0.111 0.000 1.033 29 S CA 1.808 60.093 58.200 0.143 0.000 1.011 29 S CB -0.243 63.010 63.200 0.088 0.000 0.852 29 S HN 0.579 nan 8.310 nan 0.000 0.457 30 E N -0.732 119.524 120.200 0.094 0.000 2.077 30 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 30 E C 1.835 178.495 176.600 0.101 0.000 0.989 30 E CA 1.480 57.916 56.400 0.060 0.000 0.800 30 E CB -0.346 29.371 29.700 0.028 0.000 0.746 30 E HN 0.788 nan 8.360 nan 0.000 0.452 31 Y N 1.755 122.060 120.300 0.010 0.000 2.128 31 Y HA -0.272 4.277 4.550 -0.001 0.000 0.284 31 Y C 1.915 177.857 175.900 0.070 0.000 1.154 31 Y CA 1.676 59.789 58.100 0.023 0.000 1.149 31 Y CB 0.180 38.630 38.460 -0.017 0.000 0.976 31 Y HN -0.140 nan 8.280 nan 0.000 0.505 32 K N -0.031 120.423 120.400 0.090 0.000 2.057 32 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 32 K C 2.348 178.935 176.600 -0.022 0.000 1.050 32 K CA 1.075 57.357 56.287 -0.009 0.000 0.935 32 K CB -0.368 32.181 32.500 0.082 0.000 0.715 32 K HN 0.392 nan 8.250 nan 0.000 0.439 33 A N 1.062 123.892 122.820 0.016 0.000 1.933 33 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 33 A C 2.182 179.782 177.584 0.027 0.000 1.175 33 A CA 1.860 53.907 52.037 0.017 0.000 0.628 33 A CB -0.522 18.483 19.000 0.008 0.000 0.814 33 A HN 0.174 nan 8.150 nan 0.000 0.444 34 S N -0.477 115.220 115.700 -0.005 0.000 2.368 34 S HA -0.118 4.351 4.470 -0.001 0.000 0.224 34 S C 2.047 176.681 174.600 0.056 0.000 1.029 34 S CA 1.713 59.926 58.200 0.021 0.000 0.988 34 S CB -0.513 62.684 63.200 -0.005 0.000 0.838 34 S HN 0.710 nan 8.310 nan 0.000 0.462 35 T N 1.557 116.056 114.554 -0.092 0.000 2.684 35 T HA -0.076 4.274 4.350 -0.001 0.000 0.267 35 T C 2.048 176.739 174.700 -0.014 0.000 1.036 35 T CA 1.415 63.452 62.100 -0.106 0.000 1.148 35 T CB -0.822 67.898 68.868 -0.246 0.000 0.863 35 T HN 0.549 nan 8.240 nan 0.000 0.436 36 G N -0.433 108.370 108.800 0.004 0.000 2.408 36 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.217 36 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.217 36 G C 1.354 176.273 174.900 0.030 0.000 1.150 36 G CA 0.525 45.632 45.100 0.012 0.000 0.776 36 G HN 0.601 nan 8.290 nan 0.000 0.542 37 W N 1.133 122.372 121.300 -0.102 0.000 2.379 37 W HA 0.034 4.694 4.660 -0.001 0.000 0.307 37 W C 2.259 178.679 176.519 -0.165 0.000 1.200 37 W CA 1.098 58.364 57.345 -0.133 0.000 1.297 37 W CB -0.253 29.122 29.460 -0.143 0.000 1.140 37 W HN 0.116 nan 8.180 nan 0.000 0.507 38 L N 0.344 121.599 121.223 0.055 0.000 2.042 38 L HA -0.255 4.085 4.340 -0.001 0.000 0.210 38 L C 2.409 179.188 176.870 -0.152 0.000 1.076 38 L CA 1.532 56.316 54.840 -0.094 0.000 0.749 38 L CB -0.809 41.364 42.059 0.189 0.000 0.893 38 L HN 0.036 nan 8.230 nan 0.000 0.432 39 I N -0.559 119.958 120.570 -0.089 0.000 2.286 39 I HA -0.288 3.881 4.170 -0.001 0.000 0.248 39 I C 2.752 178.763 176.117 -0.177 0.000 1.115 39 I CA 1.503 62.759 61.300 -0.073 0.000 1.392 39 I CB -0.320 37.654 38.000 -0.043 0.000 1.065 39 I HN 0.357 nan 8.210 nan 0.000 0.418 40 S N 0.375 115.898 115.700 -0.296 0.000 2.383 40 S HA -0.114 4.355 4.470 -0.001 0.000 0.227 40 S C 2.031 176.333 174.600 -0.496 0.000 1.026 40 S CA 1.024 59.016 58.200 -0.347 0.000 0.981 40 S CB -0.922 62.073 63.200 -0.341 0.000 0.818 40 S HN 0.232 nan 8.310 nan 0.000 0.472 41 V N 2.517 121.932 119.914 -0.832 0.000 2.282 41 V HA -0.148 3.972 4.120 -0.001 0.000 0.249 41 V C 2.941 178.639 176.094 -0.659 0.000 1.057 41 V CA 2.101 63.794 62.300 -1.012 0.000 1.032 41 V CB -1.744 29.029 31.823 -1.749 0.000 0.645 41 V HN 0.676 nan 8.190 nan 0.000 0.447 42 G N -1.073 107.525 108.800 -0.337 0.000 2.403 42 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.216 42 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.216 42 G C 1.468 176.359 174.900 -0.015 0.000 1.154 42 G CA 0.687 45.817 45.100 0.049 0.000 0.784 42 G HN 0.580 nan 8.290 nan 0.000 0.538 43 E N 0.156 120.306 120.200 -0.084 0.000 2.106 43 E HA -0.034 4.316 4.350 -0.001 0.000 0.192 43 E C 1.683 178.239 176.600 -0.073 0.000 0.984 43 E CA 0.592 56.953 56.400 -0.064 0.000 0.806 43 E CB 0.094 29.748 29.700 -0.077 0.000 0.750 43 E HN 0.126 nan 8.360 nan 0.000 0.458 44 K N 0.828 121.153 120.400 -0.125 0.000 2.437 44 K HA 0.078 4.398 4.320 -0.001 0.000 0.198 44 K C -0.148 176.404 176.600 -0.081 0.000 1.024 44 K CA -0.047 56.176 56.287 -0.106 0.000 1.148 44 K CB 0.122 32.538 32.500 -0.140 0.000 0.860 44 K HN 0.079 nan 8.250 nan 0.000 0.515 45 N N 1.717 120.382 118.700 -0.058 0.000 2.727 45 N HA -0.184 4.555 4.740 -0.001 0.000 0.249 45 N C -0.136 175.370 175.510 -0.006 0.000 1.048 45 N CA 0.679 53.730 53.050 0.002 0.000 0.714 45 N CB -1.090 37.410 38.487 0.022 0.000 0.959 45 N HN 0.475 nan 8.380 nan 0.000 0.544 46 E N -1.797 118.330 120.200 -0.122 0.000 2.501 46 E HA 0.044 4.394 4.350 -0.001 0.000 0.200 46 E C 0.989 177.543 176.600 -0.078 0.000 1.016 46 E CA -0.367 55.968 56.400 -0.108 0.000 0.921 46 E CB 0.087 29.673 29.700 -0.189 0.000 1.034 46 E HN 0.453 nan 8.360 nan 0.000 0.468 47 W N 1.562 122.908 121.300 0.077 0.000 2.315 47 W HA -0.149 4.510 4.660 -0.001 0.000 0.323 47 W C -0.719 175.918 176.519 0.195 0.000 1.233 47 W CA 1.162 58.599 57.345 0.154 0.000 1.267 47 W CB -1.411 28.105 29.460 0.093 0.000 1.160 47 W HN 0.196 nan 8.180 nan 0.000 0.474 48 P HA -0.231 nan 4.420 nan 0.000 0.216 48 P C 1.702 179.099 177.300 0.163 0.000 1.153 48 P CA 1.508 64.739 63.100 0.219 0.000 0.858 48 P CB -0.353 31.431 31.700 0.140 0.000 0.789 49 L N -1.196 120.108 121.223 0.136 0.000 1.994 49 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 49 L C 2.305 179.268 176.870 0.156 0.000 1.071 49 L CA 1.789 56.681 54.840 0.086 0.000 0.745 49 L CB -1.489 40.631 42.059 0.102 0.000 0.892 49 L HN -0.111 nan 8.230 nan 0.000 0.431 50 F N -0.594 119.426 119.950 0.118 0.000 2.102 50 F HA -0.219 4.307 4.527 -0.001 0.000 0.298 50 F C 2.003 178.035 175.800 0.387 0.000 1.105 50 F CA 1.837 59.986 58.000 0.247 0.000 1.239 50 F CB -0.154 38.951 39.000 0.175 0.000 0.991 50 F HN 0.069 nan 8.300 nan 0.000 0.474 51 L N 0.024 121.433 121.223 0.310 0.000 2.056 51 L HA -0.186 4.154 4.340 -0.001 0.000 0.207 51 L C 2.073 179.047 176.870 0.173 0.000 1.078 51 L CA 1.286 56.337 54.840 0.351 0.000 0.749 51 L CB -0.809 41.526 42.059 0.460 0.000 0.901 51 L HN 0.080 nan 8.230 nan 0.000 0.433 52 D N -0.350 120.106 120.400 0.094 0.000 2.178 52 D HA -0.140 4.499 4.640 -0.001 0.000 0.201 52 D C 2.316 178.562 176.300 -0.090 0.000 0.980 52 D CA 0.942 54.953 54.000 0.018 0.000 0.842 52 D CB -0.116 40.680 40.800 -0.006 0.000 0.948 52 D HN 0.066 nan 8.370 nan 0.000 0.472 53 V N 0.042 119.824 119.914 -0.221 0.000 2.307 53 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 53 V C 1.864 177.581 176.094 -0.628 0.000 1.045 53 V CA 1.436 63.441 62.300 -0.493 0.000 1.024 53 V CB -0.360 31.002 31.823 -0.769 0.000 0.651 53 V HN 0.096 nan 8.190 nan 0.000 0.449 54 F N -2.139 117.548 119.950 -0.439 0.000 2.622 54 F HA 0.284 4.811 4.527 -0.001 0.000 0.288 54 F C 1.671 176.965 175.800 -0.843 0.000 1.120 54 F CA 0.523 58.074 58.000 -0.748 0.000 1.423 54 F CB 0.002 38.248 39.000 -1.256 0.000 1.127 54 F HN 0.086 nan 8.300 nan 0.000 0.588 55 F N -1.392 118.576 119.950 0.030 0.000 2.747 55 F HA 0.173 4.699 4.527 -0.001 0.000 0.305 55 F C 2.107 177.802 175.800 -0.175 0.000 1.065 55 F CA -0.050 57.886 58.000 -0.107 0.000 1.230 55 F CB -0.333 38.642 39.000 -0.042 0.000 1.027 55 F HN -0.192 nan 8.300 nan 0.000 0.607 56 E N 1.129 121.377 120.200 0.081 0.000 2.118 56 E HA -0.305 4.045 4.350 -0.001 0.000 0.195 56 E C 1.991 178.600 176.600 0.016 0.000 0.992 56 E CA 2.095 58.530 56.400 0.058 0.000 0.804 56 E CB -0.184 29.560 29.700 0.073 0.000 0.741 56 E HN 0.718 nan 8.360 nan 0.000 0.458 57 H N -0.738 118.339 119.070 0.013 0.000 2.390 57 H HA -0.044 4.511 4.556 -0.001 0.000 0.298 57 H C 1.804 177.149 175.328 0.027 0.000 1.106 57 H CA 1.697 57.748 56.048 0.004 0.000 1.297 57 H CB -0.441 29.297 29.762 -0.040 0.000 1.375 57 H HN 0.193 nan 8.280 nan 0.000 0.509 58 A N 1.847 124.325 122.820 -0.570 0.000 1.897 58 A HA -0.019 4.300 4.320 -0.001 0.000 0.215 58 A C 2.425 179.959 177.584 -0.084 0.000 1.181 58 A CA 1.360 53.230 52.037 -0.279 0.000 0.620 58 A CB -0.444 18.379 19.000 -0.295 0.000 0.821 58 A HN 0.429 nan 8.150 nan 0.000 0.443 59 I N 0.003 120.538 120.570 -0.059 0.000 2.179 59 I HA -0.190 3.979 4.170 -0.001 0.000 0.242 59 I C 2.544 178.669 176.117 0.012 0.000 1.088 59 I CA 1.626 62.922 61.300 -0.007 0.000 1.357 59 I CB -1.085 36.922 38.000 0.012 0.000 1.051 59 I HN 0.442 nan 8.210 nan 0.000 0.409 60 E N 0.766 120.982 120.200 0.025 0.000 2.106 60 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 60 E C 2.298 178.927 176.600 0.048 0.000 0.984 60 E CA 1.382 57.811 56.400 0.048 0.000 0.806 60 E CB 0.050 29.793 29.700 0.071 0.000 0.750 60 E HN 0.314 nan 8.360 nan 0.000 0.458 61 S N 0.161 115.890 115.700 0.048 0.000 2.370 61 S HA -0.151 4.319 4.470 -0.001 0.000 0.226 61 S C 2.198 176.819 174.600 0.036 0.000 1.033 61 S CA 1.675 59.905 58.200 0.050 0.000 1.011 61 S CB -0.489 62.748 63.200 0.061 0.000 0.852 61 S HN 0.282 nan 8.310 nan 0.000 0.457 62 V N 1.564 121.493 119.914 0.025 0.000 2.358 62 V HA 0.045 4.164 4.120 -0.001 0.000 0.246 62 V C 2.486 178.595 176.094 0.024 0.000 1.047 62 V CA 2.110 64.423 62.300 0.021 0.000 1.035 62 V CB -1.429 30.402 31.823 0.013 0.000 0.658 62 V HN 0.556 nan 8.190 nan 0.000 0.452 63 A N 0.398 123.234 122.820 0.027 0.000 1.933 63 A HA 0.026 4.345 4.320 -0.001 0.000 0.218 63 A C 2.492 180.097 177.584 0.036 0.000 1.175 63 A CA 2.228 54.283 52.037 0.030 0.000 0.628 63 A CB -1.158 17.862 19.000 0.033 0.000 0.814 63 A HN 1.100 nan 8.150 nan 0.000 0.444 64 A N -0.170 122.674 122.820 0.041 0.000 2.067 64 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 64 A C 1.732 179.340 177.584 0.040 0.000 1.158 64 A CA 1.431 53.496 52.037 0.046 0.000 0.661 64 A CB -0.501 18.531 19.000 0.054 0.000 0.801 64 A HN 0.655 nan 8.150 nan 0.000 0.452 65 E N 0.069 120.289 120.200 0.034 0.000 2.219 65 E HA -0.124 4.225 4.350 -0.001 0.000 0.198 65 E C 1.389 178.006 176.600 0.028 0.000 0.998 65 E CA 1.362 57.779 56.400 0.029 0.000 0.818 65 E CB -0.103 29.611 29.700 0.024 0.000 0.741 65 E HN 0.532 nan 8.360 nan 0.000 0.477 66 S N 0.586 116.304 115.700 0.030 0.000 2.597 66 S HA 0.083 4.552 4.470 -0.001 0.000 0.224 66 S C 0.066 174.687 174.600 0.035 0.000 0.955 66 S CA -0.397 57.820 58.200 0.029 0.000 0.933 66 S CB 0.054 63.269 63.200 0.025 0.000 0.788 66 S HN 0.182 nan 8.310 nan 0.000 0.488 67 N N 2.317 121.041 118.700 0.041 0.000 2.458 67 N HA 0.107 4.846 4.740 -0.001 0.000 0.258 67 N C 0.824 176.364 175.510 0.050 0.000 1.219 67 N CA 0.308 53.388 53.050 0.050 0.000 0.902 67 N CB 0.413 38.933 38.487 0.056 0.000 1.076 67 N HN 0.270 nan 8.380 nan 0.000 0.455 68 R N 0.667 121.201 120.500 0.058 0.000 2.362 68 R HA 0.243 4.583 4.340 -0.001 0.000 0.227 68 R C 0.997 177.340 176.300 0.073 0.000 0.905 68 R CA -0.089 56.047 56.100 0.061 0.000 1.067 68 R CB 0.581 30.919 30.300 0.062 0.000 1.078 68 R HN 0.561 nan 8.270 nan 0.000 0.516 69 G N -0.084 108.762 108.800 0.078 0.000 3.247 69 G HA2 0.235 4.194 3.960 -0.001 0.000 0.199 69 G HA3 0.235 4.194 3.960 -0.001 0.000 0.199 69 G C -0.457 174.492 174.900 0.081 0.000 1.172 69 G CA -0.374 44.776 45.100 0.085 0.000 0.844 69 G HN 0.154 nan 8.290 nan 0.000 0.619 70 S N -0.830 114.931 115.700 0.102 0.000 2.641 70 S HA 0.418 4.887 4.470 -0.001 0.000 0.261 70 S C 0.286 174.963 174.600 0.128 0.000 1.257 70 S CA -0.250 58.015 58.200 0.108 0.000 0.983 70 S CB 1.020 64.296 63.200 0.127 0.000 0.990 70 S HN 0.662 nan 8.310 nan 0.000 0.572 71 Q N 1.039 120.919 119.800 0.133 0.000 2.361 71 Q HA 0.345 4.685 4.340 -0.001 0.000 0.276 71 Q C -0.122 175.957 176.000 0.133 0.000 1.022 71 Q CA 0.258 56.133 55.803 0.120 0.000 0.898 71 Q CB 0.471 29.277 28.738 0.113 0.000 1.246 71 Q HN 0.856 nan 8.270 nan 0.000 0.410 72 S N 1.594 117.359 115.700 0.109 0.000 2.704 72 S HA 0.900 5.370 4.470 -0.001 0.000 0.305 72 S C -0.467 174.194 174.600 0.102 0.000 1.107 72 S CA -0.510 57.754 58.200 0.107 0.000 0.993 72 S CB 1.987 65.243 63.200 0.093 0.000 1.110 72 S HN 0.599 nan 8.310 nan 0.000 0.534 73 S N -0.591 115.169 115.700 0.101 0.000 2.752 73 S HA 0.549 5.018 4.470 -0.001 0.000 0.284 73 S C -0.684 173.980 174.600 0.107 0.000 1.189 73 S CA -0.916 57.346 58.200 0.103 0.000 0.835 73 S CB 0.430 63.694 63.200 0.107 0.000 1.192 73 S HN 1.167 nan 8.310 nan 0.000 0.506 74 I N 1.135 121.771 120.570 0.111 0.000 2.892 74 I HA 0.260 4.429 4.170 -0.001 0.000 0.287 74 I C 1.267 177.490 176.117 0.176 0.000 1.205 74 I CA 0.017 61.390 61.300 0.123 0.000 1.409 74 I CB 0.413 38.479 38.000 0.110 0.000 1.367 74 I HN 0.892 nan 8.210 nan 0.000 0.597 75 Q N 3.843 123.752 119.800 0.182 0.000 2.212 75 Q HA 0.191 4.531 4.340 -0.001 0.000 0.199 75 Q C 1.044 177.224 176.000 0.301 0.000 0.950 75 Q CA 0.894 56.860 55.803 0.272 0.000 0.863 75 Q CB -0.035 28.810 28.738 0.178 0.000 0.944 75 Q HN 1.126 nan 8.270 nan 0.000 0.465 76 G N 0.568 109.474 108.800 0.178 0.000 2.877 76 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.279 76 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.279 76 G C -2.137 172.754 174.900 -0.015 0.000 1.431 76 G CA -0.160 44.989 45.100 0.083 0.000 0.883 76 G HN 0.314 nan 8.290 nan 0.000 0.547 77 P HA 0.181 nan 4.420 nan 0.000 0.255 77 P C 0.174 177.382 177.300 -0.152 0.000 1.248 77 P CA 0.862 63.817 63.100 -0.241 0.000 0.807 77 P CB 0.194 31.675 31.700 -0.364 0.000 1.150 78 Y N -1.143 119.095 120.300 -0.103 0.000 2.681 78 Y HA 0.313 4.863 4.550 -0.000 0.000 0.267 78 Y C 0.593 176.252 175.900 -0.400 0.000 1.166 78 Y CA -2.401 55.538 58.100 -0.268 0.000 1.209 78 Y CB -0.936 37.186 38.460 -0.564 0.000 1.161 78 Y HN -0.170 nan 8.280 nan 0.000 0.534 79 F N 2.680 122.327 119.950 -0.505 0.000 2.538 79 F HA 0.401 4.928 4.527 -0.001 0.000 0.371 79 F C -0.270 175.124 175.800 -0.677 0.000 1.087 79 F CA -0.902 56.431 58.000 -1.113 0.000 1.250 79 F CB 0.448 38.840 39.000 -1.013 0.000 1.110 79 F HN -0.147 nan 8.300 nan 0.000 0.570 80 I N 8.375 128.060 120.570 -1.474 0.000 2.439 80 I HA 0.250 4.419 4.170 -0.001 0.000 0.285 80 I C -2.296 172.956 176.117 -1.441 0.000 1.021 80 I CA -1.976 58.575 61.300 -1.248 0.000 1.091 80 I CB 1.571 38.969 38.000 -1.003 0.000 1.242 80 I HN 0.418 nan 8.210 nan 0.000 0.439 81 P HA 0.229 nan 4.420 nan 0.000 0.274 81 P C 0.656 177.789 177.300 -0.278 0.000 1.246 81 P CA 0.325 62.988 63.100 -0.728 0.000 0.795 81 P CB 1.129 32.623 31.700 -0.342 0.000 1.006 82 G N -0.859 107.840 108.800 -0.168 0.000 2.141 82 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.242 82 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.242 82 G C 0.416 175.028 174.900 -0.480 0.000 0.982 82 G CA 0.045 45.054 45.100 -0.152 0.000 0.662 82 G HN 0.841 nan 8.290 nan 0.000 0.527 83 A N 1.016 123.512 122.820 -0.540 0.000 2.520 83 A HA 0.567 4.887 4.320 -0.001 0.000 0.235 83 A C -0.789 176.477 177.584 -0.529 0.000 1.065 83 A CA -0.006 51.534 52.037 -0.828 0.000 0.764 83 A CB 0.124 18.953 19.000 -0.284 0.000 1.002 83 A HN 0.379 nan 8.150 nan 0.000 0.502 84 P HA 0.106 nan 4.420 nan 0.000 0.268 84 P C -0.717 176.486 177.300 -0.161 0.000 1.205 84 P CA 0.046 62.992 63.100 -0.257 0.000 0.771 84 P CB 0.438 32.027 31.700 -0.185 0.000 0.858 85 E N 2.280 122.413 120.200 -0.112 0.000 2.265 85 E HA 0.143 4.493 4.350 -0.001 0.000 0.272 85 E C 0.073 176.650 176.600 -0.039 0.000 1.067 85 E CA -0.246 56.105 56.400 -0.081 0.000 0.900 85 E CB 0.088 29.762 29.700 -0.044 0.000 1.017 85 E HN 0.381 nan 8.360 nan 0.000 0.431 86 L N 2.557 123.749 121.223 -0.052 0.000 2.439 86 L HA 0.156 4.495 4.340 -0.001 0.000 0.269 86 L C 0.654 177.678 176.870 0.257 0.000 1.179 86 L CA -0.324 54.555 54.840 0.065 0.000 0.828 86 L CB 0.604 42.682 42.059 0.032 0.000 1.106 86 L HN 0.548 nan 8.230 nan 0.000 0.467 87 S N 1.853 117.699 115.700 0.242 0.000 2.608 87 S HA 0.519 4.989 4.470 -0.001 0.000 0.291 87 S C -0.156 174.511 174.600 0.112 0.000 1.146 87 S CA -0.996 57.323 58.200 0.199 0.000 1.043 87 S CB 1.726 64.977 63.200 0.086 0.000 1.037 87 S HN 0.299 nan 8.310 nan 0.000 0.520 88 I N 3.179 123.678 120.570 -0.117 0.000 2.710 88 I HA 0.168 4.337 4.170 -0.001 0.000 0.286 88 I C -1.575 174.479 176.117 -0.106 0.000 1.181 88 I CA -1.637 59.481 61.300 -0.303 0.000 1.430 88 I CB -0.527 37.296 38.000 -0.294 0.000 1.367 88 I HN 0.617 nan 8.210 nan 0.000 0.577 89 P HA 0.158 nan 4.420 nan 0.000 0.282 89 P C -0.947 176.369 177.300 0.026 0.000 1.262 89 P CA -0.199 62.850 63.100 -0.085 0.000 0.773 89 P CB 0.109 31.802 31.700 -0.010 0.000 0.879 90 Y N 1.432 121.791 120.300 0.098 0.000 2.632 90 Y HA 0.121 4.671 4.550 -0.001 0.000 0.329 90 Y C 0.949 176.906 175.900 0.096 0.000 1.174 90 Y CA 0.180 58.337 58.100 0.094 0.000 1.469 90 Y CB 0.378 38.918 38.460 0.133 0.000 1.242 90 Y HN 0.264 nan 8.280 nan 0.000 0.540 91 T N 5.172 119.863 114.554 0.229 0.000 2.937 91 T HA 0.251 4.601 4.350 -0.001 0.000 0.297 91 T C -0.143 174.600 174.700 0.072 0.000 0.991 91 T CA -1.037 61.143 62.100 0.133 0.000 0.990 91 T CB 0.803 69.719 68.868 0.079 0.000 0.991 91 T HN 0.369 nan 8.240 nan 0.000 0.440 92 M N 3.244 122.879 119.600 0.059 0.000 2.252 92 M HA 0.188 4.667 4.480 -0.001 0.000 0.329 92 M C -2.310 173.909 176.300 -0.135 0.000 1.101 92 M CA -2.471 52.824 55.300 -0.008 0.000 1.117 92 M CB -0.742 31.903 32.600 0.076 0.000 1.563 92 M HN 0.204 nan 8.290 nan 0.000 0.445 93 P HA 0.227 nan 4.420 nan 0.000 0.267 93 P C -0.764 176.274 177.300 -0.437 0.000 1.209 93 P CA 0.507 63.488 63.100 -0.197 0.000 0.763 93 P CB 0.439 32.077 31.700 -0.103 0.000 0.816 94 M N 2.300 121.689 119.600 -0.352 0.000 2.575 94 M HA 0.396 4.876 4.480 -0.001 0.000 0.284 94 M C 0.155 176.331 176.300 -0.208 0.000 1.253 94 M CA -0.897 54.143 55.300 -0.434 0.000 0.861 94 M CB 2.827 35.207 32.600 -0.368 0.000 1.733 94 M HN 0.120 nan 8.290 nan 0.000 0.462 95 R N 0.471 120.880 120.500 -0.153 0.000 2.641 95 R HA 0.086 4.426 4.340 -0.001 0.000 0.269 95 R C 0.227 176.498 176.300 -0.048 0.000 1.074 95 R CA -0.458 55.597 56.100 -0.076 0.000 1.133 95 R CB 0.419 30.693 30.300 -0.043 0.000 1.029 95 R HN 0.570 nan 8.270 nan 0.000 0.488 96 D N 1.221 121.601 120.400 -0.032 0.000 2.182 96 D HA -0.153 4.486 4.640 -0.001 0.000 0.201 96 D C 0.562 176.859 176.300 -0.005 0.000 0.986 96 D CA 1.514 55.503 54.000 -0.018 0.000 0.847 96 D CB -0.048 40.744 40.800 -0.014 0.000 0.942 96 D HN 0.564 nan 8.370 nan 0.000 0.467 97 D N -0.259 120.140 120.400 -0.001 0.000 2.463 97 D HA 0.030 4.670 4.640 -0.001 0.000 0.224 97 D C 0.099 176.415 176.300 0.026 0.000 1.174 97 D CA -0.375 53.632 54.000 0.012 0.000 0.829 97 D CB -0.547 40.260 40.800 0.010 0.000 0.993 97 D HN -0.113 nan 8.370 nan 0.000 0.497 98 E N 1.403 121.620 120.200 0.027 0.000 2.694 98 E HA 0.040 4.390 4.350 -0.001 0.000 0.250 98 E C -0.054 176.598 176.600 0.086 0.000 0.963 98 E CA -0.014 56.424 56.400 0.063 0.000 0.949 98 E CB 0.349 30.087 29.700 0.062 0.000 0.911 98 E HN 0.279 nan 8.360 nan 0.000 0.500 99 S N 2.694 118.448 115.700 0.090 0.000 2.632 99 S HA 0.817 5.286 4.470 -0.001 0.000 0.267 99 S C 0.601 175.259 174.600 0.096 0.000 1.276 99 S CA -0.283 57.965 58.200 0.080 0.000 0.998 99 S CB 1.505 64.740 63.200 0.058 0.000 0.953 99 S HN 1.012 nan 8.310 nan 0.000 0.547 100 G N 0.444 109.291 108.800 0.077 0.000 2.479 100 G HA2 0.080 4.040 3.960 -0.001 0.000 0.686 100 G HA3 0.080 4.040 3.960 -0.001 0.000 0.686 100 G C -1.858 173.103 174.900 0.102 0.000 1.295 100 G CA -0.920 44.223 45.100 0.071 0.000 0.922 100 G HN 0.750 nan 8.290 nan 0.000 0.582 101 D N 0.765 121.235 120.400 0.118 0.000 2.304 101 D HA 0.483 5.122 4.640 -0.001 0.000 0.250 101 D C 0.855 177.291 176.300 0.226 0.000 1.107 101 D CA 0.318 54.443 54.000 0.207 0.000 0.885 101 D CB 1.200 42.220 40.800 0.367 0.000 1.192 101 D HN 0.411 nan 8.370 nan 0.000 0.436 102 T N 2.009 116.698 114.554 0.226 0.000 2.902 102 T HA 0.165 4.514 4.350 -0.001 0.000 0.301 102 T C 0.085 174.968 174.700 0.306 0.000 1.012 102 T CA -0.056 62.171 62.100 0.211 0.000 1.151 102 T CB 0.239 69.180 68.868 0.121 0.000 0.946 102 T HN 0.115 nan 8.240 nan 0.000 0.542 103 L N 5.810 127.199 121.223 0.276 0.000 2.349 103 L HA 0.547 4.887 4.340 -0.001 0.000 0.278 103 L C -1.174 175.887 176.870 0.319 0.000 0.996 103 L CA -0.627 54.417 54.840 0.341 0.000 0.825 103 L CB 1.092 43.349 42.059 0.331 0.000 1.243 103 L HN 0.437 nan 8.230 nan 0.000 0.412 104 I N 5.537 126.302 120.570 0.326 0.000 2.321 104 I HA 0.285 4.454 4.170 -0.001 0.000 0.291 104 I C -0.745 175.586 176.117 0.357 0.000 0.998 104 I CA -0.306 61.169 61.300 0.291 0.000 1.227 104 I CB 0.971 39.088 38.000 0.195 0.000 1.368 104 I HN 0.534 nan 8.210 nan 0.000 0.466 105 F N 7.081 127.191 119.950 0.266 0.000 2.449 105 F HA 0.499 5.026 4.527 -0.001 0.000 0.342 105 F C 0.056 175.963 175.800 0.177 0.000 1.127 105 F CA -0.698 57.468 58.000 0.276 0.000 0.975 105 F CB 0.881 40.136 39.000 0.425 0.000 1.146 105 F HN 0.359 nan 8.300 nan 0.000 0.444 106 R N 4.443 124.865 120.500 -0.130 0.000 2.246 106 R HA 0.553 4.893 4.340 -0.001 0.000 0.332 106 R C 0.003 176.068 176.300 -0.392 0.000 0.974 106 R CA -0.760 55.244 56.100 -0.160 0.000 0.837 106 R CB 1.334 31.554 30.300 -0.134 0.000 1.145 106 R HN 0.835 nan 8.270 nan 0.000 0.467 107 G N 1.451 109.869 108.800 -0.635 0.000 2.417 107 G HA2 0.383 4.343 3.960 -0.001 0.000 0.334 107 G HA3 0.383 4.343 3.960 -0.001 0.000 0.334 107 G C -1.094 173.539 174.900 -0.445 0.000 1.150 107 G CA -0.307 44.383 45.100 -0.685 0.000 0.923 107 G HN 0.512 nan 8.290 nan 0.000 0.485 108 E N 0.076 120.209 120.200 -0.111 0.000 2.314 108 E HA 0.531 4.881 4.350 -0.001 0.000 0.272 108 E C -1.533 175.167 176.600 0.166 0.000 0.884 108 E CA -0.627 55.775 56.400 0.003 0.000 0.753 108 E CB 2.719 32.373 29.700 -0.077 0.000 1.213 108 E HN 0.260 nan 8.360 nan 0.000 0.432 109 V N 4.048 124.062 119.914 0.167 0.000 2.487 109 V HA 0.482 4.601 4.120 -0.001 0.000 0.298 109 V C -0.078 176.040 176.094 0.041 0.000 1.028 109 V CA -0.700 61.693 62.300 0.155 0.000 0.860 109 V CB 1.345 33.247 31.823 0.132 0.000 0.991 109 V HN 0.543 nan 8.190 nan 0.000 0.427 110 V N 0.877 120.799 119.914 0.013 0.000 3.074 110 V HA 0.865 4.984 4.120 -0.001 0.000 0.314 110 V C -0.512 175.558 176.094 -0.039 0.000 1.117 110 V CA -0.818 61.470 62.300 -0.021 0.000 1.014 110 V CB 2.125 33.937 31.823 -0.019 0.000 1.057 110 V HN 0.821 nan 8.190 nan 0.000 0.438 111 D N 0.506 120.890 120.400 -0.027 0.000 2.511 111 D HA 0.235 4.874 4.640 -0.001 0.000 0.276 111 D C 0.789 177.121 176.300 0.054 0.000 1.220 111 D CA -0.456 53.557 54.000 0.023 0.000 1.077 111 D CB 0.370 41.233 40.800 0.105 0.000 1.126 111 D HN 0.406 nan 8.370 nan 0.000 0.583 112 Q N -0.874 118.982 119.800 0.093 0.000 2.436 112 Q HA -0.055 4.284 4.340 -0.001 0.000 0.209 112 Q C 0.698 176.723 176.000 0.043 0.000 0.965 112 Q CA 0.791 56.633 55.803 0.064 0.000 0.910 112 Q CB 0.087 28.869 28.738 0.073 0.000 0.980 112 Q HN 0.555 nan 8.270 nan 0.000 0.491 113 E N -1.041 119.187 120.200 0.045 0.000 2.479 113 E HA 0.138 4.487 4.350 -0.001 0.000 0.193 113 E C 1.003 177.612 176.600 0.015 0.000 1.049 113 E CA 0.535 56.952 56.400 0.029 0.000 0.870 113 E CB 0.381 30.100 29.700 0.033 0.000 0.944 113 E HN 0.345 nan 8.360 nan 0.000 0.492 114 G N 1.263 110.070 108.800 0.011 0.000 2.159 114 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.256 114 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.256 114 G C 0.498 175.395 174.900 -0.004 0.000 0.977 114 G CA 0.175 45.272 45.100 -0.005 0.000 0.652 114 G HN 0.587 nan 8.290 nan 0.000 0.531 115 A N 0.496 123.320 122.820 0.008 0.000 2.340 115 A HA 0.756 5.075 4.320 -0.001 0.000 0.268 115 A C -1.702 175.883 177.584 0.001 0.000 1.100 115 A CA -1.133 50.910 52.037 0.009 0.000 0.803 115 A CB 0.591 19.605 19.000 0.023 0.000 1.043 115 A HN 0.145 nan 8.150 nan 0.000 0.488 116 P HA 0.241 nan 4.420 nan 0.000 0.268 116 P C -0.976 176.318 177.300 -0.009 0.000 1.205 116 P CA 0.255 63.356 63.100 0.002 0.000 0.771 116 P CB 0.382 32.091 31.700 0.014 0.000 0.858 117 L N 2.166 123.372 121.223 -0.028 0.000 2.294 117 L HA 0.561 4.901 4.340 -0.001 0.000 0.283 117 L C 0.537 177.399 176.870 -0.014 0.000 1.015 117 L CA -0.801 53.997 54.840 -0.070 0.000 0.831 117 L CB 1.247 43.178 42.059 -0.213 0.000 1.217 117 L HN 0.380 nan 8.230 nan 0.000 0.420 118 A N 1.998 124.824 122.820 0.010 0.000 2.304 118 A HA 0.324 4.644 4.320 -0.001 0.000 0.271 118 A C 0.476 178.082 177.584 0.037 0.000 1.091 118 A CA -0.250 51.812 52.037 0.041 0.000 0.812 118 A CB 0.234 19.263 19.000 0.048 0.000 1.056 118 A HN 0.903 nan 8.150 nan 0.000 0.489 119 D N -0.676 119.758 120.400 0.057 0.000 2.837 119 D HA -0.137 4.503 4.640 -0.001 0.000 0.230 119 D C -0.145 176.170 176.300 0.025 0.000 1.152 119 D CA 1.094 55.122 54.000 0.048 0.000 0.736 119 D CB -1.631 39.197 40.800 0.047 0.000 1.084 119 D HN 0.297 nan 8.370 nan 0.000 0.429 120 V N 0.726 120.648 119.914 0.013 0.000 2.637 120 V HA 0.122 4.241 4.120 -0.001 0.000 0.296 120 V C 1.018 177.095 176.094 -0.029 0.000 1.046 120 V CA -0.141 62.148 62.300 -0.019 0.000 1.066 120 V CB 1.320 33.122 31.823 -0.035 0.000 0.968 120 V HN 0.079 nan 8.190 nan 0.000 0.483 121 L N 5.668 126.868 121.223 -0.039 0.000 2.282 121 L HA 0.513 4.852 4.340 -0.001 0.000 0.288 121 L C -0.661 176.162 176.870 -0.077 0.000 1.033 121 L CA 0.010 54.815 54.840 -0.060 0.000 0.807 121 L CB 1.309 43.348 42.059 -0.032 0.000 1.209 121 L HN 0.481 nan 8.230 nan 0.000 0.423 122 L N 3.835 124.985 121.223 -0.121 0.000 2.325 122 L HA 0.446 4.785 4.340 -0.001 0.000 0.281 122 L C -0.566 176.286 176.870 -0.030 0.000 1.004 122 L CA -0.282 54.513 54.840 -0.076 0.000 0.823 122 L CB 1.625 43.600 42.059 -0.140 0.000 1.236 122 L HN 0.365 nan 8.230 nan 0.000 0.415 123 D N 4.198 124.640 120.400 0.071 0.000 2.412 123 D HA 0.328 4.967 4.640 -0.001 0.000 0.224 123 D C -0.954 175.484 176.300 0.231 0.000 1.093 123 D CA -0.201 53.885 54.000 0.142 0.000 0.850 123 D CB 1.055 41.978 40.800 0.204 0.000 1.046 123 D HN 0.227 nan 8.370 nan 0.000 0.507 124 M N 4.792 124.433 119.600 0.068 0.000 2.364 124 M HA 0.494 4.974 4.480 -0.001 0.000 0.334 124 M C -1.622 174.778 176.300 0.167 0.000 1.107 124 M CA -0.764 54.423 55.300 -0.189 0.000 0.988 124 M CB 1.611 33.744 32.600 -0.778 0.000 1.673 124 M HN 0.514 nan 8.290 nan 0.000 0.441 125 W N 4.501 125.738 121.300 -0.105 0.000 3.107 125 W HA 0.704 5.363 4.660 -0.001 0.000 0.331 125 W C -1.769 174.847 176.519 0.162 0.000 1.204 125 W CA -0.692 56.710 57.345 0.095 0.000 1.184 125 W CB 0.660 30.247 29.460 0.210 0.000 1.421 125 W HN 0.800 nan 8.180 nan 0.000 0.544 126 Q N 1.829 121.783 119.800 0.258 0.000 2.575 126 Q HA 0.756 5.096 4.340 -0.001 0.000 0.290 126 Q C -1.346 174.425 176.000 -0.381 0.000 0.963 126 Q CA -1.209 54.566 55.803 -0.046 0.000 0.783 126 Q CB 1.629 30.246 28.738 -0.203 0.000 1.467 126 Q HN 0.911 nan 8.270 nan 0.000 0.402 127 A N 1.075 123.371 122.820 -0.873 0.000 2.313 127 A HA 0.466 4.786 4.320 -0.001 0.000 0.261 127 A C -0.244 176.843 177.584 -0.830 0.000 1.090 127 A CA 0.165 51.559 52.037 -1.070 0.000 0.807 127 A CB 0.080 18.477 19.000 -1.005 0.000 1.055 127 A HN 0.850 nan 8.150 nan 0.000 0.492 128 D N -0.043 119.961 120.400 -0.661 0.000 2.425 128 D HA 0.371 5.011 4.640 -0.001 0.000 0.274 128 D C 1.011 177.066 176.300 -0.408 0.000 1.242 128 D CA 0.195 53.776 54.000 -0.699 0.000 1.060 128 D CB 0.173 40.896 40.800 -0.128 0.000 1.112 128 D HN 0.440 nan 8.370 nan 0.000 0.561 129 A N -1.135 121.554 122.820 -0.218 0.000 2.209 129 A HA 0.269 4.589 4.320 -0.001 0.000 0.212 129 A C 1.827 179.380 177.584 -0.051 0.000 1.158 129 A CA 1.375 53.344 52.037 -0.114 0.000 0.742 129 A CB -0.882 18.101 19.000 -0.029 0.000 0.790 129 A HN 0.621 nan 8.150 nan 0.000 0.472 130 A N -1.948 120.847 122.820 -0.042 0.000 2.348 130 A HA 0.465 4.784 4.320 -0.001 0.000 0.224 130 A C 1.511 179.118 177.584 0.039 0.000 1.227 130 A CA 0.939 52.986 52.037 0.016 0.000 0.885 130 A CB -0.463 18.552 19.000 0.025 0.000 0.933 130 A HN 1.751 nan 8.150 nan 0.000 0.506 131 G N -0.314 108.465 108.800 -0.035 0.000 2.142 131 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.225 131 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.225 131 G C -0.447 174.384 174.900 -0.114 0.000 1.015 131 G CA 0.150 45.249 45.100 -0.002 0.000 0.716 131 G HN 0.411 nan 8.290 nan 0.000 0.508 132 E N -0.815 119.258 120.200 -0.211 0.000 2.227 132 E HA 0.630 4.980 4.350 -0.001 0.000 0.268 132 E C -0.875 175.554 176.600 -0.286 0.000 0.907 132 E CA -0.737 55.556 56.400 -0.178 0.000 0.786 132 E CB 1.630 31.288 29.700 -0.070 0.000 1.191 132 E HN 0.258 nan 8.360 nan 0.000 0.411 133 Y N 0.331 120.525 120.300 -0.177 0.000 2.387 133 Y HA 0.137 4.686 4.550 -0.001 0.000 0.336 133 Y C 1.050 176.894 175.900 -0.094 0.000 1.067 133 Y CA -0.586 57.440 58.100 -0.124 0.000 1.114 133 Y CB 1.610 39.939 38.460 -0.218 0.000 1.208 133 Y HN 0.400 nan 8.280 nan 0.000 0.458 134 S N 1.537 117.329 115.700 0.154 0.000 2.573 134 S HA 0.159 4.629 4.470 -0.001 0.000 0.277 134 S C 0.281 174.908 174.600 0.045 0.000 1.346 134 S CA -0.109 58.083 58.200 -0.013 0.000 1.034 134 S CB 0.067 63.220 63.200 -0.079 0.000 0.879 134 S HN 0.791 nan 8.310 nan 0.000 0.528 135 F N -1.550 118.324 119.950 -0.126 0.000 2.563 135 F HA -0.299 4.228 4.527 -0.001 0.000 0.667 135 F C 1.503 177.204 175.800 -0.165 0.000 0.490 135 F CA 1.532 59.429 58.000 -0.171 0.000 0.776 135 F CB -1.646 37.219 39.000 -0.225 0.000 1.646 135 F HN 0.469 nan 8.300 nan 0.000 0.262 136 I N 0.077 120.624 120.570 -0.038 0.000 2.233 136 I HA -0.117 4.053 4.170 -0.001 0.000 0.243 136 I C 0.988 177.027 176.117 -0.130 0.000 1.093 136 I CA 1.554 62.740 61.300 -0.190 0.000 1.380 136 I CB -1.199 36.480 38.000 -0.533 0.000 1.067 136 I HN 0.294 nan 8.210 nan 0.000 0.413 137 N N 2.931 121.570 118.700 -0.102 0.000 2.414 137 N HA 0.141 4.881 4.740 -0.001 0.000 0.256 137 N C -1.620 173.841 175.510 -0.082 0.000 1.029 137 N CA -1.207 51.798 53.050 -0.076 0.000 0.948 137 N CB 1.612 40.065 38.487 -0.057 0.000 1.102 137 N HN -0.087 nan 8.380 nan 0.000 0.496 138 P HA -0.160 nan 4.420 nan 0.000 0.222 138 P C 1.018 178.267 177.300 -0.084 0.000 1.147 138 P CA 1.177 64.230 63.100 -0.078 0.000 0.790 138 P CB 0.012 31.679 31.700 -0.054 0.000 0.780 139 T N -2.343 112.170 114.554 -0.068 0.000 2.857 139 T HA -0.011 4.338 4.350 -0.001 0.000 0.266 139 T C 1.155 175.808 174.700 -0.079 0.000 1.048 139 T CA 0.283 62.347 62.100 -0.061 0.000 1.139 139 T CB -0.921 67.925 68.868 -0.037 0.000 0.874 139 T HN -0.027 nan 8.240 nan 0.000 0.455 140 L N 2.655 123.823 121.223 -0.091 0.000 2.416 140 L HA 0.323 4.662 4.340 -0.001 0.000 0.272 140 L C -2.155 174.612 176.870 -0.171 0.000 1.161 140 L CA -2.082 52.700 54.840 -0.097 0.000 0.845 140 L CB -0.133 41.888 42.059 -0.063 0.000 1.119 140 L HN 0.075 nan 8.230 nan 0.000 0.464 141 P HA -0.043 nan 4.420 nan 0.000 0.265 141 P C -0.799 176.301 177.300 -0.333 0.000 1.187 141 P CA -0.115 62.871 63.100 -0.190 0.000 0.766 141 P CB 0.285 31.909 31.700 -0.127 0.000 0.820 142 D N 2.187 122.311 120.400 -0.461 0.000 2.571 142 D HA -0.111 4.528 4.640 -0.001 0.000 0.231 142 D C 0.527 176.597 176.300 -0.385 0.000 1.133 142 D CA 0.725 54.223 54.000 -0.837 0.000 0.862 142 D CB -0.174 40.251 40.800 -0.625 0.000 1.179 142 D HN 0.427 nan 8.370 nan 0.000 0.474 143 Y N -1.821 118.323 120.300 -0.262 0.000 4.753 143 Y HA -0.267 4.282 4.550 -0.001 0.000 0.232 143 Y C 0.697 176.597 175.900 -0.001 0.000 1.029 143 Y CA -0.107 58.052 58.100 0.099 0.000 1.996 143 Y CB -1.972 36.555 38.460 0.110 0.000 1.602 143 Y HN 0.361 nan 8.280 nan 0.000 0.621 144 L N 0.494 121.731 121.223 0.023 0.000 2.559 144 L HA 0.100 4.439 4.340 -0.001 0.000 0.282 144 L C 0.918 177.871 176.870 0.139 0.000 1.232 144 L CA 0.828 55.655 54.840 -0.022 0.000 0.885 144 L CB -0.412 41.635 42.059 -0.020 0.000 1.131 144 L HN 0.283 nan 8.230 nan 0.000 0.498 145 F N 2.251 122.240 119.950 0.065 0.000 3.093 145 F HA -0.294 4.232 4.527 -0.001 0.000 0.287 145 F C 0.652 176.534 175.800 0.136 0.000 0.882 145 F CA 0.667 58.706 58.000 0.065 0.000 1.063 145 F CB -1.022 37.991 39.000 0.022 0.000 1.097 145 F HN 0.550 nan 8.300 nan 0.000 0.604 146 R N -0.077 120.586 120.500 0.272 0.000 2.538 146 R HA 0.737 5.077 4.340 -0.001 0.000 0.292 146 R C 0.121 176.487 176.300 0.111 0.000 1.008 146 R CA -0.279 55.988 56.100 0.278 0.000 0.896 146 R CB 2.135 32.685 30.300 0.416 0.000 1.187 146 R HN 0.166 nan 8.270 nan 0.000 0.440 147 G N 1.799 110.627 108.800 0.046 0.000 2.646 147 G HA2 0.424 4.384 3.960 -0.001 0.000 0.291 147 G HA3 0.424 4.384 3.960 -0.001 0.000 0.291 147 G C -1.554 173.292 174.900 -0.089 0.000 1.445 147 G CA -0.746 44.319 45.100 -0.058 0.000 0.814 147 G HN 0.279 nan 8.290 nan 0.000 0.495 148 K N -0.150 120.165 120.400 -0.142 0.000 2.324 148 K HA 0.759 5.079 4.320 -0.001 0.000 0.253 148 K C -1.077 175.347 176.600 -0.292 0.000 0.932 148 K CA -0.694 55.495 56.287 -0.164 0.000 0.799 148 K CB 2.773 35.203 32.500 -0.117 0.000 1.154 148 K HN 0.299 nan 8.250 nan 0.000 0.425 149 I N 1.780 122.116 120.570 -0.389 0.000 2.828 149 I HA 0.451 4.620 4.170 -0.001 0.000 0.302 149 I C -0.606 175.249 176.117 -0.437 0.000 1.101 149 I CA -0.877 60.005 61.300 -0.697 0.000 1.031 149 I CB 2.132 39.615 38.000 -0.861 0.000 1.231 149 I HN 0.622 nan 8.210 nan 0.000 0.427 150 R N 1.226 121.542 120.500 -0.307 0.000 2.637 150 R HA 0.631 4.970 4.340 -0.001 0.000 0.291 150 R C -0.167 176.207 176.300 0.123 0.000 0.963 150 R CA -0.515 55.562 56.100 -0.038 0.000 0.901 150 R CB 1.969 32.317 30.300 0.080 0.000 1.160 150 R HN 0.932 nan 8.270 nan 0.000 0.457 151 T N -0.913 113.732 114.554 0.151 0.000 2.918 151 T HA 0.095 4.445 4.350 -0.001 0.000 0.302 151 T C 0.267 175.095 174.700 0.213 0.000 1.045 151 T CA -0.913 61.349 62.100 0.269 0.000 1.114 151 T CB 0.719 69.720 68.868 0.221 0.000 0.965 151 T HN 0.589 nan 8.240 nan 0.000 0.540 152 D N 0.421 120.955 120.400 0.223 0.000 2.478 152 D HA 0.085 4.725 4.640 -0.001 0.000 0.274 152 D C 1.302 177.665 176.300 0.105 0.000 1.234 152 D CA -0.660 53.433 54.000 0.154 0.000 1.069 152 D CB 0.222 41.107 40.800 0.142 0.000 1.113 152 D HN 0.764 nan 8.370 nan 0.000 0.571 153 E N -0.990 119.256 120.200 0.078 0.000 2.409 153 E HA -0.160 4.190 4.350 -0.001 0.000 0.198 153 E C 0.200 176.831 176.600 0.051 0.000 1.024 153 E CA 0.542 56.977 56.400 0.058 0.000 0.861 153 E CB -0.396 29.331 29.700 0.046 0.000 0.788 153 E HN 0.277 nan 8.360 nan 0.000 0.521 154 N N 0.604 119.338 118.700 0.056 0.000 2.251 154 N HA 0.088 4.828 4.740 -0.001 0.000 0.217 154 N C 0.659 176.199 175.510 0.050 0.000 1.124 154 N CA 0.705 53.781 53.050 0.044 0.000 0.843 154 N CB 1.168 39.676 38.487 0.034 0.000 1.024 154 N HN 0.392 nan 8.380 nan 0.000 0.501 155 G N 1.300 110.143 108.800 0.072 0.000 2.160 155 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.251 155 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.251 155 G C 0.097 175.077 174.900 0.134 0.000 1.008 155 G CA 0.103 45.257 45.100 0.089 0.000 0.724 155 G HN 0.344 nan 8.290 nan 0.000 0.514 156 R N -1.023 119.567 120.500 0.149 0.000 2.873 156 R HA 0.828 5.168 4.340 -0.001 0.000 0.264 156 R C -0.211 176.278 176.300 0.315 0.000 1.026 156 R CA -0.526 55.654 56.100 0.134 0.000 1.002 156 R CB 1.308 31.639 30.300 0.051 0.000 1.174 156 R HN 0.537 nan 8.270 nan 0.000 0.488 157 F N -2.547 117.543 119.950 0.234 0.000 2.668 157 F HA 0.557 5.083 4.527 -0.001 0.000 0.309 157 F C -1.143 174.850 175.800 0.322 0.000 1.117 157 F CA -0.949 57.243 58.000 0.321 0.000 0.951 157 F CB 1.830 41.084 39.000 0.423 0.000 1.323 157 F HN 0.174 nan 8.300 nan 0.000 0.451 158 T N 3.151 118.003 114.554 0.497 0.000 2.807 158 T HA 0.658 5.007 4.350 -0.001 0.000 0.279 158 T C -1.668 173.395 174.700 0.604 0.000 0.993 158 T CA -0.416 61.931 62.100 0.413 0.000 0.970 158 T CB 1.507 70.511 68.868 0.227 0.000 0.950 158 T HN 0.740 nan 8.240 nan 0.000 0.441 159 L N 3.329 124.927 121.223 0.626 0.000 2.381 159 L HA 0.619 4.958 4.340 -0.001 0.000 0.274 159 L C -0.315 176.801 176.870 0.409 0.000 0.988 159 L CA -0.697 54.476 54.840 0.556 0.000 0.824 159 L CB 1.571 44.001 42.059 0.617 0.000 1.263 159 L HN 0.548 nan 8.230 nan 0.000 0.410 160 R N 3.230 123.907 120.500 0.295 0.000 2.297 160 R HA 0.678 5.018 4.340 -0.001 0.000 0.308 160 R C -0.592 175.840 176.300 0.221 0.000 1.029 160 R CA 0.187 56.422 56.100 0.224 0.000 0.929 160 R CB 1.188 31.574 30.300 0.143 0.000 1.046 160 R HN 0.872 nan 8.270 nan 0.000 0.461 161 T N 2.676 117.377 114.554 0.246 0.000 2.606 161 T HA 0.477 4.826 4.350 -0.001 0.000 0.289 161 T C -1.558 173.317 174.700 0.292 0.000 1.113 161 T CA -0.561 61.711 62.100 0.288 0.000 1.106 161 T CB 0.686 69.740 68.868 0.311 0.000 1.611 161 T HN 0.394 nan 8.240 nan 0.000 0.471 162 I N 1.225 121.997 120.570 0.337 0.000 2.689 162 I HA 0.562 4.731 4.170 -0.001 0.000 0.299 162 I C -0.473 175.679 176.117 0.059 0.000 1.059 162 I CA -0.765 60.659 61.300 0.206 0.000 1.055 162 I CB 2.287 40.445 38.000 0.263 0.000 1.243 162 I HN 0.437 nan 8.210 nan 0.000 0.425 163 V N 8.178 128.083 119.914 -0.015 0.000 2.493 163 V HA 0.132 4.252 4.120 -0.001 0.000 0.292 163 V C -1.872 174.078 176.094 -0.239 0.000 1.016 163 V CA -0.900 61.267 62.300 -0.221 0.000 1.097 163 V CB -0.293 31.272 31.823 -0.430 0.000 0.947 163 V HN 0.582 nan 8.190 nan 0.000 0.479 164 P HA 0.332 nan 4.420 nan 0.000 0.274 164 P C -0.454 176.763 177.300 -0.139 0.000 1.237 164 P CA -0.304 62.656 63.100 -0.234 0.000 0.793 164 P CB 1.075 32.648 31.700 -0.212 0.000 0.977 165 A N 3.180 125.949 122.820 -0.085 0.000 2.286 165 A HA 0.570 4.890 4.320 -0.001 0.000 0.286 165 A C -2.249 175.446 177.584 0.186 0.000 1.097 165 A CA -1.813 50.247 52.037 0.039 0.000 0.821 165 A CB -1.121 17.919 19.000 0.067 0.000 1.076 165 A HN 0.389 nan 8.150 nan 0.000 0.490 166 P HA 0.203 nan 4.420 nan 0.000 0.266 166 P C -1.197 176.445 177.300 0.570 0.000 1.193 166 P CA 0.846 64.207 63.100 0.435 0.000 0.770 166 P CB 0.046 32.047 31.700 0.502 0.000 0.836 167 Y N -1.430 119.115 120.300 0.409 0.000 2.462 167 Y HA 0.582 5.132 4.550 -0.001 0.000 0.346 167 Y C -0.235 175.639 175.900 -0.043 0.000 0.976 167 Y CA -1.628 56.613 58.100 0.235 0.000 1.044 167 Y CB 1.264 39.852 38.460 0.215 0.000 1.230 167 Y HN 0.267 nan 8.280 nan 0.000 0.455 168 E N 3.526 123.501 120.200 -0.375 0.000 2.259 168 E HA 0.293 4.643 4.350 -0.001 0.000 0.281 168 E C -0.536 175.896 176.600 -0.280 0.000 1.027 168 E CA -0.895 54.973 56.400 -0.886 0.000 0.838 168 E CB 0.699 29.606 29.700 -1.322 0.000 1.066 168 E HN 0.622 nan 8.360 nan 0.000 0.401 169 I N 6.404 126.824 120.570 -0.249 0.000 2.741 169 I HA -0.014 4.156 4.170 -0.001 0.000 0.288 169 I C -1.994 174.085 176.117 -0.063 0.000 1.192 169 I CA -2.318 58.948 61.300 -0.057 0.000 1.426 169 I CB -0.499 37.464 38.000 -0.061 0.000 1.367 169 I HN 0.418 nan 8.210 nan 0.000 0.563 170 P HA 0.013 nan 4.420 nan 0.000 0.258 170 P C 0.782 178.081 177.300 -0.001 0.000 1.172 170 P CA 0.418 63.522 63.100 0.006 0.000 0.762 170 P CB 0.308 32.034 31.700 0.044 0.000 0.764 171 K N 3.537 123.925 120.400 -0.019 0.000 2.283 171 K HA -0.164 4.156 4.320 -0.001 0.000 0.202 171 K C 1.157 177.770 176.600 0.021 0.000 1.048 171 K CA 1.894 58.181 56.287 -0.001 0.000 0.948 171 K CB -1.276 31.223 32.500 -0.002 0.000 0.742 171 K HN 0.677 nan 8.250 nan 0.000 0.458 172 N N -0.308 118.402 118.700 0.016 0.000 2.422 172 N HA 0.105 4.844 4.740 -0.001 0.000 0.181 172 N C 0.991 176.507 175.510 0.011 0.000 1.080 172 N CA 0.468 53.526 53.050 0.015 0.000 0.893 172 N CB -0.084 38.408 38.487 0.008 0.000 0.973 172 N HN 0.375 nan 8.380 nan 0.000 0.456 173 G N 0.253 109.063 108.800 0.016 0.000 2.511 173 G HA2 0.406 4.365 3.960 -0.001 0.000 0.316 173 G HA3 0.406 4.365 3.960 -0.001 0.000 0.316 173 G C -1.725 173.182 174.900 0.012 0.000 1.210 173 G CA -1.504 43.593 45.100 -0.005 0.000 0.969 173 G HN -0.106 nan 8.290 nan 0.000 0.492 174 P HA -0.099 nan 4.420 nan 0.000 0.216 174 P C 1.975 179.426 177.300 0.251 0.000 1.153 174 P CA 1.740 64.794 63.100 -0.077 0.000 0.858 174 P CB 0.101 31.439 31.700 -0.604 0.000 0.789 175 T N -1.208 113.460 114.554 0.191 0.000 2.777 175 T HA -0.066 4.283 4.350 -0.001 0.000 0.266 175 T C 2.041 176.942 174.700 0.334 0.000 1.040 175 T CA 1.686 64.032 62.100 0.410 0.000 1.141 175 T CB -1.278 67.805 68.868 0.359 0.000 0.868 175 T HN 0.186 nan 8.240 nan 0.000 0.444 176 G N 1.142 110.058 108.800 0.192 0.000 2.422 176 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.218 176 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.218 176 G C 1.809 176.787 174.900 0.129 0.000 1.146 176 G CA 0.913 46.088 45.100 0.125 0.000 0.769 176 G HN 0.574 nan 8.290 nan 0.000 0.547 177 A N 0.505 123.422 122.820 0.162 0.000 1.902 177 A HA 0.065 4.385 4.320 -0.001 0.000 0.217 177 A C 2.353 179.981 177.584 0.075 0.000 1.181 177 A CA 1.703 53.822 52.037 0.136 0.000 0.623 177 A CB -0.468 18.654 19.000 0.203 0.000 0.818 177 A HN 0.490 nan 8.150 nan 0.000 0.443 178 L N -0.223 121.075 121.223 0.125 0.000 2.017 178 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 178 L C 2.275 179.081 176.870 -0.107 0.000 1.073 178 L CA 1.804 56.557 54.840 -0.144 0.000 0.745 178 L CB -0.589 41.364 42.059 -0.176 0.000 0.894 178 L HN 0.380 nan 8.230 nan 0.000 0.432 179 L N -0.446 120.845 121.223 0.112 0.000 2.042 179 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 179 L C 2.661 179.544 176.870 0.022 0.000 1.076 179 L CA 1.396 56.340 54.840 0.173 0.000 0.749 179 L CB -0.871 41.341 42.059 0.255 0.000 0.893 179 L HN 0.440 nan 8.230 nan 0.000 0.432 180 A N -0.344 122.483 122.820 0.011 0.000 1.873 180 A HA -0.118 4.202 4.320 -0.001 0.000 0.215 180 A C 2.522 180.054 177.584 -0.087 0.000 1.186 180 A CA 1.489 53.521 52.037 -0.008 0.000 0.616 180 A CB -0.799 18.212 19.000 0.018 0.000 0.823 180 A HN 0.382 nan 8.150 nan 0.000 0.442 181 A N -0.256 122.481 122.820 -0.138 0.000 1.940 181 A HA 0.132 4.451 4.320 -0.001 0.000 0.219 181 A C 2.267 179.664 177.584 -0.312 0.000 1.176 181 A CA 2.066 53.983 52.037 -0.200 0.000 0.631 181 A CB -0.745 18.115 19.000 -0.232 0.000 0.814 181 A HN 1.129 nan 8.150 nan 0.000 0.446 182 A N -1.846 120.681 122.820 -0.489 0.000 2.251 182 A HA 0.429 4.749 4.320 -0.001 0.000 0.209 182 A C 1.703 178.875 177.584 -0.686 0.000 1.187 182 A CA 1.089 52.615 52.037 -0.852 0.000 0.823 182 A CB -0.928 16.987 19.000 -1.809 0.000 0.846 182 A HN 1.911 nan 8.150 nan 0.000 0.486 183 G N -1.754 106.875 108.800 -0.285 0.000 2.221 183 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.265 183 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.265 183 G C -0.358 174.648 174.900 0.177 0.000 1.041 183 G CA 0.352 45.429 45.100 -0.039 0.000 0.807 183 G HN 0.379 nan 8.290 nan 0.000 0.502 184 W N 1.318 122.645 121.300 0.046 0.000 2.520 184 W HA 0.519 5.178 4.660 -0.001 0.000 0.323 184 W C 1.020 177.570 176.519 0.051 0.000 1.062 184 W CA -1.713 55.648 57.345 0.026 0.000 1.215 184 W CB 0.400 29.864 29.460 0.006 0.000 1.340 184 W HN 0.422 nan 8.180 nan 0.000 0.516 185 H N 0.713 119.958 119.070 0.292 0.000 2.679 185 H HA 0.454 5.010 4.556 -0.001 0.000 0.369 185 H C -0.074 175.283 175.328 0.049 0.000 1.178 185 H CA 0.307 56.465 56.048 0.184 0.000 1.419 185 H CB 1.256 31.147 29.762 0.215 0.000 1.458 185 H HN 0.464 nan 8.280 nan 0.000 0.605 186 A N 3.348 126.259 122.820 0.153 0.000 2.610 186 A HA 0.161 4.481 4.320 -0.001 0.000 0.286 186 A C -0.915 176.443 177.584 -0.377 0.000 1.306 186 A CA -0.782 51.166 52.037 -0.148 0.000 0.942 186 A CB -0.423 18.447 19.000 -0.217 0.000 1.112 186 A HN 0.639 nan 8.150 nan 0.000 0.527 187 W N 0.619 121.814 121.300 -0.175 0.000 2.573 187 W HA 0.571 5.230 4.660 -0.001 0.000 0.326 187 W C 0.241 176.497 176.519 -0.438 0.000 1.049 187 W CA -0.627 56.343 57.345 -0.624 0.000 1.220 187 W CB 0.998 29.307 29.460 -1.918 0.000 1.373 187 W HN 0.032 nan 8.180 nan 0.000 0.507 188 R N 3.682 124.078 120.500 -0.173 0.000 2.428 188 R HA 0.376 4.715 4.340 -0.001 0.000 0.294 188 R C -2.235 174.137 176.300 0.120 0.000 1.000 188 R CA -1.828 54.199 56.100 -0.123 0.000 0.960 188 R CB 0.694 30.758 30.300 -0.393 0.000 1.076 188 R HN 0.164 nan 8.270 nan 0.000 0.475 189 P HA 0.002 nan 4.420 nan 0.000 0.270 189 P C -0.481 177.123 177.300 0.506 0.000 1.223 189 P CA -0.194 63.147 63.100 0.401 0.000 0.785 189 P CB 0.472 32.349 31.700 0.295 0.000 0.923 190 A N 2.476 125.576 122.820 0.468 0.000 2.498 190 A HA 0.312 4.631 4.320 -0.001 0.000 0.239 190 A C 0.589 178.503 177.584 0.550 0.000 1.068 190 A CA 0.386 52.690 52.037 0.445 0.000 0.766 190 A CB -0.578 18.615 19.000 0.322 0.000 1.003 190 A HN 0.881 nan 8.150 nan 0.000 0.497 191 H N -0.256 118.972 119.070 0.263 0.000 3.042 191 H HA 0.555 5.110 4.556 -0.001 0.000 0.346 191 H C -2.109 173.131 175.328 -0.146 0.000 1.294 191 H CA -1.123 54.876 56.048 -0.081 0.000 1.141 191 H CB 0.563 30.139 29.762 -0.310 0.000 1.872 191 H HN 0.497 nan 8.280 nan 0.000 0.541 192 L N 2.569 123.647 121.223 -0.242 0.000 2.322 192 L HA 0.369 4.709 4.340 -0.001 0.000 0.281 192 L C 0.067 176.592 176.870 -0.575 0.000 1.014 192 L CA -0.780 53.837 54.840 -0.372 0.000 0.815 192 L CB 1.588 43.490 42.059 -0.261 0.000 1.247 192 L HN 0.511 nan 8.230 nan 0.000 0.421 193 H N 1.567 120.145 119.070 -0.821 0.000 2.481 193 H HA 0.350 4.906 4.556 -0.001 0.000 0.339 193 H C -1.379 173.272 175.328 -1.128 0.000 1.131 193 H CA -0.074 55.331 56.048 -1.070 0.000 1.301 193 H CB 1.705 30.056 29.762 -2.351 0.000 1.476 193 H HN 0.482 nan 8.280 nan 0.000 0.529 194 W N 2.123 123.205 121.300 -0.363 0.000 3.129 194 W HA 0.464 5.124 4.660 -0.000 0.000 0.333 194 W C -0.836 175.668 176.519 -0.025 0.000 1.141 194 W CA -0.461 56.790 57.345 -0.156 0.000 1.224 194 W CB 1.101 30.447 29.460 -0.192 0.000 1.393 194 W HN 0.274 nan 8.180 nan 0.000 0.499 195 I N 4.343 125.086 120.570 0.288 0.000 2.389 195 I HA 0.468 4.637 4.170 -0.001 0.000 0.288 195 I C -0.536 175.617 176.117 0.060 0.000 0.999 195 I CA -0.795 60.583 61.300 0.130 0.000 1.129 195 I CB 0.996 38.996 38.000 0.000 0.000 1.288 195 I HN 0.242 nan 8.210 nan 0.000 0.444 196 I N 5.884 126.453 120.570 -0.002 0.000 2.466 196 I HA 0.746 4.916 4.170 -0.001 0.000 0.289 196 I C -0.294 175.804 176.117 -0.031 0.000 1.026 196 I CA -0.396 60.862 61.300 -0.070 0.000 1.078 196 I CB 1.982 39.857 38.000 -0.209 0.000 1.249 196 I HN 0.610 nan 8.210 nan 0.000 0.429 197 A N 6.097 128.902 122.820 -0.024 0.000 2.515 197 A HA 0.867 5.186 4.320 -0.001 0.000 0.298 197 A C -1.166 176.431 177.584 0.022 0.000 1.059 197 A CA -0.664 51.381 52.037 0.014 0.000 0.698 197 A CB 2.197 21.208 19.000 0.019 0.000 1.289 197 A HN 0.667 nan 8.150 nan 0.000 0.404 198 K N 1.299 121.746 120.400 0.078 0.000 2.550 198 K HA 0.374 4.694 4.320 -0.001 0.000 0.252 198 K C -1.022 175.710 176.600 0.219 0.000 0.943 198 K CA -0.518 55.839 56.287 0.117 0.000 0.806 198 K CB 1.825 34.356 32.500 0.051 0.000 1.289 198 K HN 0.756 nan 8.250 nan 0.000 0.435 199 E N 1.500 121.794 120.200 0.156 0.000 2.608 199 E HA 0.086 4.435 4.350 -0.001 0.000 0.259 199 E C 0.839 177.523 176.600 0.140 0.000 0.951 199 E CA 2.456 58.928 56.400 0.120 0.000 0.945 199 E CB 0.261 30.007 29.700 0.077 0.000 0.916 199 E HN 0.771 nan 8.360 nan 0.000 0.477 200 G N 2.852 111.657 108.800 0.010 0.000 2.195 200 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.246 200 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.246 200 G C -0.374 174.239 174.900 -0.479 0.000 0.984 200 G CA 0.309 45.283 45.100 -0.210 0.000 0.633 200 G HN 0.445 nan 8.290 nan 0.000 0.525 201 Y N 0.690 121.000 120.300 0.016 0.000 2.524 201 Y HA 0.603 5.152 4.550 -0.001 0.000 0.344 201 Y C 0.524 176.434 175.900 0.016 0.000 1.012 201 Y CA -1.085 57.026 58.100 0.018 0.000 1.068 201 Y CB 1.176 39.650 38.460 0.022 0.000 1.249 201 Y HN 0.105 nan 8.280 nan 0.000 0.468 202 E N 1.091 121.388 120.200 0.161 0.000 2.338 202 E HA 0.239 4.589 4.350 -0.001 0.000 0.272 202 E C -0.535 176.131 176.600 0.110 0.000 1.029 202 E CA -0.270 56.191 56.400 0.101 0.000 0.872 202 E CB 0.925 30.672 29.700 0.078 0.000 1.015 202 E HN 0.534 nan 8.360 nan 0.000 0.417 203 S N 1.694 117.439 115.700 0.075 0.000 2.600 203 S HA 0.249 4.718 4.470 -0.001 0.000 0.265 203 S C -0.330 174.303 174.600 0.054 0.000 1.325 203 S CA -0.571 57.663 58.200 0.056 0.000 1.002 203 S CB 0.505 63.724 63.200 0.033 0.000 0.921 203 S HN 0.321 nan 8.310 nan 0.000 0.554 204 L N 1.946 123.195 121.223 0.043 0.000 2.376 204 L HA 0.523 4.862 4.340 -0.001 0.000 0.275 204 L C -0.689 176.218 176.870 0.062 0.000 0.987 204 L CA 0.035 54.910 54.840 0.059 0.000 0.828 204 L CB 1.635 43.734 42.059 0.068 0.000 1.249 204 L HN 0.565 nan 8.230 nan 0.000 0.409 205 T N 3.767 118.369 114.554 0.080 0.000 2.758 205 T HA 0.683 5.033 4.350 -0.001 0.000 0.285 205 T C -0.332 174.442 174.700 0.124 0.000 0.981 205 T CA -0.188 61.976 62.100 0.106 0.000 0.965 205 T CB 1.148 70.073 68.868 0.095 0.000 0.927 205 T HN 0.796 nan 8.240 nan 0.000 0.448 206 T N 2.660 117.304 114.554 0.150 0.000 2.671 206 T HA 0.552 4.902 4.350 -0.001 0.000 0.300 206 T C -1.862 172.894 174.700 0.093 0.000 1.238 206 T CA -0.614 61.565 62.100 0.131 0.000 1.020 206 T CB 1.778 70.738 68.868 0.153 0.000 1.503 206 T HN 0.548 nan 8.240 nan 0.000 0.497 207 Q N 0.848 120.630 119.800 -0.030 0.000 2.389 207 Q HA 0.648 4.988 4.340 -0.001 0.000 0.277 207 Q C -1.450 174.304 176.000 -0.410 0.000 1.082 207 Q CA -0.798 54.834 55.803 -0.284 0.000 0.810 207 Q CB 2.767 31.169 28.738 -0.561 0.000 1.374 207 Q HN 0.502 nan 8.270 nan 0.000 0.422 208 L N 1.933 122.885 121.223 -0.452 0.000 2.365 208 L HA 0.601 4.940 4.340 -0.001 0.000 0.273 208 L C -1.170 175.246 176.870 -0.756 0.000 1.000 208 L CA -0.780 53.746 54.840 -0.524 0.000 0.819 208 L CB 1.056 42.940 42.059 -0.293 0.000 1.284 208 L HN 0.609 nan 8.230 nan 0.000 0.418 209 Y N 0.863 120.980 120.300 -0.305 0.000 2.650 209 Y HA 0.584 5.133 4.550 -0.001 0.000 0.331 209 Y C -0.649 174.971 175.900 -0.466 0.000 1.082 209 Y CA -0.668 57.264 58.100 -0.279 0.000 1.171 209 Y CB 1.605 40.019 38.460 -0.076 0.000 1.326 209 Y HN 0.208 nan 8.280 nan 0.000 0.513 210 F N 0.233 120.305 119.950 0.204 0.000 2.449 210 F HA 0.253 4.780 4.527 -0.001 0.000 0.342 210 F C 1.117 176.950 175.800 0.056 0.000 1.127 210 F CA -0.963 57.090 58.000 0.090 0.000 0.975 210 F CB 1.580 40.599 39.000 0.032 0.000 1.146 210 F HN 0.619 nan 8.300 nan 0.000 0.444 211 E N 0.706 121.010 120.200 0.173 0.000 2.209 211 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 211 E C 0.171 176.802 176.600 0.053 0.000 0.993 211 E CA 1.828 58.282 56.400 0.089 0.000 0.819 211 E CB -0.351 29.383 29.700 0.057 0.000 0.745 211 E HN 0.694 nan 8.360 nan 0.000 0.477 212 N N 0.716 119.446 118.700 0.049 0.000 2.273 212 N HA 0.183 4.922 4.740 -0.001 0.000 0.231 212 N C 0.211 175.706 175.510 -0.025 0.000 1.134 212 N CA 0.220 53.267 53.050 -0.005 0.000 0.856 212 N CB 1.015 39.489 38.487 -0.021 0.000 1.068 212 N HN 0.188 nan 8.380 nan 0.000 0.510 213 G N -0.066 108.754 108.800 0.033 0.000 2.483 213 G HA2 0.097 4.057 3.960 -0.001 0.000 0.248 213 G HA3 0.097 4.057 3.960 -0.001 0.000 0.248 213 G C -0.158 174.707 174.900 -0.059 0.000 1.248 213 G CA -0.476 44.637 45.100 0.022 0.000 0.838 213 G HN 0.215 nan 8.290 nan 0.000 0.566 214 Q N -0.208 119.495 119.800 -0.161 0.000 2.333 214 Q HA -0.023 4.316 4.340 -0.001 0.000 0.299 214 Q C -0.085 175.780 176.000 -0.224 0.000 1.067 214 Q CA 1.066 56.607 55.803 -0.437 0.000 0.943 214 Q CB 0.318 28.684 28.738 -0.620 0.000 1.233 214 Q HN 0.753 nan 8.270 nan 0.000 0.401 215 W N -1.473 119.756 121.300 -0.118 0.000 1.828 215 W HA -0.299 4.361 4.660 -0.001 0.000 0.253 215 W C 1.639 178.123 176.519 -0.060 0.000 1.019 215 W CA 0.620 57.914 57.345 -0.085 0.000 0.447 215 W CB -2.345 27.088 29.460 -0.045 0.000 2.033 215 W HN 0.809 nan 8.180 nan 0.000 1.268 216 T N -2.848 111.751 114.554 0.076 0.000 2.929 216 T HA 0.038 4.388 4.350 -0.001 0.000 0.271 216 T C 1.674 176.336 174.700 -0.063 0.000 1.085 216 T CA 1.440 63.523 62.100 -0.028 0.000 1.125 216 T CB -0.525 68.320 68.868 -0.039 0.000 0.874 216 T HN 0.451 nan 8.240 nan 0.000 0.494 217 G N 0.785 109.575 108.800 -0.017 0.000 3.088 217 G HA2 0.329 4.288 3.960 -0.001 0.000 0.217 217 G HA3 0.329 4.288 3.960 -0.001 0.000 0.217 217 G C 0.594 175.512 174.900 0.030 0.000 1.159 217 G CA 0.161 45.248 45.100 -0.021 0.000 0.760 217 G HN 0.739 nan 8.290 nan 0.000 0.550 218 S N -0.006 115.770 115.700 0.126 0.000 2.593 218 S HA 0.182 4.651 4.470 -0.001 0.000 0.178 218 S C -1.145 173.627 174.600 0.287 0.000 1.114 218 S CA -0.763 57.572 58.200 0.224 0.000 1.199 218 S CB 0.556 64.017 63.200 0.434 0.000 1.564 218 S HN 0.027 nan 8.310 nan 0.000 0.407 219 D N 1.476 121.914 120.400 0.063 0.000 2.401 219 D HA 0.088 4.727 4.640 -0.001 0.000 0.254 219 D C 1.300 177.510 176.300 -0.151 0.000 1.192 219 D CA 0.026 54.016 54.000 -0.018 0.000 0.885 219 D CB 1.528 42.233 40.800 -0.159 0.000 1.147 219 D HN 0.122 nan 8.370 nan 0.000 0.478 220 V N 4.334 124.139 119.914 -0.181 0.000 2.453 220 V HA -0.260 3.860 4.120 -0.001 0.000 0.252 220 V C 1.846 177.686 176.094 -0.423 0.000 1.068 220 V CA 2.660 64.739 62.300 -0.368 0.000 1.070 220 V CB -0.492 31.120 31.823 -0.351 0.000 0.664 220 V HN 0.733 nan 8.190 nan 0.000 0.461 221 A N -0.942 121.671 122.820 -0.344 0.000 2.251 221 A HA 0.127 4.447 4.320 -0.001 0.000 0.209 221 A C 0.914 178.289 177.584 -0.349 0.000 1.187 221 A CA 0.596 52.434 52.037 -0.332 0.000 0.823 221 A CB -0.776 18.086 19.000 -0.230 0.000 0.846 221 A HN 0.795 nan 8.150 nan 0.000 0.486 222 N N -1.899 116.563 118.700 -0.397 0.000 2.716 222 N HA -0.235 4.504 4.740 -0.001 0.000 0.250 222 N C 0.488 175.804 175.510 -0.323 0.000 1.033 222 N CA 0.578 53.348 53.050 -0.467 0.000 0.727 222 N CB -0.752 37.206 38.487 -0.881 0.000 0.950 222 N HN 0.621 nan 8.380 nan 0.000 0.541 223 A N -0.946 121.751 122.820 -0.204 0.000 2.503 223 A HA 0.365 4.685 4.320 -0.001 0.000 0.263 223 A C 0.524 178.063 177.584 -0.075 0.000 1.258 223 A CA -0.135 51.861 52.037 -0.069 0.000 0.936 223 A CB 0.755 19.761 19.000 0.009 0.000 1.070 223 A HN 0.119 nan 8.150 nan 0.000 0.522 224 V N 1.326 121.073 119.914 -0.278 0.000 2.546 224 V HA 0.287 4.407 4.120 -0.001 0.000 0.284 224 V C 0.038 176.034 176.094 -0.163 0.000 1.050 224 V CA 0.015 62.041 62.300 -0.456 0.000 0.981 224 V CB 1.178 32.619 31.823 -0.636 0.000 0.990 224 V HN 0.450 nan 8.190 nan 0.000 0.474 225 K N 5.464 125.838 120.400 -0.043 0.000 2.435 225 K HA 0.443 4.763 4.320 -0.001 0.000 0.251 225 K C -2.043 174.570 176.600 0.023 0.000 0.954 225 K CA -1.695 54.594 56.287 0.005 0.000 0.820 225 K CB 2.339 34.870 32.500 0.051 0.000 1.292 225 K HN 0.227 nan 8.250 nan 0.000 0.436 226 P HA -0.146 nan 4.420 nan 0.000 0.218 226 P C 0.217 177.545 177.300 0.047 0.000 1.149 226 P CA 1.391 64.502 63.100 0.018 0.000 0.817 226 P CB 0.329 32.033 31.700 0.007 0.000 0.785 227 E N -0.465 119.773 120.200 0.064 0.000 2.478 227 E HA -0.002 4.348 4.350 -0.001 0.000 0.198 227 E C 1.528 178.214 176.600 0.144 0.000 1.046 227 E CA 0.558 57.014 56.400 0.093 0.000 0.870 227 E CB -0.651 29.105 29.700 0.094 0.000 0.818 227 E HN 0.325 nan 8.360 nan 0.000 0.527 228 L N 0.068 121.362 121.223 0.118 0.000 2.728 228 L HA 0.258 4.598 4.340 -0.001 0.000 0.238 228 L C -0.110 176.805 176.870 0.076 0.000 1.143 228 L CA -0.255 54.632 54.840 0.078 0.000 0.937 228 L CB 0.256 42.416 42.059 0.169 0.000 1.225 228 L HN 0.032 nan 8.230 nan 0.000 0.507 229 L N 1.312 122.588 121.223 0.089 0.000 2.276 229 L HA 0.389 4.728 4.340 -0.001 0.000 0.286 229 L C -0.319 176.567 176.870 0.027 0.000 1.061 229 L CA -0.157 54.724 54.840 0.067 0.000 0.807 229 L CB 1.380 43.475 42.059 0.061 0.000 1.177 229 L HN 0.045 nan 8.230 nan 0.000 0.429 230 L N 2.481 123.688 121.223 -0.027 0.000 2.360 230 L HA 0.518 4.857 4.340 -0.001 0.000 0.271 230 L C 0.306 177.213 176.870 0.061 0.000 1.057 230 L CA -0.443 54.390 54.840 -0.013 0.000 0.803 230 L CB 1.853 43.851 42.059 -0.101 0.000 1.207 230 L HN 0.644 nan 8.230 nan 0.000 0.445 231 S N 1.978 117.714 115.700 0.059 0.000 2.509 231 S HA 0.721 5.190 4.470 -0.001 0.000 0.297 231 S C -0.818 173.848 174.600 0.111 0.000 1.118 231 S CA -0.814 57.434 58.200 0.079 0.000 1.074 231 S CB 1.797 65.023 63.200 0.043 0.000 1.038 231 S HN 0.294 nan 8.310 nan 0.000 0.498 232 L N 2.641 123.945 121.223 0.136 0.000 2.313 232 L HA 0.544 4.883 4.340 -0.001 0.000 0.283 232 L C -0.773 176.214 176.870 0.194 0.000 1.013 232 L CA -0.186 54.764 54.840 0.183 0.000 0.816 232 L CB 1.479 43.614 42.059 0.127 0.000 1.236 232 L HN 0.713 nan 8.230 nan 0.000 0.419 233 D N 3.074 123.592 120.400 0.197 0.000 2.232 233 D HA 0.220 4.860 4.640 -0.001 0.000 0.242 233 D C -0.101 176.287 176.300 0.147 0.000 1.093 233 D CA -0.248 53.832 54.000 0.133 0.000 0.845 233 D CB 1.622 42.456 40.800 0.058 0.000 1.124 233 D HN 0.233 nan 8.370 nan 0.000 0.467 234 K N 3.246 123.683 120.400 0.061 0.000 2.285 234 K HA 0.259 4.578 4.320 -0.001 0.000 0.286 234 K C -0.625 175.797 176.600 -0.296 0.000 1.072 234 K CA -0.508 55.643 56.287 -0.226 0.000 0.913 234 K CB 0.501 32.918 32.500 -0.138 0.000 1.067 234 K HN 0.329 nan 8.250 nan 0.000 0.479 235 I N 4.566 124.836 120.570 -0.501 0.000 2.354 235 I HA 0.204 4.373 4.170 -0.001 0.000 0.292 235 I C 0.286 176.147 176.117 -0.427 0.000 0.989 235 I CA -0.665 60.351 61.300 -0.473 0.000 1.188 235 I CB 1.421 38.994 38.000 -0.711 0.000 1.342 235 I HN 0.583 nan 8.210 nan 0.000 0.457 236 E N 4.835 124.891 120.200 -0.240 0.000 2.301 236 E HA 0.720 5.070 4.350 -0.001 0.000 0.275 236 E C -0.359 176.182 176.600 -0.098 0.000 1.030 236 E CA -0.329 55.976 56.400 -0.157 0.000 0.852 236 E CB 2.387 32.025 29.700 -0.104 0.000 1.060 236 E HN 0.739 nan 8.360 nan 0.000 0.401 241 P HA 0.458 nan 4.420 nan 0.000 0.293 241 P C -1.113 176.068 177.300 -0.199 0.000 1.291 241 P CA -0.333 62.645 63.100 -0.204 0.000 0.867 241 P CB 1.666 33.206 31.700 -0.267 0.000 1.074 242 H N -0.429 118.433 119.070 -0.346 0.000 2.941 242 H HA 0.574 5.129 4.556 -0.001 0.000 0.344 242 H C -1.590 173.421 175.328 -0.528 0.000 1.235 242 H CA -0.870 54.990 56.048 -0.313 0.000 1.149 242 H CB 0.757 30.480 29.762 -0.065 0.000 1.885 242 H HN 0.175 nan 8.280 nan 0.000 0.558 243 F N -0.121 119.962 119.950 0.221 0.000 2.538 243 F HA 0.425 4.951 4.527 -0.001 0.000 0.325 243 F C 0.239 176.193 175.800 0.258 0.000 1.066 243 F CA -0.719 57.362 58.000 0.135 0.000 0.946 243 F CB 2.405 41.459 39.000 0.089 0.000 1.199 243 F HN 0.627 nan 8.300 nan 0.000 0.473 244 E N 0.503 120.914 120.200 0.350 0.000 2.293 244 E HA 0.622 4.971 4.350 -0.001 0.000 0.270 244 E C -1.399 175.311 176.600 0.184 0.000 0.879 244 E CA -0.461 56.093 56.400 0.257 0.000 0.756 244 E CB 2.290 32.092 29.700 0.171 0.000 1.208 244 E HN 0.665 nan 8.360 nan 0.000 0.428 245 T N 1.048 115.662 114.554 0.100 0.000 2.792 245 T HA 0.587 4.937 4.350 -0.001 0.000 0.303 245 T C -1.522 173.013 174.700 -0.276 0.000 1.310 245 T CA -0.422 61.658 62.100 -0.033 0.000 1.007 245 T CB 1.692 70.592 68.868 0.052 0.000 1.335 245 T HN 0.307 nan 8.240 nan 0.000 0.504 246 S N 0.772 116.265 115.700 -0.344 0.000 2.546 246 S HA 0.801 5.271 4.470 -0.001 0.000 0.274 246 S C -2.108 172.244 174.600 -0.414 0.000 1.121 246 S CA -0.550 57.398 58.200 -0.421 0.000 0.887 246 S CB 1.645 64.702 63.200 -0.239 0.000 1.094 246 S HN 0.644 nan 8.310 nan 0.000 0.474 247 Y N 1.361 121.281 120.300 -0.633 0.000 2.552 247 Y HA 0.519 5.068 4.550 -0.001 0.000 0.337 247 Y C -1.257 174.321 175.900 -0.536 0.000 1.094 247 Y CA -0.679 57.078 58.100 -0.572 0.000 1.028 247 Y CB 1.313 39.384 38.460 -0.649 0.000 1.321 247 Y HN 0.596 nan 8.280 nan 0.000 0.456 248 K N 5.616 125.323 120.400 -1.155 0.000 2.413 248 K HA 0.519 4.838 4.320 -0.001 0.000 0.257 248 K C -1.948 174.193 176.600 -0.764 0.000 0.946 248 K CA -0.380 55.490 56.287 -0.696 0.000 0.823 248 K CB 0.689 32.924 32.500 -0.440 0.000 1.109 248 K HN 0.519 nan 8.250 nan 0.000 0.427 249 F N 1.313 121.173 119.950 -0.150 0.000 2.399 249 F HA 0.369 4.896 4.527 -0.001 0.000 0.328 249 F C 0.547 176.317 175.800 -0.051 0.000 1.084 249 F CA -0.484 57.508 58.000 -0.014 0.000 1.053 249 F CB 2.106 41.133 39.000 0.046 0.000 1.209 249 F HN 0.302 nan 8.300 nan 0.000 0.502 250 T N 3.548 118.203 114.554 0.168 0.000 2.841 250 T HA 0.627 4.976 4.350 -0.001 0.000 0.283 250 T C -0.649 174.106 174.700 0.092 0.000 1.000 250 T CA -0.650 61.500 62.100 0.084 0.000 0.977 250 T CB 1.117 70.011 68.868 0.044 0.000 0.979 250 T HN 0.303 nan 8.240 nan 0.000 0.446 251 L N 1.935 123.187 121.223 0.048 0.000 2.334 251 L HA 0.787 5.127 4.340 -0.001 0.000 0.276 251 L C 0.732 177.707 176.870 0.176 0.000 1.014 251 L CA -1.036 53.851 54.840 0.078 0.000 0.815 251 L CB 1.777 43.822 42.059 -0.024 0.000 1.268 251 L HN 0.748 nan 8.230 nan 0.000 0.428 252 G N 1.149 110.082 108.800 0.221 0.000 2.400 252 G HA2 0.407 4.366 3.960 -0.001 0.000 0.333 252 G HA3 0.407 4.366 3.960 -0.001 0.000 0.333 252 G C -0.754 174.302 174.900 0.260 0.000 1.143 252 G CA -0.614 44.622 45.100 0.226 0.000 0.914 252 G HN 0.496 nan 8.290 nan 0.000 0.480 253 K N 0.614 121.087 120.400 0.122 0.000 2.485 253 K HA 0.115 4.434 4.320 -0.001 0.000 0.277 253 K C 0.797 177.340 176.600 -0.095 0.000 0.990 253 K CA -0.288 55.898 56.287 -0.168 0.000 0.994 253 K CB 0.981 33.366 32.500 -0.192 0.000 0.906 253 K HN 0.194 nan 8.250 nan 0.000 0.488 254 V N 0.000 119.821 119.914 -0.154 0.000 2.409 254 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 254 V CA 0.000 62.251 62.300 -0.081 0.000 1.235 254 V CB 0.000 31.769 31.823 -0.090 0.000 1.184 254 V HN 0.000 nan 8.190 nan 0.000 0.556