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 2fel_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLSPFEHPFL SGLFGDSEII ELFSAKADID AMIRFETALA QAEAEASIFA DATA SEQUENCE DDEAEAIVSG LSEFAADMSA LRHGVAKDGV VVPELIRQMR AAVAGQAADK DATA SEQUENCE VHFGATSQDV IDTSLMLRLK MAAEIIATRL GHLIDTLGDL ASRDGHKPLT DATA SEQUENCE GYTRMQAAIG ITVADRAAGW IAPLERHLLR LETFAQNGFA LQFGGAAGTL DATA SEQUENCE EKLGDNAGAV RADLAKRLGL ADRPQWHNQR DGIAEFANLL SLVTGTLGKF DATA SEQUENCE GQDIALMAEI GSEIRLSXXX XXXXXXXXXN PVNAETLVTL ARFNAVQISA DATA SEQUENCE LHQSLVQEQE RSGAGWMLEW LTLPQMVTAT GTSLLVAERL AAQIDRLGA 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 0.000 174.566 174.600 -0.057 0.000 1.055 2 S CA 0.000 58.095 58.200 -0.176 0.000 1.107 2 S CB 0.000 63.043 63.200 -0.262 0.000 0.593 3 L N 2.308 123.506 121.223 -0.042 0.000 2.156 3 L HA 0.174 4.517 4.340 0.005 0.000 0.208 3 L C 1.395 178.233 176.870 -0.054 0.000 1.095 3 L CA 0.951 55.773 54.840 -0.031 0.000 0.770 3 L CB -0.241 41.806 42.059 -0.020 0.000 0.914 3 L HN 0.658 nan 8.230 nan 0.000 0.439 4 S N -0.918 114.749 115.700 -0.055 0.000 2.449 4 S HA 0.338 4.810 4.470 0.005 0.000 0.310 4 S C -1.852 172.647 174.600 -0.168 0.000 1.096 4 S CA -1.574 56.545 58.200 -0.135 0.000 1.095 4 S CB 1.519 64.704 63.200 -0.024 0.000 1.007 4 S HN -0.171 nan 8.310 nan 0.000 0.474 5 P HA -0.028 nan 4.420 nan 0.000 0.223 5 P C 0.686 177.860 177.300 -0.210 0.000 1.144 5 P CA 1.058 63.927 63.100 -0.384 0.000 0.783 5 P CB -0.050 31.171 31.700 -0.798 0.000 0.771 6 F N 0.169 120.043 119.950 -0.127 0.000 2.171 6 F HA -0.130 4.400 4.527 0.005 0.000 0.300 6 F C 1.859 177.675 175.800 0.026 0.000 1.090 6 F CA 1.060 59.050 58.000 -0.017 0.000 1.293 6 F CB -0.472 38.488 39.000 -0.067 0.000 1.013 6 F HN 0.009 nan 8.300 nan 0.000 0.486 7 E N -1.877 118.424 120.200 0.169 0.000 2.498 7 E HA -0.010 4.343 4.350 0.005 0.000 0.203 7 E C 0.286 176.912 176.600 0.043 0.000 1.013 7 E CA -0.183 56.275 56.400 0.097 0.000 0.927 7 E CB 0.043 29.780 29.700 0.061 0.000 1.012 7 E HN 0.250 nan 8.360 nan 0.000 0.482 8 H N 1.908 120.941 119.070 -0.062 0.000 2.848 8 H HA 0.027 4.586 4.556 0.005 0.000 0.341 8 H C -1.728 173.515 175.328 -0.141 0.000 1.060 8 H CA -1.515 54.436 56.048 -0.162 0.000 1.444 8 H CB 1.317 30.930 29.762 -0.248 0.000 1.446 8 H HN -0.125 nan 8.280 nan 0.000 0.583 9 P HA -0.168 nan 4.420 nan 0.000 0.218 9 P C 0.735 178.126 177.300 0.152 0.000 1.146 9 P CA 1.480 64.536 63.100 -0.074 0.000 0.813 9 P CB -0.038 31.564 31.700 -0.162 0.000 0.778 10 F N -3.472 116.689 119.950 0.351 0.000 2.592 10 F HA 0.298 4.828 4.527 0.004 0.000 0.280 10 F C 1.680 177.565 175.800 0.141 0.000 1.083 10 F CA 0.030 58.157 58.000 0.211 0.000 1.365 10 F CB -1.347 37.737 39.000 0.140 0.000 1.100 10 F HN -0.331 nan 8.300 nan 0.000 0.633 11 L N 1.486 122.820 121.223 0.185 0.000 2.362 11 L HA -0.088 4.254 4.340 0.005 0.000 0.219 11 L C 2.460 179.451 176.870 0.201 0.000 1.134 11 L CA 1.251 56.159 54.840 0.114 0.000 0.807 11 L CB -0.790 41.155 42.059 -0.190 0.000 0.927 11 L HN 0.471 nan 8.230 nan 0.000 0.447 12 S N -0.472 115.344 115.700 0.194 0.000 2.507 12 S HA -0.069 4.404 4.470 0.005 0.000 0.235 12 S C 2.014 176.696 174.600 0.137 0.000 0.988 12 S CA 0.631 58.942 58.200 0.185 0.000 0.944 12 S CB -0.529 62.764 63.200 0.155 0.000 0.762 12 S HN 0.435 nan 8.310 nan 0.000 0.526 13 G N 1.277 110.152 108.800 0.125 0.000 2.448 13 G HA2 -0.058 3.905 3.960 0.005 0.000 0.219 13 G HA3 -0.058 3.905 3.960 0.005 0.000 0.219 13 G C 1.255 176.162 174.900 0.011 0.000 1.127 13 G CA 1.078 46.221 45.100 0.072 0.000 0.766 13 G HN 0.527 nan 8.290 nan 0.000 0.552 14 L N -2.042 119.166 121.223 -0.025 0.000 2.433 14 L HA 0.522 4.864 4.340 0.005 0.000 0.200 14 L C 1.746 178.467 176.870 -0.248 0.000 1.059 14 L CA 0.804 55.518 54.840 -0.210 0.000 0.835 14 L CB -0.127 41.694 42.059 -0.396 0.000 1.076 14 L HN 0.118 nan 8.230 nan 0.000 0.481 15 F N 0.407 120.372 119.950 0.025 0.000 2.727 15 F HA 0.401 4.930 4.527 0.005 0.000 0.302 15 F C 1.509 177.434 175.800 0.209 0.000 1.097 15 F CA -0.035 58.014 58.000 0.082 0.000 1.330 15 F CB -0.272 38.667 39.000 -0.102 0.000 1.084 15 F HN 0.138 nan 8.300 nan 0.000 0.578 16 G N 0.037 108.994 108.800 0.261 0.000 2.527 16 G HA2 0.258 4.221 3.960 0.005 0.000 0.248 16 G HA3 0.258 4.221 3.960 0.005 0.000 0.248 16 G C -0.921 174.074 174.900 0.159 0.000 1.231 16 G CA 0.076 45.302 45.100 0.210 0.000 0.838 16 G HN 0.122 nan 8.290 nan 0.000 0.570 17 D N -0.163 120.311 120.400 0.123 0.000 2.826 17 D HA 0.052 4.694 4.640 0.005 0.000 0.239 17 D C 1.466 177.804 176.300 0.063 0.000 1.329 17 D CA 0.013 54.057 54.000 0.074 0.000 0.854 17 D CB 0.257 41.084 40.800 0.044 0.000 1.494 17 D HN 0.285 nan 8.370 nan 0.000 0.540 18 S N 0.985 116.720 115.700 0.059 0.000 2.399 18 S HA -0.183 4.290 4.470 0.005 0.000 0.231 18 S C 1.641 176.266 174.600 0.041 0.000 1.022 18 S CA 1.101 59.332 58.200 0.051 0.000 0.983 18 S CB 0.030 63.255 63.200 0.042 0.000 0.803 18 S HN 0.515 nan 8.310 nan 0.000 0.480 19 E N 0.857 121.076 120.200 0.031 0.000 2.051 19 E HA -0.119 4.234 4.350 0.005 0.000 0.192 19 E C 1.945 178.560 176.600 0.025 0.000 0.991 19 E CA 1.383 57.795 56.400 0.019 0.000 0.799 19 E CB -0.114 29.593 29.700 0.011 0.000 0.748 19 E HN 0.491 nan 8.360 nan 0.000 0.449 20 I N 1.104 121.702 120.570 0.047 0.000 2.286 20 I HA -0.210 3.962 4.170 0.005 0.000 0.245 20 I C 2.453 178.666 176.117 0.160 0.000 1.104 20 I CA 0.949 62.299 61.300 0.085 0.000 1.397 20 I CB -0.660 37.396 38.000 0.093 0.000 1.072 20 I HN 0.262 nan 8.210 nan 0.000 0.417 21 I N 0.811 121.465 120.570 0.141 0.000 2.286 21 I HA -0.278 3.895 4.170 0.005 0.000 0.248 21 I C 2.474 178.692 176.117 0.168 0.000 1.115 21 I CA 1.105 62.522 61.300 0.195 0.000 1.392 21 I CB -0.314 37.755 38.000 0.114 0.000 1.065 21 I HN 0.171 nan 8.210 nan 0.000 0.418 22 E N 1.261 121.504 120.200 0.073 0.000 2.209 22 E HA -0.214 4.139 4.350 0.005 0.000 0.196 22 E C 1.872 178.451 176.600 -0.036 0.000 0.993 22 E CA 1.291 57.705 56.400 0.023 0.000 0.819 22 E CB -0.151 29.550 29.700 0.002 0.000 0.745 22 E HN 0.222 nan 8.360 nan 0.000 0.477 23 L N -0.340 120.815 121.223 -0.113 0.000 2.456 23 L HA -0.010 4.332 4.340 0.005 0.000 0.224 23 L C 1.020 177.564 176.870 -0.543 0.000 1.148 23 L CA 1.207 55.839 54.840 -0.346 0.000 0.825 23 L CB -0.594 41.167 42.059 -0.496 0.000 0.937 23 L HN 0.180 nan 8.230 nan 0.000 0.450 24 F N -1.701 118.243 119.950 -0.009 0.000 2.661 24 F HA 0.211 4.742 4.527 0.005 0.000 0.306 24 F C 1.512 177.296 175.800 -0.026 0.000 1.094 24 F CA -0.583 57.408 58.000 -0.014 0.000 1.254 24 F CB -0.433 38.564 39.000 -0.005 0.000 1.040 24 F HN -0.074 nan 8.300 nan 0.000 0.562 25 S N 0.377 116.123 115.700 0.076 0.000 2.584 25 S HA 0.406 4.879 4.470 0.005 0.000 0.270 25 S C 1.521 176.124 174.600 0.005 0.000 1.346 25 S CA -0.166 58.056 58.200 0.036 0.000 1.018 25 S CB 1.535 64.743 63.200 0.013 0.000 0.899 25 S HN 0.222 nan 8.310 nan 0.000 0.542 26 A N 1.760 124.576 122.820 -0.007 0.000 1.933 26 A HA -0.092 4.231 4.320 0.005 0.000 0.218 26 A C 2.173 179.744 177.584 -0.020 0.000 1.175 26 A CA 1.598 53.621 52.037 -0.024 0.000 0.628 26 A CB -0.790 18.191 19.000 -0.032 0.000 0.814 26 A HN 0.925 nan 8.150 nan 0.000 0.444 27 K N -0.201 120.189 120.400 -0.017 0.000 2.057 27 K HA -0.111 4.212 4.320 0.005 0.000 0.207 27 K C 2.150 178.741 176.600 -0.014 0.000 1.049 27 K CA 1.288 57.567 56.287 -0.014 0.000 0.931 27 K CB -0.313 32.177 32.500 -0.017 0.000 0.714 27 K HN 0.372 nan 8.250 nan 0.000 0.440 28 A N 1.319 124.122 122.820 -0.028 0.000 1.930 28 A HA -0.180 4.143 4.320 0.005 0.000 0.217 28 A C 1.850 179.407 177.584 -0.046 0.000 1.175 28 A CA 1.878 53.887 52.037 -0.046 0.000 0.627 28 A CB -0.587 18.365 19.000 -0.081 0.000 0.815 28 A HN 0.491 nan 8.150 nan 0.000 0.443 29 D N 0.239 120.613 120.400 -0.044 0.000 2.097 29 D HA -0.135 4.507 4.640 0.005 0.000 0.195 29 D C 1.730 178.021 176.300 -0.015 0.000 0.989 29 D CA 1.462 55.437 54.000 -0.042 0.000 0.827 29 D CB -0.285 40.483 40.800 -0.054 0.000 0.966 29 D HN 0.453 nan 8.370 nan 0.000 0.456 30 I N 0.638 121.210 120.570 0.003 0.000 2.226 30 I HA -0.238 3.935 4.170 0.005 0.000 0.245 30 I C 1.751 177.909 176.117 0.068 0.000 1.100 30 I CA 1.181 62.509 61.300 0.046 0.000 1.374 30 I CB -0.191 37.853 38.000 0.073 0.000 1.057 30 I HN -0.035 nan 8.210 nan 0.000 0.413 31 D N 0.882 121.311 120.400 0.047 0.000 2.218 31 D HA -0.131 4.512 4.640 0.005 0.000 0.204 31 D C 2.176 178.500 176.300 0.041 0.000 0.976 31 D CA 1.402 55.431 54.000 0.048 0.000 0.853 31 D CB -0.097 40.716 40.800 0.022 0.000 0.939 31 D HN 0.383 nan 8.370 nan 0.000 0.481 32 A N 0.118 122.954 122.820 0.026 0.000 1.970 32 A HA -0.011 4.311 4.320 0.005 0.000 0.216 32 A C 2.186 179.815 177.584 0.075 0.000 1.170 32 A CA 0.608 52.665 52.037 0.034 0.000 0.645 32 A CB -0.298 18.705 19.000 0.005 0.000 0.816 32 A HN 0.103 nan 8.150 nan 0.000 0.447 33 M N -0.749 118.889 119.600 0.063 0.000 2.200 33 M HA -0.008 4.475 4.480 0.005 0.000 0.265 33 M C 1.992 178.365 176.300 0.122 0.000 1.066 33 M CA 1.193 56.542 55.300 0.082 0.000 1.127 33 M CB -0.436 32.178 32.600 0.023 0.000 1.379 33 M HN 0.379 nan 8.290 nan 0.000 0.420 34 I N -0.150 120.469 120.570 0.081 0.000 2.179 34 I HA -0.316 3.857 4.170 0.005 0.000 0.242 34 I C 2.631 178.790 176.117 0.070 0.000 1.088 34 I CA 1.354 62.688 61.300 0.057 0.000 1.357 34 I CB -0.374 37.672 38.000 0.076 0.000 1.051 34 I HN 0.260 nan 8.210 nan 0.000 0.409 35 R N -0.070 120.478 120.500 0.079 0.000 2.091 35 R HA -0.220 4.123 4.340 0.005 0.000 0.238 35 R C 2.367 178.709 176.300 0.071 0.000 1.136 35 R CA 1.841 57.977 56.100 0.061 0.000 0.959 35 R CB -0.647 29.684 30.300 0.053 0.000 0.856 35 R HN 0.299 nan 8.270 nan 0.000 0.437 36 F N 2.386 122.335 119.950 -0.001 0.000 2.069 36 F HA -0.222 4.308 4.527 0.004 0.000 0.298 36 F C 2.203 178.001 175.800 -0.004 0.000 1.113 36 F CA 1.652 59.651 58.000 -0.003 0.000 1.214 36 F CB 0.018 39.035 39.000 0.028 0.000 0.978 36 F HN -0.073 nan 8.300 nan 0.000 0.474 37 E N -0.433 119.853 120.200 0.144 0.000 2.152 37 E HA -0.107 4.245 4.350 0.005 0.000 0.192 37 E C 2.238 178.814 176.600 -0.040 0.000 0.983 37 E CA 1.419 57.854 56.400 0.058 0.000 0.818 37 E CB -0.717 29.066 29.700 0.139 0.000 0.758 37 E HN 0.416 nan 8.360 nan 0.000 0.467 38 T N 1.434 115.969 114.554 -0.032 0.000 2.674 38 T HA -0.112 4.241 4.350 0.005 0.000 0.265 38 T C 1.966 176.624 174.700 -0.070 0.000 1.039 38 T CA 1.697 63.777 62.100 -0.033 0.000 1.150 38 T CB -0.179 68.681 68.868 -0.013 0.000 0.864 38 T HN 0.274 nan 8.240 nan 0.000 0.427 39 A N 0.753 123.500 122.820 -0.122 0.000 2.066 39 A HA 0.100 4.423 4.320 0.005 0.000 0.218 39 A C 2.184 179.621 177.584 -0.245 0.000 1.157 39 A CA 0.845 52.785 52.037 -0.161 0.000 0.670 39 A CB -0.609 18.295 19.000 -0.161 0.000 0.804 39 A HN 0.411 nan 8.150 nan 0.000 0.453 40 L N -0.140 120.870 121.223 -0.356 0.000 2.027 40 L HA -0.029 4.314 4.340 0.005 0.000 0.206 40 L C 2.610 179.409 176.870 -0.118 0.000 1.074 40 L CA 2.240 56.844 54.840 -0.393 0.000 0.745 40 L CB -0.777 40.962 42.059 -0.534 0.000 0.898 40 L HN 0.297 nan 8.230 nan 0.000 0.433 41 A N -1.092 121.736 122.820 0.012 0.000 1.940 41 A HA -0.267 4.056 4.320 0.005 0.000 0.219 41 A C 2.204 179.836 177.584 0.080 0.000 1.176 41 A CA 1.978 54.146 52.037 0.219 0.000 0.631 41 A CB -0.588 18.536 19.000 0.207 0.000 0.814 41 A HN 0.699 nan 8.150 nan 0.000 0.446 42 Q N -0.929 118.859 119.800 -0.021 0.000 2.123 42 Q HA 0.008 4.351 4.340 0.005 0.000 0.199 42 Q C 2.427 178.358 176.000 -0.114 0.000 0.966 42 Q CA 1.136 56.903 55.803 -0.059 0.000 0.845 42 Q CB -0.317 28.387 28.738 -0.057 0.000 0.907 42 Q HN 0.682 nan 8.270 nan 0.000 0.439 43 A N 1.302 124.039 122.820 -0.138 0.000 1.930 43 A HA -0.205 4.118 4.320 0.005 0.000 0.217 43 A C 1.763 179.248 177.584 -0.165 0.000 1.175 43 A CA 1.349 53.296 52.037 -0.149 0.000 0.627 43 A CB -0.294 18.595 19.000 -0.186 0.000 0.815 43 A HN 0.301 nan 8.150 nan 0.000 0.443 44 E N -0.304 119.773 120.200 -0.205 0.000 2.208 44 E HA -0.013 4.340 4.350 0.005 0.000 0.193 44 E C 2.198 178.444 176.600 -0.589 0.000 0.988 44 E CA 0.700 56.906 56.400 -0.324 0.000 0.828 44 E CB -0.201 29.350 29.700 -0.248 0.000 0.763 44 E HN 0.624 nan 8.360 nan 0.000 0.478 45 A N 1.359 123.829 122.820 -0.583 0.000 1.929 45 A HA -0.192 4.131 4.320 0.005 0.000 0.216 45 A C 2.059 179.494 177.584 -0.247 0.000 1.176 45 A CA 1.420 53.178 52.037 -0.464 0.000 0.628 45 A CB -0.275 18.574 19.000 -0.251 0.000 0.816 45 A HN 0.118 nan 8.150 nan 0.000 0.444 46 E N 0.648 120.738 120.200 -0.183 0.000 2.118 46 E HA -0.087 4.266 4.350 0.005 0.000 0.195 46 E C 1.543 178.079 176.600 -0.108 0.000 0.992 46 E CA 1.522 57.851 56.400 -0.118 0.000 0.804 46 E CB -0.369 29.274 29.700 -0.095 0.000 0.741 46 E HN 0.463 nan 8.360 nan 0.000 0.458 47 A N -0.701 122.042 122.820 -0.127 0.000 2.370 47 A HA 0.286 4.609 4.320 0.005 0.000 0.238 47 A C 0.735 178.257 177.584 -0.102 0.000 1.289 47 A CA 0.645 52.626 52.037 -0.092 0.000 0.885 47 A CB -0.257 18.705 19.000 -0.065 0.000 0.961 47 A HN 0.121 nan 8.150 nan 0.000 0.499 48 S N -1.524 114.092 115.700 -0.140 0.000 3.561 48 S HA -0.187 4.285 4.470 0.005 0.000 0.318 48 S C 0.934 175.456 174.600 -0.129 0.000 1.181 48 S CA 0.999 59.125 58.200 -0.123 0.000 0.916 48 S CB -2.144 61.016 63.200 -0.066 0.000 0.966 48 S HN 0.665 nan 8.310 nan 0.000 0.550 49 I N -0.237 120.204 120.570 -0.215 0.000 2.353 49 I HA 0.037 4.210 4.170 0.005 0.000 0.248 49 I C 0.912 176.975 176.117 -0.089 0.000 1.119 49 I CA 1.262 62.474 61.300 -0.147 0.000 1.417 49 I CB 0.032 37.975 38.000 -0.095 0.000 1.078 49 I HN 0.530 nan 8.210 nan 0.000 0.421 50 F N -1.004 118.907 119.950 -0.066 0.000 2.692 50 F HA 0.805 5.335 4.527 0.004 0.000 0.320 50 F C -0.056 175.714 175.800 -0.050 0.000 1.123 50 F CA -1.774 56.178 58.000 -0.079 0.000 0.961 50 F CB 0.359 39.291 39.000 -0.114 0.000 1.383 50 F HN -0.302 nan 8.300 nan 0.000 0.483 51 A N 0.716 123.663 122.820 0.211 0.000 2.448 51 A HA 0.202 4.525 4.320 0.005 0.000 0.239 51 A C 0.849 178.510 177.584 0.128 0.000 1.080 51 A CA 0.038 52.139 52.037 0.107 0.000 0.779 51 A CB -0.181 18.865 19.000 0.078 0.000 1.026 51 A HN 0.854 nan 8.150 nan 0.000 0.499 52 D N 0.451 120.882 120.400 0.052 0.000 2.178 52 D HA -0.159 4.484 4.640 0.005 0.000 0.201 52 D C 1.261 177.601 176.300 0.066 0.000 0.980 52 D CA 1.849 55.874 54.000 0.042 0.000 0.842 52 D CB -0.123 40.683 40.800 0.010 0.000 0.948 52 D HN 0.780 nan 8.370 nan 0.000 0.472 53 D N 0.444 120.879 120.400 0.059 0.000 2.277 53 D HA -0.124 4.519 4.640 0.005 0.000 0.208 53 D C 1.809 178.139 176.300 0.051 0.000 0.962 53 D CA 0.578 54.605 54.000 0.044 0.000 0.865 53 D CB -0.481 40.334 40.800 0.025 0.000 0.939 53 D HN 0.126 nan 8.370 nan 0.000 0.510 54 E N 0.816 121.065 120.200 0.083 0.000 2.051 54 E HA -0.060 4.293 4.350 0.005 0.000 0.192 54 E C 2.113 178.756 176.600 0.072 0.000 0.991 54 E CA 1.655 58.082 56.400 0.046 0.000 0.799 54 E CB -0.360 29.383 29.700 0.072 0.000 0.748 54 E HN 0.310 nan 8.360 nan 0.000 0.449 55 A N 0.289 123.256 122.820 0.244 0.000 1.969 55 A HA -0.147 4.176 4.320 0.005 0.000 0.218 55 A C 2.081 179.726 177.584 0.102 0.000 1.169 55 A CA 1.647 53.837 52.037 0.254 0.000 0.635 55 A CB -0.463 18.698 19.000 0.269 0.000 0.810 55 A HN 0.224 nan 8.150 nan 0.000 0.445 56 E N 0.272 120.513 120.200 0.069 0.000 2.152 56 E HA 0.061 4.414 4.350 0.005 0.000 0.192 56 E C 1.923 178.538 176.600 0.024 0.000 0.983 56 E CA 1.180 57.602 56.400 0.037 0.000 0.818 56 E CB -0.407 29.310 29.700 0.028 0.000 0.758 56 E HN 0.450 nan 8.360 nan 0.000 0.467 57 A N 0.274 123.105 122.820 0.018 0.000 1.969 57 A HA -0.063 4.259 4.320 0.005 0.000 0.218 57 A C 2.234 179.816 177.584 -0.002 0.000 1.169 57 A CA 1.077 53.116 52.037 0.003 0.000 0.635 57 A CB -0.497 18.497 19.000 -0.010 0.000 0.810 57 A HN 0.319 nan 8.150 nan 0.000 0.445 58 I N -0.706 119.862 120.570 -0.003 0.000 2.233 58 I HA -0.179 3.994 4.170 0.005 0.000 0.243 58 I C 2.343 178.462 176.117 0.004 0.000 1.093 58 I CA 0.920 62.215 61.300 -0.009 0.000 1.380 58 I CB -0.404 37.592 38.000 -0.007 0.000 1.067 58 I HN 0.131 nan 8.210 nan 0.000 0.413 59 V N 1.194 121.118 119.914 0.015 0.000 2.252 59 V HA -0.321 3.802 4.120 0.005 0.000 0.249 59 V C 2.568 178.673 176.094 0.018 0.000 1.056 59 V CA 2.590 64.898 62.300 0.014 0.000 1.022 59 V CB -0.855 30.977 31.823 0.015 0.000 0.641 59 V HN 0.590 nan 8.190 nan 0.000 0.445 60 S N 0.092 115.803 115.700 0.018 0.000 2.446 60 S HA 0.030 4.503 4.470 0.005 0.000 0.225 60 S C 2.029 176.648 174.600 0.032 0.000 1.016 60 S CA 0.849 59.063 58.200 0.023 0.000 0.943 60 S CB -0.359 62.852 63.200 0.018 0.000 0.786 60 S HN 0.549 nan 8.310 nan 0.000 0.508 61 G N 1.949 110.766 108.800 0.028 0.000 2.422 61 G HA2 0.051 4.013 3.960 0.005 0.000 0.218 61 G HA3 0.051 4.013 3.960 0.005 0.000 0.218 61 G C 1.295 176.237 174.900 0.071 0.000 1.140 61 G CA 0.509 45.633 45.100 0.041 0.000 0.775 61 G HN 0.510 nan 8.290 nan 0.000 0.545 62 L N 1.588 122.840 121.223 0.048 0.000 2.567 62 L HA 0.075 4.418 4.340 0.005 0.000 0.225 62 L C 2.925 179.862 176.870 0.112 0.000 1.119 62 L CA 0.773 55.653 54.840 0.067 0.000 0.871 62 L CB 0.048 42.094 42.059 -0.022 0.000 1.036 62 L HN 0.382 nan 8.230 nan 0.000 0.459 63 S N -0.250 115.497 115.700 0.079 0.000 2.428 63 S HA -0.135 4.338 4.470 0.005 0.000 0.230 63 S C 1.235 175.881 174.600 0.076 0.000 1.014 63 S CA 0.713 58.953 58.200 0.067 0.000 0.957 63 S CB -0.091 63.134 63.200 0.041 0.000 0.784 63 S HN 0.479 nan 8.310 nan 0.000 0.499 64 E N 0.325 120.579 120.200 0.089 0.000 2.585 64 E HA 0.356 4.708 4.350 0.005 0.000 0.206 64 E C -0.698 175.959 176.600 0.095 0.000 1.007 64 E CA -0.550 55.891 56.400 0.068 0.000 1.028 64 E CB 0.234 29.959 29.700 0.042 0.000 1.087 64 E HN 0.573 nan 8.360 nan 0.000 0.455 65 F N 2.044 121.995 119.950 0.001 0.000 2.456 65 F HA 0.445 4.975 4.527 0.004 0.000 0.358 65 F C -0.120 175.679 175.800 -0.002 0.000 1.095 65 F CA -0.805 57.196 58.000 0.001 0.000 1.216 65 F CB 0.485 39.487 39.000 0.004 0.000 1.125 65 F HN -0.056 nan 8.300 nan 0.000 0.549 66 A N 5.431 127.767 122.820 -0.806 0.000 2.355 66 A HA 0.814 5.136 4.320 0.005 0.000 0.317 66 A C -0.843 176.098 177.584 -1.072 0.000 1.094 66 A CA -0.421 51.196 52.037 -0.700 0.000 0.764 66 A CB 0.739 19.540 19.000 -0.332 0.000 1.230 66 A HN 1.186 nan 8.150 nan 0.000 0.448 67 A N 1.462 123.857 122.820 -0.709 0.000 2.371 67 A HA 0.498 4.821 4.320 0.005 0.000 0.257 67 A C -0.051 177.407 177.584 -0.211 0.000 1.089 67 A CA -0.244 51.554 52.037 -0.398 0.000 0.794 67 A CB 0.196 19.167 19.000 -0.049 0.000 1.029 67 A HN 0.757 nan 8.150 nan 0.000 0.488 68 D N 2.600 122.935 120.400 -0.108 0.000 2.422 68 D HA 0.181 4.823 4.640 0.005 0.000 0.227 68 D C 0.931 177.211 176.300 -0.034 0.000 1.190 68 D CA -0.299 53.667 54.000 -0.057 0.000 0.905 68 D CB 0.562 41.353 40.800 -0.016 0.000 1.034 68 D HN 0.444 nan 8.370 nan 0.000 0.507 69 M N 3.163 122.733 119.600 -0.050 0.000 2.108 69 M HA -0.184 4.299 4.480 0.005 0.000 0.261 69 M C 1.992 178.247 176.300 -0.074 0.000 1.066 69 M CA 1.536 56.804 55.300 -0.053 0.000 1.107 69 M CB -0.471 32.095 32.600 -0.056 0.000 1.356 69 M HN 0.333 nan 8.290 nan 0.000 0.406 70 S N -0.320 115.336 115.700 -0.074 0.000 2.383 70 S HA -0.065 4.408 4.470 0.005 0.000 0.227 70 S C 2.050 176.566 174.600 -0.139 0.000 1.026 70 S CA 1.388 59.512 58.200 -0.127 0.000 0.981 70 S CB -0.580 62.591 63.200 -0.048 0.000 0.818 70 S HN 0.588 nan 8.310 nan 0.000 0.472 71 A N 1.377 124.201 122.820 0.006 0.000 1.969 71 A HA 0.192 4.514 4.320 0.005 0.000 0.218 71 A C 2.259 179.868 177.584 0.041 0.000 1.169 71 A CA 1.106 53.196 52.037 0.089 0.000 0.635 71 A CB -0.659 18.391 19.000 0.083 0.000 0.810 71 A HN 0.589 nan 8.150 nan 0.000 0.445 72 L N -1.233 119.985 121.223 -0.007 0.000 2.056 72 L HA -0.155 4.188 4.340 0.005 0.000 0.207 72 L C 2.781 179.622 176.870 -0.049 0.000 1.078 72 L CA 1.630 56.462 54.840 -0.014 0.000 0.749 72 L CB -0.496 41.552 42.059 -0.017 0.000 0.901 72 L HN 0.453 nan 8.230 nan 0.000 0.433 73 R N -0.662 119.763 120.500 -0.124 0.000 2.083 73 R HA -0.186 4.157 4.340 0.005 0.000 0.237 73 R C 2.413 178.630 176.300 -0.138 0.000 1.137 73 R CA 1.471 57.466 56.100 -0.174 0.000 0.951 73 R CB -0.156 29.975 30.300 -0.283 0.000 0.851 73 R HN 0.421 nan 8.270 nan 0.000 0.434 74 H N -1.261 117.810 119.070 0.002 0.000 2.457 74 H HA 0.002 4.561 4.556 0.005 0.000 0.294 74 H C 1.934 177.267 175.328 0.008 0.000 1.064 74 H CA 1.224 57.275 56.048 0.005 0.000 1.330 74 H CB -0.381 29.384 29.762 0.005 0.000 1.395 74 H HN 0.452 nan 8.280 nan 0.000 0.541 75 G N 0.704 109.567 108.800 0.105 0.000 2.421 75 G HA2 -0.212 3.751 3.960 0.005 0.000 0.216 75 G HA3 -0.212 3.751 3.960 0.005 0.000 0.216 75 G C 1.887 176.815 174.900 0.047 0.000 1.171 75 G CA 1.283 46.422 45.100 0.063 0.000 0.775 75 G HN 0.430 nan 8.290 nan 0.000 0.543 76 V N 0.589 120.520 119.914 0.028 0.000 2.626 76 V HA 0.174 4.297 4.120 0.005 0.000 0.252 76 V C 2.835 178.956 176.094 0.045 0.000 1.067 76 V CA 2.066 64.384 62.300 0.030 0.000 1.081 76 V CB -0.478 31.350 31.823 0.008 0.000 0.686 76 V HN 0.410 nan 8.190 nan 0.000 0.468 77 A N -0.167 122.685 122.820 0.053 0.000 1.898 77 A HA -0.125 4.198 4.320 0.005 0.000 0.216 77 A C 2.375 179.993 177.584 0.058 0.000 1.181 77 A CA 1.854 53.928 52.037 0.062 0.000 0.620 77 A CB -0.623 18.432 19.000 0.091 0.000 0.819 77 A HN 0.501 nan 8.150 nan 0.000 0.442 78 K N -0.682 119.755 120.400 0.062 0.000 2.025 78 K HA -0.117 4.206 4.320 0.005 0.000 0.207 78 K C 0.727 177.353 176.600 0.044 0.000 1.049 78 K CA 1.677 57.993 56.287 0.048 0.000 0.933 78 K CB -0.117 32.412 32.500 0.048 0.000 0.714 78 K HN 0.454 nan 8.250 nan 0.000 0.438 79 D N -2.185 118.244 120.400 0.048 0.000 2.454 79 D HA 0.092 4.735 4.640 0.005 0.000 0.214 79 D C 1.027 177.365 176.300 0.063 0.000 1.088 79 D CA 0.868 54.898 54.000 0.051 0.000 0.855 79 D CB 1.182 42.012 40.800 0.049 0.000 1.025 79 D HN 0.394 nan 8.370 nan 0.000 0.502 80 G N 0.728 109.568 108.800 0.066 0.000 2.195 80 G HA2 -0.228 3.735 3.960 0.005 0.000 0.246 80 G HA3 -0.228 3.735 3.960 0.005 0.000 0.246 80 G C 0.154 175.131 174.900 0.128 0.000 0.984 80 G CA 0.340 45.491 45.100 0.085 0.000 0.633 80 G HN 0.348 nan 8.290 nan 0.000 0.525 81 V N 0.168 120.143 119.914 0.103 0.000 3.048 81 V HA 0.467 4.590 4.120 0.005 0.000 0.303 81 V C 1.518 177.631 176.094 0.031 0.000 1.214 81 V CA 0.008 62.371 62.300 0.104 0.000 0.984 81 V CB 2.101 34.030 31.823 0.177 0.000 1.054 81 V HN 0.691 nan 8.190 nan 0.000 0.430 82 V N 3.264 123.161 119.914 -0.029 0.000 2.427 82 V HA -0.098 4.025 4.120 0.005 0.000 0.248 82 V C 2.272 178.349 176.094 -0.028 0.000 1.051 82 V CA 2.217 64.494 62.300 -0.039 0.000 1.048 82 V CB -1.025 30.755 31.823 -0.072 0.000 0.666 82 V HN 0.978 nan 8.190 nan 0.000 0.456 83 V N 1.252 121.148 119.914 -0.031 0.000 2.332 83 V HA -0.117 4.006 4.120 0.005 0.000 0.248 83 V C 0.536 176.567 176.094 -0.105 0.000 1.055 83 V CA 2.687 64.939 62.300 -0.081 0.000 1.038 83 V CB -1.683 30.077 31.823 -0.105 0.000 0.651 83 V HN 0.479 nan 8.190 nan 0.000 0.450 84 P HA -0.206 nan 4.420 nan 0.000 0.215 84 P C 1.716 178.999 177.300 -0.029 0.000 1.163 84 P CA 2.309 65.388 63.100 -0.034 0.000 0.894 84 P CB -0.084 31.622 31.700 0.010 0.000 0.791 85 E N -0.473 119.722 120.200 -0.007 0.000 2.051 85 E HA -0.178 4.175 4.350 0.005 0.000 0.192 85 E C 1.854 178.461 176.600 0.012 0.000 0.991 85 E CA 0.986 57.394 56.400 0.013 0.000 0.799 85 E CB -1.313 28.405 29.700 0.030 0.000 0.748 85 E HN 0.006 nan 8.360 nan 0.000 0.449 86 L N 0.149 121.368 121.223 -0.008 0.000 2.043 86 L HA -0.166 4.176 4.340 0.005 0.000 0.212 86 L C 2.087 178.908 176.870 -0.081 0.000 1.075 86 L CA 1.548 56.385 54.840 -0.006 0.000 0.752 86 L CB -0.424 41.617 42.059 -0.031 0.000 0.891 86 L HN 0.238 nan 8.230 nan 0.000 0.432 87 I N -0.493 120.000 120.570 -0.129 0.000 2.252 87 I HA -0.243 3.930 4.170 0.005 0.000 0.245 87 I C 2.666 178.734 176.117 -0.082 0.000 1.102 87 I CA 1.245 62.452 61.300 -0.155 0.000 1.385 87 I CB -1.313 36.546 38.000 -0.234 0.000 1.064 87 I HN 0.428 nan 8.210 nan 0.000 0.414 88 R N 0.840 121.319 120.500 -0.035 0.000 2.091 88 R HA -0.210 4.133 4.340 0.005 0.000 0.238 88 R C 2.195 178.510 176.300 0.025 0.000 1.136 88 R CA 1.620 57.721 56.100 0.001 0.000 0.959 88 R CB -0.028 30.282 30.300 0.017 0.000 0.856 88 R HN 0.477 nan 8.270 nan 0.000 0.437 89 Q N -0.470 119.366 119.800 0.060 0.000 2.123 89 Q HA -0.097 4.246 4.340 0.005 0.000 0.199 89 Q C 2.213 178.298 176.000 0.143 0.000 0.966 89 Q CA 1.523 57.431 55.803 0.175 0.000 0.845 89 Q CB 0.019 28.959 28.738 0.337 0.000 0.907 89 Q HN 0.383 nan 8.270 nan 0.000 0.439 90 M N -0.063 119.433 119.600 -0.174 0.000 2.117 90 M HA -0.181 4.302 4.480 0.005 0.000 0.262 90 M C 2.080 178.294 176.300 -0.143 0.000 1.065 90 M CA 1.496 56.546 55.300 -0.417 0.000 1.114 90 M CB -0.160 32.153 32.600 -0.479 0.000 1.361 90 M HN 0.112 nan 8.290 nan 0.000 0.408 91 R N 0.016 120.473 120.500 -0.072 0.000 2.081 91 R HA -0.095 4.248 4.340 0.005 0.000 0.235 91 R C 2.265 178.565 176.300 -0.000 0.000 1.131 91 R CA 1.521 57.602 56.100 -0.031 0.000 0.960 91 R CB -0.540 29.750 30.300 -0.017 0.000 0.856 91 R HN 0.374 nan 8.270 nan 0.000 0.436 92 A N 1.010 123.848 122.820 0.031 0.000 2.015 92 A HA -0.029 4.294 4.320 0.005 0.000 0.219 92 A C 2.192 179.816 177.584 0.068 0.000 1.163 92 A CA 1.491 53.559 52.037 0.050 0.000 0.646 92 A CB -0.291 18.750 19.000 0.068 0.000 0.806 92 A HN 0.382 nan 8.150 nan 0.000 0.448 93 A N -0.815 122.064 122.820 0.098 0.000 2.169 93 A HA 0.400 4.723 4.320 0.005 0.000 0.212 93 A C 0.725 178.344 177.584 0.059 0.000 1.153 93 A CA 0.428 52.538 52.037 0.122 0.000 0.756 93 A CB -0.203 18.958 19.000 0.268 0.000 0.813 93 A HN 0.246 nan 8.150 nan 0.000 0.471 94 V N 0.765 120.690 119.914 0.019 0.000 2.439 94 V HA 0.550 4.673 4.120 0.005 0.000 0.282 94 V C 0.628 176.719 176.094 -0.005 0.000 1.039 94 V CA -0.609 61.689 62.300 -0.003 0.000 0.913 94 V CB 0.968 32.772 31.823 -0.032 0.000 0.983 94 V HN 0.432 nan 8.190 nan 0.000 0.460 95 A N 4.081 126.898 122.820 -0.005 0.000 2.388 95 A HA 0.748 5.071 4.320 0.005 0.000 0.257 95 A C 0.994 178.566 177.584 -0.019 0.000 1.095 95 A CA 0.628 52.661 52.037 -0.007 0.000 0.791 95 A CB -0.067 18.932 19.000 -0.002 0.000 1.029 95 A HN 2.046 nan 8.150 nan 0.000 0.489 96 G N 0.886 109.675 108.800 -0.018 0.000 2.525 96 G HA2 -0.223 3.740 3.960 0.005 0.000 0.248 96 G HA3 -0.223 3.740 3.960 0.005 0.000 0.248 96 G C 0.583 175.460 174.900 -0.038 0.000 1.238 96 G CA 0.339 45.424 45.100 -0.025 0.000 0.926 96 G HN 0.761 nan 8.290 nan 0.000 0.574 97 Q N 0.020 119.792 119.800 -0.047 0.000 2.435 97 Q HA 0.192 4.535 4.340 0.005 0.000 0.207 97 Q C 2.916 178.853 176.000 -0.105 0.000 0.956 97 Q CA 1.470 57.234 55.803 -0.065 0.000 0.917 97 Q CB -0.139 28.564 28.738 -0.059 0.000 0.997 97 Q HN 0.964 nan 8.270 nan 0.000 0.497 98 A N 0.938 123.692 122.820 -0.109 0.000 2.125 98 A HA -0.026 4.297 4.320 0.005 0.000 0.219 98 A C 2.252 179.738 177.584 -0.163 0.000 1.156 98 A CA 1.296 53.234 52.037 -0.165 0.000 0.671 98 A CB -0.306 18.624 19.000 -0.116 0.000 0.794 98 A HN 0.337 nan 8.150 nan 0.000 0.459 99 A N 0.486 123.245 122.820 -0.102 0.000 1.972 99 A HA -0.160 4.163 4.320 0.005 0.000 0.219 99 A C 1.541 179.080 177.584 -0.076 0.000 1.169 99 A CA 1.630 53.622 52.037 -0.075 0.000 0.635 99 A CB -0.430 18.544 19.000 -0.043 0.000 0.810 99 A HN 0.484 nan 8.150 nan 0.000 0.446 100 D N -0.157 120.188 120.400 -0.092 0.000 2.350 100 D HA -0.068 4.575 4.640 0.005 0.000 0.216 100 D C 1.333 177.571 176.300 -0.103 0.000 0.968 100 D CA 0.721 54.677 54.000 -0.073 0.000 0.894 100 D CB -0.049 40.704 40.800 -0.078 0.000 0.909 100 D HN 0.304 nan 8.370 nan 0.000 0.520 101 K N 0.714 120.983 120.400 -0.219 0.000 2.379 101 K HA 0.066 4.389 4.320 0.005 0.000 0.194 101 K C 0.952 177.477 176.600 -0.126 0.000 1.031 101 K CA -0.071 55.999 56.287 -0.362 0.000 1.037 101 K CB 0.363 32.280 32.500 -0.972 0.000 0.824 101 K HN 0.166 nan 8.250 nan 0.000 0.516 102 V N 0.686 120.575 119.914 -0.042 0.000 2.655 102 V HA 0.042 4.165 4.120 0.005 0.000 0.300 102 V C 0.627 176.859 176.094 0.231 0.000 1.044 102 V CA 0.275 62.618 62.300 0.071 0.000 1.095 102 V CB 0.377 32.211 31.823 0.018 0.000 0.952 102 V HN 0.737 nan 8.190 nan 0.000 0.485 103 H N 2.227 121.386 119.070 0.149 0.000 3.641 103 H HA -0.237 4.322 4.556 0.005 0.000 0.193 103 H C -0.163 175.311 175.328 0.243 0.000 1.013 103 H CA 0.980 57.151 56.048 0.205 0.000 1.212 103 H CB -2.037 27.812 29.762 0.145 0.000 1.089 103 H HN 0.909 nan 8.280 nan 0.000 0.339 104 F N 1.067 121.086 119.950 0.115 0.000 2.590 104 F HA 0.290 4.820 4.527 0.004 0.000 0.389 104 F C 1.694 177.558 175.800 0.107 0.000 1.049 104 F CA 2.096 60.155 58.000 0.098 0.000 1.199 104 F CB 0.069 39.155 39.000 0.144 0.000 1.058 104 F HN 0.445 nan 8.300 nan 0.000 0.556 105 G N 3.483 111.924 108.800 -0.599 0.000 2.195 105 G HA2 -0.150 3.813 3.960 0.005 0.000 0.246 105 G HA3 -0.150 3.813 3.960 0.005 0.000 0.246 105 G C -0.020 174.738 174.900 -0.237 0.000 0.984 105 G CA -0.063 44.757 45.100 -0.466 0.000 0.633 105 G HN 1.267 nan 8.290 nan 0.000 0.525 106 A N -0.697 122.008 122.820 -0.193 0.000 2.294 106 A HA 0.916 5.239 4.320 0.005 0.000 0.330 106 A C 0.250 177.623 177.584 -0.350 0.000 1.133 106 A CA 0.807 52.749 52.037 -0.160 0.000 0.836 106 A CB 1.618 20.599 19.000 -0.032 0.000 1.190 106 A HN 1.054 nan 8.150 nan 0.000 0.492 107 T N -0.853 113.618 114.554 -0.139 0.000 2.927 107 T HA 0.414 4.767 4.350 0.005 0.000 0.286 107 T C 1.393 176.153 174.700 0.099 0.000 1.040 107 T CA 0.230 62.311 62.100 -0.032 0.000 1.010 107 T CB 1.297 70.097 68.868 -0.113 0.000 1.177 107 T HN 0.535 nan 8.240 nan 0.000 0.546 108 S N 0.632 116.412 115.700 0.133 0.000 2.383 108 S HA -0.143 4.330 4.470 0.005 0.000 0.229 108 S C 1.898 176.559 174.600 0.103 0.000 1.030 108 S CA 1.548 59.835 58.200 0.145 0.000 1.002 108 S CB -0.326 62.974 63.200 0.166 0.000 0.829 108 S HN 0.747 nan 8.310 nan 0.000 0.467 109 Q N 0.709 120.483 119.800 -0.045 0.000 2.224 109 Q HA -0.158 4.184 4.340 0.005 0.000 0.203 109 Q C 1.123 177.028 176.000 -0.158 0.000 0.970 109 Q CA 1.232 56.925 55.803 -0.183 0.000 0.865 109 Q CB -0.036 28.181 28.738 -0.868 0.000 0.922 109 Q HN 0.394 nan 8.270 nan 0.000 0.445 110 D N -0.100 120.214 120.400 -0.143 0.000 2.092 110 D HA -0.174 4.469 4.640 0.005 0.000 0.193 110 D C 1.842 177.834 176.300 -0.514 0.000 0.994 110 D CA 1.485 55.392 54.000 -0.154 0.000 0.828 110 D CB -0.328 40.509 40.800 0.062 0.000 0.963 110 D HN 0.242 nan 8.370 nan 0.000 0.450 111 V N 0.521 120.058 119.914 -0.630 0.000 2.591 111 V HA -0.110 4.013 4.120 0.005 0.000 0.249 111 V C 2.140 178.056 176.094 -0.296 0.000 1.053 111 V CA 0.898 62.708 62.300 -0.816 0.000 1.068 111 V CB -0.224 31.313 31.823 -0.476 0.000 0.689 111 V HN 0.099 nan 8.190 nan 0.000 0.462 112 I N 0.260 120.774 120.570 -0.092 0.000 2.193 112 I HA -0.120 4.053 4.170 0.005 0.000 0.240 112 I C 2.273 178.456 176.117 0.111 0.000 1.084 112 I CA 1.879 63.201 61.300 0.036 0.000 1.365 112 I CB -0.490 37.625 38.000 0.191 0.000 1.064 112 I HN 0.279 nan 8.210 nan 0.000 0.410 113 D N 0.279 120.773 120.400 0.156 0.000 2.178 113 D HA -0.119 4.524 4.640 0.005 0.000 0.202 113 D C 2.191 178.608 176.300 0.194 0.000 0.974 113 D CA 1.236 55.355 54.000 0.198 0.000 0.841 113 D CB -0.179 40.597 40.800 -0.041 0.000 0.953 113 D HN 0.223 nan 8.370 nan 0.000 0.478 114 T N -0.531 114.071 114.554 0.080 0.000 2.812 114 T HA -0.135 4.218 4.350 0.005 0.000 0.264 114 T C 1.991 176.772 174.700 0.134 0.000 1.042 114 T CA 1.393 63.586 62.100 0.154 0.000 1.140 114 T CB -0.266 68.701 68.868 0.166 0.000 0.870 114 T HN 0.064 nan 8.240 nan 0.000 0.445 115 S N 1.131 116.868 115.700 0.063 0.000 2.365 115 S HA -0.152 4.321 4.470 0.005 0.000 0.225 115 S C 2.064 176.694 174.600 0.050 0.000 1.039 115 S CA 1.367 59.593 58.200 0.043 0.000 1.033 115 S CB -0.619 62.582 63.200 0.000 0.000 0.887 115 S HN 0.315 nan 8.310 nan 0.000 0.447 116 L N 1.464 122.746 121.223 0.098 0.000 1.990 116 L HA -0.104 4.239 4.340 0.005 0.000 0.213 116 L C 2.453 179.409 176.870 0.143 0.000 1.072 116 L CA 2.241 57.169 54.840 0.146 0.000 0.755 116 L CB -0.678 41.535 42.059 0.256 0.000 0.889 116 L HN 0.335 nan 8.230 nan 0.000 0.432 117 M N -1.196 118.530 119.600 0.211 0.000 2.117 117 M HA -0.175 4.308 4.480 0.005 0.000 0.262 117 M C 2.376 178.697 176.300 0.035 0.000 1.065 117 M CA 1.647 57.081 55.300 0.224 0.000 1.114 117 M CB -1.151 31.659 32.600 0.350 0.000 1.361 117 M HN 0.318 nan 8.290 nan 0.000 0.408 118 L N -0.756 120.482 121.223 0.025 0.000 2.012 118 L HA -0.247 4.096 4.340 0.005 0.000 0.210 118 L C 2.551 179.334 176.870 -0.145 0.000 1.073 118 L CA 1.459 56.266 54.840 -0.054 0.000 0.748 118 L CB -0.497 41.560 42.059 -0.003 0.000 0.891 118 L HN 0.266 nan 8.230 nan 0.000 0.431 119 R N -0.602 119.815 120.500 -0.137 0.000 2.153 119 R HA 0.002 4.345 4.340 0.005 0.000 0.218 119 R C 2.215 178.361 176.300 -0.257 0.000 1.072 119 R CA 0.680 56.650 56.100 -0.218 0.000 0.990 119 R CB -0.147 29.989 30.300 -0.272 0.000 0.889 119 R HN 0.271 nan 8.270 nan 0.000 0.452 120 L N 0.705 121.810 121.223 -0.197 0.000 2.201 120 L HA -0.116 4.227 4.340 0.005 0.000 0.212 120 L C 2.463 178.999 176.870 -0.556 0.000 1.105 120 L CA 1.175 55.917 54.840 -0.164 0.000 0.775 120 L CB -0.273 41.775 42.059 -0.018 0.000 0.913 120 L HN 0.176 nan 8.230 nan 0.000 0.440 121 K N 0.302 120.134 120.400 -0.946 0.000 2.057 121 K HA -0.156 4.166 4.320 0.005 0.000 0.206 121 K C 2.179 178.487 176.600 -0.487 0.000 1.050 121 K CA 1.235 56.783 56.287 -1.232 0.000 0.935 121 K CB 0.033 32.006 32.500 -0.878 0.000 0.715 121 K HN 0.189 nan 8.250 nan 0.000 0.439 122 M N 0.074 119.488 119.600 -0.311 0.000 2.117 122 M HA -0.137 4.346 4.480 0.005 0.000 0.262 122 M C 2.302 178.542 176.300 -0.101 0.000 1.065 122 M CA 1.658 56.857 55.300 -0.169 0.000 1.114 122 M CB -0.206 32.302 32.600 -0.153 0.000 1.361 122 M HN 0.246 nan 8.290 nan 0.000 0.408 123 A N 0.348 123.116 122.820 -0.087 0.000 1.902 123 A HA -0.066 4.257 4.320 0.005 0.000 0.217 123 A C 2.344 180.001 177.584 0.121 0.000 1.181 123 A CA 1.916 53.976 52.037 0.039 0.000 0.623 123 A CB -0.979 18.100 19.000 0.132 0.000 0.818 123 A HN 0.501 nan 8.150 nan 0.000 0.443 124 A N -0.484 122.432 122.820 0.160 0.000 2.015 124 A HA -0.134 4.189 4.320 0.005 0.000 0.219 124 A C 1.903 179.589 177.584 0.170 0.000 1.163 124 A CA 1.573 53.779 52.037 0.281 0.000 0.646 124 A CB -0.425 18.877 19.000 0.502 0.000 0.806 124 A HN 0.658 nan 8.150 nan 0.000 0.448 125 E N -0.242 120.003 120.200 0.074 0.000 2.028 125 E HA -0.135 4.218 4.350 0.005 0.000 0.191 125 E C 1.871 178.505 176.600 0.057 0.000 0.988 125 E CA 1.245 57.679 56.400 0.057 0.000 0.799 125 E CB -0.276 29.429 29.700 0.008 0.000 0.755 125 E HN 0.695 nan 8.360 nan 0.000 0.447 126 I N 1.058 121.654 120.570 0.042 0.000 2.208 126 I HA -0.300 3.873 4.170 0.005 0.000 0.245 126 I C 2.368 178.520 176.117 0.058 0.000 1.097 126 I CA 1.138 62.462 61.300 0.039 0.000 1.363 126 I CB -0.261 37.756 38.000 0.027 0.000 1.051 126 I HN 0.127 nan 8.210 nan 0.000 0.413 127 I N 0.631 121.251 120.570 0.082 0.000 2.315 127 I HA -0.252 3.921 4.170 0.005 0.000 0.248 127 I C 2.738 178.910 176.117 0.092 0.000 1.117 127 I CA 1.265 62.617 61.300 0.087 0.000 1.404 127 I CB -0.392 37.667 38.000 0.099 0.000 1.071 127 I HN 0.181 nan 8.210 nan 0.000 0.419 128 A N 0.092 122.976 122.820 0.108 0.000 1.968 128 A HA -0.146 4.177 4.320 0.005 0.000 0.217 128 A C 2.353 179.990 177.584 0.089 0.000 1.169 128 A CA 2.036 54.137 52.037 0.106 0.000 0.638 128 A CB -0.875 18.199 19.000 0.123 0.000 0.812 128 A HN 0.345 nan 8.150 nan 0.000 0.446 129 T N -0.208 114.392 114.554 0.077 0.000 2.737 129 T HA -0.129 4.224 4.350 0.005 0.000 0.265 129 T C 2.070 176.820 174.700 0.084 0.000 1.038 129 T CA 1.540 63.682 62.100 0.070 0.000 1.144 129 T CB -0.231 68.665 68.868 0.046 0.000 0.866 129 T HN 0.508 nan 8.240 nan 0.000 0.434 130 R N 0.225 120.766 120.500 0.069 0.000 2.105 130 R HA -0.033 4.310 4.340 0.005 0.000 0.239 130 R C 2.290 178.654 176.300 0.106 0.000 1.135 130 R CA 0.890 57.036 56.100 0.077 0.000 0.967 130 R CB -0.500 29.832 30.300 0.053 0.000 0.861 130 R HN 0.191 nan 8.270 nan 0.000 0.442 131 L N 0.135 121.414 121.223 0.092 0.000 2.017 131 L HA -0.043 4.300 4.340 0.005 0.000 0.208 131 L C 2.281 179.198 176.870 0.079 0.000 1.073 131 L CA 2.054 56.945 54.840 0.085 0.000 0.745 131 L CB -1.310 40.803 42.059 0.090 0.000 0.894 131 L HN 0.230 nan 8.230 nan 0.000 0.432 132 G N -1.939 106.913 108.800 0.086 0.000 2.418 132 G HA2 -0.331 3.632 3.960 0.005 0.000 0.217 132 G HA3 -0.331 3.632 3.960 0.005 0.000 0.217 132 G C 1.703 176.647 174.900 0.072 0.000 1.158 132 G CA 0.861 46.003 45.100 0.071 0.000 0.771 132 G HN 0.548 nan 8.290 nan 0.000 0.545 133 H N 0.008 119.090 119.070 0.021 0.000 2.387 133 H HA -0.018 4.540 4.556 0.003 0.000 0.299 133 H C 2.487 177.821 175.328 0.009 0.000 1.090 133 H CA 1.424 57.482 56.048 0.016 0.000 1.332 133 H CB -0.012 29.761 29.762 0.019 0.000 1.386 133 H HN 0.269 nan 8.280 nan 0.000 0.516 134 L N 0.966 122.250 121.223 0.101 0.000 2.141 134 L HA -0.076 4.267 4.340 0.005 0.000 0.209 134 L C 2.338 179.183 176.870 -0.043 0.000 1.094 134 L CA 1.100 55.959 54.840 0.032 0.000 0.763 134 L CB -0.617 41.468 42.059 0.042 0.000 0.908 134 L HN 0.229 nan 8.230 nan 0.000 0.437 135 I N -0.591 119.961 120.570 -0.030 0.000 2.315 135 I HA -0.247 3.926 4.170 0.005 0.000 0.248 135 I C 1.945 178.027 176.117 -0.057 0.000 1.117 135 I CA 1.017 62.294 61.300 -0.038 0.000 1.404 135 I CB -0.431 37.560 38.000 -0.015 0.000 1.071 135 I HN 0.262 nan 8.210 nan 0.000 0.419 136 D N 0.430 120.774 120.400 -0.093 0.000 2.097 136 D HA -0.140 4.503 4.640 0.005 0.000 0.195 136 D C 2.220 178.447 176.300 -0.122 0.000 0.989 136 D CA 1.639 55.566 54.000 -0.122 0.000 0.827 136 D CB -0.366 40.314 40.800 -0.200 0.000 0.966 136 D HN 0.248 nan 8.370 nan 0.000 0.456 137 T N 1.352 115.812 114.554 -0.155 0.000 2.652 137 T HA -0.137 4.216 4.350 0.005 0.000 0.267 137 T C 1.951 176.628 174.700 -0.038 0.000 1.039 137 T CA 0.608 62.651 62.100 -0.095 0.000 1.153 137 T CB -0.307 68.519 68.868 -0.069 0.000 0.863 137 T HN -0.005 nan 8.240 nan 0.000 0.428 138 L N 1.149 122.343 121.223 -0.049 0.000 2.131 138 L HA 0.094 4.437 4.340 0.005 0.000 0.210 138 L C 2.742 179.630 176.870 0.029 0.000 1.092 138 L CA 1.486 56.318 54.840 -0.014 0.000 0.759 138 L CB -1.347 40.667 42.059 -0.075 0.000 0.903 138 L HN 0.379 nan 8.230 nan 0.000 0.435 139 G N -1.324 107.474 108.800 -0.003 0.000 2.422 139 G HA2 -0.237 3.725 3.960 0.005 0.000 0.218 139 G HA3 -0.237 3.725 3.960 0.005 0.000 0.218 139 G C 1.275 176.179 174.900 0.007 0.000 1.140 139 G CA 0.690 45.790 45.100 0.000 0.000 0.775 139 G HN 0.325 nan 8.290 nan 0.000 0.545 140 D N 0.381 120.781 120.400 0.000 0.000 2.183 140 D HA -0.006 4.637 4.640 0.005 0.000 0.203 140 D C 2.609 178.931 176.300 0.037 0.000 0.969 140 D CA 0.249 54.255 54.000 0.009 0.000 0.842 140 D CB -0.120 40.676 40.800 -0.006 0.000 0.957 140 D HN 0.285 nan 8.370 nan 0.000 0.484 141 L N 0.436 121.694 121.223 0.060 0.000 2.131 141 L HA -0.097 4.246 4.340 0.005 0.000 0.210 141 L C 2.297 179.230 176.870 0.104 0.000 1.092 141 L CA 1.036 55.937 54.840 0.101 0.000 0.759 141 L CB -0.254 41.899 42.059 0.156 0.000 0.903 141 L HN -0.015 nan 8.230 nan 0.000 0.435 142 A N -0.649 122.220 122.820 0.082 0.000 2.072 142 A HA -0.063 4.259 4.320 0.005 0.000 0.216 142 A C 2.266 179.881 177.584 0.050 0.000 1.156 142 A CA 1.094 53.168 52.037 0.062 0.000 0.701 142 A CB -0.233 18.787 19.000 0.034 0.000 0.816 142 A HN 0.451 nan 8.150 nan 0.000 0.458 143 S N -1.571 114.152 115.700 0.039 0.000 2.556 143 S HA 0.184 4.657 4.470 0.005 0.000 0.216 143 S C 1.589 176.205 174.600 0.028 0.000 0.970 143 S CA 0.273 58.487 58.200 0.023 0.000 0.912 143 S CB 0.078 63.282 63.200 0.006 0.000 0.790 143 S HN 0.570 nan 8.310 nan 0.000 0.504 144 R N 0.818 121.351 120.500 0.056 0.000 2.102 144 R HA 0.196 4.539 4.340 0.005 0.000 0.208 144 R C 0.533 176.914 176.300 0.135 0.000 1.131 144 R CA 0.942 57.083 56.100 0.068 0.000 1.054 144 R CB 0.191 30.531 30.300 0.066 0.000 0.954 144 R HN 0.256 nan 8.270 nan 0.000 0.465 145 D N -0.791 119.696 120.400 0.144 0.000 2.398 145 D HA 0.106 4.748 4.640 0.005 0.000 0.210 145 D C 1.347 177.744 176.300 0.161 0.000 1.094 145 D CA 0.268 54.368 54.000 0.166 0.000 0.839 145 D CB 0.849 41.714 40.800 0.108 0.000 0.963 145 D HN 0.392 nan 8.370 nan 0.000 0.506 146 G N 1.029 109.921 108.800 0.153 0.000 2.475 146 G HA2 -0.310 3.653 3.960 0.005 0.000 0.220 146 G HA3 -0.310 3.653 3.960 0.005 0.000 0.220 146 G C 1.324 176.289 174.900 0.107 0.000 1.125 146 G CA 1.318 46.474 45.100 0.093 0.000 0.755 146 G HN 0.511 nan 8.290 nan 0.000 0.565 147 H N -0.320 118.748 119.070 -0.004 0.000 2.495 147 H HA 0.270 4.829 4.556 0.005 0.000 0.287 147 H C 0.895 176.221 175.328 -0.004 0.000 1.033 147 H CA 0.343 56.387 56.048 -0.006 0.000 1.307 147 H CB 0.007 29.768 29.762 -0.002 0.000 1.401 147 H HN 0.159 nan 8.280 nan 0.000 0.555 148 K N 2.803 122.960 120.400 -0.404 0.000 2.326 148 K HA 0.147 4.469 4.320 0.005 0.000 0.275 148 K C -2.354 174.153 176.600 -0.156 0.000 1.018 148 K CA -1.881 54.184 56.287 -0.368 0.000 0.962 148 K CB 0.563 32.892 32.500 -0.285 0.000 0.953 148 K HN 0.235 nan 8.250 nan 0.000 0.475 149 P HA 0.168 nan 4.420 nan 0.000 0.275 149 P C -0.727 176.546 177.300 -0.045 0.000 1.228 149 P CA -0.099 62.959 63.100 -0.070 0.000 0.786 149 P CB 0.865 32.529 31.700 -0.060 0.000 0.927 150 L N 1.317 122.521 121.223 -0.032 0.000 2.388 150 L HA 0.351 4.694 4.340 0.005 0.000 0.264 150 L C 0.192 177.050 176.870 -0.020 0.000 0.998 150 L CA -0.710 54.128 54.840 -0.004 0.000 0.817 150 L CB 2.438 44.502 42.059 0.008 0.000 1.338 150 L HN 0.255 nan 8.230 nan 0.000 0.414 151 T N 1.493 116.043 114.554 -0.006 0.000 2.779 151 T HA 0.245 4.598 4.350 0.005 0.000 0.296 151 T C 0.494 175.102 174.700 -0.153 0.000 0.938 151 T CA -0.375 61.655 62.100 -0.117 0.000 1.119 151 T CB 1.009 69.775 68.868 -0.170 0.000 0.891 151 T HN 0.702 nan 8.240 nan 0.000 0.526 152 G N 1.964 110.646 108.800 -0.197 0.000 2.483 152 G HA2 0.414 4.377 3.960 0.005 0.000 0.248 152 G HA3 0.414 4.377 3.960 0.005 0.000 0.248 152 G C -1.215 173.513 174.900 -0.287 0.000 1.248 152 G CA -0.323 44.698 45.100 -0.131 0.000 0.838 152 G HN 0.692 nan 8.290 nan 0.000 0.566 153 Y N 0.156 120.460 120.300 0.006 0.000 2.329 153 Y HA 0.440 4.992 4.550 0.005 0.000 0.328 153 Y C 0.479 176.386 175.900 0.012 0.000 0.992 153 Y CA -0.719 57.388 58.100 0.012 0.000 1.151 153 Y CB 2.415 40.887 38.460 0.020 0.000 1.150 153 Y HN 0.677 nan 8.280 nan 0.000 0.450 154 T N 0.575 115.202 114.554 0.121 0.000 2.786 154 T HA 0.488 4.841 4.350 0.005 0.000 0.283 154 T C -0.212 174.540 174.700 0.087 0.000 0.992 154 T CA -1.136 61.014 62.100 0.084 0.000 0.954 154 T CB 1.088 69.978 68.868 0.037 0.000 0.934 154 T HN 0.727 nan 8.240 nan 0.000 0.440 155 R N 3.387 123.935 120.500 0.079 0.000 3.251 155 R HA -0.164 4.179 4.340 0.005 0.000 0.249 155 R C 0.040 176.385 176.300 0.074 0.000 0.949 155 R CA 0.279 56.416 56.100 0.063 0.000 0.645 155 R CB -1.689 28.637 30.300 0.044 0.000 1.065 155 R HN 0.810 nan 8.270 nan 0.000 0.452 156 M N -2.422 117.238 119.600 0.099 0.000 2.653 156 M HA -0.203 4.280 4.480 0.005 0.000 0.203 156 M C -0.605 175.784 176.300 0.148 0.000 0.502 156 M CA 1.504 56.862 55.300 0.097 0.000 0.601 156 M CB -1.630 30.998 32.600 0.046 0.000 2.228 156 M HN 0.503 nan 8.290 nan 0.000 0.711 157 Q N -0.733 119.196 119.800 0.215 0.000 2.309 157 Q HA 0.736 5.079 4.340 0.005 0.000 0.273 157 Q C -0.251 175.832 176.000 0.137 0.000 1.040 157 Q CA -0.096 55.812 55.803 0.175 0.000 0.834 157 Q CB 2.160 30.942 28.738 0.074 0.000 1.345 157 Q HN 0.413 nan 8.270 nan 0.000 0.414 158 A N 1.569 124.389 122.820 -0.001 0.000 2.573 158 A HA 0.400 4.723 4.320 0.005 0.000 0.250 158 A C 0.185 177.625 177.584 -0.240 0.000 1.049 158 A CA 1.083 52.874 52.037 -0.411 0.000 0.767 158 A CB -0.126 18.716 19.000 -0.263 0.000 0.965 158 A HN 0.741 nan 8.150 nan 0.000 0.514 159 A N 2.906 125.551 122.820 -0.291 0.000 3.158 159 A HA 0.798 5.121 4.320 0.005 0.000 0.217 159 A C 0.597 178.089 177.584 -0.154 0.000 1.469 159 A CA -0.213 51.731 52.037 -0.154 0.000 0.885 159 A CB -0.209 18.729 19.000 -0.103 0.000 1.662 159 A HN 1.433 nan 8.150 nan 0.000 0.512 160 I N -1.551 118.957 120.570 -0.103 0.000 3.138 160 I HA 0.575 4.748 4.170 0.005 0.000 0.288 160 I C 0.755 176.813 176.117 -0.097 0.000 1.148 160 I CA -0.415 60.833 61.300 -0.087 0.000 1.315 160 I CB 0.047 38.012 38.000 -0.058 0.000 1.426 160 I HN 0.565 nan 8.210 nan 0.000 0.615 161 G N 2.624 111.377 108.800 -0.078 0.000 2.491 161 G HA2 0.464 4.427 3.960 0.005 0.000 0.242 161 G HA3 0.464 4.427 3.960 0.005 0.000 0.242 161 G C -0.307 174.558 174.900 -0.059 0.000 1.266 161 G CA -0.524 44.534 45.100 -0.070 0.000 0.844 161 G HN 0.876 nan 8.290 nan 0.000 0.571 162 I N -1.518 119.019 120.570 -0.055 0.000 3.567 162 I HA 0.861 5.034 4.170 0.005 0.000 0.302 162 I C 0.167 176.254 176.117 -0.049 0.000 1.158 162 I CA -1.134 60.136 61.300 -0.050 0.000 1.027 162 I CB 1.905 39.873 38.000 -0.053 0.000 1.363 162 I HN 0.600 nan 8.210 nan 0.000 0.480 163 T N -1.639 112.883 114.554 -0.053 0.000 2.927 163 T HA 0.483 4.836 4.350 0.005 0.000 0.286 163 T C 0.746 175.406 174.700 -0.067 0.000 1.040 163 T CA -0.574 61.494 62.100 -0.053 0.000 1.010 163 T CB 1.690 70.534 68.868 -0.040 0.000 1.177 163 T HN 0.387 nan 8.240 nan 0.000 0.546 164 V N 1.184 121.064 119.914 -0.057 0.000 2.427 164 V HA -0.033 4.090 4.120 0.005 0.000 0.248 164 V C 3.142 179.166 176.094 -0.117 0.000 1.051 164 V CA 2.180 64.440 62.300 -0.067 0.000 1.048 164 V CB -1.615 30.203 31.823 -0.007 0.000 0.666 164 V HN 1.044 nan 8.190 nan 0.000 0.456 165 A N -0.011 122.764 122.820 -0.075 0.000 1.902 165 A HA -0.250 4.072 4.320 0.005 0.000 0.217 165 A C 2.029 179.532 177.584 -0.134 0.000 1.181 165 A CA 1.937 53.924 52.037 -0.084 0.000 0.623 165 A CB -0.605 18.373 19.000 -0.036 0.000 0.818 165 A HN 0.537 nan 8.150 nan 0.000 0.443 166 D N -0.564 119.764 120.400 -0.121 0.000 2.106 166 D HA -0.209 4.434 4.640 0.005 0.000 0.191 166 D C 2.108 178.280 176.300 -0.213 0.000 0.997 166 D CA 1.935 55.856 54.000 -0.131 0.000 0.834 166 D CB -0.289 40.453 40.800 -0.096 0.000 0.956 166 D HN 0.502 nan 8.370 nan 0.000 0.448 167 R N 1.047 121.379 120.500 -0.281 0.000 2.075 167 R HA -0.008 4.335 4.340 0.005 0.000 0.232 167 R C 2.039 177.793 176.300 -0.911 0.000 1.126 167 R CA 1.659 57.482 56.100 -0.462 0.000 0.963 167 R CB -0.478 29.592 30.300 -0.383 0.000 0.858 167 R HN 0.079 nan 8.270 nan 0.000 0.435 168 A N 0.395 122.706 122.820 -0.847 0.000 2.015 168 A HA 0.037 4.360 4.320 0.005 0.000 0.219 168 A C 2.327 179.671 177.584 -0.400 0.000 1.163 168 A CA 1.362 52.890 52.037 -0.849 0.000 0.646 168 A CB -0.819 17.994 19.000 -0.312 0.000 0.806 168 A HN 0.517 nan 8.150 nan 0.000 0.448 169 A N -0.374 122.273 122.820 -0.287 0.000 1.972 169 A HA 0.102 4.425 4.320 0.005 0.000 0.219 169 A C 2.249 179.756 177.584 -0.127 0.000 1.169 169 A CA 1.697 53.642 52.037 -0.152 0.000 0.635 169 A CB -1.132 17.797 19.000 -0.118 0.000 0.810 169 A HN 0.740 nan 8.150 nan 0.000 0.446 170 G N -2.282 106.395 108.800 -0.206 0.000 2.598 170 G HA2 -0.063 3.900 3.960 0.005 0.000 0.215 170 G HA3 -0.063 3.900 3.960 0.005 0.000 0.215 170 G C 1.148 176.107 174.900 0.097 0.000 1.131 170 G CA 0.688 45.739 45.100 -0.083 0.000 0.785 170 G HN 0.600 nan 8.290 nan 0.000 0.539 171 W N -0.032 121.262 121.300 -0.010 0.000 2.630 171 W HA 0.369 5.031 4.660 0.004 0.000 0.275 171 W C 2.228 178.681 176.519 -0.110 0.000 1.192 171 W CA -0.361 56.949 57.345 -0.058 0.000 1.410 171 W CB -0.739 28.633 29.460 -0.147 0.000 1.075 171 W HN 0.133 nan 8.180 nan 0.000 0.581 172 I N 0.665 121.306 120.570 0.118 0.000 2.235 172 I HA -0.154 4.019 4.170 0.005 0.000 0.241 172 I C 2.630 178.736 176.117 -0.018 0.000 1.085 172 I CA 1.428 62.743 61.300 0.025 0.000 1.378 172 I CB -1.072 36.934 38.000 0.009 0.000 1.076 172 I HN -0.200 nan 8.210 nan 0.000 0.415 173 A N 1.633 124.436 122.820 -0.028 0.000 1.892 173 A HA -0.150 4.173 4.320 0.005 0.000 0.218 173 A C 0.038 177.557 177.584 -0.109 0.000 1.188 173 A CA 2.030 54.034 52.037 -0.054 0.000 0.631 173 A CB -2.076 16.898 19.000 -0.045 0.000 0.822 173 A HN 0.281 nan 8.150 nan 0.000 0.447 174 P HA -0.113 nan 4.420 nan 0.000 0.217 174 P C 1.458 178.379 177.300 -0.630 0.000 1.150 174 P CA 0.808 63.714 63.100 -0.324 0.000 0.832 174 P CB -0.188 31.420 31.700 -0.154 0.000 0.787 175 L N -0.361 120.698 121.223 -0.272 0.000 2.083 175 L HA -0.187 4.156 4.340 0.005 0.000 0.209 175 L C 2.374 179.184 176.870 -0.099 0.000 1.083 175 L CA 1.597 56.361 54.840 -0.127 0.000 0.752 175 L CB -0.899 41.154 42.059 -0.011 0.000 0.899 175 L HN 0.054 nan 8.230 nan 0.000 0.433 176 E N -0.198 119.943 120.200 -0.099 0.000 2.106 176 E HA -0.188 4.165 4.350 0.005 0.000 0.192 176 E C 2.342 178.908 176.600 -0.056 0.000 0.984 176 E CA 0.787 57.156 56.400 -0.052 0.000 0.806 176 E CB -0.012 29.663 29.700 -0.041 0.000 0.750 176 E HN 0.439 nan 8.360 nan 0.000 0.458 177 R N 0.060 120.480 120.500 -0.133 0.000 2.092 177 R HA -0.083 4.259 4.340 0.005 0.000 0.231 177 R C 2.184 178.488 176.300 0.006 0.000 1.119 177 R CA 1.026 57.074 56.100 -0.087 0.000 0.970 177 R CB -0.208 30.020 30.300 -0.121 0.000 0.864 177 R HN 0.297 nan 8.270 nan 0.000 0.440 178 H N 0.591 119.679 119.070 0.030 0.000 2.457 178 H HA -0.064 4.494 4.556 0.004 0.000 0.294 178 H C 2.071 177.424 175.328 0.041 0.000 1.064 178 H CA 0.689 56.754 56.048 0.029 0.000 1.330 178 H CB -0.229 29.545 29.762 0.020 0.000 1.395 178 H HN 0.161 nan 8.280 nan 0.000 0.541 179 L N 0.110 121.417 121.223 0.140 0.000 2.027 179 L HA -0.154 4.189 4.340 0.005 0.000 0.206 179 L C 2.276 179.209 176.870 0.105 0.000 1.074 179 L CA 0.912 55.819 54.840 0.111 0.000 0.745 179 L CB -0.206 41.898 42.059 0.075 0.000 0.898 179 L HN 0.193 nan 8.230 nan 0.000 0.433 180 L N 0.178 121.452 121.223 0.084 0.000 2.046 180 L HA -0.205 4.138 4.340 0.005 0.000 0.208 180 L C 2.702 179.633 176.870 0.102 0.000 1.077 180 L CA 1.634 56.521 54.840 0.079 0.000 0.747 180 L CB -0.674 41.417 42.059 0.055 0.000 0.896 180 L HN 0.142 nan 8.230 nan 0.000 0.432 181 R N -0.941 119.628 120.500 0.116 0.000 2.094 181 R HA -0.213 4.130 4.340 0.005 0.000 0.239 181 R C 2.342 178.739 176.300 0.162 0.000 1.137 181 R CA 1.973 58.152 56.100 0.132 0.000 0.943 181 R CB -0.668 29.716 30.300 0.139 0.000 0.850 181 R HN 0.387 nan 8.270 nan 0.000 0.433 182 L N 0.769 122.089 121.223 0.163 0.000 2.056 182 L HA -0.189 4.154 4.340 0.005 0.000 0.207 182 L C 2.065 179.086 176.870 0.252 0.000 1.078 182 L CA 1.527 56.494 54.840 0.212 0.000 0.749 182 L CB -0.200 41.969 42.059 0.184 0.000 0.901 182 L HN 0.288 nan 8.230 nan 0.000 0.433 183 E N -1.016 119.294 120.200 0.183 0.000 2.110 183 E HA -0.197 4.156 4.350 0.005 0.000 0.193 183 E C 1.916 178.601 176.600 0.141 0.000 0.988 183 E CA 1.810 58.303 56.400 0.155 0.000 0.804 183 E CB 0.025 29.791 29.700 0.110 0.000 0.745 183 E HN 0.480 nan 8.360 nan 0.000 0.458 184 T N 0.603 115.238 114.554 0.135 0.000 2.777 184 T HA -0.130 4.223 4.350 0.005 0.000 0.266 184 T C 1.474 176.231 174.700 0.095 0.000 1.040 184 T CA 0.813 62.972 62.100 0.099 0.000 1.141 184 T CB -0.322 68.600 68.868 0.090 0.000 0.868 184 T HN 0.166 nan 8.240 nan 0.000 0.444 185 F N 2.347 122.306 119.950 0.015 0.000 2.102 185 F HA 0.015 4.544 4.527 0.004 0.000 0.298 185 F C 2.456 178.197 175.800 -0.098 0.000 1.105 185 F CA 1.056 59.024 58.000 -0.054 0.000 1.239 185 F CB -0.529 38.457 39.000 -0.023 0.000 0.991 185 F HN 0.139 nan 8.300 nan 0.000 0.474 186 A N -0.277 122.663 122.820 0.199 0.000 2.131 186 A HA -0.233 4.090 4.320 0.005 0.000 0.220 186 A C 2.037 179.676 177.584 0.092 0.000 1.158 186 A CA 1.664 53.857 52.037 0.259 0.000 0.665 186 A CB -0.829 18.406 19.000 0.390 0.000 0.795 186 A HN 0.621 nan 8.150 nan 0.000 0.460 187 Q N -0.156 119.641 119.800 -0.006 0.000 2.002 187 Q HA -0.217 4.126 4.340 0.005 0.000 0.204 187 Q C 0.925 176.883 176.000 -0.071 0.000 0.988 187 Q CA 1.967 57.755 55.803 -0.025 0.000 0.843 187 Q CB -0.094 28.625 28.738 -0.032 0.000 0.908 187 Q HN 0.988 nan 8.270 nan 0.000 0.420 188 N N -2.888 115.704 118.700 -0.180 0.000 2.307 188 N HA 0.166 4.908 4.740 0.005 0.000 0.248 188 N C 0.526 175.802 175.510 -0.390 0.000 1.322 188 N CA 0.313 53.244 53.050 -0.198 0.000 0.861 188 N CB 0.527 38.932 38.487 -0.136 0.000 1.303 188 N HN 0.112 nan 8.380 nan 0.000 0.498 189 G N -0.518 107.852 108.800 -0.716 0.000 2.603 189 G HA2 0.088 4.051 3.960 0.005 0.000 0.214 189 G HA3 0.088 4.051 3.960 0.005 0.000 0.214 189 G C -0.374 173.864 174.900 -1.103 0.000 1.140 189 G CA 0.014 44.307 45.100 -1.344 0.000 0.800 189 G HN 0.226 nan 8.290 nan 0.000 0.533 190 F N 1.787 121.501 119.950 -0.394 0.000 2.335 190 F HA 0.674 5.204 4.527 0.005 0.000 0.365 190 F C 0.598 176.334 175.800 -0.106 0.000 1.122 190 F CA -1.310 56.578 58.000 -0.186 0.000 1.151 190 F CB 1.064 40.007 39.000 -0.095 0.000 1.282 190 F HN 0.086 nan 8.300 nan 0.000 0.513 191 A N 3.334 126.184 122.820 0.050 0.000 2.320 191 A HA 0.720 5.043 4.320 0.005 0.000 0.334 191 A C -0.868 176.945 177.584 0.381 0.000 1.147 191 A CA -0.830 51.282 52.037 0.124 0.000 0.820 191 A CB 1.031 20.001 19.000 -0.049 0.000 1.218 191 A HN 0.672 nan 8.150 nan 0.000 0.482 192 L N 0.450 121.880 121.223 0.344 0.000 2.456 192 L HA 0.357 4.700 4.340 0.005 0.000 0.272 192 L C 0.247 177.398 176.870 0.470 0.000 1.189 192 L CA 0.555 55.611 54.840 0.360 0.000 0.846 192 L CB 0.592 42.798 42.059 0.244 0.000 1.111 192 L HN 0.738 nan 8.230 nan 0.000 0.475 193 Q N 3.963 123.932 119.800 0.282 0.000 2.372 193 Q HA 0.403 4.746 4.340 0.005 0.000 0.259 193 Q C -1.788 174.324 176.000 0.188 0.000 0.993 193 Q CA 0.039 55.801 55.803 -0.067 0.000 0.854 193 Q CB 0.615 29.113 28.738 -0.401 0.000 1.231 193 Q HN 0.526 nan 8.270 nan 0.000 0.462 194 F N 3.428 123.338 119.950 -0.067 0.000 3.090 194 F HA 0.600 5.130 4.527 0.005 0.000 0.381 194 F C 0.146 175.892 175.800 -0.090 0.000 1.231 194 F CA -0.635 57.381 58.000 0.027 0.000 1.177 194 F CB 1.209 40.268 39.000 0.098 0.000 1.598 194 F HN 0.594 nan 8.300 nan 0.000 0.589 195 G N 1.608 110.195 108.800 -0.355 0.000 2.958 195 G HA2 0.450 4.413 3.960 0.005 0.000 0.225 195 G HA3 0.450 4.413 3.960 0.005 0.000 0.225 195 G C 0.646 175.374 174.900 -0.287 0.000 1.036 195 G CA 0.340 45.181 45.100 -0.432 0.000 0.880 195 G HN 1.343 nan 8.290 nan 0.000 0.557 196 G N -0.193 108.472 108.800 -0.225 0.000 2.796 196 G HA2 0.197 4.160 3.960 0.005 0.000 0.226 196 G HA3 0.197 4.160 3.960 0.005 0.000 0.226 196 G C 1.250 176.091 174.900 -0.099 0.000 1.381 196 G CA 0.455 45.432 45.100 -0.204 0.000 0.867 196 G HN 1.265 nan 8.290 nan 0.000 0.552 197 A N -0.670 122.077 122.820 -0.121 0.000 1.881 197 A HA 0.198 4.521 4.320 0.005 0.000 0.219 197 A C 2.560 180.094 177.584 -0.082 0.000 1.215 197 A CA 4.090 56.070 52.037 -0.096 0.000 0.648 197 A CB -0.748 18.204 19.000 -0.080 0.000 0.832 197 A HN 2.591 nan 8.150 nan 0.000 0.455 198 A N -2.820 119.962 122.820 -0.064 0.000 2.594 198 A HA 0.495 4.818 4.320 0.005 0.000 0.287 198 A C 1.403 178.973 177.584 -0.022 0.000 1.227 198 A CA 0.824 52.835 52.037 -0.043 0.000 0.952 198 A CB -0.652 18.321 19.000 -0.046 0.000 1.161 198 A HN 2.151 nan 8.150 nan 0.000 0.524 199 G N -0.612 108.187 108.800 -0.002 0.000 2.157 199 G HA2 -0.285 3.677 3.960 0.005 0.000 0.248 199 G HA3 -0.285 3.677 3.960 0.005 0.000 0.248 199 G C 0.870 175.686 174.900 -0.141 0.000 0.979 199 G CA 1.256 46.316 45.100 -0.067 0.000 0.650 199 G HN 1.347 nan 8.290 nan 0.000 0.529 200 T N -1.516 112.961 114.554 -0.128 0.000 3.023 200 T HA 0.515 4.868 4.350 0.005 0.000 0.253 200 T C 1.162 175.765 174.700 -0.162 0.000 1.038 200 T CA 0.517 62.541 62.100 -0.127 0.000 0.962 200 T CB 0.115 68.930 68.868 -0.089 0.000 1.018 200 T HN 1.227 nan 8.240 nan 0.000 0.521 201 L N 2.433 123.520 121.223 -0.228 0.000 3.795 201 L HA -0.163 4.180 4.340 0.005 0.000 0.489 201 L C 1.698 178.456 176.870 -0.188 0.000 1.259 201 L CA 0.617 55.287 54.840 -0.283 0.000 0.765 201 L CB -1.180 40.677 42.059 -0.337 0.000 1.519 201 L HN 0.533 nan 8.230 nan 0.000 0.842 202 E N -0.052 120.050 120.200 -0.164 0.000 2.427 202 E HA -0.124 4.229 4.350 0.005 0.000 0.196 202 E C 1.264 177.800 176.600 -0.108 0.000 1.028 202 E CA 0.599 56.932 56.400 -0.111 0.000 0.864 202 E CB 0.210 29.856 29.700 -0.090 0.000 0.813 202 E HN 0.520 nan 8.360 nan 0.000 0.514 203 K N 0.595 120.884 120.400 -0.185 0.000 2.305 203 K HA 0.169 4.492 4.320 0.005 0.000 0.199 203 K C 2.053 178.612 176.600 -0.068 0.000 1.047 203 K CA 0.330 56.485 56.287 -0.220 0.000 0.976 203 K CB 0.223 32.330 32.500 -0.655 0.000 0.765 203 K HN 0.277 nan 8.250 nan 0.000 0.474 204 L N -0.748 120.437 121.223 -0.062 0.000 2.513 204 L HA 0.123 4.466 4.340 0.005 0.000 0.222 204 L C 1.368 178.259 176.870 0.035 0.000 1.096 204 L CA 0.362 55.222 54.840 0.033 0.000 0.857 204 L CB -0.486 41.586 42.059 0.022 0.000 1.026 204 L HN 0.237 nan 8.230 nan 0.000 0.469 205 G N 1.302 110.104 108.800 0.003 0.000 2.611 205 G HA2 -0.388 3.575 3.960 0.005 0.000 0.301 205 G HA3 -0.388 3.575 3.960 0.005 0.000 0.301 205 G C 0.424 175.325 174.900 0.002 0.000 1.233 205 G CA 0.552 45.655 45.100 0.005 0.000 0.993 205 G HN 0.261 nan 8.290 nan 0.000 0.553 206 D N 1.194 121.599 120.400 0.009 0.000 2.350 206 D HA -0.009 4.634 4.640 0.005 0.000 0.216 206 D C 2.079 178.386 176.300 0.011 0.000 0.968 206 D CA 0.918 54.922 54.000 0.006 0.000 0.894 206 D CB -0.343 40.460 40.800 0.006 0.000 0.909 206 D HN 0.531 nan 8.370 nan 0.000 0.520 207 N N -0.179 118.534 118.700 0.021 0.000 2.398 207 N HA 0.091 4.834 4.740 0.005 0.000 0.188 207 N C 1.624 177.160 175.510 0.043 0.000 1.122 207 N CA 0.079 53.145 53.050 0.028 0.000 0.866 207 N CB 0.452 38.960 38.487 0.034 0.000 0.970 207 N HN 0.023 nan 8.380 nan 0.000 0.462 208 A N 1.080 123.921 122.820 0.034 0.000 1.873 208 A HA -0.132 4.190 4.320 0.005 0.000 0.218 208 A C 2.329 179.955 177.584 0.071 0.000 1.193 208 A CA 2.034 54.097 52.037 0.043 0.000 0.629 208 A CB -1.301 17.688 19.000 -0.017 0.000 0.826 208 A HN 0.377 nan 8.150 nan 0.000 0.447 209 G N -0.961 107.863 108.800 0.040 0.000 2.418 209 G HA2 0.034 3.996 3.960 0.005 0.000 0.217 209 G HA3 0.034 3.996 3.960 0.005 0.000 0.217 209 G C 1.696 176.621 174.900 0.042 0.000 1.158 209 G CA 1.466 46.590 45.100 0.040 0.000 0.771 209 G HN 0.859 nan 8.290 nan 0.000 0.545 210 A N -0.117 122.721 122.820 0.030 0.000 1.970 210 A HA 0.243 4.566 4.320 0.005 0.000 0.216 210 A C 2.561 180.152 177.584 0.011 0.000 1.170 210 A CA 1.434 53.479 52.037 0.014 0.000 0.645 210 A CB -0.375 18.625 19.000 0.001 0.000 0.816 210 A HN 0.215 nan 8.150 nan 0.000 0.447 211 V N 0.133 120.069 119.914 0.037 0.000 2.270 211 V HA -0.251 3.872 4.120 0.005 0.000 0.245 211 V C 2.640 178.731 176.094 -0.004 0.000 1.043 211 V CA 2.302 64.615 62.300 0.023 0.000 1.014 211 V CB -0.766 31.120 31.823 0.106 0.000 0.645 211 V HN 0.691 nan 8.190 nan 0.000 0.447 212 R N 0.246 120.819 120.500 0.121 0.000 2.083 212 R HA -0.201 4.141 4.340 0.005 0.000 0.237 212 R C 2.273 178.592 176.300 0.032 0.000 1.137 212 R CA 1.886 58.066 56.100 0.134 0.000 0.951 212 R CB -0.529 29.942 30.300 0.285 0.000 0.851 212 R HN 0.484 nan 8.270 nan 0.000 0.434 213 A N 0.571 123.409 122.820 0.030 0.000 1.877 213 A HA -0.232 4.091 4.320 0.005 0.000 0.216 213 A C 1.856 179.427 177.584 -0.021 0.000 1.186 213 A CA 2.009 54.051 52.037 0.008 0.000 0.620 213 A CB -0.809 18.196 19.000 0.009 0.000 0.822 213 A HN 0.544 nan 8.150 nan 0.000 0.443 214 D N -0.827 119.549 120.400 -0.041 0.000 2.097 214 D HA -0.142 4.500 4.640 0.005 0.000 0.195 214 D C 1.809 178.053 176.300 -0.093 0.000 0.989 214 D CA 1.313 55.275 54.000 -0.063 0.000 0.827 214 D CB -0.171 40.585 40.800 -0.073 0.000 0.966 214 D HN 0.243 nan 8.370 nan 0.000 0.456 215 L N 0.422 121.556 121.223 -0.148 0.000 2.042 215 L HA -0.054 4.289 4.340 0.005 0.000 0.210 215 L C 2.068 178.862 176.870 -0.127 0.000 1.076 215 L CA 2.180 56.891 54.840 -0.215 0.000 0.749 215 L CB -0.985 40.822 42.059 -0.420 0.000 0.893 215 L HN 0.078 nan 8.230 nan 0.000 0.432 216 A N -0.762 122.019 122.820 -0.066 0.000 1.898 216 A HA -0.241 4.082 4.320 0.005 0.000 0.216 216 A C 2.466 180.047 177.584 -0.005 0.000 1.181 216 A CA 1.859 53.894 52.037 -0.003 0.000 0.620 216 A CB -0.595 18.425 19.000 0.034 0.000 0.819 216 A HN 0.504 nan 8.150 nan 0.000 0.442 217 K N -0.427 119.962 120.400 -0.019 0.000 2.057 217 K HA -0.135 4.188 4.320 0.005 0.000 0.207 217 K C 2.286 178.872 176.600 -0.022 0.000 1.049 217 K CA 1.341 57.618 56.287 -0.017 0.000 0.931 217 K CB -0.168 32.320 32.500 -0.021 0.000 0.714 217 K HN 0.425 nan 8.250 nan 0.000 0.440 218 R N 0.209 120.686 120.500 -0.039 0.000 2.105 218 R HA -0.082 4.261 4.340 0.005 0.000 0.239 218 R C 2.087 178.370 176.300 -0.028 0.000 1.135 218 R CA 1.244 57.319 56.100 -0.041 0.000 0.967 218 R CB -0.150 30.110 30.300 -0.066 0.000 0.861 218 R HN 0.242 nan 8.270 nan 0.000 0.442 219 L N -0.738 120.473 121.223 -0.021 0.000 2.567 219 L HA 0.205 4.548 4.340 0.005 0.000 0.225 219 L C 0.988 177.865 176.870 0.010 0.000 1.119 219 L CA 0.275 55.115 54.840 0.001 0.000 0.871 219 L CB 0.242 42.315 42.059 0.023 0.000 1.036 219 L HN 0.427 nan 8.230 nan 0.000 0.459 220 G N 1.036 109.841 108.800 0.008 0.000 2.176 220 G HA2 -0.259 3.703 3.960 0.005 0.000 0.252 220 G HA3 -0.259 3.703 3.960 0.005 0.000 0.252 220 G C -0.044 174.875 174.900 0.032 0.000 1.024 220 G CA 0.072 45.179 45.100 0.012 0.000 0.755 220 G HN 0.233 nan 8.290 nan 0.000 0.507 221 L N -0.479 120.772 121.223 0.046 0.000 2.313 221 L HA 0.828 5.171 4.340 0.005 0.000 0.268 221 L C 0.944 177.852 176.870 0.063 0.000 1.010 221 L CA -0.879 54.008 54.840 0.079 0.000 0.814 221 L CB 1.837 43.967 42.059 0.119 0.000 1.304 221 L HN 0.273 nan 8.230 nan 0.000 0.441 222 A N 0.526 123.381 122.820 0.059 0.000 2.401 222 A HA 0.177 4.500 4.320 0.005 0.000 0.259 222 A C -0.492 177.127 177.584 0.059 0.000 1.103 222 A CA -0.197 51.855 52.037 0.025 0.000 0.789 222 A CB 0.153 19.132 19.000 -0.035 0.000 1.035 222 A HN 0.674 nan 8.150 nan 0.000 0.491 223 D N 1.274 121.701 120.400 0.044 0.000 2.365 223 D HA 0.433 5.076 4.640 0.005 0.000 0.237 223 D C 0.026 176.362 176.300 0.059 0.000 1.190 223 D CA 0.225 54.264 54.000 0.065 0.000 0.867 223 D CB 0.067 40.893 40.800 0.043 0.000 1.050 223 D HN 0.428 nan 8.370 nan 0.000 0.491 224 R N 3.041 123.603 120.500 0.103 0.000 2.837 224 R HA 0.586 4.929 4.340 0.005 0.000 0.271 224 R C -2.402 173.981 176.300 0.138 0.000 0.993 224 R CA -1.916 54.240 56.100 0.094 0.000 0.931 224 R CB 1.487 31.828 30.300 0.069 0.000 1.206 224 R HN 0.267 nan 8.270 nan 0.000 0.474 225 P HA 0.011 nan 4.420 nan 0.000 0.269 225 P C -1.192 176.167 177.300 0.097 0.000 1.215 225 P CA -0.339 62.798 63.100 0.062 0.000 0.780 225 P CB 0.488 32.202 31.700 0.022 0.000 0.898 226 Q N 2.089 121.848 119.800 -0.067 0.000 2.369 226 Q HA -0.023 4.320 4.340 0.005 0.000 0.295 226 Q C -0.425 175.479 176.000 -0.160 0.000 1.075 226 Q CA 0.604 56.230 55.803 -0.294 0.000 0.941 226 Q CB -0.073 28.255 28.738 -0.684 0.000 1.260 226 Q HN 0.606 nan 8.270 nan 0.000 0.417 227 W N 2.079 123.251 121.300 -0.214 0.000 1.433 227 W HA 0.323 4.986 4.660 0.004 0.000 0.307 227 W C -0.626 175.857 176.519 -0.060 0.000 0.846 227 W CA -0.741 56.541 57.345 -0.105 0.000 2.535 227 W CB -1.221 28.212 29.460 -0.045 0.000 1.570 227 W HN 0.907 nan 8.180 nan 0.000 0.544 228 H N 2.272 121.179 119.070 -0.271 0.000 2.390 228 H HA -0.213 4.346 4.556 0.005 0.000 0.298 228 H C 1.551 176.744 175.328 -0.226 0.000 1.106 228 H CA 2.325 58.155 56.048 -0.363 0.000 1.297 228 H CB 0.164 29.717 29.762 -0.349 0.000 1.375 228 H HN 0.182 nan 8.280 nan 0.000 0.509 229 N N -0.148 118.572 118.700 0.033 0.000 2.200 229 N HA -0.014 4.728 4.740 0.005 0.000 0.224 229 N C -0.719 174.838 175.510 0.078 0.000 1.179 229 N CA -0.054 53.013 53.050 0.028 0.000 0.877 229 N CB 0.382 38.873 38.487 0.007 0.000 1.072 229 N HN 0.262 nan 8.380 nan 0.000 0.519 230 Q N 0.723 120.613 119.800 0.150 0.000 2.506 230 Q HA 0.390 4.733 4.340 0.005 0.000 0.242 230 Q C -0.298 175.834 176.000 0.219 0.000 1.060 230 Q CA -0.519 55.380 55.803 0.160 0.000 0.826 230 Q CB 1.208 30.043 28.738 0.163 0.000 1.169 230 Q HN 0.126 nan 8.270 nan 0.000 0.521 231 R N 1.651 122.239 120.500 0.148 0.000 2.586 231 R HA 0.020 4.363 4.340 0.005 0.000 0.336 231 R C 0.446 176.776 176.300 0.051 0.000 1.060 231 R CA 0.070 56.265 56.100 0.159 0.000 1.079 231 R CB 0.208 30.611 30.300 0.171 0.000 1.317 231 R HN 0.678 nan 8.270 nan 0.000 0.568 232 D N 0.016 120.422 120.400 0.009 0.000 2.219 232 D HA -0.101 4.542 4.640 0.005 0.000 0.205 232 D C 1.487 177.773 176.300 -0.023 0.000 0.970 232 D CA 1.185 55.168 54.000 -0.029 0.000 0.851 232 D CB -0.151 40.636 40.800 -0.022 0.000 0.943 232 D HN 0.220 nan 8.370 nan 0.000 0.488 233 G N 1.293 110.061 108.800 -0.054 0.000 2.403 233 G HA2 -0.105 3.858 3.960 0.005 0.000 0.216 233 G HA3 -0.105 3.858 3.960 0.005 0.000 0.216 233 G C 1.750 176.707 174.900 0.094 0.000 1.154 233 G CA 0.311 45.407 45.100 -0.008 0.000 0.784 233 G HN 0.172 nan 8.290 nan 0.000 0.538 234 I N 1.945 122.545 120.570 0.050 0.000 2.163 234 I HA -0.168 4.005 4.170 0.005 0.000 0.243 234 I C 3.207 179.389 176.117 0.108 0.000 1.085 234 I CA 1.441 62.826 61.300 0.141 0.000 1.347 234 I CB -1.309 36.805 38.000 0.189 0.000 1.044 234 I HN 0.260 nan 8.210 nan 0.000 0.408 235 A N 0.309 123.130 122.820 0.001 0.000 1.898 235 A HA -0.218 4.104 4.320 0.005 0.000 0.216 235 A C 2.380 179.933 177.584 -0.052 0.000 1.181 235 A CA 1.559 53.525 52.037 -0.119 0.000 0.620 235 A CB -0.657 18.104 19.000 -0.399 0.000 0.819 235 A HN 0.498 nan 8.150 nan 0.000 0.442 236 E N -1.273 118.919 120.200 -0.013 0.000 2.085 236 E HA -0.223 4.130 4.350 0.005 0.000 0.194 236 E C 1.758 178.284 176.600 -0.122 0.000 0.994 236 E CA 1.452 57.855 56.400 0.004 0.000 0.801 236 E CB -0.256 29.509 29.700 0.108 0.000 0.743 236 E HN 0.575 nan 8.360 nan 0.000 0.453 237 F N 1.010 120.720 119.950 -0.400 0.000 2.146 237 F HA -0.064 4.465 4.527 0.004 0.000 0.298 237 F C 2.066 177.700 175.800 -0.277 0.000 1.096 237 F CA 1.488 59.109 58.000 -0.631 0.000 1.275 237 F CB -0.566 38.091 39.000 -0.572 0.000 1.008 237 F HN 0.068 nan 8.300 nan 0.000 0.480 238 A N -0.003 122.719 122.820 -0.163 0.000 1.930 238 A HA -0.216 4.107 4.320 0.005 0.000 0.217 238 A C 2.020 179.504 177.584 -0.168 0.000 1.175 238 A CA 1.718 53.649 52.037 -0.175 0.000 0.627 238 A CB -1.189 17.799 19.000 -0.019 0.000 0.815 238 A HN 0.535 nan 8.150 nan 0.000 0.443 239 N N 0.020 118.662 118.700 -0.097 0.000 2.061 239 N HA -0.157 4.586 4.740 0.005 0.000 0.193 239 N C 1.545 176.956 175.510 -0.166 0.000 1.030 239 N CA 1.839 54.846 53.050 -0.072 0.000 0.856 239 N CB -0.392 38.095 38.487 0.000 0.000 1.023 239 N HN 0.466 nan 8.380 nan 0.000 0.424 240 L N -0.498 120.575 121.223 -0.249 0.000 2.017 240 L HA -0.167 4.176 4.340 0.005 0.000 0.208 240 L C 1.966 178.630 176.870 -0.343 0.000 1.073 240 L CA 0.663 55.324 54.840 -0.300 0.000 0.745 240 L CB -0.406 41.442 42.059 -0.352 0.000 0.894 240 L HN 0.257 nan 8.230 nan 0.000 0.432 241 L N -0.730 120.236 121.223 -0.427 0.000 2.013 241 L HA -0.295 4.048 4.340 0.005 0.000 0.212 241 L C 2.807 179.553 176.870 -0.206 0.000 1.073 241 L CA 2.033 56.669 54.840 -0.339 0.000 0.753 241 L CB -1.377 40.455 42.059 -0.378 0.000 0.890 241 L HN 0.249 nan 8.230 nan 0.000 0.432 242 S N -1.307 114.286 115.700 -0.178 0.000 2.402 242 S HA -0.120 4.353 4.470 0.005 0.000 0.229 242 S C 1.979 176.498 174.600 -0.136 0.000 1.021 242 S CA 0.608 58.739 58.200 -0.116 0.000 0.974 242 S CB -0.150 62.994 63.200 -0.094 0.000 0.800 242 S HN 0.226 nan 8.310 nan 0.000 0.484 243 L N 1.350 122.439 121.223 -0.224 0.000 2.083 243 L HA -0.014 4.329 4.340 0.005 0.000 0.209 243 L C 2.359 178.941 176.870 -0.481 0.000 1.083 243 L CA 1.320 55.949 54.840 -0.351 0.000 0.752 243 L CB -0.902 40.859 42.059 -0.496 0.000 0.899 243 L HN 0.204 nan 8.230 nan 0.000 0.433 244 V N -0.952 118.726 119.914 -0.392 0.000 2.283 244 V HA -0.250 3.873 4.120 0.005 0.000 0.243 244 V C 2.574 178.662 176.094 -0.011 0.000 1.039 244 V CA 1.939 64.137 62.300 -0.170 0.000 1.016 244 V CB -1.166 30.602 31.823 -0.093 0.000 0.650 244 V HN 0.648 nan 8.190 nan 0.000 0.449 245 T N -0.872 113.674 114.554 -0.013 0.000 2.759 245 T HA -0.146 4.207 4.350 0.005 0.000 0.269 245 T C 1.986 176.725 174.700 0.064 0.000 1.042 245 T CA 1.622 63.752 62.100 0.049 0.000 1.140 245 T CB -1.004 67.905 68.868 0.069 0.000 0.864 245 T HN 0.486 nan 8.240 nan 0.000 0.455 246 G N 1.229 110.051 108.800 0.036 0.000 2.446 246 G HA2 -0.208 3.755 3.960 0.005 0.000 0.217 246 G HA3 -0.208 3.755 3.960 0.005 0.000 0.217 246 G C 1.735 176.699 174.900 0.108 0.000 1.168 246 G CA 1.421 46.556 45.100 0.059 0.000 0.771 246 G HN 0.524 nan 8.290 nan 0.000 0.551 247 T N 1.147 115.790 114.554 0.150 0.000 2.777 247 T HA 0.015 4.368 4.350 0.005 0.000 0.266 247 T C 2.413 177.230 174.700 0.194 0.000 1.040 247 T CA 0.754 62.978 62.100 0.208 0.000 1.141 247 T CB -0.169 68.880 68.868 0.302 0.000 0.868 247 T HN 0.135 nan 8.240 nan 0.000 0.444 248 L N 0.512 121.835 121.223 0.166 0.000 2.201 248 L HA 0.043 4.385 4.340 0.005 0.000 0.212 248 L C 2.899 179.863 176.870 0.157 0.000 1.105 248 L CA 1.034 55.986 54.840 0.186 0.000 0.775 248 L CB -0.727 41.422 42.059 0.151 0.000 0.913 248 L HN 0.338 nan 8.230 nan 0.000 0.440 249 G N -0.310 108.558 108.800 0.114 0.000 2.408 249 G HA2 -0.233 3.730 3.960 0.005 0.000 0.217 249 G HA3 -0.233 3.730 3.960 0.005 0.000 0.217 249 G C 1.728 176.671 174.900 0.071 0.000 1.150 249 G CA 0.248 45.392 45.100 0.073 0.000 0.776 249 G HN 0.114 nan 8.290 nan 0.000 0.542 250 K N 0.454 120.929 120.400 0.124 0.000 2.057 250 K HA -0.067 4.256 4.320 0.005 0.000 0.206 250 K C 2.108 178.821 176.600 0.188 0.000 1.050 250 K CA 0.909 57.291 56.287 0.159 0.000 0.935 250 K CB -0.521 32.101 32.500 0.203 0.000 0.715 250 K HN 0.358 nan 8.250 nan 0.000 0.439 251 F N 0.995 120.923 119.950 -0.037 0.000 2.046 251 F HA -0.201 4.329 4.527 0.005 0.000 0.297 251 F C 2.099 177.716 175.800 -0.305 0.000 1.123 251 F CA 2.007 59.781 58.000 -0.376 0.000 1.199 251 F CB -0.675 38.034 39.000 -0.485 0.000 0.972 251 F HN 0.152 nan 8.300 nan 0.000 0.474 252 G N -0.496 108.052 108.800 -0.421 0.000 2.476 252 G HA2 -0.406 3.557 3.960 0.005 0.000 0.218 252 G HA3 -0.406 3.557 3.960 0.005 0.000 0.218 252 G C 1.351 176.082 174.900 -0.281 0.000 1.164 252 G CA 1.118 45.949 45.100 -0.448 0.000 0.768 252 G HN 0.442 nan 8.290 nan 0.000 0.560 253 Q N 0.551 120.274 119.800 -0.128 0.000 2.124 253 Q HA -0.070 4.273 4.340 0.005 0.000 0.202 253 Q C 2.033 178.004 176.000 -0.048 0.000 0.977 253 Q CA 1.849 57.615 55.803 -0.062 0.000 0.850 253 Q CB -0.321 28.418 28.738 0.000 0.000 0.901 253 Q HN 0.425 nan 8.270 nan 0.000 0.429 254 D N -0.548 119.852 120.400 -0.000 0.000 2.144 254 D HA -0.119 4.524 4.640 0.005 0.000 0.200 254 D C 1.567 177.869 176.300 0.005 0.000 0.978 254 D CA 0.819 54.877 54.000 0.097 0.000 0.833 254 D CB -0.032 41.005 40.800 0.395 0.000 0.961 254 D HN 0.277 nan 8.370 nan 0.000 0.470 255 I N 0.994 121.454 120.570 -0.184 0.000 2.286 255 I HA -0.097 4.076 4.170 0.005 0.000 0.245 255 I C 2.413 178.438 176.117 -0.153 0.000 1.104 255 I CA 0.562 61.726 61.300 -0.226 0.000 1.397 255 I CB -1.285 36.412 38.000 -0.506 0.000 1.072 255 I HN -0.113 nan 8.210 nan 0.000 0.417 256 A N 0.936 123.657 122.820 -0.165 0.000 1.908 256 A HA -0.166 4.157 4.320 0.005 0.000 0.218 256 A C 2.408 179.939 177.584 -0.089 0.000 1.181 256 A CA 1.352 53.318 52.037 -0.118 0.000 0.627 256 A CB -0.841 18.093 19.000 -0.111 0.000 0.818 256 A HN 0.390 nan 8.150 nan 0.000 0.445 257 L N -1.427 119.745 121.223 -0.085 0.000 2.093 257 L HA -0.146 4.197 4.340 0.005 0.000 0.208 257 L C 2.785 179.593 176.870 -0.103 0.000 1.085 257 L CA 1.292 56.072 54.840 -0.100 0.000 0.755 257 L CB -0.320 41.670 42.059 -0.115 0.000 0.904 257 L HN 0.427 nan 8.230 nan 0.000 0.435 258 M N -1.240 118.325 119.600 -0.058 0.000 2.254 258 M HA -0.101 4.382 4.480 0.005 0.000 0.265 258 M C 2.403 178.690 176.300 -0.021 0.000 1.066 258 M CA 1.404 56.692 55.300 -0.020 0.000 1.123 258 M CB -0.299 32.328 32.600 0.044 0.000 1.388 258 M HN 0.275 nan 8.290 nan 0.000 0.425 259 A N 0.273 123.069 122.820 -0.039 0.000 1.930 259 A HA -0.200 4.123 4.320 0.005 0.000 0.217 259 A C 1.936 179.497 177.584 -0.038 0.000 1.175 259 A CA 1.918 53.932 52.037 -0.039 0.000 0.627 259 A CB -0.651 18.316 19.000 -0.056 0.000 0.815 259 A HN 0.546 nan 8.150 nan 0.000 0.443 260 E N 0.045 120.215 120.200 -0.051 0.000 2.051 260 E HA -0.171 4.182 4.350 0.005 0.000 0.192 260 E C 1.804 178.381 176.600 -0.038 0.000 0.991 260 E CA 1.455 57.826 56.400 -0.047 0.000 0.799 260 E CB -0.295 29.370 29.700 -0.059 0.000 0.748 260 E HN 0.630 nan 8.360 nan 0.000 0.449 261 I N -0.141 120.402 120.570 -0.046 0.000 2.179 261 I HA -0.148 4.025 4.170 0.005 0.000 0.242 261 I C 2.051 178.169 176.117 0.001 0.000 1.088 261 I CA 1.351 62.638 61.300 -0.022 0.000 1.357 261 I CB -0.368 37.617 38.000 -0.025 0.000 1.051 261 I HN 0.545 nan 8.210 nan 0.000 0.409 262 G N 0.076 108.876 108.800 0.001 0.000 2.176 262 G HA2 -0.304 3.659 3.960 0.005 0.000 0.253 262 G HA3 -0.304 3.659 3.960 0.005 0.000 0.253 262 G C 1.049 175.959 174.900 0.017 0.000 0.979 262 G CA 0.664 45.767 45.100 0.005 0.000 0.641 262 G HN 0.472 nan 8.290 nan 0.000 0.530 263 S N -0.939 114.779 115.700 0.029 0.000 2.511 263 S HA 0.363 4.836 4.470 0.005 0.000 0.214 263 S C 0.965 175.587 174.600 0.038 0.000 0.997 263 S CA 0.816 59.036 58.200 0.032 0.000 0.908 263 S CB 0.434 63.657 63.200 0.038 0.000 0.803 263 S HN 0.469 nan 8.310 nan 0.000 0.504 264 E N 0.499 120.728 120.200 0.048 0.000 2.812 264 E HA 0.497 4.850 4.350 0.005 0.000 0.211 264 E C -0.901 175.736 176.600 0.061 0.000 0.986 264 E CA -0.064 56.369 56.400 0.055 0.000 1.119 264 E CB 0.990 30.735 29.700 0.075 0.000 1.046 264 E HN 0.458 nan 8.360 nan 0.000 0.474 265 I N 0.490 121.090 120.570 0.049 0.000 2.775 265 I HA 0.370 4.543 4.170 0.005 0.000 0.295 265 I C -1.643 174.493 176.117 0.031 0.000 1.287 265 I CA -0.762 60.568 61.300 0.049 0.000 1.029 265 I CB 1.761 39.792 38.000 0.051 0.000 1.282 265 I HN -0.126 nan 8.210 nan 0.000 0.426 266 R N 6.908 127.427 120.500 0.032 0.000 2.439 266 R HA 0.622 4.965 4.340 0.005 0.000 0.310 266 R C -1.109 175.200 176.300 0.016 0.000 0.955 266 R CA -0.625 55.488 56.100 0.021 0.000 0.853 266 R CB 1.998 32.312 30.300 0.023 0.000 1.171 266 R HN 0.493 nan 8.270 nan 0.000 0.449 267 L N 0.655 121.879 121.223 0.003 0.000 2.657 267 L HA 0.564 4.907 4.340 0.005 0.000 0.240 267 L C 0.691 177.559 176.870 -0.002 0.000 1.151 267 L CA -0.447 54.389 54.840 -0.005 0.000 0.831 267 L CB 1.207 43.252 42.059 -0.023 0.000 1.539 267 L HN 0.707 nan 8.230 nan 0.000 0.511 282 P HA 0.332 nan 4.420 nan 0.000 0.214 282 P C 1.138 178.379 177.300 -0.100 0.000 1.826 282 P CA 0.003 63.050 63.100 -0.088 0.000 0.977 282 P CB 0.382 32.024 31.700 -0.098 0.000 1.930 283 V N 0.745 120.603 119.914 -0.094 0.000 2.332 283 V HA -0.289 3.834 4.120 0.005 0.000 0.248 283 V C 2.239 178.253 176.094 -0.133 0.000 1.055 283 V CA 1.875 64.112 62.300 -0.106 0.000 1.038 283 V CB -0.902 30.857 31.823 -0.107 0.000 0.651 283 V HN 0.324 nan 8.190 nan 0.000 0.450 284 N N 0.586 119.205 118.700 -0.135 0.000 2.104 284 N HA -0.145 4.598 4.740 0.005 0.000 0.190 284 N C 1.875 177.291 175.510 -0.158 0.000 1.024 284 N CA 1.770 54.734 53.050 -0.143 0.000 0.853 284 N CB -0.532 37.884 38.487 -0.119 0.000 1.008 284 N HN 0.524 nan 8.380 nan 0.000 0.424 285 A N 1.126 123.836 122.820 -0.183 0.000 1.969 285 A HA -0.110 4.213 4.320 0.005 0.000 0.218 285 A C 2.048 179.536 177.584 -0.160 0.000 1.169 285 A CA 1.239 53.135 52.037 -0.234 0.000 0.635 285 A CB -0.334 18.512 19.000 -0.257 0.000 0.810 285 A HN 0.344 nan 8.150 nan 0.000 0.445 286 E N -1.025 119.105 120.200 -0.117 0.000 2.158 286 E HA -0.078 4.275 4.350 0.005 0.000 0.191 286 E C 1.883 178.456 176.600 -0.044 0.000 0.982 286 E CA 1.246 57.602 56.400 -0.073 0.000 0.823 286 E CB -0.203 29.460 29.700 -0.061 0.000 0.766 286 E HN 0.536 nan 8.360 nan 0.000 0.468 287 T N 1.627 116.137 114.554 -0.073 0.000 2.821 287 T HA -0.075 4.278 4.350 0.005 0.000 0.267 287 T C 1.915 176.629 174.700 0.023 0.000 1.046 287 T CA 0.689 62.756 62.100 -0.055 0.000 1.139 287 T CB -0.072 68.662 68.868 -0.224 0.000 0.871 287 T HN 0.087 nan 8.240 nan 0.000 0.454 288 L N 0.727 121.943 121.223 -0.012 0.000 2.056 288 L HA -0.073 4.270 4.340 0.005 0.000 0.207 288 L C 2.638 179.536 176.870 0.048 0.000 1.078 288 L CA 0.920 55.776 54.840 0.027 0.000 0.749 288 L CB -0.754 41.297 42.059 -0.013 0.000 0.901 288 L HN 0.159 nan 8.230 nan 0.000 0.433 289 V N -0.616 119.308 119.914 0.017 0.000 2.343 289 V HA -0.281 3.841 4.120 0.005 0.000 0.247 289 V C 2.550 178.685 176.094 0.067 0.000 1.051 289 V CA 2.302 64.621 62.300 0.032 0.000 1.036 289 V CB -0.936 30.890 31.823 0.005 0.000 0.654 289 V HN 0.469 nan 8.190 nan 0.000 0.451 290 T N 0.652 115.255 114.554 0.080 0.000 2.674 290 T HA -0.132 4.221 4.350 0.005 0.000 0.265 290 T C 1.875 176.673 174.700 0.163 0.000 1.039 290 T CA 1.672 63.840 62.100 0.113 0.000 1.150 290 T CB -0.333 68.619 68.868 0.141 0.000 0.864 290 T HN 0.326 nan 8.240 nan 0.000 0.427 291 L N 0.673 122.010 121.223 0.189 0.000 2.141 291 L HA -0.026 4.316 4.340 0.005 0.000 0.209 291 L C 2.981 179.994 176.870 0.238 0.000 1.094 291 L CA 0.880 55.869 54.840 0.248 0.000 0.763 291 L CB -0.671 41.540 42.059 0.254 0.000 0.908 291 L HN 0.233 nan 8.230 nan 0.000 0.437 292 A N 0.437 123.351 122.820 0.157 0.000 1.858 292 A HA -0.184 4.139 4.320 0.005 0.000 0.216 292 A C 2.411 180.060 177.584 0.109 0.000 1.190 292 A CA 1.377 53.483 52.037 0.114 0.000 0.617 292 A CB -0.429 18.622 19.000 0.085 0.000 0.827 292 A HN 0.304 nan 8.150 nan 0.000 0.443 293 R N -1.931 118.636 120.500 0.113 0.000 2.148 293 R HA -0.086 4.257 4.340 0.005 0.000 0.227 293 R C 1.958 178.331 176.300 0.121 0.000 1.103 293 R CA 1.292 57.446 56.100 0.091 0.000 0.983 293 R CB -0.577 29.768 30.300 0.076 0.000 0.874 293 R HN 0.603 nan 8.270 nan 0.000 0.451 294 F N 2.306 122.271 119.950 0.026 0.000 2.075 294 F HA -0.163 4.366 4.527 0.005 0.000 0.297 294 F C 1.763 177.578 175.800 0.025 0.000 1.113 294 F CA 1.599 59.614 58.000 0.025 0.000 1.218 294 F CB -0.447 38.584 39.000 0.052 0.000 0.984 294 F HN -0.037 nan 8.300 nan 0.000 0.472 295 N N -0.382 118.352 118.700 0.057 0.000 2.396 295 N HA -0.077 4.665 4.740 0.005 0.000 0.180 295 N C 1.709 177.157 175.510 -0.103 0.000 1.028 295 N CA 0.560 53.565 53.050 -0.074 0.000 0.893 295 N CB -0.175 38.337 38.487 0.041 0.000 0.967 295 N HN 0.369 nan 8.380 nan 0.000 0.440 296 A N 0.193 122.979 122.820 -0.057 0.000 2.119 296 A HA 0.030 4.353 4.320 0.005 0.000 0.216 296 A C 2.148 179.681 177.584 -0.086 0.000 1.152 296 A CA 0.570 52.572 52.037 -0.058 0.000 0.708 296 A CB 0.017 19.003 19.000 -0.022 0.000 0.805 296 A HN 0.062 nan 8.150 nan 0.000 0.460 297 V N -0.277 119.561 119.914 -0.126 0.000 2.379 297 V HA -0.140 3.983 4.120 0.005 0.000 0.243 297 V C 2.472 178.456 176.094 -0.185 0.000 1.035 297 V CA 1.535 63.749 62.300 -0.144 0.000 1.035 297 V CB -0.576 31.160 31.823 -0.146 0.000 0.673 297 V HN 0.500 nan 8.190 nan 0.000 0.457 298 Q N -0.382 119.237 119.800 -0.302 0.000 2.226 298 Q HA -0.131 4.212 4.340 0.005 0.000 0.204 298 Q C 2.133 178.060 176.000 -0.120 0.000 0.975 298 Q CA 1.207 56.853 55.803 -0.262 0.000 0.866 298 Q CB -0.688 27.813 28.738 -0.394 0.000 0.915 298 Q HN 0.578 nan 8.270 nan 0.000 0.440 299 I N 0.922 121.436 120.570 -0.094 0.000 2.315 299 I HA -0.264 3.909 4.170 0.005 0.000 0.251 299 I C 2.300 178.446 176.117 0.049 0.000 1.125 299 I CA 1.324 62.620 61.300 -0.007 0.000 1.392 299 I CB -0.549 37.427 38.000 -0.039 0.000 1.065 299 I HN 0.075 nan 8.210 nan 0.000 0.424 300 S N 0.059 115.744 115.700 -0.024 0.000 2.368 300 S HA -0.183 4.289 4.470 0.005 0.000 0.225 300 S C 2.306 176.932 174.600 0.043 0.000 1.030 300 S CA 1.384 59.580 58.200 -0.007 0.000 0.999 300 S CB -0.608 62.567 63.200 -0.041 0.000 0.844 300 S HN 0.647 nan 8.310 nan 0.000 0.459 301 A N 1.737 124.564 122.820 0.013 0.000 1.883 301 A HA -0.012 4.311 4.320 0.005 0.000 0.217 301 A C 2.239 179.854 177.584 0.052 0.000 1.186 301 A CA 1.530 53.578 52.037 0.018 0.000 0.624 301 A CB -0.890 18.104 19.000 -0.010 0.000 0.822 301 A HN 0.568 nan 8.150 nan 0.000 0.444 302 L N -1.312 119.953 121.223 0.070 0.000 2.131 302 L HA -0.174 4.168 4.340 0.005 0.000 0.210 302 L C 2.532 179.420 176.870 0.029 0.000 1.092 302 L CA 1.439 56.318 54.840 0.066 0.000 0.759 302 L CB -0.917 41.181 42.059 0.066 0.000 0.903 302 L HN 0.560 nan 8.230 nan 0.000 0.435 303 H N -0.608 118.471 119.070 0.015 0.000 2.428 303 H HA -0.091 4.468 4.556 0.005 0.000 0.296 303 H C 2.202 177.540 175.328 0.016 0.000 1.062 303 H CA 0.832 56.889 56.048 0.016 0.000 1.350 303 H CB 0.413 30.177 29.762 0.003 0.000 1.403 303 H HN 0.380 nan 8.280 nan 0.000 0.533 304 Q N 0.349 120.219 119.800 0.117 0.000 2.167 304 Q HA -0.042 4.301 4.340 0.005 0.000 0.202 304 Q C 2.117 178.144 176.000 0.046 0.000 0.970 304 Q CA 0.519 56.360 55.803 0.064 0.000 0.855 304 Q CB -0.160 28.602 28.738 0.039 0.000 0.911 304 Q HN 0.200 nan 8.270 nan 0.000 0.438 305 S N 0.830 116.557 115.700 0.045 0.000 2.603 305 S HA 0.060 4.533 4.470 0.005 0.000 0.229 305 S C 1.756 176.383 174.600 0.046 0.000 0.972 305 S CA 0.100 58.328 58.200 0.047 0.000 0.935 305 S CB -0.072 63.167 63.200 0.065 0.000 0.769 305 S HN 0.280 nan 8.310 nan 0.000 0.536 306 L N 0.588 121.826 121.223 0.025 0.000 2.240 306 L HA 0.062 4.405 4.340 0.005 0.000 0.211 306 L C 0.409 177.297 176.870 0.029 0.000 1.106 306 L CA 0.483 55.333 54.840 0.016 0.000 0.793 306 L CB -0.129 41.925 42.059 -0.009 0.000 0.927 306 L HN 0.092 nan 8.230 nan 0.000 0.446 307 V N 1.591 121.523 119.914 0.030 0.000 2.352 307 V HA 0.065 4.188 4.120 0.005 0.000 0.253 307 V C -0.047 176.062 176.094 0.025 0.000 1.083 307 V CA 0.165 62.480 62.300 0.025 0.000 0.993 307 V CB 0.044 31.881 31.823 0.022 0.000 1.111 307 V HN 0.292 nan 8.190 nan 0.000 0.490 308 Q N 3.971 123.786 119.800 0.025 0.000 2.394 308 Q HA 0.264 4.607 4.340 0.005 0.000 0.261 308 Q C -0.031 175.974 176.000 0.008 0.000 1.023 308 Q CA -0.494 55.321 55.803 0.021 0.000 0.720 308 Q CB 2.070 30.827 28.738 0.032 0.000 1.241 308 Q HN 0.827 nan 8.270 nan 0.000 0.483 309 E N 3.848 124.050 120.200 0.003 0.000 2.383 309 E HA 0.043 4.396 4.350 0.005 0.000 0.264 309 E C -0.192 176.403 176.600 -0.010 0.000 1.050 309 E CA 0.335 56.734 56.400 -0.001 0.000 0.896 309 E CB 1.043 30.742 29.700 -0.001 0.000 0.982 309 E HN 0.645 nan 8.360 nan 0.000 0.424 310 Q N 1.065 120.859 119.800 -0.009 0.000 1.173 310 Q HA -0.287 4.056 4.340 0.005 0.000 0.334 310 Q C 0.634 176.622 176.000 -0.020 0.000 1.010 310 Q CA 1.728 57.522 55.803 -0.014 0.000 0.651 310 Q CB -1.225 27.503 28.738 -0.016 0.000 4.566 310 Q HN 0.679 nan 8.270 nan 0.000 0.499 311 E N 0.532 120.715 120.200 -0.029 0.000 2.400 311 E HA 0.232 4.584 4.350 0.005 0.000 0.195 311 E C -0.030 176.531 176.600 -0.064 0.000 1.012 311 E CA 0.638 57.018 56.400 -0.033 0.000 0.875 311 E CB 0.439 30.120 29.700 -0.032 0.000 0.859 311 E HN 0.250 nan 8.360 nan 0.000 0.498 312 R N -0.460 119.990 120.500 -0.084 0.000 2.560 312 R HA 0.275 4.617 4.340 0.005 0.000 0.267 312 R C -1.605 174.650 176.300 -0.075 0.000 1.150 312 R CA -0.143 55.870 56.100 -0.144 0.000 0.997 312 R CB 1.331 31.501 30.300 -0.216 0.000 1.250 312 R HN -0.027 nan 8.270 nan 0.000 0.433 313 S N 2.535 118.203 115.700 -0.054 0.000 2.532 313 S HA 0.304 4.777 4.470 0.005 0.000 0.318 313 S C 1.001 175.645 174.600 0.072 0.000 1.083 313 S CA -0.013 58.190 58.200 0.006 0.000 1.131 313 S CB 1.110 64.316 63.200 0.011 0.000 0.973 313 S HN 0.806 nan 8.310 nan 0.000 0.468 314 G N 3.628 112.474 108.800 0.076 0.000 2.422 314 G HA2 -0.087 3.876 3.960 0.005 0.000 0.218 314 G HA3 -0.087 3.876 3.960 0.005 0.000 0.218 314 G C 1.512 176.380 174.900 -0.053 0.000 1.146 314 G CA 0.820 45.968 45.100 0.079 0.000 0.769 314 G HN 0.884 nan 8.290 nan 0.000 0.547 315 A N 0.875 123.671 122.820 -0.039 0.000 1.877 315 A HA 0.171 4.494 4.320 0.005 0.000 0.216 315 A C 2.703 180.249 177.584 -0.064 0.000 1.186 315 A CA 2.099 54.096 52.037 -0.066 0.000 0.620 315 A CB -1.035 17.944 19.000 -0.037 0.000 0.822 315 A HN 0.500 nan 8.150 nan 0.000 0.443 316 G N -2.135 106.660 108.800 -0.008 0.000 2.403 316 G HA2 -0.213 3.749 3.960 0.005 0.000 0.216 316 G HA3 -0.213 3.749 3.960 0.005 0.000 0.216 316 G C 1.368 176.298 174.900 0.051 0.000 1.154 316 G CA 1.001 46.113 45.100 0.020 0.000 0.784 316 G HN 0.635 nan 8.290 nan 0.000 0.538 317 W N 1.217 122.400 121.300 -0.195 0.000 2.418 317 W HA 0.131 4.794 4.660 0.004 0.000 0.292 317 W C 2.479 178.627 176.519 -0.619 0.000 1.213 317 W CA 0.887 58.078 57.345 -0.257 0.000 1.283 317 W CB -0.216 29.123 29.460 -0.202 0.000 1.119 317 W HN 0.142 nan 8.180 nan 0.000 0.542 318 M N -0.101 118.979 119.600 -0.868 0.000 2.296 318 M HA -0.176 4.306 4.480 0.005 0.000 0.265 318 M C 2.185 178.198 176.300 -0.478 0.000 1.064 318 M CA 1.081 55.645 55.300 -1.227 0.000 1.109 318 M CB -0.704 31.304 32.600 -0.986 0.000 1.396 318 M HN 0.001 nan 8.290 nan 0.000 0.430 319 L N 0.536 121.611 121.223 -0.247 0.000 2.083 319 L HA -0.230 4.113 4.340 0.005 0.000 0.209 319 L C 2.024 178.886 176.870 -0.014 0.000 1.083 319 L CA 1.713 56.500 54.840 -0.089 0.000 0.752 319 L CB -0.266 41.768 42.059 -0.043 0.000 0.899 319 L HN 0.387 nan 8.230 nan 0.000 0.433 320 E N -0.995 119.213 120.200 0.013 0.000 2.106 320 E HA -0.244 4.109 4.350 0.005 0.000 0.192 320 E C 1.931 178.675 176.600 0.239 0.000 0.984 320 E CA 1.274 57.763 56.400 0.148 0.000 0.806 320 E CB -0.145 29.709 29.700 0.258 0.000 0.750 320 E HN 0.524 nan 8.360 nan 0.000 0.458 321 W N 0.486 121.754 121.300 -0.053 0.000 2.358 321 W HA -0.103 4.560 4.660 0.005 0.000 0.303 321 W C 1.947 178.433 176.519 -0.054 0.000 1.208 321 W CA 0.294 57.590 57.345 -0.081 0.000 1.274 321 W CB -0.937 28.418 29.460 -0.175 0.000 1.138 321 W HN 0.137 nan 8.180 nan 0.000 0.515 322 L N 0.103 121.436 121.223 0.183 0.000 2.217 322 L HA -0.089 4.254 4.340 0.005 0.000 0.211 322 L C 2.285 179.193 176.870 0.063 0.000 1.107 322 L CA 2.430 57.328 54.840 0.096 0.000 0.783 322 L CB -1.333 40.755 42.059 0.048 0.000 0.919 322 L HN 0.135 nan 8.230 nan 0.000 0.442 323 T N -6.253 108.336 114.554 0.059 0.000 3.028 323 T HA 0.049 4.402 4.350 0.005 0.000 0.250 323 T C 1.667 176.378 174.700 0.017 0.000 0.979 323 T CA 0.144 62.260 62.100 0.026 0.000 1.004 323 T CB -0.421 68.448 68.868 0.002 0.000 1.120 323 T HN 0.011 nan 8.240 nan 0.000 0.482 324 L N 2.645 123.899 121.223 0.051 0.000 2.017 324 L HA 0.217 4.560 4.340 0.005 0.000 0.208 324 L C -0.982 175.845 176.870 -0.072 0.000 1.073 324 L CA 1.765 56.639 54.840 0.056 0.000 0.745 324 L CB -1.007 41.156 42.059 0.174 0.000 0.894 324 L HN 0.101 nan 8.230 nan 0.000 0.432 325 P HA -0.214 nan 4.420 nan 0.000 0.216 325 P C 1.325 178.283 177.300 -0.570 0.000 1.150 325 P CA 1.556 64.151 63.100 -0.840 0.000 0.843 325 P CB -0.076 31.125 31.700 -0.831 0.000 0.787 326 Q N -1.906 117.767 119.800 -0.213 0.000 2.369 326 Q HA 0.000 4.343 4.340 0.005 0.000 0.206 326 Q C 2.104 178.139 176.000 0.058 0.000 0.963 326 Q CA 0.879 56.662 55.803 -0.033 0.000 0.894 326 Q CB -0.346 28.564 28.738 0.286 0.000 0.965 326 Q HN 0.332 nan 8.270 nan 0.000 0.475 327 M N -0.331 119.278 119.600 0.015 0.000 2.193 327 M HA -0.111 4.372 4.480 0.005 0.000 0.265 327 M C 2.337 178.612 176.300 -0.041 0.000 1.071 327 M CA 1.008 56.321 55.300 0.021 0.000 1.140 327 M CB -0.094 32.488 32.600 -0.030 0.000 1.369 327 M HN 0.224 nan 8.290 nan 0.000 0.423 328 V N -0.550 119.331 119.914 -0.054 0.000 2.548 328 V HA -0.172 3.951 4.120 0.005 0.000 0.249 328 V C 1.879 177.945 176.094 -0.047 0.000 1.055 328 V CA 2.342 64.648 62.300 0.011 0.000 1.065 328 V CB -0.639 31.339 31.823 0.259 0.000 0.681 328 V HN 0.440 nan 8.190 nan 0.000 0.462 329 T N 1.042 115.473 114.554 -0.205 0.000 2.777 329 T HA 0.002 4.355 4.350 0.005 0.000 0.266 329 T C 2.143 176.519 174.700 -0.540 0.000 1.040 329 T CA 1.663 63.523 62.100 -0.400 0.000 1.141 329 T CB -0.605 67.847 68.868 -0.693 0.000 0.868 329 T HN 0.739 nan 8.240 nan 0.000 0.444 330 A N 1.507 124.047 122.820 -0.466 0.000 1.908 330 A HA -0.151 4.171 4.320 0.005 0.000 0.218 330 A C 2.553 180.145 177.584 0.014 0.000 1.181 330 A CA 2.145 54.121 52.037 -0.102 0.000 0.627 330 A CB -1.304 17.872 19.000 0.294 0.000 0.818 330 A HN 0.472 nan 8.150 nan 0.000 0.445 331 T N -0.368 114.178 114.554 -0.014 0.000 2.746 331 T HA -0.026 4.327 4.350 0.005 0.000 0.267 331 T C 1.966 176.672 174.700 0.010 0.000 1.039 331 T CA 1.446 63.545 62.100 -0.002 0.000 1.142 331 T CB -0.617 68.223 68.868 -0.046 0.000 0.866 331 T HN 0.588 nan 8.240 nan 0.000 0.444 332 G N 0.997 109.791 108.800 -0.010 0.000 2.402 332 G HA2 -0.193 3.770 3.960 0.005 0.000 0.216 332 G HA3 -0.193 3.770 3.960 0.005 0.000 0.216 332 G C 1.725 176.639 174.900 0.024 0.000 1.162 332 G CA 1.349 46.456 45.100 0.011 0.000 0.777 332 G HN 0.439 nan 8.290 nan 0.000 0.539 333 T N 0.595 115.159 114.554 0.016 0.000 2.777 333 T HA -0.111 4.241 4.350 0.005 0.000 0.266 333 T C 2.646 177.409 174.700 0.105 0.000 1.040 333 T CA 1.500 63.656 62.100 0.094 0.000 1.141 333 T CB -0.306 68.699 68.868 0.228 0.000 0.868 333 T HN 0.298 nan 8.240 nan 0.000 0.444 334 S N 0.781 116.547 115.700 0.109 0.000 2.374 334 S HA -0.060 4.413 4.470 0.005 0.000 0.227 334 S C 1.979 176.629 174.600 0.083 0.000 1.037 334 S CA 1.040 59.301 58.200 0.102 0.000 1.024 334 S CB -0.490 62.773 63.200 0.104 0.000 0.861 334 S HN 0.410 nan 8.310 nan 0.000 0.456 335 L N 0.547 121.813 121.223 0.071 0.000 2.083 335 L HA -0.085 4.258 4.340 0.005 0.000 0.209 335 L C 2.302 179.210 176.870 0.063 0.000 1.083 335 L CA 0.531 55.411 54.840 0.068 0.000 0.752 335 L CB -0.440 41.656 42.059 0.060 0.000 0.899 335 L HN 0.301 nan 8.230 nan 0.000 0.433 336 L N -0.864 120.391 121.223 0.054 0.000 1.994 336 L HA -0.163 4.180 4.340 0.005 0.000 0.208 336 L C 2.452 179.345 176.870 0.038 0.000 1.071 336 L CA 1.522 56.388 54.840 0.042 0.000 0.745 336 L CB -0.826 41.257 42.059 0.040 0.000 0.892 336 L HN -0.027 nan 8.230 nan 0.000 0.431 337 V N -0.419 119.515 119.914 0.033 0.000 2.343 337 V HA -0.257 3.865 4.120 0.005 0.000 0.247 337 V C 2.663 178.775 176.094 0.031 0.000 1.051 337 V CA 1.491 63.793 62.300 0.005 0.000 1.036 337 V CB -1.139 30.670 31.823 -0.024 0.000 0.654 337 V HN 0.493 nan 8.190 nan 0.000 0.451 338 A N -0.304 122.563 122.820 0.079 0.000 1.969 338 A HA -0.218 4.104 4.320 0.005 0.000 0.218 338 A C 2.174 179.844 177.584 0.143 0.000 1.169 338 A CA 1.887 54.020 52.037 0.161 0.000 0.635 338 A CB -0.400 18.710 19.000 0.183 0.000 0.810 338 A HN 0.532 nan 8.150 nan 0.000 0.445 339 E N 0.001 120.257 120.200 0.093 0.000 2.107 339 E HA -0.072 4.281 4.350 0.005 0.000 0.191 339 E C 2.199 178.842 176.600 0.072 0.000 0.982 339 E CA 1.018 57.472 56.400 0.089 0.000 0.809 339 E CB -0.154 29.601 29.700 0.091 0.000 0.756 339 E HN 0.566 nan 8.360 nan 0.000 0.459 340 R N -0.363 120.165 120.500 0.047 0.000 2.075 340 R HA -0.094 4.249 4.340 0.005 0.000 0.232 340 R C 2.314 178.625 176.300 0.018 0.000 1.126 340 R CA 1.168 57.283 56.100 0.024 0.000 0.963 340 R CB -0.405 29.894 30.300 -0.001 0.000 0.858 340 R HN 0.209 nan 8.270 nan 0.000 0.435 341 L N 0.729 121.964 121.223 0.020 0.000 2.056 341 L HA -0.048 4.295 4.340 0.005 0.000 0.207 341 L C 2.217 179.111 176.870 0.040 0.000 1.078 341 L CA 1.894 56.727 54.840 -0.011 0.000 0.749 341 L CB -0.587 41.425 42.059 -0.079 0.000 0.901 341 L HN 0.092 nan 8.230 nan 0.000 0.433 342 A N -0.505 122.389 122.820 0.123 0.000 1.972 342 A HA -0.046 4.276 4.320 0.005 0.000 0.219 342 A C 2.339 179.970 177.584 0.079 0.000 1.169 342 A CA 1.508 53.626 52.037 0.135 0.000 0.635 342 A CB -1.027 18.044 19.000 0.118 0.000 0.810 342 A HN 0.563 nan 8.150 nan 0.000 0.446 343 A N -1.074 121.782 122.820 0.060 0.000 2.167 343 A HA -0.017 4.306 4.320 0.005 0.000 0.214 343 A C 1.910 179.514 177.584 0.032 0.000 1.151 343 A CA 1.112 53.177 52.037 0.046 0.000 0.735 343 A CB -0.292 18.734 19.000 0.043 0.000 0.802 343 A HN 0.655 nan 8.150 nan 0.000 0.467 344 Q N -0.656 119.158 119.800 0.023 0.000 2.398 344 Q HA 0.237 4.580 4.340 0.005 0.000 0.204 344 Q C -0.245 175.765 176.000 0.017 0.000 0.932 344 Q CA 0.075 55.884 55.803 0.009 0.000 0.916 344 Q CB 0.220 28.951 28.738 -0.012 0.000 1.024 344 Q HN 0.630 nan 8.270 nan 0.000 0.504 345 I N 2.134 122.724 120.570 0.034 0.000 2.363 345 I HA -0.029 4.144 4.170 0.005 0.000 0.292 345 I C 0.180 176.330 176.117 0.055 0.000 1.075 345 I CA -0.132 61.197 61.300 0.049 0.000 1.333 345 I CB 0.736 38.785 38.000 0.082 0.000 1.415 345 I HN 0.005 nan 8.210 nan 0.000 0.502 346 D N 4.976 125.404 120.400 0.046 0.000 2.338 346 D HA 0.120 4.763 4.640 0.005 0.000 0.208 346 D C 0.726 177.058 176.300 0.053 0.000 0.997 346 D CA 0.796 54.823 54.000 0.044 0.000 0.880 346 D CB 0.475 41.294 40.800 0.032 0.000 0.980 346 D HN 0.404 nan 8.370 nan 0.000 0.509 347 R N 0.044 120.579 120.500 0.058 0.000 2.604 347 R HA 0.506 4.849 4.340 0.005 0.000 0.270 347 R C -1.811 174.536 176.300 0.079 0.000 1.052 347 R CA -0.508 55.630 56.100 0.063 0.000 0.902 347 R CB 1.424 31.753 30.300 0.047 0.000 1.233 347 R HN -0.079 nan 8.270 nan 0.000 0.455 348 L N 2.823 124.100 121.223 0.089 0.000 2.386 348 L HA 0.740 5.083 4.340 0.005 0.000 0.271 348 L C 0.230 177.134 176.870 0.058 0.000 0.993 348 L CA -0.330 54.572 54.840 0.103 0.000 0.819 348 L CB 2.190 44.345 42.059 0.160 0.000 1.294 348 L HN 0.996 nan 8.230 nan 0.000 0.414 349 G N 1.496 110.324 108.800 0.047 0.000 2.592 349 G HA2 0.173 4.136 3.960 0.005 0.000 0.684 349 G HA3 0.173 4.136 3.960 0.005 0.000 0.684 349 G C -0.481 174.422 174.900 0.005 0.000 1.291 349 G CA -0.400 44.705 45.100 0.009 0.000 0.891 349 G HN 0.936 nan 8.290 nan 0.000 0.544 350 A N 0.000 122.811 122.820 -0.015 0.000 2.254 350 A HA 0.000 4.323 4.320 0.005 0.000 0.244 350 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 350 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 350 A HN 0.000 nan 8.150 nan 0.000 0.486