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 1cyd_1_D DATA FIRST_RESID 3 DATA SEQUENCE LNFSGLRALV TGAGKGIGRD TVKALHASGA KVVAVTRTNS DLVSLAKECP DATA SEQUENCE GIEPVCVDLG DWDATEKALG GIGPVDLLVN NAALVIMQPF LEVTKEAFDR DATA SEQUENCE SFSVNLRSVF QVSQMVARDM INRGVPGSIV NVSSMVAHVT FPNLITYSST DATA SEQUENCE KGAMTMLTKA MAMELGPHKI RVNSVNPTVV LTDMGKKVSA DPEFARKLKE DATA SEQUENCE RHPLRKFAEV EDVVNSILFL LSDRSASTSG GGILVDAGYL AS 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.663 176.870 -0.345 0.000 1.165 3 L CA 0.000 54.684 54.840 -0.260 0.000 0.813 3 L CB 0.000 41.851 42.059 -0.346 0.000 0.961 4 N N 0.189 118.588 118.700 -0.501 0.000 2.442 4 N HA 0.579 5.347 4.740 0.047 0.000 0.274 4 N C -1.050 174.171 175.510 -0.482 0.000 1.002 4 N CA -0.389 52.454 53.050 -0.345 0.000 0.910 4 N CB 0.988 39.364 38.487 -0.185 0.000 1.244 4 N HN 0.460 nan 8.380 nan 0.000 0.492 5 F N 0.933 120.873 119.950 -0.016 0.000 2.772 5 F HA 0.383 4.939 4.527 0.047 0.000 0.302 5 F C 0.764 176.552 175.800 -0.021 0.000 1.136 5 F CA -0.468 57.522 58.000 -0.017 0.000 1.322 5 F CB 0.096 39.088 39.000 -0.013 0.000 0.967 5 F HN 0.283 nan 8.300 nan 0.000 0.513 6 S N 0.431 116.178 115.700 0.079 0.000 2.552 6 S HA 0.350 4.848 4.470 0.047 0.000 0.289 6 S C 1.300 175.927 174.600 0.044 0.000 1.304 6 S CA 0.884 59.110 58.200 0.044 0.000 1.063 6 S CB 0.466 63.669 63.200 0.005 0.000 0.848 6 S HN 0.827 nan 8.310 nan 0.000 0.499 7 G N 1.545 110.367 108.800 0.036 0.000 2.179 7 G HA2 -0.206 3.783 3.960 0.047 0.000 0.260 7 G HA3 -0.206 3.783 3.960 0.047 0.000 0.260 7 G C -0.290 174.633 174.900 0.038 0.000 0.977 7 G CA -0.133 44.984 45.100 0.029 0.000 0.641 7 G HN 0.504 nan 8.290 nan 0.000 0.533 8 L N -0.242 121.018 121.223 0.061 0.000 2.330 8 L HA 0.822 5.190 4.340 0.047 0.000 0.271 8 L C 0.502 177.389 176.870 0.029 0.000 1.013 8 L CA -1.247 53.627 54.840 0.057 0.000 0.816 8 L CB 1.799 43.923 42.059 0.109 0.000 1.287 8 L HN 0.275 nan 8.230 nan 0.000 0.435 9 R N 1.461 121.964 120.500 0.005 0.000 2.437 9 R HA 0.838 5.207 4.340 0.047 0.000 0.310 9 R C -1.186 175.091 176.300 -0.039 0.000 0.955 9 R CA -0.349 55.743 56.100 -0.012 0.000 0.851 9 R CB 1.422 31.717 30.300 -0.009 0.000 1.161 9 R HN 0.787 nan 8.270 nan 0.000 0.446 10 A N 4.474 127.260 122.820 -0.057 0.000 2.337 10 A HA 0.637 4.986 4.320 0.047 0.000 0.331 10 A C -1.489 176.057 177.584 -0.064 0.000 1.137 10 A CA -0.814 51.172 52.037 -0.086 0.000 0.807 10 A CB 1.340 20.254 19.000 -0.145 0.000 1.250 10 A HN 0.710 nan 8.150 nan 0.000 0.468 11 L N 2.241 123.423 121.223 -0.067 0.000 2.376 11 L HA 0.695 5.064 4.340 0.047 0.000 0.275 11 L C -1.607 175.227 176.870 -0.061 0.000 0.987 11 L CA -0.611 54.195 54.840 -0.057 0.000 0.828 11 L CB 1.836 43.863 42.059 -0.053 0.000 1.249 11 L HN 0.452 nan 8.230 nan 0.000 0.409 12 V N 3.021 122.902 119.914 -0.054 0.000 2.444 12 V HA 0.460 4.609 4.120 0.047 0.000 0.294 12 V C 0.277 176.344 176.094 -0.045 0.000 1.022 12 V CA -0.490 61.779 62.300 -0.052 0.000 0.850 12 V CB 1.940 33.734 31.823 -0.049 0.000 0.992 12 V HN 0.843 nan 8.190 nan 0.000 0.426 13 T N 0.587 115.115 114.554 -0.044 0.000 2.922 13 T HA 0.590 4.968 4.350 0.047 0.000 0.285 13 T C 1.002 175.681 174.700 -0.035 0.000 1.005 13 T CA 0.269 62.345 62.100 -0.040 0.000 1.061 13 T CB 1.466 70.309 68.868 -0.042 0.000 1.007 13 T HN 1.949 nan 8.240 nan 0.000 0.502 14 G N 0.555 109.336 108.800 -0.031 0.000 2.221 14 G HA2 -0.080 3.908 3.960 0.047 0.000 0.265 14 G HA3 -0.080 3.908 3.960 0.047 0.000 0.265 14 G C 0.838 175.722 174.900 -0.027 0.000 1.041 14 G CA 0.071 45.155 45.100 -0.027 0.000 0.807 14 G HN 1.503 nan 8.290 nan 0.000 0.502 15 A N -0.494 122.309 122.820 -0.029 0.000 2.209 15 A HA 0.447 4.796 4.320 0.047 0.000 0.212 15 A C 2.501 180.068 177.584 -0.028 0.000 1.158 15 A CA 1.840 53.859 52.037 -0.030 0.000 0.742 15 A CB -0.290 18.690 19.000 -0.033 0.000 0.790 15 A HN 1.518 nan 8.150 nan 0.000 0.472 16 G N -0.591 108.194 108.800 -0.026 0.000 2.448 16 G HA2 0.103 4.091 3.960 0.047 0.000 0.218 16 G HA3 0.103 4.091 3.960 0.047 0.000 0.218 16 G C 0.713 175.600 174.900 -0.023 0.000 1.135 16 G CA 0.535 45.620 45.100 -0.025 0.000 0.784 16 G HN 0.525 nan 8.290 nan 0.000 0.543 17 K N -2.258 118.128 120.400 -0.022 0.000 2.499 17 K HA 0.520 4.869 4.320 0.047 0.000 0.277 17 K C 0.739 177.327 176.600 -0.020 0.000 1.025 17 K CA -0.596 55.678 56.287 -0.021 0.000 0.900 17 K CB 1.621 34.108 32.500 -0.021 0.000 1.494 17 K HN 0.155 nan 8.250 nan 0.000 0.442 18 G N 1.144 109.932 108.800 -0.019 0.000 2.652 18 G HA2 -0.361 3.627 3.960 0.047 0.000 0.318 18 G HA3 -0.361 3.627 3.960 0.047 0.000 0.318 18 G C 0.948 175.840 174.900 -0.014 0.000 1.295 18 G CA 0.839 45.928 45.100 -0.018 0.000 0.999 18 G HN 0.606 nan 8.290 nan 0.000 0.548 19 I N 1.639 122.201 120.570 -0.014 0.000 2.208 19 I HA -0.101 4.097 4.170 0.047 0.000 0.245 19 I C 3.122 179.232 176.117 -0.011 0.000 1.097 19 I CA 1.932 63.227 61.300 -0.009 0.000 1.363 19 I CB -0.774 37.221 38.000 -0.009 0.000 1.051 19 I HN 0.611 nan 8.210 nan 0.000 0.413 20 G N 0.502 109.292 108.800 -0.017 0.000 2.418 20 G HA2 -0.285 3.703 3.960 0.047 0.000 0.217 20 G HA3 -0.285 3.703 3.960 0.047 0.000 0.217 20 G C 1.776 176.663 174.900 -0.021 0.000 1.158 20 G CA 0.794 45.882 45.100 -0.021 0.000 0.771 20 G HN 0.299 nan 8.290 nan 0.000 0.545 21 R N 0.263 120.752 120.500 -0.019 0.000 2.073 21 R HA -0.083 4.285 4.340 0.047 0.000 0.234 21 R C 1.968 178.261 176.300 -0.013 0.000 1.134 21 R CA 1.800 57.888 56.100 -0.020 0.000 0.952 21 R CB -0.282 30.006 30.300 -0.020 0.000 0.850 21 R HN 0.190 nan 8.270 nan 0.000 0.433 22 D N -0.577 119.820 120.400 -0.006 0.000 2.219 22 D HA -0.081 4.587 4.640 0.047 0.000 0.205 22 D C 1.630 177.935 176.300 0.008 0.000 0.970 22 D CA 1.406 55.408 54.000 0.004 0.000 0.851 22 D CB -0.142 40.662 40.800 0.008 0.000 0.943 22 D HN 0.267 nan 8.370 nan 0.000 0.488 23 T N -0.075 114.479 114.554 -0.001 0.000 2.777 23 T HA -0.082 4.297 4.350 0.047 0.000 0.266 23 T C 2.215 176.909 174.700 -0.010 0.000 1.040 23 T CA 0.628 62.724 62.100 -0.007 0.000 1.141 23 T CB -0.287 68.568 68.868 -0.022 0.000 0.868 23 T HN -0.018 nan 8.240 nan 0.000 0.444 24 V N 1.523 121.429 119.914 -0.013 0.000 2.343 24 V HA -0.192 3.957 4.120 0.047 0.000 0.247 24 V C 2.507 178.620 176.094 0.031 0.000 1.051 24 V CA 1.588 63.884 62.300 -0.007 0.000 1.036 24 V CB -0.483 31.325 31.823 -0.024 0.000 0.654 24 V HN 0.456 nan 8.190 nan 0.000 0.451 25 K N 0.006 120.421 120.400 0.025 0.000 2.057 25 K HA -0.157 4.191 4.320 0.047 0.000 0.207 25 K C 2.307 178.966 176.600 0.098 0.000 1.049 25 K CA 1.538 57.859 56.287 0.056 0.000 0.931 25 K CB -0.407 32.111 32.500 0.029 0.000 0.714 25 K HN 0.485 nan 8.250 nan 0.000 0.440 26 A N 1.229 124.091 122.820 0.069 0.000 1.898 26 A HA -0.116 4.233 4.320 0.047 0.000 0.216 26 A C 2.103 179.746 177.584 0.098 0.000 1.181 26 A CA 1.196 53.282 52.037 0.082 0.000 0.620 26 A CB -0.531 18.510 19.000 0.068 0.000 0.819 26 A HN 0.155 nan 8.150 nan 0.000 0.442 27 L N -1.682 119.574 121.223 0.054 0.000 2.093 27 L HA -0.160 4.208 4.340 0.047 0.000 0.208 27 L C 2.612 179.533 176.870 0.085 0.000 1.085 27 L CA 1.646 56.495 54.840 0.015 0.000 0.755 27 L CB -0.615 41.381 42.059 -0.106 0.000 0.904 27 L HN 0.654 nan 8.230 nan 0.000 0.435 28 H N 0.254 119.332 119.070 0.013 0.000 2.321 28 H HA -0.157 4.427 4.556 0.046 0.000 0.300 28 H C 2.121 177.475 175.328 0.043 0.000 1.087 28 H CA 1.722 57.783 56.048 0.021 0.000 1.319 28 H CB 0.067 29.835 29.762 0.009 0.000 1.379 28 H HN 0.265 nan 8.280 nan 0.000 0.501 29 A N -0.589 122.267 122.820 0.059 0.000 2.067 29 A HA -0.081 4.268 4.320 0.047 0.000 0.219 29 A C 2.280 179.871 177.584 0.011 0.000 1.158 29 A CA 1.519 53.562 52.037 0.010 0.000 0.661 29 A CB -0.366 18.680 19.000 0.077 0.000 0.801 29 A HN 0.475 nan 8.150 nan 0.000 0.452 30 S N -1.650 114.099 115.700 0.082 0.000 2.593 30 S HA 0.372 4.870 4.470 0.047 0.000 0.217 30 S C 1.387 176.057 174.600 0.118 0.000 0.966 30 S CA 0.750 59.036 58.200 0.142 0.000 0.914 30 S CB 0.139 63.560 63.200 0.369 0.000 0.776 30 S HN 1.500 nan 8.310 nan 0.000 0.523 31 G N 1.043 109.859 108.800 0.027 0.000 2.194 31 G HA2 -0.170 3.818 3.960 0.047 0.000 0.236 31 G HA3 -0.170 3.818 3.960 0.047 0.000 0.236 31 G C 0.195 175.116 174.900 0.036 0.000 0.987 31 G CA -0.172 44.930 45.100 0.003 0.000 0.635 31 G HN 0.812 nan 8.290 nan 0.000 0.520 32 A N 0.100 122.968 122.820 0.080 0.000 2.304 32 A HA 0.701 5.050 4.320 0.047 0.000 0.271 32 A C 0.461 178.062 177.584 0.029 0.000 1.091 32 A CA 0.095 52.167 52.037 0.058 0.000 0.812 32 A CB 0.459 19.468 19.000 0.015 0.000 1.056 32 A HN 0.365 nan 8.150 nan 0.000 0.489 33 K N 0.488 120.904 120.400 0.026 0.000 2.234 33 K HA 0.493 4.841 4.320 0.047 0.000 0.282 33 K C -1.149 175.467 176.600 0.026 0.000 1.039 33 K CA -0.250 56.059 56.287 0.037 0.000 0.928 33 K CB 1.374 33.887 32.500 0.023 0.000 1.039 33 K HN 0.383 nan 8.250 nan 0.000 0.470 34 V N 3.296 123.237 119.914 0.045 0.000 2.495 34 V HA 0.259 4.408 4.120 0.047 0.000 0.298 34 V C -0.343 175.750 176.094 -0.001 0.000 1.031 34 V CA -1.061 61.247 62.300 0.013 0.000 0.871 34 V CB 1.815 33.653 31.823 0.025 0.000 0.988 34 V HN 0.427 nan 8.190 nan 0.000 0.432 35 V N 3.978 123.881 119.914 -0.019 0.000 2.333 35 V HA 0.632 4.780 4.120 0.047 0.000 0.274 35 V C 0.559 176.635 176.094 -0.031 0.000 1.028 35 V CA -0.407 61.878 62.300 -0.024 0.000 0.851 35 V CB 1.355 33.160 31.823 -0.029 0.000 1.000 35 V HN 0.990 nan 8.190 nan 0.000 0.456 36 A N 5.741 128.543 122.820 -0.030 0.000 2.260 36 A HA 0.703 5.051 4.320 0.047 0.000 0.312 36 A C -0.403 177.161 177.584 -0.034 0.000 1.321 36 A CA -0.373 51.643 52.037 -0.034 0.000 0.928 36 A CB 0.544 19.522 19.000 -0.037 0.000 1.158 36 A HN 0.638 nan 8.150 nan 0.000 0.542 37 V N 2.868 122.760 119.914 -0.036 0.000 2.370 37 V HA 0.722 4.870 4.120 0.047 0.000 0.279 37 V C 0.460 176.535 176.094 -0.032 0.000 1.029 37 V CA -0.048 62.231 62.300 -0.035 0.000 0.870 37 V CB 1.088 32.887 31.823 -0.041 0.000 0.984 37 V HN 0.973 nan 8.190 nan 0.000 0.451 38 T N 3.256 117.792 114.554 -0.029 0.000 2.769 38 T HA 0.341 4.719 4.350 0.047 0.000 0.306 38 T C 0.627 175.315 174.700 -0.022 0.000 1.400 38 T CA -0.525 61.560 62.100 -0.025 0.000 1.007 38 T CB 2.161 71.014 68.868 -0.025 0.000 1.392 38 T HN 0.669 nan 8.240 nan 0.000 0.500 39 R N 0.330 120.819 120.500 -0.019 0.000 2.075 39 R HA 0.121 4.490 4.340 0.047 0.000 0.226 39 R C 0.186 176.478 176.300 -0.013 0.000 1.114 39 R CA 1.039 57.130 56.100 -0.014 0.000 0.972 39 R CB -0.163 30.130 30.300 -0.012 0.000 0.869 39 R HN 0.560 nan 8.270 nan 0.000 0.437 40 T N 1.325 115.870 114.554 -0.014 0.000 2.728 40 T HA 0.037 4.416 4.350 0.047 0.000 0.296 40 T C 0.468 175.159 174.700 -0.015 0.000 0.940 40 T CA -0.341 61.752 62.100 -0.013 0.000 1.013 40 T CB 1.314 70.174 68.868 -0.013 0.000 0.912 40 T HN 0.455 nan 8.240 nan 0.000 0.484 41 N N 2.815 121.507 118.700 -0.013 0.000 2.149 41 N HA -0.215 4.553 4.740 0.047 0.000 0.188 41 N C 1.859 177.360 175.510 -0.015 0.000 1.019 41 N CA 1.625 54.666 53.050 -0.014 0.000 0.857 41 N CB -0.206 38.274 38.487 -0.012 0.000 0.997 41 N HN 0.486 nan 8.380 nan 0.000 0.426 42 S N -0.714 114.978 115.700 -0.014 0.000 2.442 42 S HA -0.125 4.373 4.470 0.047 0.000 0.236 42 S C 1.188 175.778 174.600 -0.017 0.000 1.007 42 S CA 1.056 59.247 58.200 -0.014 0.000 0.965 42 S CB -0.217 62.976 63.200 -0.012 0.000 0.773 42 S HN 0.235 nan 8.310 nan 0.000 0.504 43 D N 1.722 122.111 120.400 -0.018 0.000 2.224 43 D HA 0.102 4.771 4.640 0.047 0.000 0.205 43 D C 1.803 178.087 176.300 -0.026 0.000 0.965 43 D CA 0.658 54.646 54.000 -0.021 0.000 0.852 43 D CB -0.232 40.556 40.800 -0.021 0.000 0.947 43 D HN 0.410 nan 8.370 nan 0.000 0.494 44 L N 0.012 121.219 121.223 -0.025 0.000 2.179 44 L HA -0.055 4.314 4.340 0.047 0.000 0.208 44 L C 2.386 179.237 176.870 -0.030 0.000 1.096 44 L CA 0.266 55.088 54.840 -0.030 0.000 0.779 44 L CB -0.107 41.936 42.059 -0.027 0.000 0.922 44 L HN -0.092 nan 8.230 nan 0.000 0.443 45 V N -0.063 119.836 119.914 -0.025 0.000 2.295 45 V HA -0.264 3.885 4.120 0.047 0.000 0.246 45 V C 2.692 178.771 176.094 -0.026 0.000 1.049 45 V CA 2.121 64.407 62.300 -0.023 0.000 1.024 45 V CB -0.594 31.218 31.823 -0.018 0.000 0.648 45 V HN 0.619 nan 8.190 nan 0.000 0.447 46 S N 0.113 115.798 115.700 -0.026 0.000 2.402 46 S HA -0.144 4.354 4.470 0.047 0.000 0.229 46 S C 1.935 176.512 174.600 -0.037 0.000 1.021 46 S CA 1.379 59.563 58.200 -0.027 0.000 0.974 46 S CB -0.524 62.663 63.200 -0.022 0.000 0.800 46 S HN 0.370 nan 8.310 nan 0.000 0.484 47 L N 2.174 123.371 121.223 -0.043 0.000 2.056 47 L HA 0.251 4.619 4.340 0.047 0.000 0.207 47 L C 2.688 179.508 176.870 -0.084 0.000 1.078 47 L CA 1.548 56.352 54.840 -0.061 0.000 0.749 47 L CB -1.255 40.770 42.059 -0.058 0.000 0.901 47 L HN 0.363 nan 8.230 nan 0.000 0.433 48 A N -0.733 122.045 122.820 -0.070 0.000 2.019 48 A HA -0.221 4.127 4.320 0.047 0.000 0.219 48 A C 2.251 179.792 177.584 -0.071 0.000 1.164 48 A CA 1.797 53.788 52.037 -0.076 0.000 0.644 48 A CB -0.448 18.523 19.000 -0.048 0.000 0.805 48 A HN 0.525 nan 8.150 nan 0.000 0.449 49 K N -0.117 120.251 120.400 -0.054 0.000 2.025 49 K HA -0.133 4.216 4.320 0.047 0.000 0.207 49 K C 1.913 178.484 176.600 -0.049 0.000 1.049 49 K CA 1.579 57.842 56.287 -0.040 0.000 0.933 49 K CB -0.211 32.273 32.500 -0.028 0.000 0.714 49 K HN 0.611 nan 8.250 nan 0.000 0.438 50 E N -0.018 120.144 120.200 -0.063 0.000 2.072 50 E HA -0.112 4.267 4.350 0.047 0.000 0.191 50 E C 0.320 176.846 176.600 -0.123 0.000 0.985 50 E CA 0.726 57.086 56.400 -0.067 0.000 0.801 50 E CB 0.081 29.745 29.700 -0.060 0.000 0.750 50 E HN 0.231 nan 8.360 nan 0.000 0.452 51 C N 2.695 121.850 119.300 -0.241 0.000 3.169 51 C HA 0.284 4.772 4.460 0.047 0.000 0.232 51 C C -2.391 172.322 174.990 -0.461 0.000 1.316 51 C CA -1.773 56.874 59.018 -0.618 0.000 1.545 51 C CB -0.403 26.854 27.740 -0.804 0.000 1.785 51 C HN 0.182 nan 8.230 nan 0.000 0.454 52 P HA 0.204 nan 4.420 nan 0.000 0.261 52 P C 0.921 178.251 177.300 0.049 0.000 1.183 52 P CA 1.730 64.810 63.100 -0.035 0.000 0.761 52 P CB 0.621 32.336 31.700 0.024 0.000 0.785 53 G N 2.991 111.808 108.800 0.028 0.000 2.231 53 G HA2 -0.195 3.793 3.960 0.047 0.000 0.206 53 G HA3 -0.195 3.793 3.960 0.047 0.000 0.206 53 G C 0.289 175.221 174.900 0.053 0.000 0.996 53 G CA 0.054 45.197 45.100 0.073 0.000 0.645 53 G HN 0.692 nan 8.290 nan 0.000 0.498 54 I N -0.713 119.856 120.570 -0.002 0.000 3.060 54 I HA 0.654 4.852 4.170 0.047 0.000 0.285 54 I C -0.021 176.090 176.117 -0.009 0.000 1.190 54 I CA -0.349 60.947 61.300 -0.007 0.000 1.363 54 I CB 0.552 38.515 38.000 -0.061 0.000 1.396 54 I HN 0.113 nan 8.210 nan 0.000 0.607 55 E N 4.705 124.900 120.200 -0.009 0.000 2.102 55 E HA 0.375 4.753 4.350 0.047 0.000 0.263 55 E C -2.436 174.152 176.600 -0.020 0.000 0.894 55 E CA -1.991 54.402 56.400 -0.012 0.000 0.746 55 E CB 1.171 30.865 29.700 -0.009 0.000 1.129 55 E HN 0.511 nan 8.360 nan 0.000 0.416 56 P HA 0.124 nan 4.420 nan 0.000 0.280 56 P C -0.577 176.709 177.300 -0.023 0.000 1.244 56 P CA -0.338 62.747 63.100 -0.025 0.000 0.784 56 P CB 1.303 32.988 31.700 -0.025 0.000 0.913 57 V N 3.750 123.649 119.914 -0.026 0.000 2.524 57 V HA 0.180 4.328 4.120 0.047 0.000 0.297 57 V C -0.044 176.035 176.094 -0.025 0.000 1.035 57 V CA -0.540 61.745 62.300 -0.026 0.000 0.867 57 V CB 1.879 33.684 31.823 -0.030 0.000 1.004 57 V HN 0.742 nan 8.190 nan 0.000 0.426 58 C N 6.533 125.820 119.300 -0.022 0.000 2.264 58 C HA 0.896 5.384 4.460 0.047 0.000 0.324 58 C C -0.302 174.677 174.990 -0.019 0.000 1.267 58 C CA -0.075 58.931 59.018 -0.020 0.000 1.618 58 C CB 0.010 27.741 27.740 -0.016 0.000 2.278 58 C HN 0.879 nan 8.230 nan 0.000 0.499 59 V N 5.862 125.764 119.914 -0.020 0.000 3.167 59 V HA 0.446 4.594 4.120 0.047 0.000 0.293 59 V C -1.497 174.587 176.094 -0.016 0.000 1.379 59 V CA -0.360 61.929 62.300 -0.019 0.000 1.019 59 V CB 2.161 33.968 31.823 -0.027 0.000 1.115 59 V HN 0.861 nan 8.190 nan 0.000 0.442 60 D N 4.109 124.504 120.400 -0.009 0.000 2.347 60 D HA 0.294 4.962 4.640 0.047 0.000 0.235 60 D C 1.013 177.311 176.300 -0.003 0.000 1.149 60 D CA -0.028 53.971 54.000 -0.003 0.000 0.850 60 D CB 1.473 42.277 40.800 0.007 0.000 1.061 60 D HN 0.561 nan 8.370 nan 0.000 0.487 61 L N 2.989 124.206 121.223 -0.010 0.000 2.456 61 L HA 0.024 4.392 4.340 0.047 0.000 0.224 61 L C 2.269 179.146 176.870 0.012 0.000 1.148 61 L CA 0.700 55.531 54.840 -0.015 0.000 0.825 61 L CB 0.082 42.126 42.059 -0.024 0.000 0.937 61 L HN 0.470 nan 8.230 nan 0.000 0.450 62 G N -1.589 107.227 108.800 0.026 0.000 2.744 62 G HA2 -0.146 3.843 3.960 0.047 0.000 0.211 62 G HA3 -0.146 3.843 3.960 0.047 0.000 0.211 62 G C 0.295 175.246 174.900 0.084 0.000 1.143 62 G CA -0.046 45.086 45.100 0.053 0.000 0.788 62 G HN 0.173 nan 8.290 nan 0.000 0.534 63 D N -0.390 120.054 120.400 0.073 0.000 2.427 63 D HA 0.062 4.730 4.640 0.047 0.000 0.226 63 D C 0.695 177.075 176.300 0.134 0.000 1.076 63 D CA -1.017 53.044 54.000 0.101 0.000 0.849 63 D CB 0.414 41.251 40.800 0.063 0.000 1.052 63 D HN 0.120 nan 8.370 nan 0.000 0.515 64 W N 4.461 125.764 121.300 0.005 0.000 2.335 64 W HA -0.186 4.496 4.660 0.036 0.000 0.311 64 W C 0.726 177.248 176.519 0.005 0.000 1.213 64 W CA 1.184 58.532 57.345 0.005 0.000 1.274 64 W CB 0.141 29.602 29.460 0.002 0.000 1.148 64 W HN 0.457 nan 8.180 nan 0.000 0.498 65 D N 0.268 120.852 120.400 0.307 0.000 2.117 65 D HA -0.133 4.535 4.640 0.047 0.000 0.198 65 D C 2.301 178.641 176.300 0.066 0.000 0.982 65 D CA 1.916 56.031 54.000 0.192 0.000 0.828 65 D CB -0.807 40.088 40.800 0.158 0.000 0.967 65 D HN 0.179 nan 8.370 nan 0.000 0.464 66 A N 0.581 123.429 122.820 0.047 0.000 1.930 66 A HA -0.121 4.227 4.320 0.047 0.000 0.217 66 A C 2.373 179.940 177.584 -0.029 0.000 1.175 66 A CA 1.789 53.832 52.037 0.011 0.000 0.627 66 A CB -0.776 18.233 19.000 0.015 0.000 0.815 66 A HN 0.180 nan 8.150 nan 0.000 0.443 67 T N -0.535 113.982 114.554 -0.062 0.000 2.821 67 T HA -0.131 4.248 4.350 0.047 0.000 0.267 67 T C 1.848 176.457 174.700 -0.153 0.000 1.046 67 T CA 1.462 63.491 62.100 -0.119 0.000 1.139 67 T CB -0.174 68.589 68.868 -0.176 0.000 0.871 67 T HN 0.705 nan 8.240 nan 0.000 0.454 68 E N 0.787 120.878 120.200 -0.181 0.000 2.077 68 E HA -0.181 4.197 4.350 0.047 0.000 0.193 68 E C 2.078 178.635 176.600 -0.071 0.000 0.989 68 E CA 1.115 57.422 56.400 -0.154 0.000 0.800 68 E CB 0.061 29.690 29.700 -0.118 0.000 0.746 68 E HN 0.255 nan 8.360 nan 0.000 0.452 69 K N 0.339 120.716 120.400 -0.039 0.000 2.026 69 K HA -0.067 4.282 4.320 0.047 0.000 0.208 69 K C 1.927 178.509 176.600 -0.030 0.000 1.048 69 K CA 1.321 57.595 56.287 -0.021 0.000 0.929 69 K CB -0.270 32.226 32.500 -0.006 0.000 0.713 69 K HN 0.187 nan 8.250 nan 0.000 0.439 70 A N 0.224 123.021 122.820 -0.038 0.000 1.930 70 A HA -0.077 4.271 4.320 0.047 0.000 0.217 70 A C 1.869 179.425 177.584 -0.046 0.000 1.175 70 A CA 1.354 53.369 52.037 -0.038 0.000 0.627 70 A CB -0.364 18.613 19.000 -0.039 0.000 0.815 70 A HN 0.219 nan 8.150 nan 0.000 0.443 71 L N -1.521 119.664 121.223 -0.063 0.000 2.664 71 L HA 0.175 4.543 4.340 0.047 0.000 0.233 71 L C 2.419 179.253 176.870 -0.060 0.000 1.113 71 L CA 0.383 55.184 54.840 -0.065 0.000 0.896 71 L CB -0.164 41.844 42.059 -0.084 0.000 1.163 71 L HN 0.421 nan 8.230 nan 0.000 0.497 72 G N 0.392 109.158 108.800 -0.057 0.000 2.462 72 G HA2 -0.182 3.806 3.960 0.047 0.000 0.220 72 G HA3 -0.182 3.806 3.960 0.047 0.000 0.220 72 G C 1.253 176.134 174.900 -0.032 0.000 1.121 72 G CA 0.854 45.927 45.100 -0.045 0.000 0.758 72 G HN 0.471 nan 8.290 nan 0.000 0.559 73 G N 0.291 109.074 108.800 -0.029 0.000 3.774 73 G HA2 0.324 4.312 3.960 0.047 0.000 0.287 73 G HA3 0.324 4.312 3.960 0.047 0.000 0.287 73 G C 1.202 176.088 174.900 -0.022 0.000 1.030 73 G CA 0.287 45.374 45.100 -0.022 0.000 0.824 73 G HN 0.388 nan 8.290 nan 0.000 0.518 74 I N -1.297 119.256 120.570 -0.028 0.000 2.614 74 I HA 0.364 4.563 4.170 0.047 0.000 0.258 74 I C 1.396 177.500 176.117 -0.022 0.000 1.189 74 I CA 0.241 61.525 61.300 -0.026 0.000 1.462 74 I CB -0.748 37.233 38.000 -0.032 0.000 1.092 74 I HN 0.329 nan 8.210 nan 0.000 0.442 75 G N 0.900 109.687 108.800 -0.022 0.000 2.587 75 G HA2 -0.125 3.863 3.960 0.047 0.000 0.212 75 G HA3 -0.125 3.863 3.960 0.047 0.000 0.212 75 G C -2.664 172.224 174.900 -0.021 0.000 1.327 75 G CA -0.452 44.637 45.100 -0.018 0.000 0.898 75 G HN 0.383 nan 8.290 nan 0.000 0.551 76 P HA 0.418 nan 4.420 nan 0.000 0.263 76 P C -0.446 176.842 177.300 -0.019 0.000 1.195 76 P CA 0.275 63.365 63.100 -0.016 0.000 0.762 76 P CB 1.122 32.816 31.700 -0.010 0.000 0.799 77 V N 4.085 123.984 119.914 -0.024 0.000 2.577 77 V HA 0.176 4.324 4.120 0.047 0.000 0.303 77 V C 0.589 176.667 176.094 -0.027 0.000 1.042 77 V CA -0.243 62.039 62.300 -0.029 0.000 0.872 77 V CB 1.957 33.757 31.823 -0.038 0.000 0.998 77 V HN 0.494 nan 8.190 nan 0.000 0.423 78 D N 3.403 123.788 120.400 -0.025 0.000 2.380 78 D HA 0.250 4.918 4.640 0.047 0.000 0.212 78 D C 0.101 176.382 176.300 -0.031 0.000 1.021 78 D CA 0.738 54.727 54.000 -0.018 0.000 0.884 78 D CB 1.270 42.070 40.800 0.001 0.000 1.001 78 D HN 0.313 nan 8.370 nan 0.000 0.506 79 L N 1.271 122.461 121.223 -0.056 0.000 2.410 79 L HA 0.454 4.823 4.340 0.047 0.000 0.270 79 L C -1.241 175.578 176.870 -0.086 0.000 0.983 79 L CA -0.947 53.843 54.840 -0.085 0.000 0.822 79 L CB 2.814 44.779 42.059 -0.157 0.000 1.285 79 L HN -0.181 nan 8.230 nan 0.000 0.409 80 L N 3.887 125.064 121.223 -0.076 0.000 2.385 80 L HA 0.717 5.086 4.340 0.047 0.000 0.273 80 L C -1.151 175.678 176.870 -0.069 0.000 0.990 80 L CA -0.377 54.422 54.840 -0.070 0.000 0.821 80 L CB 2.153 44.176 42.059 -0.060 0.000 1.279 80 L HN 0.297 nan 8.230 nan 0.000 0.412 81 V N 5.103 124.977 119.914 -0.067 0.000 2.349 81 V HA 0.448 4.596 4.120 0.047 0.000 0.284 81 V C -0.352 175.712 176.094 -0.051 0.000 1.014 81 V CA -0.696 61.569 62.300 -0.058 0.000 0.826 81 V CB 1.195 32.982 31.823 -0.060 0.000 1.009 81 V HN 0.723 nan 8.190 nan 0.000 0.431 82 N N 4.659 123.330 118.700 -0.048 0.000 2.555 82 N HA 0.133 4.901 4.740 0.047 0.000 0.244 82 N C 0.772 176.256 175.510 -0.043 0.000 1.114 82 N CA 0.058 53.080 53.050 -0.046 0.000 0.963 82 N CB 0.815 39.273 38.487 -0.049 0.000 1.276 82 N HN 0.723 nan 8.380 nan 0.000 0.510 83 N N 1.305 119.982 118.700 -0.039 0.000 2.397 83 N HA 0.004 4.773 4.740 0.047 0.000 0.190 83 N C 0.089 175.581 175.510 -0.030 0.000 1.099 83 N CA -0.140 52.890 53.050 -0.033 0.000 0.876 83 N CB 0.531 39.000 38.487 -0.030 0.000 1.143 83 N HN 0.330 nan 8.380 nan 0.000 0.468 84 A N 1.156 123.957 122.820 -0.031 0.000 2.540 84 A HA 0.518 4.866 4.320 0.047 0.000 0.239 84 A C 0.082 177.650 177.584 -0.027 0.000 1.061 84 A CA 0.446 52.467 52.037 -0.026 0.000 0.758 84 A CB 0.013 18.997 19.000 -0.027 0.000 0.991 84 A HN 0.490 nan 8.150 nan 0.000 0.502 85 A N 1.690 124.501 122.820 -0.014 0.000 2.597 85 A HA 0.641 4.989 4.320 0.047 0.000 0.292 85 A C -0.884 176.713 177.584 0.021 0.000 1.057 85 A CA -0.099 51.937 52.037 -0.002 0.000 0.674 85 A CB 0.624 19.634 19.000 0.017 0.000 1.278 85 A HN 2.185 nan 8.150 nan 0.000 0.416 86 L N -0.731 120.512 121.223 0.033 0.000 2.388 86 L HA 0.981 5.349 4.340 0.047 0.000 0.264 86 L C -1.606 175.294 176.870 0.050 0.000 0.998 86 L CA -1.063 53.788 54.840 0.018 0.000 0.817 86 L CB 2.099 44.155 42.059 -0.004 0.000 1.338 86 L HN 0.443 nan 8.230 nan 0.000 0.414 87 V N 4.127 124.016 119.914 -0.042 0.000 2.384 87 V HA 0.470 4.618 4.120 0.047 0.000 0.287 87 V C 0.002 176.049 176.094 -0.078 0.000 1.020 87 V CA -0.140 62.084 62.300 -0.126 0.000 0.850 87 V CB 1.561 33.161 31.823 -0.371 0.000 0.987 87 V HN 0.597 nan 8.190 nan 0.000 0.436 88 I N 5.811 126.362 120.570 -0.032 0.000 2.405 88 I HA 0.390 4.589 4.170 0.047 0.000 0.280 88 I C -0.030 176.082 176.117 -0.007 0.000 1.027 88 I CA -0.248 61.045 61.300 -0.012 0.000 1.161 88 I CB 1.400 39.411 38.000 0.018 0.000 1.300 88 I HN 0.469 nan 8.210 nan 0.000 0.463 89 M N 6.566 126.151 119.600 -0.026 0.000 2.184 89 M HA 0.303 4.812 4.480 0.047 0.000 0.351 89 M C -0.541 175.766 176.300 0.012 0.000 1.395 89 M CA 0.572 55.864 55.300 -0.014 0.000 1.117 89 M CB 0.374 32.954 32.600 -0.033 0.000 1.708 89 M HN 0.509 nan 8.290 nan 0.000 0.468 90 Q N 4.273 124.096 119.800 0.037 0.000 2.327 90 Q HA 0.406 4.775 4.340 0.047 0.000 0.265 90 Q C -2.606 173.437 176.000 0.072 0.000 0.993 90 Q CA -1.776 54.053 55.803 0.044 0.000 0.885 90 Q CB 2.752 31.520 28.738 0.050 0.000 1.379 90 Q HN 0.371 nan 8.270 nan 0.000 0.408 91 P HA -0.018 nan 4.420 nan 0.000 0.272 91 P C 0.267 177.649 177.300 0.137 0.000 1.230 91 P CA -0.281 62.876 63.100 0.095 0.000 0.788 91 P CB 0.683 32.418 31.700 0.058 0.000 0.949 92 F N 2.008 121.986 119.950 0.047 0.000 2.043 92 F HA -0.235 4.320 4.527 0.047 0.000 0.297 92 F C 1.774 177.602 175.800 0.045 0.000 1.118 92 F CA 1.867 59.901 58.000 0.056 0.000 1.202 92 F CB -1.085 37.948 39.000 0.055 0.000 0.965 92 F HN 0.008 nan 8.300 nan 0.000 0.482 93 L N 0.272 121.369 121.223 -0.210 0.000 2.549 93 L HA -0.129 4.239 4.340 0.047 0.000 0.230 93 L C 1.619 178.367 176.870 -0.204 0.000 1.162 93 L CA 1.382 56.043 54.840 -0.297 0.000 0.834 93 L CB -1.591 40.410 42.059 -0.096 0.000 0.947 93 L HN 0.381 nan 8.230 nan 0.000 0.452 94 E N -1.733 118.391 120.200 -0.126 0.000 2.583 94 E HA 0.116 4.495 4.350 0.047 0.000 0.213 94 E C 0.138 176.709 176.600 -0.048 0.000 0.989 94 E CA -0.249 56.108 56.400 -0.071 0.000 0.991 94 E CB 0.947 30.631 29.700 -0.027 0.000 1.040 94 E HN 0.049 nan 8.360 nan 0.000 0.481 95 V N 2.721 122.596 119.914 -0.064 0.000 2.585 95 V HA 0.004 4.152 4.120 0.047 0.000 0.296 95 V C 0.750 176.846 176.094 0.004 0.000 1.035 95 V CA 0.352 62.661 62.300 0.015 0.000 1.084 95 V CB 0.712 32.583 31.823 0.079 0.000 0.953 95 V HN 0.253 nan 8.190 nan 0.000 0.483 96 T N 1.695 116.279 114.554 0.050 0.000 2.952 96 T HA 0.373 4.751 4.350 0.047 0.000 0.286 96 T C 0.919 175.671 174.700 0.085 0.000 1.024 96 T CA -0.724 61.400 62.100 0.040 0.000 1.029 96 T CB 1.710 70.599 68.868 0.035 0.000 1.094 96 T HN 0.597 nan 8.240 nan 0.000 0.515 97 K N 0.719 121.149 120.400 0.050 0.000 2.032 97 K HA -0.206 4.142 4.320 0.047 0.000 0.209 97 K C 2.119 178.803 176.600 0.140 0.000 1.048 97 K CA 2.087 58.414 56.287 0.066 0.000 0.927 97 K CB -0.251 32.258 32.500 0.015 0.000 0.712 97 K HN 0.877 nan 8.250 nan 0.000 0.441 98 E N 0.043 120.302 120.200 0.100 0.000 2.110 98 E HA -0.185 4.194 4.350 0.047 0.000 0.193 98 E C 1.917 178.592 176.600 0.125 0.000 0.988 98 E CA 1.106 57.566 56.400 0.100 0.000 0.804 98 E CB -0.323 29.413 29.700 0.061 0.000 0.745 98 E HN 0.355 nan 8.360 nan 0.000 0.458 99 A N 1.081 123.979 122.820 0.129 0.000 1.898 99 A HA -0.111 4.237 4.320 0.047 0.000 0.216 99 A C 1.994 179.688 177.584 0.184 0.000 1.181 99 A CA 1.208 53.321 52.037 0.126 0.000 0.620 99 A CB -0.828 18.239 19.000 0.112 0.000 0.819 99 A HN 0.408 nan 8.150 nan 0.000 0.442 100 F N 1.323 121.345 119.950 0.120 0.000 2.051 100 F HA -0.185 4.370 4.527 0.047 0.000 0.296 100 F C 1.881 177.829 175.800 0.247 0.000 1.122 100 F CA 2.207 60.333 58.000 0.210 0.000 1.201 100 F CB -0.282 38.810 39.000 0.153 0.000 0.978 100 F HN 0.230 nan 8.300 nan 0.000 0.472 101 D N 0.104 120.761 120.400 0.428 0.000 2.116 101 D HA -0.240 4.429 4.640 0.047 0.000 0.193 101 D C 2.285 178.670 176.300 0.141 0.000 0.998 101 D CA 1.759 55.929 54.000 0.283 0.000 0.836 101 D CB -0.524 40.405 40.800 0.215 0.000 0.951 101 D HN 0.233 nan 8.370 nan 0.000 0.449 102 R N 0.781 121.342 120.500 0.103 0.000 2.073 102 R HA -0.060 4.308 4.340 0.047 0.000 0.234 102 R C 2.207 178.511 176.300 0.007 0.000 1.134 102 R CA 1.716 57.849 56.100 0.054 0.000 0.952 102 R CB -0.366 29.962 30.300 0.046 0.000 0.850 102 R HN -0.043 nan 8.270 nan 0.000 0.433 103 S N -0.198 115.483 115.700 -0.032 0.000 2.359 103 S HA -0.103 4.395 4.470 0.047 0.000 0.224 103 S C 1.595 176.015 174.600 -0.301 0.000 1.035 103 S CA 1.499 59.603 58.200 -0.159 0.000 1.018 103 S CB -0.350 62.727 63.200 -0.205 0.000 0.876 103 S HN 0.299 nan 8.310 nan 0.000 0.448 104 F N 1.652 121.446 119.950 -0.259 0.000 2.325 104 F HA 0.024 4.577 4.527 0.043 0.000 0.299 104 F C 2.640 178.383 175.800 -0.096 0.000 1.090 104 F CA 0.558 58.415 58.000 -0.239 0.000 1.392 104 F CB -0.332 38.433 39.000 -0.392 0.000 1.053 104 F HN 0.094 nan 8.300 nan 0.000 0.521 105 S N -0.418 115.331 115.700 0.082 0.000 2.371 105 S HA -0.106 4.393 4.470 0.047 0.000 0.224 105 S C 2.212 176.844 174.600 0.054 0.000 1.029 105 S CA 1.216 59.468 58.200 0.088 0.000 0.978 105 S CB -0.310 62.943 63.200 0.088 0.000 0.833 105 S HN 0.104 nan 8.310 nan 0.000 0.466 106 V N 2.601 122.519 119.914 0.006 0.000 2.331 106 V HA -0.036 4.112 4.120 0.047 0.000 0.242 106 V C 1.799 177.869 176.094 -0.040 0.000 1.034 106 V CA 1.340 63.634 62.300 -0.010 0.000 1.027 106 V CB -0.724 31.088 31.823 -0.018 0.000 0.667 106 V HN 0.363 nan 8.190 nan 0.000 0.457 107 N N -0.364 118.272 118.700 -0.106 0.000 2.396 107 N HA -0.032 4.737 4.740 0.047 0.000 0.180 107 N C 1.292 176.729 175.510 -0.122 0.000 1.028 107 N CA 1.029 53.982 53.050 -0.162 0.000 0.893 107 N CB 0.242 38.543 38.487 -0.311 0.000 0.967 107 N HN 0.421 nan 8.380 nan 0.000 0.440 108 L N -1.074 120.124 121.223 -0.042 0.000 2.658 108 L HA 0.303 4.672 4.340 0.047 0.000 0.222 108 L C 1.849 178.879 176.870 0.266 0.000 1.033 108 L CA 0.242 55.149 54.840 0.111 0.000 0.949 108 L CB -0.115 42.034 42.059 0.149 0.000 1.698 108 L HN -0.229 nan 8.230 nan 0.000 0.498 109 R N -0.156 120.458 120.500 0.190 0.000 2.105 109 R HA -0.150 4.218 4.340 0.047 0.000 0.239 109 R C 2.162 178.614 176.300 0.254 0.000 1.135 109 R CA 1.838 58.062 56.100 0.205 0.000 0.967 109 R CB -0.136 30.270 30.300 0.176 0.000 0.861 109 R HN 0.626 nan 8.270 nan 0.000 0.442 110 S N -0.665 115.123 115.700 0.147 0.000 2.402 110 S HA -0.069 4.429 4.470 0.047 0.000 0.229 110 S C 1.966 176.600 174.600 0.056 0.000 1.021 110 S CA 1.173 59.407 58.200 0.058 0.000 0.974 110 S CB -0.251 62.957 63.200 0.013 0.000 0.800 110 S HN 0.142 nan 8.310 nan 0.000 0.484 111 V N 0.746 120.726 119.914 0.110 0.000 2.427 111 V HA -0.060 4.089 4.120 0.047 0.000 0.248 111 V C 2.188 178.336 176.094 0.090 0.000 1.051 111 V CA 1.602 63.939 62.300 0.062 0.000 1.048 111 V CB -1.071 30.772 31.823 0.032 0.000 0.666 111 V HN 0.388 nan 8.190 nan 0.000 0.456 112 F N 0.376 120.342 119.950 0.027 0.000 2.075 112 F HA -0.209 4.353 4.527 0.057 0.000 0.297 112 F C 2.685 178.488 175.800 0.004 0.000 1.113 112 F CA 2.257 60.292 58.000 0.058 0.000 1.218 112 F CB -0.633 38.459 39.000 0.154 0.000 0.984 112 F HN 0.089 nan 8.300 nan 0.000 0.472 113 Q N 0.282 120.165 119.800 0.139 0.000 2.030 113 Q HA -0.184 4.184 4.340 0.047 0.000 0.204 113 Q C 2.207 178.095 176.000 -0.187 0.000 0.986 113 Q CA 2.368 58.032 55.803 -0.231 0.000 0.843 113 Q CB -0.296 27.985 28.738 -0.761 0.000 0.904 113 Q HN 0.265 nan 8.270 nan 0.000 0.420 114 V N 0.437 120.268 119.914 -0.138 0.000 2.343 114 V HA -0.233 3.915 4.120 0.047 0.000 0.247 114 V C 2.325 178.371 176.094 -0.079 0.000 1.051 114 V CA 1.911 64.142 62.300 -0.115 0.000 1.036 114 V CB -0.592 31.175 31.823 -0.093 0.000 0.654 114 V HN 0.325 nan 8.190 nan 0.000 0.451 115 S N -0.727 114.938 115.700 -0.058 0.000 2.382 115 S HA -0.264 4.234 4.470 0.047 0.000 0.228 115 S C 2.005 176.577 174.600 -0.046 0.000 1.027 115 S CA 1.517 59.683 58.200 -0.057 0.000 0.991 115 S CB -0.294 62.861 63.200 -0.076 0.000 0.823 115 S HN 0.649 nan 8.310 nan 0.000 0.469 116 Q N 0.475 120.261 119.800 -0.025 0.000 2.050 116 Q HA -0.051 4.318 4.340 0.047 0.000 0.202 116 Q C 2.298 178.280 176.000 -0.030 0.000 0.980 116 Q CA 1.371 57.171 55.803 -0.005 0.000 0.840 116 Q CB -0.262 28.503 28.738 0.046 0.000 0.898 116 Q HN 0.547 nan 8.270 nan 0.000 0.424 117 M N -0.302 119.265 119.600 -0.055 0.000 2.086 117 M HA -0.178 4.331 4.480 0.047 0.000 0.261 117 M C 2.270 178.538 176.300 -0.054 0.000 1.067 117 M CA 1.194 56.458 55.300 -0.060 0.000 1.116 117 M CB -0.315 32.233 32.600 -0.087 0.000 1.348 117 M HN 0.079 nan 8.290 nan 0.000 0.407 118 V N 0.479 120.359 119.914 -0.057 0.000 2.307 118 V HA -0.230 3.918 4.120 0.047 0.000 0.245 118 V C 2.677 178.741 176.094 -0.049 0.000 1.045 118 V CA 2.010 64.279 62.300 -0.051 0.000 1.024 118 V CB -1.248 30.543 31.823 -0.053 0.000 0.651 118 V HN 0.518 nan 8.190 nan 0.000 0.449 119 A N -0.131 122.658 122.820 -0.051 0.000 1.933 119 A HA -0.226 4.122 4.320 0.047 0.000 0.218 119 A C 2.374 179.912 177.584 -0.077 0.000 1.175 119 A CA 1.771 53.772 52.037 -0.059 0.000 0.628 119 A CB -0.508 18.459 19.000 -0.055 0.000 0.814 119 A HN 0.500 nan 8.150 nan 0.000 0.444 120 R N -0.680 119.781 120.500 -0.066 0.000 2.096 120 R HA -0.168 4.200 4.340 0.047 0.000 0.235 120 R C 1.993 178.256 176.300 -0.062 0.000 1.127 120 R CA 1.629 57.688 56.100 -0.069 0.000 0.968 120 R CB -0.414 29.860 30.300 -0.043 0.000 0.861 120 R HN 0.737 nan 8.270 nan 0.000 0.440 121 D N 0.385 120.755 120.400 -0.049 0.000 2.084 121 D HA -0.155 4.513 4.640 0.047 0.000 0.194 121 D C 1.935 178.211 176.300 -0.039 0.000 0.990 121 D CA 1.390 55.366 54.000 -0.040 0.000 0.826 121 D CB 0.077 40.855 40.800 -0.036 0.000 0.971 121 D HN 0.053 nan 8.370 nan 0.000 0.453 122 M N -0.195 119.379 119.600 -0.043 0.000 2.080 122 M HA -0.136 4.372 4.480 0.047 0.000 0.260 122 M C 2.302 178.579 176.300 -0.039 0.000 1.068 122 M CA 1.339 56.619 55.300 -0.034 0.000 1.109 122 M CB -0.311 32.270 32.600 -0.031 0.000 1.342 122 M HN 0.171 nan 8.290 nan 0.000 0.405 123 I N 0.047 120.571 120.570 -0.077 0.000 2.226 123 I HA -0.310 3.888 4.170 0.047 0.000 0.245 123 I C 1.836 177.917 176.117 -0.059 0.000 1.100 123 I CA 1.567 62.803 61.300 -0.107 0.000 1.374 123 I CB -0.624 37.222 38.000 -0.255 0.000 1.057 123 I HN 0.398 nan 8.210 nan 0.000 0.413 124 N N 0.512 119.180 118.700 -0.053 0.000 2.166 124 N HA -0.166 4.603 4.740 0.047 0.000 0.186 124 N C 1.809 177.309 175.510 -0.017 0.000 1.019 124 N CA 1.003 54.035 53.050 -0.031 0.000 0.856 124 N CB -0.029 38.441 38.487 -0.028 0.000 0.993 124 N HN 0.250 nan 8.380 nan 0.000 0.426 125 R N -0.324 120.166 120.500 -0.017 0.000 2.275 125 R HA 0.113 4.482 4.340 0.047 0.000 0.199 125 R C 0.886 177.185 176.300 -0.001 0.000 0.989 125 R CA 0.549 56.644 56.100 -0.008 0.000 1.016 125 R CB 0.270 30.565 30.300 -0.009 0.000 0.918 125 R HN 0.196 nan 8.270 nan 0.000 0.473 126 G N 1.171 109.971 108.800 0.001 0.000 2.198 126 G HA2 -0.242 3.746 3.960 0.047 0.000 0.257 126 G HA3 -0.242 3.746 3.960 0.047 0.000 0.257 126 G C 0.038 174.947 174.900 0.015 0.000 1.042 126 G CA 0.298 45.406 45.100 0.014 0.000 0.791 126 G HN 0.282 nan 8.290 nan 0.000 0.502 127 V N -3.146 116.775 119.914 0.011 0.000 2.919 127 V HA 0.982 5.131 4.120 0.047 0.000 0.316 127 V C -1.799 174.304 176.094 0.016 0.000 1.077 127 V CA -2.307 60.000 62.300 0.012 0.000 0.977 127 V CB 2.210 34.037 31.823 0.006 0.000 1.039 127 V HN 0.150 nan 8.190 nan 0.000 0.441 128 P HA 0.602 nan 4.420 nan 0.000 0.276 128 P C -0.199 177.108 177.300 0.011 0.000 1.252 128 P CA 0.124 63.234 63.100 0.018 0.000 0.802 128 P CB 1.521 33.229 31.700 0.013 0.000 1.035 129 G N -1.091 107.715 108.800 0.009 0.000 2.692 129 G HA2 0.497 4.485 3.960 0.047 0.000 0.291 129 G HA3 0.497 4.485 3.960 0.047 0.000 0.291 129 G C -1.740 173.157 174.900 -0.006 0.000 1.423 129 G CA -0.448 44.651 45.100 -0.001 0.000 0.843 129 G HN 0.515 nan 8.290 nan 0.000 0.486 130 S N -0.352 115.338 115.700 -0.015 0.000 2.614 130 S HA 0.720 5.218 4.470 0.047 0.000 0.288 130 S C -0.881 173.698 174.600 -0.035 0.000 1.137 130 S CA -0.631 57.556 58.200 -0.022 0.000 0.992 130 S CB 0.650 63.840 63.200 -0.016 0.000 1.026 130 S HN 0.493 nan 8.310 nan 0.000 0.486 131 I N 4.315 124.864 120.570 -0.035 0.000 2.436 131 I HA 0.505 4.704 4.170 0.047 0.000 0.289 131 I C -0.902 175.193 176.117 -0.037 0.000 1.010 131 I CA -0.941 60.333 61.300 -0.042 0.000 1.098 131 I CB 2.142 40.115 38.000 -0.045 0.000 1.266 131 I HN 0.292 nan 8.210 nan 0.000 0.434 132 V N 5.676 125.567 119.914 -0.039 0.000 2.448 132 V HA 0.391 4.539 4.120 0.047 0.000 0.295 132 V C -0.392 175.682 176.094 -0.034 0.000 1.025 132 V CA -0.754 61.530 62.300 -0.027 0.000 0.859 132 V CB 1.770 33.582 31.823 -0.019 0.000 0.988 132 V HN 0.614 nan 8.190 nan 0.000 0.431 133 N N 3.267 121.948 118.700 -0.032 0.000 2.425 133 N HA 0.375 5.143 4.740 0.047 0.000 0.268 133 N C -0.503 174.987 175.510 -0.033 0.000 0.991 133 N CA -0.339 52.686 53.050 -0.042 0.000 0.931 133 N CB 2.097 40.552 38.487 -0.053 0.000 1.130 133 N HN 0.391 nan 8.380 nan 0.000 0.493 134 V N 1.705 121.597 119.914 -0.036 0.000 2.387 134 V HA 0.112 4.261 4.120 0.047 0.000 0.260 134 V C 1.126 177.190 176.094 -0.050 0.000 1.054 134 V CA 0.057 62.340 62.300 -0.028 0.000 0.967 134 V CB 0.367 32.177 31.823 -0.022 0.000 1.036 134 V HN 0.646 nan 8.190 nan 0.000 0.481 135 S N 3.760 119.433 115.700 -0.046 0.000 2.666 135 S HA 0.723 5.222 4.470 0.047 0.000 0.230 135 S C 0.246 174.809 174.600 -0.062 0.000 1.146 135 S CA 0.270 58.419 58.200 -0.085 0.000 1.162 135 S CB 1.475 64.629 63.200 -0.076 0.000 1.085 135 S HN 0.815 nan 8.310 nan 0.000 0.514 136 S N -1.217 114.448 115.700 -0.058 0.000 2.595 136 S HA 0.268 4.766 4.470 0.047 0.000 0.270 136 S C 0.501 175.115 174.600 0.023 0.000 1.145 136 S CA -0.017 58.179 58.200 -0.007 0.000 0.825 136 S CB 0.712 63.917 63.200 0.008 0.000 1.107 136 S HN 0.757 nan 8.310 nan 0.000 0.461 137 M N 2.242 121.888 119.600 0.077 0.000 2.374 137 M HA 0.096 4.604 4.480 0.047 0.000 0.264 137 M C 1.450 177.834 176.300 0.140 0.000 1.067 137 M CA 2.137 57.538 55.300 0.169 0.000 1.103 137 M CB -0.853 31.839 32.600 0.154 0.000 1.402 137 M HN 0.512 nan 8.290 nan 0.000 0.444 138 V N -1.438 118.514 119.914 0.064 0.000 3.541 138 V HA 0.236 4.384 4.120 0.047 0.000 0.272 138 V C 2.049 178.128 176.094 -0.026 0.000 1.215 138 V CA 0.904 63.248 62.300 0.072 0.000 1.176 138 V CB -1.680 30.207 31.823 0.106 0.000 0.854 138 V HN 0.475 nan 8.190 nan 0.000 0.496 139 A N -0.267 122.450 122.820 -0.172 0.000 2.169 139 A HA 0.106 4.455 4.320 0.047 0.000 0.212 139 A C 1.766 179.106 177.584 -0.406 0.000 1.153 139 A CA 1.411 53.239 52.037 -0.347 0.000 0.756 139 A CB -0.498 18.181 19.000 -0.535 0.000 0.813 139 A HN 0.794 nan 8.150 nan 0.000 0.471 140 H N -2.047 117.062 119.070 0.064 0.000 2.735 140 H HA 0.300 4.884 4.556 0.046 0.000 0.250 140 H C 0.378 175.768 175.328 0.104 0.000 0.948 140 H CA 0.446 56.539 56.048 0.076 0.000 1.137 140 H CB 0.593 30.400 29.762 0.076 0.000 1.440 140 H HN 0.334 nan 8.280 nan 0.000 0.444 141 V N 0.529 120.595 119.914 0.254 0.000 2.769 141 V HA 0.545 4.693 4.120 0.047 0.000 0.312 141 V C 0.548 176.783 176.094 0.236 0.000 1.058 141 V CA -0.803 61.650 62.300 0.254 0.000 0.952 141 V CB 1.813 33.858 31.823 0.371 0.000 1.019 141 V HN 0.346 nan 8.190 nan 0.000 0.445 142 T N 0.595 115.282 114.554 0.221 0.000 2.828 142 T HA 0.665 5.043 4.350 0.047 0.000 0.290 142 T C -0.826 174.063 174.700 0.316 0.000 1.019 142 T CA -0.097 62.135 62.100 0.219 0.000 1.031 142 T CB 1.036 69.993 68.868 0.149 0.000 1.001 142 T HN 1.044 nan 8.240 nan 0.000 0.531 143 F N 1.218 121.235 119.950 0.112 0.000 2.622 143 F HA 0.489 5.045 4.527 0.048 0.000 0.318 143 F C -2.766 173.079 175.800 0.075 0.000 1.135 143 F CA -2.171 55.902 58.000 0.121 0.000 1.015 143 F CB 1.756 40.814 39.000 0.096 0.000 1.275 143 F HN 0.468 nan 8.300 nan 0.000 0.457 144 P HA 0.255 nan 4.420 nan 0.000 0.265 144 P C -0.549 176.807 177.300 0.092 0.000 1.193 144 P CA 0.726 63.822 63.100 -0.007 0.000 0.765 144 P CB 0.279 31.822 31.700 -0.261 0.000 0.823 145 N N -0.000 118.743 118.700 0.073 0.000 2.863 145 N HA -0.210 4.559 4.740 0.047 0.000 0.245 145 N C -0.060 175.510 175.510 0.101 0.000 1.001 145 N CA 0.155 53.247 53.050 0.070 0.000 0.901 145 N CB -1.321 37.171 38.487 0.008 0.000 1.124 145 N HN 0.216 nan 8.380 nan 0.000 0.582 146 L N 0.549 121.869 121.223 0.161 0.000 3.017 146 L HA 0.408 4.776 4.340 0.047 0.000 0.255 146 L C 1.341 178.321 176.870 0.183 0.000 1.247 146 L CA 0.066 54.988 54.840 0.137 0.000 1.038 146 L CB 0.152 42.268 42.059 0.094 0.000 1.380 146 L HN 0.299 nan 8.230 nan 0.000 0.548 147 I N -0.832 119.847 120.570 0.182 0.000 2.208 147 I HA -0.347 3.851 4.170 0.047 0.000 0.245 147 I C 1.964 178.200 176.117 0.197 0.000 1.097 147 I CA 1.610 63.024 61.300 0.190 0.000 1.363 147 I CB 0.320 38.453 38.000 0.221 0.000 1.051 147 I HN 0.333 nan 8.210 nan 0.000 0.413 148 T N -0.151 114.525 114.554 0.204 0.000 2.737 148 T HA -0.252 4.126 4.350 0.047 0.000 0.265 148 T C 1.641 176.366 174.700 0.041 0.000 1.038 148 T CA 1.782 63.989 62.100 0.180 0.000 1.144 148 T CB -0.597 68.373 68.868 0.171 0.000 0.866 148 T HN 0.517 nan 8.240 nan 0.000 0.434 149 Y N 2.171 122.419 120.300 -0.087 0.000 2.181 149 Y HA -0.181 4.399 4.550 0.050 0.000 0.288 149 Y C 2.595 178.404 175.900 -0.151 0.000 1.146 149 Y CA 1.433 59.433 58.100 -0.166 0.000 1.164 149 Y CB -0.456 37.919 38.460 -0.141 0.000 0.982 149 Y HN 0.106 nan 8.280 nan 0.000 0.515 150 S N -0.441 115.306 115.700 0.078 0.000 2.382 150 S HA -0.204 4.295 4.470 0.047 0.000 0.228 150 S C 2.129 176.685 174.600 -0.072 0.000 1.027 150 S CA 1.367 59.565 58.200 -0.004 0.000 0.991 150 S CB -0.490 62.770 63.200 0.100 0.000 0.823 150 S HN 0.515 nan 8.310 nan 0.000 0.469 151 S N 1.359 117.059 115.700 0.000 0.000 2.368 151 S HA -0.133 4.365 4.470 0.047 0.000 0.225 151 S C 2.425 177.014 174.600 -0.018 0.000 1.030 151 S CA 1.684 59.938 58.200 0.091 0.000 0.999 151 S CB -0.739 62.644 63.200 0.305 0.000 0.844 151 S HN 0.883 nan 8.310 nan 0.000 0.459 152 T N 0.399 114.715 114.554 -0.397 0.000 2.867 152 T HA -0.002 4.376 4.350 0.047 0.000 0.268 152 T C 1.644 176.139 174.700 -0.343 0.000 1.057 152 T CA 0.800 62.532 62.100 -0.614 0.000 1.136 152 T CB -0.172 68.115 68.868 -0.967 0.000 0.874 152 T HN 0.123 nan 8.240 nan 0.000 0.466 153 K N 1.261 121.432 120.400 -0.381 0.000 2.167 153 K HA 0.196 4.545 4.320 0.047 0.000 0.203 153 K C 2.646 179.129 176.600 -0.196 0.000 1.052 153 K CA 1.168 57.266 56.287 -0.316 0.000 0.956 153 K CB -1.151 31.113 32.500 -0.394 0.000 0.735 153 K HN 0.535 nan 8.250 nan 0.000 0.451 154 G N 1.372 110.089 108.800 -0.139 0.000 2.418 154 G HA2 -0.225 3.763 3.960 0.047 0.000 0.217 154 G HA3 -0.225 3.763 3.960 0.047 0.000 0.217 154 G C 1.706 176.593 174.900 -0.021 0.000 1.158 154 G CA 1.110 46.161 45.100 -0.081 0.000 0.771 154 G HN 0.358 nan 8.290 nan 0.000 0.545 155 A N 0.468 123.305 122.820 0.029 0.000 1.933 155 A HA 0.036 4.385 4.320 0.047 0.000 0.218 155 A C 2.326 179.939 177.584 0.050 0.000 1.175 155 A CA 1.809 53.904 52.037 0.097 0.000 0.628 155 A CB -0.374 18.760 19.000 0.224 0.000 0.814 155 A HN 0.402 nan 8.150 nan 0.000 0.444 156 M N -0.354 119.235 119.600 -0.018 0.000 2.279 156 M HA -0.139 4.370 4.480 0.047 0.000 0.264 156 M C 1.902 178.174 176.300 -0.047 0.000 1.062 156 M CA 1.953 57.225 55.300 -0.047 0.000 1.099 156 M CB -0.312 32.229 32.600 -0.097 0.000 1.394 156 M HN 0.456 nan 8.290 nan 0.000 0.426 157 T N 0.622 115.148 114.554 -0.047 0.000 2.708 157 T HA -0.139 4.239 4.350 0.047 0.000 0.266 157 T C 1.727 176.428 174.700 0.001 0.000 1.037 157 T CA 1.366 63.453 62.100 -0.022 0.000 1.146 157 T CB -0.100 68.754 68.868 -0.024 0.000 0.865 157 T HN 0.340 nan 8.240 nan 0.000 0.435 158 M N 0.598 120.205 119.600 0.011 0.000 2.254 158 M HA 0.138 4.647 4.480 0.047 0.000 0.265 158 M C 2.235 178.531 176.300 -0.007 0.000 1.066 158 M CA 0.786 56.097 55.300 0.019 0.000 1.123 158 M CB -1.305 31.320 32.600 0.042 0.000 1.388 158 M HN 0.206 nan 8.290 nan 0.000 0.425 159 L N 0.291 121.497 121.223 -0.028 0.000 2.017 159 L HA -0.154 4.214 4.340 0.047 0.000 0.208 159 L C 2.164 178.960 176.870 -0.122 0.000 1.073 159 L CA 2.012 56.777 54.840 -0.124 0.000 0.745 159 L CB -1.145 40.803 42.059 -0.186 0.000 0.894 159 L HN 0.252 nan 8.230 nan 0.000 0.432 160 T N -0.516 113.990 114.554 -0.079 0.000 2.708 160 T HA -0.235 4.144 4.350 0.047 0.000 0.266 160 T C 1.928 176.606 174.700 -0.037 0.000 1.037 160 T CA 1.821 63.885 62.100 -0.059 0.000 1.146 160 T CB -0.214 68.633 68.868 -0.034 0.000 0.865 160 T HN 0.311 nan 8.240 nan 0.000 0.435 161 K N 0.786 121.175 120.400 -0.019 0.000 2.026 161 K HA -0.020 4.328 4.320 0.047 0.000 0.208 161 K C 2.530 179.123 176.600 -0.011 0.000 1.048 161 K CA 1.238 57.522 56.287 -0.004 0.000 0.929 161 K CB -0.292 32.215 32.500 0.011 0.000 0.713 161 K HN 0.283 nan 8.250 nan 0.000 0.439 162 A N 0.708 123.516 122.820 -0.019 0.000 1.969 162 A HA -0.130 4.218 4.320 0.047 0.000 0.218 162 A C 2.057 179.623 177.584 -0.030 0.000 1.169 162 A CA 1.340 53.367 52.037 -0.017 0.000 0.635 162 A CB -0.367 18.626 19.000 -0.010 0.000 0.810 162 A HN 0.300 nan 8.150 nan 0.000 0.445 163 M N -0.665 118.899 119.600 -0.060 0.000 2.132 163 M HA -0.117 4.391 4.480 0.047 0.000 0.263 163 M C 2.538 178.823 176.300 -0.025 0.000 1.065 163 M CA 1.347 56.611 55.300 -0.060 0.000 1.122 163 M CB -0.346 32.195 32.600 -0.099 0.000 1.365 163 M HN 0.477 nan 8.290 nan 0.000 0.411 164 A N 0.204 123.011 122.820 -0.022 0.000 1.933 164 A HA -0.204 4.144 4.320 0.047 0.000 0.218 164 A C 2.211 179.794 177.584 -0.002 0.000 1.175 164 A CA 1.548 53.579 52.037 -0.009 0.000 0.628 164 A CB -0.688 18.308 19.000 -0.007 0.000 0.814 164 A HN 0.502 nan 8.150 nan 0.000 0.444 165 M N -0.066 119.533 119.600 -0.002 0.000 2.099 165 M HA -0.132 4.376 4.480 0.047 0.000 0.262 165 M C 1.735 178.038 176.300 0.006 0.000 1.067 165 M CA 2.096 57.396 55.300 0.001 0.000 1.124 165 M CB -0.800 31.802 32.600 0.004 0.000 1.353 165 M HN 0.563 nan 8.290 nan 0.000 0.410 166 E N -0.085 120.124 120.200 0.016 0.000 2.152 166 E HA -0.087 4.291 4.350 0.047 0.000 0.192 166 E C 1.946 178.596 176.600 0.083 0.000 0.983 166 E CA 0.942 57.366 56.400 0.040 0.000 0.818 166 E CB 0.038 29.763 29.700 0.041 0.000 0.758 166 E HN 0.529 nan 8.360 nan 0.000 0.467 167 L N -0.314 120.954 121.223 0.075 0.000 2.554 167 L HA 0.186 4.555 4.340 0.047 0.000 0.225 167 L C 2.342 179.265 176.870 0.088 0.000 1.104 167 L CA 0.160 55.083 54.840 0.139 0.000 0.866 167 L CB -0.112 41.993 42.059 0.077 0.000 1.047 167 L HN 0.132 nan 8.230 nan 0.000 0.468 168 G N 1.962 110.775 108.800 0.022 0.000 2.476 168 G HA2 -0.204 3.785 3.960 0.047 0.000 0.218 168 G HA3 -0.204 3.785 3.960 0.047 0.000 0.218 168 G C -0.680 174.191 174.900 -0.047 0.000 1.164 168 G CA 0.755 45.850 45.100 -0.007 0.000 0.768 168 G HN 0.307 nan 8.290 nan 0.000 0.560 169 P HA -0.008 nan 4.420 nan 0.000 0.228 169 P C 0.449 177.555 177.300 -0.324 0.000 1.151 169 P CA 0.902 63.863 63.100 -0.231 0.000 0.770 169 P CB -0.048 31.467 31.700 -0.309 0.000 0.786 170 H N -1.431 117.635 119.070 -0.006 0.000 2.520 170 H HA 0.268 4.824 4.556 0.001 0.000 0.284 170 H C 0.271 175.594 175.328 -0.008 0.000 1.037 170 H CA -0.231 55.814 56.048 -0.006 0.000 1.168 170 H CB -0.054 29.704 29.762 -0.006 0.000 1.497 170 H HN -0.114 nan 8.280 nan 0.000 0.547 171 K N 0.420 120.853 120.400 0.055 0.000 3.129 171 K HA -0.170 4.179 4.320 0.047 0.000 0.273 171 K C -0.826 175.795 176.600 0.035 0.000 1.123 171 K CA 0.487 56.793 56.287 0.032 0.000 0.800 171 K CB -1.691 30.825 32.500 0.027 0.000 1.238 171 K HN 0.388 nan 8.250 nan 0.000 0.492 172 I N 1.602 122.200 120.570 0.046 0.000 2.339 172 I HA 0.213 4.411 4.170 0.047 0.000 0.290 172 I C 0.527 176.650 176.117 0.011 0.000 0.994 172 I CA -0.651 60.666 61.300 0.027 0.000 1.191 172 I CB 1.221 39.242 38.000 0.034 0.000 1.343 172 I HN 0.039 nan 8.210 nan 0.000 0.458 173 R N 4.957 125.455 120.500 -0.003 0.000 2.404 173 R HA 0.707 5.075 4.340 0.047 0.000 0.291 173 R C -1.114 175.176 176.300 -0.016 0.000 1.025 173 R CA -0.702 55.391 56.100 -0.011 0.000 0.991 173 R CB 1.958 32.246 30.300 -0.020 0.000 1.053 173 R HN 0.334 nan 8.270 nan 0.000 0.479 174 V N 3.236 123.140 119.914 -0.016 0.000 2.569 174 V HA 0.389 4.538 4.120 0.047 0.000 0.301 174 V C -0.507 175.578 176.094 -0.014 0.000 1.044 174 V CA -0.915 61.372 62.300 -0.022 0.000 0.874 174 V CB 1.668 33.472 31.823 -0.032 0.000 1.002 174 V HN 0.818 nan 8.190 nan 0.000 0.424 175 N N 1.716 120.410 118.700 -0.010 0.000 2.774 175 N HA 0.697 5.465 4.740 0.047 0.000 0.264 175 N C -0.898 174.616 175.510 0.007 0.000 1.415 175 N CA -0.490 52.564 53.050 0.007 0.000 0.815 175 N CB 2.619 41.118 38.487 0.021 0.000 1.514 175 N HN 0.759 nan 8.380 nan 0.000 0.523 176 S N -0.933 114.781 115.700 0.023 0.000 2.671 176 S HA 0.749 5.247 4.470 0.047 0.000 0.299 176 S C -0.957 173.670 174.600 0.044 0.000 1.116 176 S CA -0.562 57.650 58.200 0.020 0.000 0.912 176 S CB 1.612 64.820 63.200 0.012 0.000 1.130 176 S HN 0.214 nan 8.310 nan 0.000 0.501 177 V N 1.880 121.817 119.914 0.037 0.000 2.604 177 V HA 0.525 4.673 4.120 0.047 0.000 0.305 177 V C -0.791 175.333 176.094 0.049 0.000 1.043 177 V CA -0.772 61.559 62.300 0.052 0.000 0.888 177 V CB 1.765 33.616 31.823 0.047 0.000 0.995 177 V HN 0.985 nan 8.190 nan 0.000 0.429 178 N N 5.329 124.072 118.700 0.072 0.000 2.746 178 N HA 0.363 5.131 4.740 0.047 0.000 0.250 178 N C -2.950 172.611 175.510 0.085 0.000 1.146 178 N CA -1.118 51.981 53.050 0.083 0.000 0.828 178 N CB 2.593 41.172 38.487 0.153 0.000 1.158 178 N HN 0.378 nan 8.380 nan 0.000 0.519 179 P HA 0.175 nan 4.420 nan 0.000 0.278 179 P C 0.405 177.734 177.300 0.049 0.000 1.258 179 P CA -0.190 62.943 63.100 0.056 0.000 0.811 179 P CB 1.148 32.866 31.700 0.029 0.000 1.063 180 T N -0.135 114.461 114.554 0.070 0.000 2.924 180 T HA 0.234 4.612 4.350 0.047 0.000 0.301 180 T C -0.081 174.589 174.700 -0.050 0.000 1.120 180 T CA -0.651 61.486 62.100 0.061 0.000 0.940 180 T CB 0.110 69.138 68.868 0.268 0.000 1.591 180 T HN 0.027 nan 8.240 nan 0.000 0.578 181 V N 1.952 121.773 119.914 -0.156 0.000 2.617 181 V HA 0.252 4.400 4.120 0.047 0.000 0.304 181 V C -0.083 175.848 176.094 -0.272 0.000 1.040 181 V CA 0.101 62.180 62.300 -0.368 0.000 1.149 181 V CB 0.608 31.928 31.823 -0.837 0.000 0.914 181 V HN 0.579 nan 8.190 nan 0.000 0.487 182 V N 6.310 126.108 119.914 -0.194 0.000 2.531 182 V HA 0.280 4.428 4.120 0.047 0.000 0.301 182 V C 0.039 176.072 176.094 -0.101 0.000 1.034 182 V CA -0.749 61.498 62.300 -0.089 0.000 0.865 182 V CB 1.778 33.573 31.823 -0.047 0.000 0.995 182 V HN 0.576 nan 8.190 nan 0.000 0.424 183 L N 5.570 126.764 121.223 -0.048 0.000 2.858 183 L HA 0.137 4.506 4.340 0.047 0.000 0.243 183 L C 1.311 178.165 176.870 -0.028 0.000 1.416 183 L CA 0.758 55.578 54.840 -0.034 0.000 1.182 183 L CB -1.569 40.505 42.059 0.025 0.000 1.564 183 L HN 0.984 nan 8.230 nan 0.000 0.436 184 T N -5.212 109.315 114.554 -0.046 0.000 2.891 184 T HA 0.205 4.583 4.350 0.047 0.000 0.294 184 T C 1.096 175.770 174.700 -0.043 0.000 1.065 184 T CA -0.662 61.416 62.100 -0.037 0.000 0.936 184 T CB 0.979 69.822 68.868 -0.041 0.000 1.415 184 T HN 0.154 nan 8.240 nan 0.000 0.572 185 D N -0.328 120.048 120.400 -0.040 0.000 2.144 185 D HA -0.086 4.582 4.640 0.047 0.000 0.199 185 D C 1.880 178.143 176.300 -0.061 0.000 0.984 185 D CA 1.030 55.006 54.000 -0.041 0.000 0.834 185 D CB -0.264 40.516 40.800 -0.034 0.000 0.955 185 D HN 0.536 nan 8.370 nan 0.000 0.465 186 M N 0.432 119.985 119.600 -0.078 0.000 2.132 186 M HA -0.075 4.433 4.480 0.047 0.000 0.263 186 M C 2.063 178.275 176.300 -0.146 0.000 1.065 186 M CA 1.929 57.158 55.300 -0.118 0.000 1.122 186 M CB -0.167 32.356 32.600 -0.128 0.000 1.365 186 M HN -0.017 nan 8.290 nan 0.000 0.411 187 G N 0.470 109.188 108.800 -0.137 0.000 2.422 187 G HA2 -0.211 3.778 3.960 0.047 0.000 0.218 187 G HA3 -0.211 3.778 3.960 0.047 0.000 0.218 187 G C 1.530 176.356 174.900 -0.125 0.000 1.146 187 G CA 0.887 45.886 45.100 -0.169 0.000 0.769 187 G HN 0.466 nan 8.290 nan 0.000 0.547 188 K N 0.240 120.595 120.400 -0.074 0.000 2.057 188 K HA -0.030 4.318 4.320 0.047 0.000 0.206 188 K C 2.417 179.006 176.600 -0.019 0.000 1.050 188 K CA 1.240 57.509 56.287 -0.030 0.000 0.935 188 K CB -0.139 32.351 32.500 -0.017 0.000 0.715 188 K HN 0.276 nan 8.250 nan 0.000 0.439 189 K N 1.126 121.501 120.400 -0.043 0.000 2.009 189 K HA -0.162 4.187 4.320 0.047 0.000 0.210 189 K C 1.935 178.520 176.600 -0.025 0.000 1.049 189 K CA 1.500 57.763 56.287 -0.040 0.000 0.929 189 K CB -0.070 32.388 32.500 -0.071 0.000 0.714 189 K HN -0.080 nan 8.250 nan 0.000 0.440 190 V N 1.097 120.978 119.914 -0.056 0.000 2.515 190 V HA -0.152 3.997 4.120 0.047 0.000 0.250 190 V C 1.563 177.787 176.094 0.217 0.000 1.058 190 V CA 1.947 64.245 62.300 -0.002 0.000 1.064 190 V CB -0.027 31.683 31.823 -0.189 0.000 0.675 190 V HN 0.548 nan 8.190 nan 0.000 0.461 191 S N -0.624 115.178 115.700 0.170 0.000 2.562 191 S HA 0.468 4.967 4.470 0.047 0.000 0.246 191 S C 1.467 176.204 174.600 0.230 0.000 1.056 191 S CA 0.269 58.648 58.200 0.299 0.000 1.042 191 S CB 0.748 64.008 63.200 0.100 0.000 0.822 191 S HN 0.394 nan 8.310 nan 0.000 0.465 192 A N 1.779 124.695 122.820 0.160 0.000 1.908 192 A HA -0.092 4.256 4.320 0.047 0.000 0.218 192 A C 1.159 178.820 177.584 0.129 0.000 1.181 192 A CA 1.481 53.582 52.037 0.107 0.000 0.627 192 A CB -0.787 18.247 19.000 0.056 0.000 0.818 192 A HN 0.606 nan 8.150 nan 0.000 0.445 193 D N -0.160 120.341 120.400 0.169 0.000 2.358 193 D HA 0.152 4.821 4.640 0.047 0.000 0.258 193 D C -1.035 175.392 176.300 0.212 0.000 1.223 193 D CA -1.893 52.206 54.000 0.165 0.000 0.886 193 D CB 0.909 41.793 40.800 0.140 0.000 1.120 193 D HN 0.126 nan 8.370 nan 0.000 0.482 194 P HA -0.220 nan 4.420 nan 0.000 0.215 194 P C 1.071 178.436 177.300 0.108 0.000 1.153 194 P CA 1.033 64.200 63.100 0.111 0.000 0.853 194 P CB 0.442 32.187 31.700 0.075 0.000 0.788 195 E N -0.250 120.019 120.200 0.116 0.000 2.072 195 E HA -0.171 4.207 4.350 0.047 0.000 0.191 195 E C 1.932 178.614 176.600 0.137 0.000 0.985 195 E CA 0.901 57.364 56.400 0.103 0.000 0.801 195 E CB -1.298 28.459 29.700 0.094 0.000 0.750 195 E HN 0.136 nan 8.360 nan 0.000 0.452 196 F N 0.962 120.933 119.950 0.035 0.000 2.075 196 F HA -0.101 4.453 4.527 0.047 0.000 0.297 196 F C 2.098 177.943 175.800 0.075 0.000 1.113 196 F CA 2.053 60.070 58.000 0.029 0.000 1.218 196 F CB -0.993 38.011 39.000 0.006 0.000 0.984 196 F HN 0.084 nan 8.300 nan 0.000 0.472 197 A N 0.761 123.552 122.820 -0.049 0.000 1.940 197 A HA -0.243 4.105 4.320 0.047 0.000 0.219 197 A C 2.454 180.035 177.584 -0.004 0.000 1.176 197 A CA 1.891 53.906 52.037 -0.037 0.000 0.631 197 A CB -0.971 18.129 19.000 0.167 0.000 0.814 197 A HN 0.548 nan 8.150 nan 0.000 0.446 198 R N -0.660 119.837 120.500 -0.005 0.000 2.066 198 R HA -0.133 4.236 4.340 0.047 0.000 0.232 198 R C 1.948 178.225 176.300 -0.037 0.000 1.131 198 R CA 1.508 57.596 56.100 -0.021 0.000 0.955 198 R CB -0.179 30.123 30.300 0.002 0.000 0.851 198 R HN 0.248 nan 8.270 nan 0.000 0.432 199 K N 1.049 121.425 120.400 -0.040 0.000 2.026 199 K HA -0.154 4.194 4.320 0.047 0.000 0.208 199 K C 2.103 178.685 176.600 -0.029 0.000 1.048 199 K CA 0.964 57.234 56.287 -0.028 0.000 0.929 199 K CB -0.690 31.806 32.500 -0.006 0.000 0.713 199 K HN 0.295 nan 8.250 nan 0.000 0.439 200 L N 1.340 122.488 121.223 -0.125 0.000 2.012 200 L HA -0.243 4.125 4.340 0.047 0.000 0.210 200 L C 2.627 179.675 176.870 0.296 0.000 1.073 200 L CA 1.708 56.545 54.840 -0.004 0.000 0.748 200 L CB -0.292 41.604 42.059 -0.271 0.000 0.891 200 L HN 0.234 nan 8.230 nan 0.000 0.431 201 K N -0.002 120.467 120.400 0.114 0.000 2.057 201 K HA -0.286 4.063 4.320 0.047 0.000 0.207 201 K C 1.961 178.578 176.600 0.029 0.000 1.049 201 K CA 1.929 58.141 56.287 -0.126 0.000 0.931 201 K CB -0.138 32.050 32.500 -0.520 0.000 0.714 201 K HN 0.376 nan 8.250 nan 0.000 0.440 202 E N 0.546 120.754 120.200 0.014 0.000 2.204 202 E HA -0.214 4.164 4.350 0.047 0.000 0.194 202 E C 2.058 178.689 176.600 0.051 0.000 0.989 202 E CA 0.754 57.162 56.400 0.014 0.000 0.824 202 E CB 0.056 29.752 29.700 -0.007 0.000 0.756 202 E HN 0.242 nan 8.360 nan 0.000 0.477 203 R N -0.214 120.341 120.500 0.092 0.000 2.189 203 R HA -0.056 4.312 4.340 0.047 0.000 0.218 203 R C 0.026 176.324 176.300 -0.003 0.000 1.074 203 R CA 0.345 56.456 56.100 0.018 0.000 0.991 203 R CB -0.097 30.201 30.300 -0.004 0.000 0.883 203 R HN 0.153 nan 8.270 nan 0.000 0.457 204 H N 0.822 119.946 119.070 0.090 0.000 2.929 204 H HA 0.067 4.651 4.556 0.047 0.000 0.317 204 H C -1.758 173.586 175.328 0.028 0.000 1.031 204 H CA -1.571 54.547 56.048 0.117 0.000 1.466 204 H CB 1.352 31.201 29.762 0.145 0.000 1.482 204 H HN 0.052 nan 8.280 nan 0.000 0.561 205 P HA -0.181 nan 4.420 nan 0.000 0.216 205 P C 0.902 178.235 177.300 0.055 0.000 1.150 205 P CA 1.298 64.425 63.100 0.043 0.000 0.843 205 P CB 0.281 31.995 31.700 0.023 0.000 0.787 206 L N -1.674 119.602 121.223 0.089 0.000 2.599 206 L HA 0.116 4.484 4.340 0.047 0.000 0.230 206 L C 0.343 177.224 176.870 0.018 0.000 1.141 206 L CA -0.021 54.849 54.840 0.051 0.000 0.877 206 L CB -0.421 41.672 42.059 0.056 0.000 1.009 206 L HN -0.055 nan 8.230 nan 0.000 0.447 207 R N 1.343 121.862 120.500 0.032 0.000 3.416 207 R HA -0.190 4.179 4.340 0.047 0.000 0.263 207 R C -0.293 175.910 176.300 -0.161 0.000 1.053 207 R CA 0.947 57.020 56.100 -0.045 0.000 0.705 207 R CB -2.272 27.999 30.300 -0.048 0.000 1.124 207 R HN 0.642 nan 8.270 nan 0.000 0.444 208 K N -2.351 117.912 120.400 -0.228 0.000 2.615 208 K HA 0.583 4.932 4.320 0.047 0.000 0.291 208 K C -1.005 175.343 176.600 -0.420 0.000 1.017 208 K CA -1.006 55.072 56.287 -0.348 0.000 0.882 208 K CB 0.986 33.395 32.500 -0.151 0.000 1.522 208 K HN -0.188 nan 8.250 nan 0.000 0.412 209 F N 0.753 120.569 119.950 -0.223 0.000 2.457 209 F HA 0.663 5.219 4.527 0.048 0.000 0.330 209 F C 0.632 176.367 175.800 -0.108 0.000 1.069 209 F CA -0.929 56.932 58.000 -0.232 0.000 1.009 209 F CB 1.579 40.480 39.000 -0.166 0.000 1.276 209 F HN 0.808 nan 8.300 nan 0.000 0.492 210 A N 0.668 123.576 122.820 0.147 0.000 2.304 210 A HA 0.512 4.860 4.320 0.047 0.000 0.271 210 A C -0.089 177.534 177.584 0.065 0.000 1.091 210 A CA -0.483 51.603 52.037 0.083 0.000 0.812 210 A CB 0.220 19.262 19.000 0.070 0.000 1.056 210 A HN 0.607 nan 8.150 nan 0.000 0.489 211 E N 0.592 120.819 120.200 0.045 0.000 2.250 211 E HA 0.286 4.664 4.350 0.047 0.000 0.269 211 E C 1.283 177.898 176.600 0.025 0.000 1.018 211 E CA -0.636 55.784 56.400 0.033 0.000 0.873 211 E CB 1.457 31.173 29.700 0.026 0.000 1.134 211 E HN 0.282 nan 8.360 nan 0.000 0.403 212 V N 1.476 121.401 119.914 0.018 0.000 2.332 212 V HA -0.271 3.877 4.120 0.047 0.000 0.248 212 V C 2.292 178.397 176.094 0.019 0.000 1.055 212 V CA 2.223 64.531 62.300 0.014 0.000 1.038 212 V CB -0.396 31.432 31.823 0.008 0.000 0.651 212 V HN 0.736 nan 8.190 nan 0.000 0.450 213 E N 0.065 120.278 120.200 0.021 0.000 2.085 213 E HA -0.293 4.085 4.350 0.047 0.000 0.194 213 E C 1.857 178.473 176.600 0.028 0.000 0.994 213 E CA 1.694 58.109 56.400 0.025 0.000 0.801 213 E CB -0.089 29.625 29.700 0.023 0.000 0.743 213 E HN 0.635 nan 8.360 nan 0.000 0.453 214 D N -0.008 120.408 120.400 0.026 0.000 2.123 214 D HA -0.156 4.513 4.640 0.047 0.000 0.196 214 D C 2.091 178.410 176.300 0.032 0.000 0.992 214 D CA 1.227 55.242 54.000 0.026 0.000 0.833 214 D CB -0.284 40.533 40.800 0.029 0.000 0.954 214 D HN 0.145 nan 8.370 nan 0.000 0.455 215 V N 0.842 120.775 119.914 0.032 0.000 2.307 215 V HA -0.193 3.955 4.120 0.047 0.000 0.245 215 V C 2.733 178.850 176.094 0.039 0.000 1.045 215 V CA 1.017 63.337 62.300 0.034 0.000 1.024 215 V CB -0.617 31.220 31.823 0.024 0.000 0.651 215 V HN 0.044 nan 8.190 nan 0.000 0.449 216 V N 0.744 120.680 119.914 0.035 0.000 2.332 216 V HA -0.259 3.890 4.120 0.047 0.000 0.248 216 V C 2.408 178.541 176.094 0.065 0.000 1.055 216 V CA 2.132 64.457 62.300 0.041 0.000 1.038 216 V CB -0.938 30.906 31.823 0.036 0.000 0.651 216 V HN 0.552 nan 8.190 nan 0.000 0.450 217 N N 0.284 119.021 118.700 0.063 0.000 2.069 217 N HA -0.146 4.622 4.740 0.047 0.000 0.191 217 N C 2.109 177.688 175.510 0.114 0.000 1.031 217 N CA 1.927 55.024 53.050 0.079 0.000 0.852 217 N CB -0.420 38.093 38.487 0.043 0.000 1.018 217 N HN 0.412 nan 8.380 nan 0.000 0.423 218 S N 0.778 116.535 115.700 0.094 0.000 2.383 218 S HA 0.088 4.586 4.470 0.047 0.000 0.227 218 S C 2.094 176.799 174.600 0.176 0.000 1.026 218 S CA 0.367 58.649 58.200 0.136 0.000 0.981 218 S CB -0.028 63.226 63.200 0.089 0.000 0.818 218 S HN 0.265 nan 8.310 nan 0.000 0.472 219 I N 0.908 121.545 120.570 0.112 0.000 2.179 219 I HA -0.188 4.010 4.170 0.047 0.000 0.242 219 I C 2.034 178.211 176.117 0.100 0.000 1.088 219 I CA 0.952 62.300 61.300 0.080 0.000 1.357 219 I CB -0.335 37.685 38.000 0.034 0.000 1.051 219 I HN 0.225 nan 8.210 nan 0.000 0.409 220 L N -0.058 121.247 121.223 0.136 0.000 2.046 220 L HA -0.224 4.144 4.340 0.047 0.000 0.208 220 L C 2.327 179.368 176.870 0.286 0.000 1.077 220 L CA 1.789 56.753 54.840 0.207 0.000 0.747 220 L CB -0.941 41.270 42.059 0.254 0.000 0.896 220 L HN 0.159 nan 8.230 nan 0.000 0.432 221 F N -0.671 119.345 119.950 0.111 0.000 2.095 221 F HA -0.268 4.290 4.527 0.050 0.000 0.298 221 F C 2.127 177.978 175.800 0.086 0.000 1.104 221 F CA 1.493 59.546 58.000 0.089 0.000 1.232 221 F CB -0.227 38.806 39.000 0.056 0.000 0.987 221 F HN -0.024 nan 8.300 nan 0.000 0.475 222 L N 0.151 121.413 121.223 0.065 0.000 2.141 222 L HA -0.147 4.221 4.340 0.047 0.000 0.209 222 L C 2.293 179.130 176.870 -0.056 0.000 1.094 222 L CA 1.431 56.238 54.840 -0.056 0.000 0.763 222 L CB -1.435 40.651 42.059 0.046 0.000 0.908 222 L HN 0.272 nan 8.230 nan 0.000 0.437 223 L N -1.097 120.136 121.223 0.017 0.000 2.240 223 L HA -0.039 4.330 4.340 0.047 0.000 0.211 223 L C 1.533 178.490 176.870 0.146 0.000 1.106 223 L CA 0.162 55.021 54.840 0.032 0.000 0.793 223 L CB -0.408 41.611 42.059 -0.066 0.000 0.927 223 L HN 0.295 nan 8.230 nan 0.000 0.446 224 S N -0.271 115.531 115.700 0.171 0.000 2.614 224 S HA 0.007 4.505 4.470 0.047 0.000 0.265 224 S C 0.621 175.183 174.600 -0.063 0.000 1.303 224 S CA -0.280 57.986 58.200 0.111 0.000 1.000 224 S CB 0.968 64.175 63.200 0.013 0.000 0.935 224 S HN 0.330 nan 8.310 nan 0.000 0.551 225 D N -0.355 120.003 120.400 -0.069 0.000 2.324 225 D HA 0.036 4.705 4.640 0.047 0.000 0.235 225 D C 1.067 177.294 176.300 -0.121 0.000 1.095 225 D CA -0.049 53.900 54.000 -0.085 0.000 0.871 225 D CB -0.134 40.634 40.800 -0.054 0.000 0.906 225 D HN 0.328 nan 8.370 nan 0.000 0.522 226 R N 0.215 120.604 120.500 -0.184 0.000 2.310 226 R HA 0.118 4.486 4.340 0.047 0.000 0.202 226 R C 0.657 176.744 176.300 -0.356 0.000 0.933 226 R CA 0.322 56.318 56.100 -0.173 0.000 1.054 226 R CB -0.199 30.066 30.300 -0.058 0.000 0.985 226 R HN 0.329 nan 8.270 nan 0.000 0.489 227 S N -1.796 113.637 115.700 -0.444 0.000 2.835 227 S HA 0.340 4.838 4.470 0.047 0.000 0.248 227 S C 1.127 175.613 174.600 -0.191 0.000 1.070 227 S CA -0.041 57.898 58.200 -0.434 0.000 1.090 227 S CB 0.999 63.755 63.200 -0.740 0.000 0.978 227 S HN 0.117 nan 8.310 nan 0.000 0.510 228 A N 1.468 124.213 122.820 -0.125 0.000 2.131 228 A HA 0.079 4.428 4.320 0.047 0.000 0.220 228 A C 1.715 179.273 177.584 -0.044 0.000 1.158 228 A CA 1.362 53.356 52.037 -0.070 0.000 0.665 228 A CB -0.448 18.522 19.000 -0.050 0.000 0.795 228 A HN 0.580 nan 8.150 nan 0.000 0.460 229 S N -0.422 115.257 115.700 -0.035 0.000 2.651 229 S HA 0.199 4.698 4.470 0.047 0.000 0.246 229 S C -0.214 174.381 174.600 -0.007 0.000 1.039 229 S CA -0.249 57.942 58.200 -0.015 0.000 1.013 229 S CB 0.457 63.655 63.200 -0.004 0.000 0.861 229 S HN 0.401 nan 8.310 nan 0.000 0.485 230 T N 1.972 116.514 114.554 -0.019 0.000 2.772 230 T HA 0.635 5.013 4.350 0.047 0.000 0.288 230 T C -0.565 174.131 174.700 -0.007 0.000 0.994 230 T CA -0.327 61.773 62.100 -0.001 0.000 0.951 230 T CB 1.399 70.272 68.868 0.008 0.000 0.933 230 T HN 0.088 nan 8.240 nan 0.000 0.447 231 S N 1.544 117.247 115.700 0.005 0.000 2.556 231 S HA 0.588 5.086 4.470 0.047 0.000 0.280 231 S C 0.667 175.272 174.600 0.008 0.000 1.141 231 S CA 0.450 58.651 58.200 0.002 0.000 0.883 231 S CB 0.919 64.116 63.200 -0.005 0.000 1.103 231 S HN 1.259 nan 8.310 nan 0.000 0.453 232 G N 2.197 111.001 108.800 0.007 0.000 2.254 232 G HA2 -0.069 3.919 3.960 0.047 0.000 0.225 232 G HA3 -0.069 3.919 3.960 0.047 0.000 0.225 232 G C 0.735 175.648 174.900 0.021 0.000 1.003 232 G CA 0.354 45.460 45.100 0.010 0.000 0.622 232 G HN 1.457 nan 8.290 nan 0.000 0.507 233 G N -0.714 108.104 108.800 0.030 0.000 3.211 233 G HA2 0.885 4.873 3.960 0.047 0.000 0.167 233 G HA3 0.885 4.873 3.960 0.047 0.000 0.167 233 G C 0.163 175.096 174.900 0.055 0.000 1.212 233 G CA 0.211 45.339 45.100 0.046 0.000 0.928 233 G HN 1.549 nan 8.290 nan 0.000 0.607 234 G N -1.539 107.302 108.800 0.069 0.000 2.682 234 G HA2 0.536 4.525 3.960 0.047 0.000 0.290 234 G HA3 0.536 4.525 3.960 0.047 0.000 0.290 234 G C -1.728 173.221 174.900 0.080 0.000 1.425 234 G CA -0.714 44.433 45.100 0.078 0.000 0.807 234 G HN 0.550 nan 8.290 nan 0.000 0.482 235 I N 0.695 121.316 120.570 0.086 0.000 2.378 235 I HA 0.326 4.525 4.170 0.047 0.000 0.291 235 I C -0.345 175.817 176.117 0.075 0.000 0.992 235 I CA -0.593 60.754 61.300 0.079 0.000 1.154 235 I CB 1.879 39.934 38.000 0.091 0.000 1.315 235 I HN 0.127 nan 8.210 nan 0.000 0.448 236 L N 6.967 128.230 121.223 0.065 0.000 2.313 236 L HA 0.244 4.612 4.340 0.047 0.000 0.282 236 L C 0.075 176.990 176.870 0.074 0.000 1.092 236 L CA -0.302 54.585 54.840 0.078 0.000 0.831 236 L CB 0.990 43.089 42.059 0.066 0.000 1.159 236 L HN 0.392 nan 8.230 nan 0.000 0.442 237 V N 2.327 122.291 119.914 0.084 0.000 2.737 237 V HA 0.079 4.228 4.120 0.047 0.000 0.320 237 V C 0.252 176.412 176.094 0.110 0.000 1.174 237 V CA -0.304 62.044 62.300 0.079 0.000 1.355 237 V CB 0.179 32.039 31.823 0.061 0.000 1.558 237 V HN 0.837 nan 8.190 nan 0.000 0.618 238 D N 1.214 121.700 120.400 0.143 0.000 2.363 238 D HA 0.198 4.867 4.640 0.047 0.000 0.214 238 D C 1.183 177.673 176.300 0.316 0.000 1.093 238 D CA 0.308 54.439 54.000 0.219 0.000 0.837 238 D CB 0.506 41.440 40.800 0.223 0.000 0.948 238 D HN 0.459 nan 8.370 nan 0.000 0.507 239 A N -0.028 122.928 122.820 0.227 0.000 2.783 239 A HA 0.043 4.391 4.320 0.047 0.000 0.292 239 A C 1.712 179.446 177.584 0.250 0.000 1.495 239 A CA 1.414 53.588 52.037 0.228 0.000 0.787 239 A CB -2.198 16.949 19.000 0.244 0.000 1.017 239 A HN 1.472 nan 8.150 nan 0.000 0.516 240 G N -3.278 105.630 108.800 0.179 0.000 2.162 240 G HA2 -0.396 3.593 3.960 0.047 0.000 0.260 240 G HA3 -0.396 3.593 3.960 0.047 0.000 0.260 240 G C 0.699 175.651 174.900 0.088 0.000 0.976 240 G CA 1.327 46.495 45.100 0.114 0.000 0.655 240 G HN 1.850 nan 8.290 nan 0.000 0.533 241 Y N 0.295 120.591 120.300 -0.007 0.000 2.151 241 Y HA -0.043 4.535 4.550 0.047 0.000 0.284 241 Y C 2.605 178.464 175.900 -0.069 0.000 1.166 241 Y CA 2.387 60.396 58.100 -0.152 0.000 1.163 241 Y CB -0.191 38.134 38.460 -0.226 0.000 0.974 241 Y HN 0.287 nan 8.280 nan 0.000 0.511 242 L N -0.323 120.959 121.223 0.098 0.000 2.353 242 L HA -0.097 4.271 4.340 0.047 0.000 0.220 242 L C 2.156 178.989 176.870 -0.063 0.000 1.133 242 L CA 1.581 56.439 54.840 0.030 0.000 0.798 242 L CB -0.782 41.308 42.059 0.052 0.000 0.922 242 L HN 0.319 nan 8.230 nan 0.000 0.445 243 A N -1.970 120.805 122.820 -0.075 0.000 2.379 243 A HA 0.282 4.631 4.320 0.047 0.000 0.236 243 A C 1.159 178.669 177.584 -0.125 0.000 1.272 243 A CA 0.374 52.364 52.037 -0.077 0.000 0.886 243 A CB -0.417 18.559 19.000 -0.041 0.000 0.962 243 A HN 0.361 nan 8.150 nan 0.000 0.504 244 S N 0.000 115.563 115.700 -0.229 0.000 2.498 244 S HA 0.000 4.498 4.470 0.047 0.000 0.327 244 S CA 0.000 58.041 58.200 -0.265 0.000 1.107 244 S CB 0.000 62.940 63.200 -0.434 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517