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 1wnt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELFLAGRRV LVTGAGKGIG RGTVQALHAT GARVVAVSRT QADLDSLVRE DATA SEQUENCE CPGIEPVCVD LGDWEATERA LGSVGPVDLL VNNAAVALLQ PFLEVTKEAF DATA SEQUENCE DRSFEVNLRA VIQVSQIVAR GLIARGVPGA IVNVSSQcSQ RAVTNHSVYc DATA SEQUENCE STKGALDMLT KVMALELGPH KIRVNAVNPT VVMTSMGQAT WSDPHKAKTM DATA SEQUENCE LNRIPLGKFA EVEHVVNAIL FLLSDRSGMT TGSTLPVEGG FWAC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.237 176.300 -0.105 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 E N 4.035 124.112 120.200 -0.205 0.000 2.217 2 E HA 0.203 4.553 4.350 -0.000 0.000 0.279 2 E C 0.322 176.678 176.600 -0.406 0.000 1.068 2 E CA 0.138 56.338 56.400 -0.333 0.000 0.882 2 E CB 0.797 30.175 29.700 -0.537 0.000 1.039 2 E HN 0.821 nan 8.360 nan 0.000 0.418 3 L N 3.623 124.723 121.223 -0.204 0.000 2.249 3 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 3 L C 0.181 177.065 176.870 0.023 0.000 1.090 3 L CA 0.022 54.807 54.840 -0.092 0.000 0.802 3 L CB -0.014 42.045 42.059 -0.000 0.000 0.947 3 L HN 0.450 nan 8.230 nan 0.000 0.453 4 F N 0.012 119.962 119.950 -0.001 0.000 2.860 4 F HA -0.180 4.347 4.527 -0.000 0.000 0.355 4 F C 0.774 176.567 175.800 -0.011 0.000 1.024 4 F CA 0.079 58.075 58.000 -0.007 0.000 1.160 4 F CB -1.967 37.027 39.000 -0.010 0.000 1.422 4 F HN -0.061 nan 8.300 nan 0.000 0.766 5 L N -0.508 120.819 121.223 0.173 0.000 2.470 5 L HA 0.387 4.727 4.340 -0.000 0.000 0.219 5 L C 1.710 178.617 176.870 0.062 0.000 1.071 5 L CA 0.648 55.542 54.840 0.089 0.000 0.850 5 L CB -0.182 41.914 42.059 0.061 0.000 1.040 5 L HN 0.365 nan 8.230 nan 0.000 0.475 6 A N 0.892 123.758 122.820 0.077 0.000 2.566 6 A HA 0.350 4.669 4.320 -0.000 0.000 0.245 6 A C 1.436 179.022 177.584 0.003 0.000 1.056 6 A CA 0.870 52.929 52.037 0.036 0.000 0.757 6 A CB -0.549 18.483 19.000 0.053 0.000 0.979 6 A HN 0.632 nan 8.150 nan 0.000 0.508 7 G N 2.367 111.160 108.800 -0.012 0.000 2.176 7 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.253 7 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.253 7 G C 0.303 175.190 174.900 -0.020 0.000 0.979 7 G CA 0.503 45.589 45.100 -0.024 0.000 0.641 7 G HN 0.959 nan 8.290 nan 0.000 0.530 8 R N -0.349 120.146 120.500 -0.008 0.000 2.598 8 R HA 0.656 4.996 4.340 -0.000 0.000 0.279 8 R C 0.208 176.508 176.300 0.000 0.000 0.984 8 R CA -0.909 55.187 56.100 -0.006 0.000 0.999 8 R CB 1.251 31.551 30.300 0.001 0.000 1.114 8 R HN 0.138 nan 8.270 nan 0.000 0.493 9 R N 1.759 122.258 120.500 -0.002 0.000 2.196 9 R HA 0.255 4.595 4.340 -0.000 0.000 0.340 9 R C -1.104 175.198 176.300 0.003 0.000 1.043 9 R CA -0.294 55.807 56.100 0.001 0.000 0.883 9 R CB 0.835 31.133 30.300 -0.003 0.000 1.078 9 R HN 0.321 nan 8.270 nan 0.000 0.462 10 V N 6.800 126.719 119.914 0.009 0.000 2.357 10 V HA 0.264 4.384 4.120 -0.000 0.000 0.284 10 V C -0.013 176.085 176.094 0.007 0.000 1.018 10 V CA -0.832 61.474 62.300 0.009 0.000 0.841 10 V CB 1.423 33.257 31.823 0.017 0.000 0.991 10 V HN 0.667 nan 8.190 nan 0.000 0.437 11 L N 5.913 127.136 121.223 -0.001 0.000 2.326 11 L HA 0.646 4.986 4.340 -0.000 0.000 0.278 11 L C -0.631 176.237 176.870 -0.004 0.000 1.092 11 L CA 0.019 54.855 54.840 -0.005 0.000 0.810 11 L CB 1.373 43.423 42.059 -0.015 0.000 1.153 11 L HN 0.467 nan 8.230 nan 0.000 0.439 12 V N 4.250 124.162 119.914 -0.004 0.000 2.409 12 V HA 0.317 4.437 4.120 -0.000 0.000 0.290 12 V C 0.226 176.315 176.094 -0.008 0.000 1.017 12 V CA -0.371 61.927 62.300 -0.003 0.000 0.841 12 V CB 1.936 33.761 31.823 0.003 0.000 1.003 12 V HN 0.931 nan 8.190 nan 0.000 0.426 13 T N 1.422 115.970 114.554 -0.010 0.000 2.874 13 T HA 0.555 4.905 4.350 -0.000 0.000 0.281 13 T C 1.095 175.790 174.700 -0.008 0.000 0.994 13 T CA 0.413 62.505 62.100 -0.013 0.000 1.015 13 T CB 1.451 70.309 68.868 -0.017 0.000 1.028 13 T HN 1.931 nan 8.240 nan 0.000 0.523 14 G N 0.393 109.188 108.800 -0.009 0.000 2.249 14 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.273 14 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.273 14 G C 0.946 175.843 174.900 -0.006 0.000 1.036 14 G CA 0.231 45.328 45.100 -0.005 0.000 0.824 14 G HN 1.502 nan 8.290 nan 0.000 0.504 15 A N -0.313 122.502 122.820 -0.009 0.000 2.067 15 A HA 0.327 4.647 4.320 -0.000 0.000 0.219 15 A C 2.769 180.345 177.584 -0.013 0.000 1.158 15 A CA 1.856 53.887 52.037 -0.010 0.000 0.661 15 A CB -0.683 18.309 19.000 -0.013 0.000 0.801 15 A HN 1.661 nan 8.150 nan 0.000 0.452 16 G N 0.244 109.036 108.800 -0.012 0.000 2.513 16 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 16 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 16 G C 0.842 175.734 174.900 -0.012 0.000 1.160 16 G CA 1.331 46.423 45.100 -0.013 0.000 0.767 16 G HN 0.722 nan 8.290 nan 0.000 0.571 17 K N -2.840 117.555 120.400 -0.009 0.000 2.373 17 K HA 0.552 4.872 4.320 -0.000 0.000 0.274 17 K C 0.746 177.343 176.600 -0.005 0.000 1.024 17 K CA -0.612 55.671 56.287 -0.008 0.000 0.867 17 K CB 0.249 32.745 32.500 -0.007 0.000 1.524 17 K HN 0.653 nan 8.250 nan 0.000 0.406 18 G N 0.930 109.728 108.800 -0.005 0.000 2.602 18 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.306 18 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.306 18 G C 0.842 175.741 174.900 -0.002 0.000 1.301 18 G CA 0.832 45.930 45.100 -0.003 0.000 0.974 18 G HN 0.589 nan 8.290 nan 0.000 0.547 19 I N 1.834 122.405 120.570 0.001 0.000 2.236 19 I HA -0.104 4.066 4.170 -0.000 0.000 0.249 19 I C 3.034 179.154 176.117 0.005 0.000 1.102 19 I CA 2.570 63.872 61.300 0.004 0.000 1.365 19 I CB -0.649 37.356 38.000 0.008 0.000 1.051 19 I HN 0.659 nan 8.210 nan 0.000 0.420 20 G N 0.488 109.289 108.800 0.003 0.000 2.402 20 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 20 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 20 G C 1.725 176.625 174.900 -0.001 0.000 1.162 20 G CA 0.961 46.062 45.100 0.002 0.000 0.777 20 G HN 0.458 nan 8.290 nan 0.000 0.539 21 R N 0.089 120.587 120.500 -0.005 0.000 2.093 21 R HA 0.214 4.554 4.340 -0.000 0.000 0.224 21 R C 2.537 178.833 176.300 -0.007 0.000 1.101 21 R CA 1.545 57.639 56.100 -0.009 0.000 0.979 21 R CB -0.932 29.360 30.300 -0.013 0.000 0.877 21 R HN 0.150 nan 8.270 nan 0.000 0.441 22 G N -0.298 108.499 108.800 -0.004 0.000 2.448 22 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 22 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 22 G C 1.139 176.042 174.900 0.006 0.000 1.127 22 G CA 1.135 46.233 45.100 -0.003 0.000 0.766 22 G HN 0.406 nan 8.290 nan 0.000 0.552 23 T N 0.464 115.023 114.554 0.009 0.000 2.896 23 T HA -0.014 4.336 4.350 -0.000 0.000 0.263 23 T C 2.546 177.260 174.700 0.023 0.000 1.050 23 T CA 0.792 62.902 62.100 0.017 0.000 1.140 23 T CB -0.082 68.796 68.868 0.016 0.000 0.877 23 T HN 0.050 nan 8.240 nan 0.000 0.457 24 V N 1.901 121.824 119.914 0.016 0.000 2.233 24 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 24 V C 2.637 178.756 176.094 0.041 0.000 1.050 24 V CA 1.855 64.167 62.300 0.021 0.000 1.010 24 V CB -0.738 31.083 31.823 -0.004 0.000 0.637 24 V HN 0.517 nan 8.190 nan 0.000 0.444 25 Q N -0.194 119.619 119.800 0.021 0.000 2.133 25 Q HA -0.263 4.077 4.340 -0.000 0.000 0.208 25 Q C 2.321 178.360 176.000 0.065 0.000 0.991 25 Q CA 2.059 57.883 55.803 0.035 0.000 0.867 25 Q CB -0.505 28.239 28.738 0.010 0.000 0.911 25 Q HN 0.699 nan 8.270 nan 0.000 0.417 26 A N 0.501 123.348 122.820 0.045 0.000 1.930 26 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 26 A C 2.035 179.652 177.584 0.055 0.000 1.175 26 A CA 0.996 53.058 52.037 0.042 0.000 0.627 26 A CB -0.476 18.541 19.000 0.029 0.000 0.815 26 A HN 0.285 nan 8.150 nan 0.000 0.443 27 L N -1.853 119.408 121.223 0.065 0.000 2.072 27 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 27 L C 2.653 179.573 176.870 0.082 0.000 1.079 27 L CA 1.353 56.231 54.840 0.064 0.000 0.752 27 L CB -0.653 41.441 42.059 0.058 0.000 0.906 27 L HN 0.587 nan 8.230 nan 0.000 0.436 28 H N 0.395 119.470 119.070 0.007 0.000 2.289 28 H HA -0.242 4.314 4.556 -0.000 0.000 0.296 28 H C 2.057 177.389 175.328 0.008 0.000 1.091 28 H CA 1.825 57.877 56.048 0.006 0.000 1.274 28 H CB 0.294 30.058 29.762 0.003 0.000 1.364 28 H HN 0.359 nan 8.280 nan 0.000 0.490 29 A N -0.596 122.273 122.820 0.080 0.000 2.131 29 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 29 A C 2.350 179.926 177.584 -0.013 0.000 1.158 29 A CA 1.914 53.964 52.037 0.022 0.000 0.665 29 A CB -0.647 18.385 19.000 0.053 0.000 0.795 29 A HN 0.490 nan 8.150 nan 0.000 0.460 30 T N -1.968 112.582 114.554 -0.006 0.000 3.069 30 T HA 0.392 4.742 4.350 -0.000 0.000 0.252 30 T C 1.118 175.811 174.700 -0.012 0.000 1.053 30 T CA 1.198 63.299 62.100 0.002 0.000 0.964 30 T CB -0.343 68.540 68.868 0.024 0.000 1.005 30 T HN 1.448 nan 8.240 nan 0.000 0.532 31 G N 0.943 109.706 108.800 -0.061 0.000 2.141 31 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.231 31 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.231 31 G C 0.172 175.041 174.900 -0.052 0.000 0.984 31 G CA -0.051 45.005 45.100 -0.074 0.000 0.660 31 G HN 0.893 nan 8.290 nan 0.000 0.525 32 A N 0.357 123.159 122.820 -0.030 0.000 2.354 32 A HA 0.745 5.065 4.320 -0.000 0.000 0.269 32 A C 0.765 178.353 177.584 0.007 0.000 1.109 32 A CA -0.289 51.748 52.037 -0.000 0.000 0.800 32 A CB 0.325 19.339 19.000 0.024 0.000 1.045 32 A HN 0.623 nan 8.150 nan 0.000 0.489 33 R N 1.756 122.264 120.500 0.014 0.000 2.202 33 R HA 0.481 4.821 4.340 -0.000 0.000 0.334 33 R C -1.163 175.162 176.300 0.042 0.000 1.036 33 R CA -0.457 55.662 56.100 0.032 0.000 0.878 33 R CB 0.520 30.828 30.300 0.015 0.000 1.067 33 R HN 0.332 nan 8.270 nan 0.000 0.457 34 V N 3.105 123.060 119.914 0.068 0.000 2.581 34 V HA 0.298 4.418 4.120 -0.000 0.000 0.303 34 V C 0.132 176.243 176.094 0.029 0.000 1.041 34 V CA -1.046 61.283 62.300 0.049 0.000 0.907 34 V CB 2.160 34.021 31.823 0.063 0.000 0.994 34 V HN 0.484 nan 8.190 nan 0.000 0.442 35 V N 3.495 123.416 119.914 0.012 0.000 2.294 35 V HA 0.600 4.720 4.120 -0.000 0.000 0.272 35 V C 0.584 176.675 176.094 -0.005 0.000 1.027 35 V CA -0.456 61.844 62.300 0.000 0.000 0.823 35 V CB 1.003 32.822 31.823 -0.007 0.000 1.030 35 V HN 0.988 nan 8.190 nan 0.000 0.457 36 A N 5.294 128.109 122.820 -0.010 0.000 2.309 36 A HA 0.703 5.023 4.320 -0.000 0.000 0.290 36 A C -0.334 177.240 177.584 -0.017 0.000 1.206 36 A CA -0.311 51.718 52.037 -0.014 0.000 0.850 36 A CB 0.671 19.659 19.000 -0.021 0.000 1.118 36 A HN 0.613 nan 8.150 nan 0.000 0.523 37 V N 2.813 122.717 119.914 -0.017 0.000 2.384 37 V HA 0.680 4.800 4.120 -0.000 0.000 0.287 37 V C 0.381 176.465 176.094 -0.017 0.000 1.020 37 V CA 0.004 62.293 62.300 -0.019 0.000 0.850 37 V CB 1.194 33.002 31.823 -0.024 0.000 0.987 37 V HN 1.009 nan 8.190 nan 0.000 0.436 38 S N 3.265 118.955 115.700 -0.016 0.000 2.776 38 S HA 0.568 5.038 4.470 -0.000 0.000 0.292 38 S C 0.520 175.113 174.600 -0.012 0.000 1.187 38 S CA -0.551 57.641 58.200 -0.013 0.000 0.834 38 S CB 2.206 65.398 63.200 -0.013 0.000 1.199 38 S HN 0.717 nan 8.310 nan 0.000 0.514 39 R N -0.189 120.306 120.500 -0.009 0.000 2.103 39 R HA 0.272 4.612 4.340 -0.000 0.000 0.212 39 R C -0.110 176.186 176.300 -0.006 0.000 1.107 39 R CA 0.642 56.739 56.100 -0.006 0.000 1.025 39 R CB -0.220 30.078 30.300 -0.003 0.000 0.929 39 R HN 0.567 nan 8.270 nan 0.000 0.456 40 T N 1.232 115.782 114.554 -0.007 0.000 2.749 40 T HA 0.031 4.381 4.350 -0.000 0.000 0.295 40 T C 0.387 175.081 174.700 -0.009 0.000 0.936 40 T CA -0.209 61.887 62.100 -0.007 0.000 1.060 40 T CB 1.684 70.548 68.868 -0.007 0.000 0.904 40 T HN 0.167 nan 8.240 nan 0.000 0.500 41 Q N 3.893 123.688 119.800 -0.008 0.000 2.014 41 Q HA -0.171 4.169 4.340 -0.000 0.000 0.207 41 Q C 2.365 178.358 176.000 -0.011 0.000 0.993 41 Q CA 2.300 58.097 55.803 -0.010 0.000 0.850 41 Q CB -0.452 28.282 28.738 -0.008 0.000 0.916 41 Q HN 0.878 nan 8.270 nan 0.000 0.417 42 A N 0.093 122.907 122.820 -0.010 0.000 2.076 42 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 42 A C 1.653 179.229 177.584 -0.013 0.000 1.160 42 A CA 1.778 53.809 52.037 -0.011 0.000 0.653 42 A CB -0.630 18.365 19.000 -0.009 0.000 0.801 42 A HN 0.452 nan 8.150 nan 0.000 0.455 43 D N -0.102 120.290 120.400 -0.013 0.000 2.117 43 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 43 D C 1.859 178.148 176.300 -0.019 0.000 0.982 43 D CA 0.956 54.947 54.000 -0.015 0.000 0.828 43 D CB -0.197 40.596 40.800 -0.013 0.000 0.967 43 D HN 0.463 nan 8.370 nan 0.000 0.464 44 L N 0.552 121.763 121.223 -0.019 0.000 2.156 44 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 44 L C 1.718 178.572 176.870 -0.027 0.000 1.095 44 L CA 0.756 55.582 54.840 -0.023 0.000 0.770 44 L CB -0.087 41.960 42.059 -0.020 0.000 0.914 44 L HN -0.095 nan 8.230 nan 0.000 0.439 45 D N -0.534 119.852 120.400 -0.023 0.000 2.183 45 D HA -0.115 4.525 4.640 -0.000 0.000 0.203 45 D C 2.355 178.638 176.300 -0.027 0.000 0.969 45 D CA 1.557 55.543 54.000 -0.023 0.000 0.842 45 D CB 0.048 40.838 40.800 -0.017 0.000 0.957 45 D HN 0.324 nan 8.370 nan 0.000 0.484 46 S N 0.288 115.972 115.700 -0.027 0.000 2.414 46 S HA -0.060 4.410 4.470 -0.000 0.000 0.227 46 S C 1.934 176.507 174.600 -0.044 0.000 1.022 46 S CA 0.069 58.251 58.200 -0.030 0.000 0.958 46 S CB -0.324 62.862 63.200 -0.024 0.000 0.797 46 S HN 0.085 nan 8.310 nan 0.000 0.493 47 L N 2.461 123.655 121.223 -0.049 0.000 2.017 47 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 47 L C 2.473 179.281 176.870 -0.103 0.000 1.073 47 L CA 1.423 56.220 54.840 -0.071 0.000 0.745 47 L CB -1.047 40.975 42.059 -0.063 0.000 0.894 47 L HN 0.211 nan 8.230 nan 0.000 0.432 48 V N -0.399 119.465 119.914 -0.082 0.000 2.380 48 V HA -0.337 3.783 4.120 -0.000 0.000 0.251 48 V C 2.789 178.832 176.094 -0.084 0.000 1.063 48 V CA 2.073 64.321 62.300 -0.086 0.000 1.055 48 V CB -0.661 31.132 31.823 -0.050 0.000 0.657 48 V HN 0.416 nan 8.190 nan 0.000 0.455 49 R N -0.300 120.164 120.500 -0.061 0.000 2.115 49 R HA -0.081 4.259 4.340 -0.000 0.000 0.226 49 R C 2.272 178.539 176.300 -0.056 0.000 1.100 49 R CA 1.247 57.320 56.100 -0.046 0.000 0.980 49 R CB -0.273 30.009 30.300 -0.030 0.000 0.875 49 R HN 0.631 nan 8.270 nan 0.000 0.445 50 E N -1.394 118.760 120.200 -0.076 0.000 2.208 50 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 50 E C -0.538 175.980 176.600 -0.136 0.000 0.988 50 E CA 0.713 57.066 56.400 -0.078 0.000 0.828 50 E CB 0.314 29.973 29.700 -0.069 0.000 0.763 50 E HN 0.237 nan 8.360 nan 0.000 0.478 51 C N 1.714 120.852 119.300 -0.270 0.000 3.418 51 C HA 0.370 4.830 4.460 -0.000 0.000 0.238 51 C C -2.625 172.032 174.990 -0.554 0.000 1.205 51 C CA -1.678 56.902 59.018 -0.729 0.000 1.376 51 C CB 0.132 27.230 27.740 -1.071 0.000 1.826 51 C HN 0.153 nan 8.230 nan 0.000 0.513 52 P HA 0.290 nan 4.420 nan 0.000 0.264 52 P C 1.082 178.486 177.300 0.173 0.000 1.193 52 P CA 1.950 65.068 63.100 0.030 0.000 0.763 52 P CB 0.419 32.164 31.700 0.076 0.000 0.810 53 G N 3.058 111.913 108.800 0.092 0.000 2.278 53 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.210 53 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.210 53 G C 0.291 175.241 174.900 0.084 0.000 1.000 53 G CA 0.012 45.182 45.100 0.116 0.000 0.635 53 G HN 0.691 nan 8.290 nan 0.000 0.495 54 I N 0.457 121.051 120.570 0.041 0.000 2.692 54 I HA 0.487 4.657 4.170 -0.000 0.000 0.284 54 I C -0.079 176.039 176.117 0.002 0.000 1.159 54 I CA -0.099 61.212 61.300 0.018 0.000 1.423 54 I CB 0.623 38.597 38.000 -0.043 0.000 1.380 54 I HN 0.254 nan 8.210 nan 0.000 0.580 55 E N 7.709 127.913 120.200 0.007 0.000 2.089 55 E HA 0.351 4.701 4.350 -0.000 0.000 0.284 55 E C -2.382 174.212 176.600 -0.011 0.000 1.023 55 E CA -1.859 54.539 56.400 -0.002 0.000 0.819 55 E CB 0.587 30.287 29.700 -0.001 0.000 1.076 55 E HN 0.521 nan 8.360 nan 0.000 0.396 56 P HA 0.126 nan 4.420 nan 0.000 0.284 56 P C -0.538 176.752 177.300 -0.017 0.000 1.253 56 P CA -0.499 62.590 63.100 -0.018 0.000 0.800 56 P CB 1.193 32.880 31.700 -0.020 0.000 0.961 57 V N 2.883 122.786 119.914 -0.018 0.000 2.501 57 V HA 0.117 4.237 4.120 -0.000 0.000 0.277 57 V C 0.177 176.259 176.094 -0.020 0.000 1.004 57 V CA -0.643 61.645 62.300 -0.020 0.000 0.862 57 V CB 1.293 33.101 31.823 -0.024 0.000 1.035 57 V HN 0.707 nan 8.190 nan 0.000 0.448 58 C N 5.441 124.731 119.300 -0.017 0.000 2.499 58 C HA 0.841 5.301 4.460 -0.000 0.000 0.386 58 C C 0.091 175.072 174.990 -0.016 0.000 1.293 58 C CA 0.298 59.307 59.018 -0.015 0.000 1.884 58 C CB 0.040 27.772 27.740 -0.012 0.000 2.509 58 C HN 0.894 nan 8.230 nan 0.000 0.566 59 V N 5.882 125.787 119.914 -0.015 0.000 3.234 59 V HA 0.352 4.472 4.120 -0.000 0.000 0.280 59 V C -1.553 174.534 176.094 -0.011 0.000 1.580 59 V CA -0.498 61.793 62.300 -0.015 0.000 1.032 59 V CB 2.103 33.911 31.823 -0.025 0.000 1.203 59 V HN 0.868 nan 8.190 nan 0.000 0.459 60 D N 3.944 124.341 120.400 -0.005 0.000 2.380 60 D HA 0.307 4.947 4.640 -0.000 0.000 0.230 60 D C 0.950 177.252 176.300 0.002 0.000 1.154 60 D CA -0.066 53.935 54.000 0.002 0.000 0.859 60 D CB 1.363 42.170 40.800 0.012 0.000 1.045 60 D HN 0.579 nan 8.370 nan 0.000 0.495 61 L N 2.778 123.999 121.223 -0.003 0.000 2.622 61 L HA 0.069 4.409 4.340 -0.000 0.000 0.233 61 L C 2.093 178.973 176.870 0.018 0.000 1.156 61 L CA 0.369 55.203 54.840 -0.011 0.000 0.866 61 L CB 0.187 42.235 42.059 -0.019 0.000 0.980 61 L HN 0.422 nan 8.230 nan 0.000 0.448 62 G N -1.454 107.366 108.800 0.034 0.000 3.181 62 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.219 62 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.219 62 G C 0.073 175.027 174.900 0.091 0.000 1.182 62 G CA -0.072 45.065 45.100 0.063 0.000 0.791 62 G HN 0.137 nan 8.290 nan 0.000 0.537 63 D N -0.287 120.161 120.400 0.081 0.000 2.446 63 D HA 0.042 4.682 4.640 -0.000 0.000 0.251 63 D C 0.809 177.187 176.300 0.131 0.000 1.137 63 D CA -0.991 53.073 54.000 0.106 0.000 0.890 63 D CB 0.219 41.057 40.800 0.065 0.000 1.071 63 D HN 0.137 nan 8.370 nan 0.000 0.528 64 W N 3.658 124.965 121.300 0.011 0.000 2.290 64 W HA -0.288 4.372 4.660 -0.000 0.000 0.318 64 W C 0.742 177.265 176.519 0.008 0.000 1.248 64 W CA 1.757 59.108 57.345 0.010 0.000 1.263 64 W CB 0.302 29.770 29.460 0.013 0.000 1.147 64 W HN 0.469 nan 8.180 nan 0.000 0.494 65 E N 0.093 120.425 120.200 0.221 0.000 2.072 65 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 65 E C 2.386 178.995 176.600 0.014 0.000 0.982 65 E CA 1.643 58.117 56.400 0.124 0.000 0.803 65 E CB -1.008 28.782 29.700 0.149 0.000 0.755 65 E HN 0.214 nan 8.360 nan 0.000 0.453 66 A N 0.529 123.358 122.820 0.016 0.000 1.845 66 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 66 A C 2.408 179.958 177.584 -0.057 0.000 1.195 66 A CA 2.191 54.221 52.037 -0.012 0.000 0.616 66 A CB -1.272 17.729 19.000 0.001 0.000 0.832 66 A HN 0.260 nan 8.150 nan 0.000 0.443 67 T N -0.493 114.009 114.554 -0.088 0.000 2.685 67 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 67 T C 1.867 176.448 174.700 -0.200 0.000 1.034 67 T CA 2.066 64.077 62.100 -0.148 0.000 1.149 67 T CB -0.284 68.464 68.868 -0.201 0.000 0.860 67 T HN 0.698 nan 8.240 nan 0.000 0.449 68 E N 0.433 120.481 120.200 -0.253 0.000 2.106 68 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 68 E C 2.280 178.802 176.600 -0.129 0.000 0.984 68 E CA 1.028 57.278 56.400 -0.250 0.000 0.806 68 E CB 0.090 29.642 29.700 -0.246 0.000 0.750 68 E HN 0.212 nan 8.360 nan 0.000 0.458 69 R N -1.113 119.337 120.500 -0.083 0.000 2.308 69 R HA 0.280 4.620 4.340 -0.000 0.000 0.202 69 R C 1.456 177.728 176.300 -0.047 0.000 0.898 69 R CA 0.651 56.721 56.100 -0.051 0.000 1.046 69 R CB 0.558 30.842 30.300 -0.026 0.000 1.026 69 R HN 0.149 nan 8.270 nan 0.000 0.512 70 A N 0.161 122.948 122.820 -0.055 0.000 2.208 70 A HA 0.036 4.356 4.320 -0.000 0.000 0.209 70 A C 1.309 178.861 177.584 -0.053 0.000 1.161 70 A CA 0.812 52.822 52.037 -0.046 0.000 0.782 70 A CB 0.242 19.217 19.000 -0.043 0.000 0.816 70 A HN 0.110 nan 8.150 nan 0.000 0.477 71 L N -3.178 118.004 121.223 -0.069 0.000 3.195 71 L HA 0.248 4.588 4.340 -0.000 0.000 0.290 71 L C 2.205 179.032 176.870 -0.072 0.000 1.092 71 L CA 1.079 55.876 54.840 -0.072 0.000 1.094 71 L CB -1.077 40.926 42.059 -0.093 0.000 1.743 71 L HN 0.277 nan 8.230 nan 0.000 0.579 72 G N 0.057 108.809 108.800 -0.080 0.000 2.475 72 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 72 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 72 G C 0.760 175.631 174.900 -0.049 0.000 1.125 72 G CA 1.216 46.273 45.100 -0.071 0.000 0.755 72 G HN 0.459 nan 8.290 nan 0.000 0.565 73 S N -0.381 115.295 115.700 -0.041 0.000 2.312 73 S HA 0.478 4.948 4.470 -0.000 0.000 0.211 73 S C 0.546 175.129 174.600 -0.028 0.000 1.315 73 S CA -0.405 57.777 58.200 -0.030 0.000 1.267 73 S CB 1.300 64.486 63.200 -0.024 0.000 1.072 73 S HN 0.040 nan 8.310 nan 0.000 0.490 74 V N 1.336 121.231 119.914 -0.032 0.000 3.307 74 V HA 0.492 4.612 4.120 -0.000 0.000 0.253 74 V C 1.115 177.195 176.094 -0.023 0.000 1.149 74 V CA 1.540 63.823 62.300 -0.028 0.000 1.112 74 V CB -0.204 31.599 31.823 -0.033 0.000 0.777 74 V HN 1.083 nan 8.190 nan 0.000 0.464 75 G N 1.102 109.888 108.800 -0.023 0.000 2.655 75 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.680 75 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.680 75 G C -2.587 172.301 174.900 -0.020 0.000 1.302 75 G CA -0.359 44.729 45.100 -0.020 0.000 0.872 75 G HN 0.238 nan 8.290 nan 0.000 0.540 76 P HA 0.334 nan 4.420 nan 0.000 0.257 76 P C 0.143 177.434 177.300 -0.016 0.000 1.269 76 P CA 0.132 63.221 63.100 -0.018 0.000 1.122 76 P CB 0.328 32.018 31.700 -0.016 0.000 1.285 77 V N 3.480 123.383 119.914 -0.017 0.000 2.567 77 V HA 0.152 4.272 4.120 -0.000 0.000 0.289 77 V C 1.224 177.310 176.094 -0.013 0.000 1.049 77 V CA 0.109 62.401 62.300 -0.014 0.000 0.969 77 V CB 1.665 33.478 31.823 -0.017 0.000 0.995 77 V HN 0.402 nan 8.190 nan 0.000 0.471 78 D N 2.214 122.608 120.400 -0.009 0.000 2.423 78 D HA 0.287 4.927 4.640 -0.000 0.000 0.212 78 D C 0.171 176.468 176.300 -0.004 0.000 1.060 78 D CA 0.581 54.577 54.000 -0.008 0.000 0.872 78 D CB 1.034 41.829 40.800 -0.007 0.000 1.012 78 D HN 0.322 nan 8.370 nan 0.000 0.503 79 L N 0.091 121.312 121.223 -0.003 0.000 2.250 79 L HA 0.618 4.958 4.340 -0.000 0.000 0.252 79 L C -1.320 175.548 176.870 -0.002 0.000 1.054 79 L CA -1.173 53.666 54.840 -0.001 0.000 0.856 79 L CB 2.400 44.461 42.059 0.004 0.000 1.443 79 L HN -0.230 nan 8.230 nan 0.000 0.427 80 L N 0.543 121.766 121.223 -0.001 0.000 2.751 80 L HA 0.473 4.813 4.340 -0.000 0.000 0.261 80 L C -1.720 175.150 176.870 0.001 0.000 0.927 80 L CA -0.104 54.735 54.840 -0.003 0.000 0.968 80 L CB 1.855 43.910 42.059 -0.007 0.000 1.432 80 L HN 0.210 nan 8.230 nan 0.000 0.439 81 V N 4.517 124.432 119.914 0.002 0.000 2.311 81 V HA 0.431 4.551 4.120 -0.000 0.000 0.275 81 V C 0.148 176.242 176.094 -0.000 0.000 1.022 81 V CA -0.418 61.885 62.300 0.005 0.000 0.830 81 V CB 1.109 32.938 31.823 0.009 0.000 1.012 81 V HN 0.813 nan 8.190 nan 0.000 0.452 82 N N 4.310 123.009 118.700 -0.001 0.000 2.415 82 N HA 0.160 4.900 4.740 -0.000 0.000 0.250 82 N C 0.962 176.470 175.510 -0.005 0.000 1.127 82 N CA -0.215 52.832 53.050 -0.006 0.000 0.945 82 N CB 0.362 38.845 38.487 -0.006 0.000 1.196 82 N HN 0.710 nan 8.380 nan 0.000 0.499 83 N N 2.163 120.860 118.700 -0.005 0.000 2.239 83 N HA 0.046 4.786 4.740 -0.000 0.000 0.208 83 N C -0.160 175.348 175.510 -0.002 0.000 1.200 83 N CA -0.164 52.885 53.050 -0.001 0.000 0.895 83 N CB 0.483 38.971 38.487 0.003 0.000 1.085 83 N HN 0.386 nan 8.380 nan 0.000 0.500 84 A N 1.183 123.999 122.820 -0.006 0.000 2.483 84 A HA 0.571 4.891 4.320 -0.000 0.000 0.238 84 A C 0.184 177.763 177.584 -0.008 0.000 1.070 84 A CA 0.489 52.523 52.037 -0.005 0.000 0.770 84 A CB 0.127 19.122 19.000 -0.008 0.000 1.008 84 A HN 0.545 nan 8.150 nan 0.000 0.497 85 A N 0.782 123.603 122.820 0.002 0.000 2.550 85 A HA 0.549 4.869 4.320 -0.000 0.000 0.295 85 A C -1.192 176.411 177.584 0.032 0.000 1.001 85 A CA 0.071 52.108 52.037 0.001 0.000 0.660 85 A CB 0.292 19.286 19.000 -0.010 0.000 1.308 85 A HN 2.069 nan 8.150 nan 0.000 0.426 86 V N 0.298 120.232 119.914 0.034 0.000 2.769 86 V HA 0.847 4.967 4.120 -0.000 0.000 0.312 86 V C 0.014 176.175 176.094 0.112 0.000 1.061 86 V CA 0.176 62.506 62.300 0.050 0.000 0.931 86 V CB 1.831 33.665 31.823 0.018 0.000 1.010 86 V HN 2.171 nan 8.190 nan 0.000 0.433 87 A N 6.977 129.840 122.820 0.073 0.000 2.431 87 A HA 0.724 5.044 4.320 -0.000 0.000 0.318 87 A C -0.947 176.597 177.584 -0.067 0.000 1.330 87 A CA -0.391 51.662 52.037 0.027 0.000 0.804 87 A CB 0.213 19.092 19.000 -0.202 0.000 1.135 87 A HN 0.767 nan 8.150 nan 0.000 0.483 88 L N 3.975 125.179 121.223 -0.032 0.000 2.287 88 L HA 0.354 4.694 4.340 -0.000 0.000 0.280 88 L C -0.636 176.180 176.870 -0.088 0.000 1.055 88 L CA -0.125 54.684 54.840 -0.051 0.000 0.863 88 L CB 0.664 42.720 42.059 -0.005 0.000 1.245 88 L HN 0.552 nan 8.230 nan 0.000 0.432 89 L N 4.161 125.286 121.223 -0.165 0.000 2.265 89 L HA 0.440 4.780 4.340 -0.000 0.000 0.288 89 L C -0.223 176.586 176.870 -0.102 0.000 1.058 89 L CA -0.225 54.486 54.840 -0.216 0.000 0.809 89 L CB 0.787 42.612 42.059 -0.390 0.000 1.179 89 L HN 0.618 nan 8.230 nan 0.000 0.429 90 Q N 4.237 124.012 119.800 -0.041 0.000 2.323 90 Q HA 0.424 4.764 4.340 -0.000 0.000 0.271 90 Q C -2.504 173.522 176.000 0.043 0.000 1.048 90 Q CA -2.005 53.797 55.803 -0.002 0.000 0.792 90 Q CB 2.835 31.578 28.738 0.008 0.000 1.280 90 Q HN 0.333 nan 8.270 nan 0.000 0.441 91 P HA -0.107 nan 4.420 nan 0.000 0.267 91 P C -0.156 177.219 177.300 0.124 0.000 1.201 91 P CA 0.127 63.283 63.100 0.093 0.000 0.775 91 P CB 0.435 32.173 31.700 0.064 0.000 0.854 92 F N 2.704 122.686 119.950 0.054 0.000 2.161 92 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 92 F C 1.497 177.324 175.800 0.045 0.000 1.089 92 F CA 1.658 59.695 58.000 0.060 0.000 1.282 92 F CB -0.373 38.664 39.000 0.061 0.000 1.010 92 F HN 0.149 nan 8.300 nan 0.000 0.485 93 L N -0.128 121.115 121.223 0.033 0.000 2.599 93 L HA 0.024 4.364 4.340 -0.000 0.000 0.230 93 L C 1.105 177.921 176.870 -0.090 0.000 1.141 93 L CA 0.562 55.362 54.840 -0.068 0.000 0.877 93 L CB -0.394 41.704 42.059 0.064 0.000 1.009 93 L HN 0.190 nan 8.230 nan 0.000 0.447 94 E N -0.807 119.351 120.200 -0.070 0.000 2.583 94 E HA 0.125 4.475 4.350 -0.000 0.000 0.213 94 E C 0.185 176.748 176.600 -0.061 0.000 0.989 94 E CA -0.219 56.150 56.400 -0.051 0.000 0.991 94 E CB 1.044 30.734 29.700 -0.016 0.000 1.040 94 E HN 0.074 nan 8.360 nan 0.000 0.481 95 V N 2.907 122.756 119.914 -0.109 0.000 2.788 95 V HA -0.034 4.086 4.120 -0.000 0.000 0.307 95 V C 0.707 176.768 176.094 -0.055 0.000 1.069 95 V CA 0.695 62.954 62.300 -0.069 0.000 1.173 95 V CB 0.801 32.558 31.823 -0.110 0.000 0.925 95 V HN 0.289 nan 8.190 nan 0.000 0.492 96 T N 2.159 116.715 114.554 0.004 0.000 2.888 96 T HA 0.354 4.704 4.350 -0.000 0.000 0.284 96 T C 0.746 175.478 174.700 0.054 0.000 1.017 96 T CA -0.847 61.259 62.100 0.010 0.000 1.022 96 T CB 1.656 70.534 68.868 0.016 0.000 1.013 96 T HN 0.665 nan 8.240 nan 0.000 0.465 97 K N 0.922 121.337 120.400 0.025 0.000 2.360 97 K HA -0.154 4.166 4.320 -0.000 0.000 0.201 97 K C 0.991 177.662 176.600 0.118 0.000 1.046 97 K CA 1.524 57.838 56.287 0.045 0.000 0.945 97 K CB -0.020 32.472 32.500 -0.013 0.000 0.750 97 K HN 0.749 nan 8.250 nan 0.000 0.464 98 E N 0.723 120.977 120.200 0.090 0.000 2.051 98 E HA -0.017 4.333 4.350 -0.000 0.000 0.189 98 E C 2.066 178.735 176.600 0.116 0.000 0.979 98 E CA 1.092 57.546 56.400 0.090 0.000 0.803 98 E CB -0.339 29.393 29.700 0.053 0.000 0.761 98 E HN 0.368 nan 8.360 nan 0.000 0.451 99 A N 0.975 123.862 122.820 0.111 0.000 1.892 99 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 99 A C 2.121 179.814 177.584 0.181 0.000 1.188 99 A CA 1.550 53.654 52.037 0.113 0.000 0.631 99 A CB -0.974 18.081 19.000 0.092 0.000 0.822 99 A HN 0.320 nan 8.150 nan 0.000 0.447 100 F N 1.072 121.085 119.950 0.105 0.000 2.069 100 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 100 F C 1.918 177.860 175.800 0.236 0.000 1.113 100 F CA 2.336 60.454 58.000 0.197 0.000 1.214 100 F CB -0.274 38.789 39.000 0.105 0.000 0.978 100 F HN 0.264 nan 8.300 nan 0.000 0.474 101 D N -0.121 120.488 120.400 0.349 0.000 2.087 101 D HA -0.212 4.428 4.640 -0.000 0.000 0.192 101 D C 2.253 178.633 176.300 0.133 0.000 0.993 101 D CA 1.643 55.781 54.000 0.230 0.000 0.828 101 D CB -0.488 40.418 40.800 0.177 0.000 0.968 101 D HN 0.090 nan 8.370 nan 0.000 0.448 102 R N 0.926 121.488 120.500 0.104 0.000 2.083 102 R HA -0.077 4.263 4.340 -0.000 0.000 0.237 102 R C 2.098 178.417 176.300 0.033 0.000 1.137 102 R CA 1.874 58.012 56.100 0.065 0.000 0.951 102 R CB -0.816 29.515 30.300 0.051 0.000 0.851 102 R HN 0.004 nan 8.270 nan 0.000 0.434 103 S N -0.389 115.316 115.700 0.008 0.000 2.370 103 S HA -0.116 4.354 4.470 -0.000 0.000 0.226 103 S C 1.634 176.111 174.600 -0.206 0.000 1.033 103 S CA 1.557 59.699 58.200 -0.095 0.000 1.011 103 S CB -0.363 62.763 63.200 -0.122 0.000 0.852 103 S HN 0.332 nan 8.310 nan 0.000 0.457 104 F N 1.838 121.657 119.950 -0.219 0.000 2.512 104 F HA 0.059 4.586 4.527 -0.000 0.000 0.296 104 F C 2.372 178.118 175.800 -0.090 0.000 1.110 104 F CA 0.488 58.356 58.000 -0.221 0.000 1.446 104 F CB -0.050 38.717 39.000 -0.389 0.000 1.092 104 F HN 0.279 nan 8.300 nan 0.000 0.554 105 E N -0.841 119.423 120.200 0.107 0.000 2.190 105 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 105 E C 2.031 178.679 176.600 0.080 0.000 0.978 105 E CA 1.020 57.489 56.400 0.115 0.000 0.839 105 E CB -0.496 29.276 29.700 0.120 0.000 0.787 105 E HN 0.259 nan 8.360 nan 0.000 0.473 106 V N 2.462 122.395 119.914 0.032 0.000 2.284 106 V HA -0.174 3.946 4.120 -0.000 0.000 0.236 106 V C 1.569 177.644 176.094 -0.032 0.000 1.044 106 V CA 1.717 64.021 62.300 0.006 0.000 1.019 106 V CB -0.738 31.085 31.823 -0.000 0.000 0.657 106 V HN 0.146 nan 8.190 nan 0.000 0.465 107 N N 0.039 118.684 118.700 -0.091 0.000 2.493 107 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 107 N C 1.051 176.476 175.510 -0.141 0.000 1.041 107 N CA 1.432 54.390 53.050 -0.153 0.000 0.904 107 N CB -0.059 38.260 38.487 -0.279 0.000 0.948 107 N HN 0.454 nan 8.380 nan 0.000 0.446 108 L N -1.636 119.543 121.223 -0.073 0.000 2.567 108 L HA 0.275 4.615 4.340 -0.000 0.000 0.228 108 L C 1.700 178.608 176.870 0.063 0.000 1.046 108 L CA 0.248 55.079 54.840 -0.015 0.000 1.013 108 L CB -0.347 41.707 42.059 -0.008 0.000 1.944 108 L HN -0.196 nan 8.230 nan 0.000 0.510 109 R N 0.405 120.972 120.500 0.111 0.000 2.081 109 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 109 R C 1.918 178.333 176.300 0.192 0.000 1.131 109 R CA 1.578 57.788 56.100 0.184 0.000 0.960 109 R CB -0.247 30.187 30.300 0.224 0.000 0.856 109 R HN 0.471 nan 8.270 nan 0.000 0.436 110 A N 0.316 123.208 122.820 0.119 0.000 2.019 110 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 110 A C 2.180 179.772 177.584 0.013 0.000 1.164 110 A CA 1.429 53.493 52.037 0.046 0.000 0.644 110 A CB -0.344 18.667 19.000 0.019 0.000 0.805 110 A HN 0.240 nan 8.150 nan 0.000 0.449 111 V N 0.041 119.973 119.914 0.029 0.000 2.427 111 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 111 V C 2.332 178.444 176.094 0.029 0.000 1.051 111 V CA 1.958 64.268 62.300 0.016 0.000 1.048 111 V CB -0.626 31.205 31.823 0.013 0.000 0.666 111 V HN 0.600 nan 8.190 nan 0.000 0.456 112 I N -0.567 120.045 120.570 0.071 0.000 2.353 112 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 112 I C 2.587 178.745 176.117 0.068 0.000 1.119 112 I CA 1.392 62.750 61.300 0.096 0.000 1.417 112 I CB -0.287 37.811 38.000 0.163 0.000 1.078 112 I HN 0.349 nan 8.210 nan 0.000 0.421 113 Q N 0.673 120.481 119.800 0.013 0.000 2.020 113 Q HA -0.146 4.193 4.340 -0.000 0.000 0.198 113 Q C 2.401 178.291 176.000 -0.183 0.000 0.974 113 Q CA 1.683 57.354 55.803 -0.221 0.000 0.829 113 Q CB 0.173 28.549 28.738 -0.604 0.000 0.894 113 Q HN 0.331 nan 8.270 nan 0.000 0.433 114 V N 0.441 120.277 119.914 -0.130 0.000 2.358 114 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 114 V C 2.207 178.265 176.094 -0.061 0.000 1.047 114 V CA 1.917 64.157 62.300 -0.099 0.000 1.035 114 V CB -0.616 31.164 31.823 -0.071 0.000 0.658 114 V HN 0.301 nan 8.190 nan 0.000 0.452 115 S N -0.611 115.068 115.700 -0.034 0.000 2.419 115 S HA -0.269 4.201 4.470 -0.000 0.000 0.235 115 S C 1.958 176.549 174.600 -0.015 0.000 1.019 115 S CA 1.447 59.638 58.200 -0.015 0.000 0.982 115 S CB -0.295 62.908 63.200 0.005 0.000 0.789 115 S HN 0.671 nan 8.310 nan 0.000 0.490 116 Q N 0.231 120.019 119.800 -0.020 0.000 2.049 116 Q HA 0.041 4.381 4.340 -0.000 0.000 0.198 116 Q C 2.112 178.091 176.000 -0.034 0.000 0.971 116 Q CA 0.977 56.772 55.803 -0.013 0.000 0.833 116 Q CB -0.263 28.481 28.738 0.008 0.000 0.896 116 Q HN 0.481 nan 8.270 nan 0.000 0.434 117 I N -0.086 120.449 120.570 -0.058 0.000 2.076 117 I HA -0.318 3.852 4.170 -0.000 0.000 0.237 117 I C 2.263 178.353 176.117 -0.046 0.000 1.059 117 I CA 1.101 62.365 61.300 -0.060 0.000 1.317 117 I CB -0.460 37.492 38.000 -0.079 0.000 1.037 117 I HN 0.011 nan 8.210 nan 0.000 0.398 118 V N 0.945 120.833 119.914 -0.042 0.000 2.214 118 V HA -0.401 3.719 4.120 -0.000 0.000 0.247 118 V C 2.686 178.760 176.094 -0.033 0.000 1.051 118 V CA 2.310 64.589 62.300 -0.034 0.000 1.003 118 V CB -1.367 30.440 31.823 -0.028 0.000 0.635 118 V HN 0.569 nan 8.190 nan 0.000 0.447 119 A N -0.324 122.478 122.820 -0.031 0.000 1.915 119 A HA -0.369 3.951 4.320 -0.000 0.000 0.220 119 A C 2.353 179.900 177.584 -0.063 0.000 1.198 119 A CA 2.736 54.751 52.037 -0.036 0.000 0.647 119 A CB -0.733 18.253 19.000 -0.024 0.000 0.825 119 A HN 0.513 nan 8.150 nan 0.000 0.456 120 R N -0.935 119.530 120.500 -0.058 0.000 2.105 120 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 120 R C 2.273 178.536 176.300 -0.062 0.000 1.135 120 R CA 1.498 57.557 56.100 -0.067 0.000 0.967 120 R CB -0.646 29.626 30.300 -0.046 0.000 0.861 120 R HN 0.531 nan 8.270 nan 0.000 0.442 121 G N 0.383 109.154 108.800 -0.048 0.000 2.414 121 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 121 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 121 G C 1.339 176.215 174.900 -0.039 0.000 1.188 121 G CA 0.698 45.775 45.100 -0.039 0.000 0.783 121 G HN 0.220 nan 8.290 nan 0.000 0.537 122 L N -0.016 121.183 121.223 -0.039 0.000 2.012 122 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 122 L C 2.810 179.653 176.870 -0.046 0.000 1.073 122 L CA 0.819 55.640 54.840 -0.032 0.000 0.748 122 L CB -0.377 41.668 42.059 -0.022 0.000 0.891 122 L HN 0.150 nan 8.230 nan 0.000 0.431 123 I N -0.352 120.162 120.570 -0.093 0.000 2.226 123 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 123 I C 2.691 178.749 176.117 -0.099 0.000 1.100 123 I CA 1.312 62.514 61.300 -0.164 0.000 1.374 123 I CB -0.317 37.468 38.000 -0.360 0.000 1.057 123 I HN 0.210 nan 8.210 nan 0.000 0.413 124 A N 0.255 123.030 122.820 -0.075 0.000 1.930 124 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 124 A C 2.300 179.869 177.584 -0.024 0.000 1.175 124 A CA 1.387 53.397 52.037 -0.044 0.000 0.627 124 A CB -0.509 18.469 19.000 -0.037 0.000 0.815 124 A HN 0.320 nan 8.150 nan 0.000 0.443 125 R N -1.043 119.442 120.500 -0.024 0.000 2.323 125 R HA 0.132 4.472 4.340 -0.000 0.000 0.198 125 R C 1.117 177.414 176.300 -0.004 0.000 0.988 125 R CA 0.466 56.558 56.100 -0.013 0.000 1.041 125 R CB -0.301 29.990 30.300 -0.015 0.000 0.926 125 R HN 0.646 nan 8.270 nan 0.000 0.476 126 G N 1.064 109.865 108.800 0.002 0.000 2.366 126 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.299 126 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.299 126 G C -0.300 174.612 174.900 0.020 0.000 1.020 126 G CA 0.280 45.394 45.100 0.023 0.000 1.026 126 G HN 0.178 nan 8.290 nan 0.000 0.512 127 V N 1.382 121.305 119.914 0.015 0.000 2.789 127 V HA 0.622 4.742 4.120 -0.000 0.000 0.311 127 V C -1.742 174.362 176.094 0.017 0.000 1.073 127 V CA -1.522 60.784 62.300 0.011 0.000 0.921 127 V CB 2.663 34.485 31.823 -0.001 0.000 1.009 127 V HN 0.236 nan 8.190 nan 0.000 0.426 128 P HA 0.410 nan 4.420 nan 0.000 0.272 128 P C -0.203 177.103 177.300 0.010 0.000 1.230 128 P CA 0.305 63.417 63.100 0.019 0.000 0.788 128 P CB 1.272 32.980 31.700 0.014 0.000 0.949 129 G N -0.908 107.899 108.800 0.012 0.000 2.706 129 G HA2 0.692 4.652 3.960 -0.000 0.000 0.307 129 G HA3 0.692 4.652 3.960 -0.000 0.000 0.307 129 G C -2.062 172.840 174.900 0.004 0.000 1.307 129 G CA -0.271 44.832 45.100 0.005 0.000 0.790 129 G HN 0.662 nan 8.290 nan 0.000 0.503 130 A N -0.892 121.928 122.820 0.000 0.000 2.594 130 A HA 0.729 5.049 4.320 -0.000 0.000 0.296 130 A C -1.634 175.949 177.584 -0.002 0.000 1.061 130 A CA -0.427 51.608 52.037 -0.004 0.000 0.689 130 A CB 1.019 20.010 19.000 -0.015 0.000 1.280 130 A HN 0.843 nan 8.150 nan 0.000 0.406 131 I N 1.450 122.020 120.570 0.001 0.000 2.533 131 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 131 I C -0.947 175.174 176.117 0.008 0.000 1.056 131 I CA -1.052 60.251 61.300 0.005 0.000 1.057 131 I CB 2.282 40.287 38.000 0.008 0.000 1.240 131 I HN 0.363 nan 8.210 nan 0.000 0.423 132 V N 5.452 125.372 119.914 0.010 0.000 2.409 132 V HA 0.346 4.466 4.120 -0.000 0.000 0.291 132 V C -0.322 175.781 176.094 0.016 0.000 1.020 132 V CA -0.680 61.630 62.300 0.017 0.000 0.848 132 V CB 1.599 33.435 31.823 0.021 0.000 0.990 132 V HN 0.699 nan 8.190 nan 0.000 0.430 133 N N 2.968 121.680 118.700 0.020 0.000 2.419 133 N HA 0.497 5.237 4.740 -0.000 0.000 0.277 133 N C -0.831 174.690 175.510 0.018 0.000 1.006 133 N CA -0.633 52.426 53.050 0.015 0.000 0.923 133 N CB 2.272 40.768 38.487 0.015 0.000 1.140 133 N HN 0.432 nan 8.380 nan 0.000 0.488 134 V N 2.003 121.922 119.914 0.008 0.000 2.304 134 V HA 0.117 4.236 4.120 -0.000 0.000 0.262 134 V C 0.617 176.709 176.094 -0.003 0.000 1.061 134 V CA -0.070 62.236 62.300 0.009 0.000 0.872 134 V CB 0.324 32.152 31.823 0.009 0.000 1.077 134 V HN 0.708 nan 8.190 nan 0.000 0.480 135 S N 3.825 119.531 115.700 0.010 0.000 2.389 135 S HA 0.674 5.144 4.470 -0.000 0.000 0.230 135 S C 0.393 175.002 174.600 0.014 0.000 1.197 135 S CA 0.401 58.600 58.200 -0.003 0.000 1.092 135 S CB 1.462 64.684 63.200 0.037 0.000 1.050 135 S HN 0.793 nan 8.310 nan 0.000 0.466 136 S N -1.499 114.237 115.700 0.060 0.000 2.611 136 S HA 0.271 4.741 4.470 -0.000 0.000 0.268 136 S C 0.249 174.947 174.600 0.165 0.000 1.156 136 S CA 0.006 58.256 58.200 0.084 0.000 0.817 136 S CB 0.836 64.125 63.200 0.149 0.000 1.122 136 S HN 0.756 nan 8.310 nan 0.000 0.466 137 Q N 0.325 120.159 119.800 0.057 0.000 2.124 137 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 137 Q C 2.003 178.263 176.000 0.433 0.000 0.977 137 Q CA 2.279 58.143 55.803 0.102 0.000 0.850 137 Q CB -0.521 28.058 28.738 -0.265 0.000 0.901 137 Q HN 0.834 nan 8.270 nan 0.000 0.429 138 c N 0.587 119.332 118.600 0.243 0.000 2.576 138 c HA 0.250 4.820 4.570 -0.000 0.000 0.267 138 c C 2.504 176.734 174.090 0.233 0.000 1.364 138 c CA 0.283 56.759 56.329 0.245 0.000 1.723 138 c CB -1.334 41.312 42.510 0.227 0.000 1.778 138 c HN 0.572 nan 8.230 nan 0.000 0.572 139 S N -0.228 115.617 115.700 0.241 0.000 2.603 139 S HA 0.014 4.484 4.470 -0.000 0.000 0.229 139 S C 1.466 176.117 174.600 0.086 0.000 0.972 139 S CA 0.944 59.231 58.200 0.144 0.000 0.935 139 S CB -0.454 62.829 63.200 0.138 0.000 0.769 139 S HN 0.885 nan 8.310 nan 0.000 0.536 140 Q N -0.447 119.406 119.800 0.088 0.000 2.081 140 Q HA 0.325 4.665 4.340 -0.000 0.000 0.220 140 Q C -0.756 175.197 176.000 -0.078 0.000 0.775 140 Q CA -0.268 55.437 55.803 -0.163 0.000 0.983 140 Q CB 1.006 29.322 28.738 -0.703 0.000 1.188 140 Q HN 0.251 nan 8.270 nan 0.000 0.458 141 R N 0.567 121.143 120.500 0.127 0.000 2.533 141 R HA 0.567 4.907 4.340 -0.000 0.000 0.288 141 R C -0.976 175.441 176.300 0.194 0.000 1.039 141 R CA -0.486 55.730 56.100 0.193 0.000 0.909 141 R CB 1.525 32.075 30.300 0.418 0.000 1.195 141 R HN 0.051 nan 8.270 nan 0.000 0.438 142 A N 2.523 125.430 122.820 0.145 0.000 2.477 142 A HA 0.455 4.775 4.320 -0.000 0.000 0.246 142 A C 0.005 177.673 177.584 0.140 0.000 1.078 142 A CA -0.122 51.996 52.037 0.135 0.000 0.770 142 A CB 0.466 19.525 19.000 0.099 0.000 1.011 142 A HN 0.378 nan 8.150 nan 0.000 0.494 143 V N 2.288 122.270 119.914 0.114 0.000 2.656 143 V HA 0.323 4.443 4.120 -0.000 0.000 0.307 143 V C 0.494 176.635 176.094 0.079 0.000 1.051 143 V CA -0.658 61.662 62.300 0.033 0.000 0.893 143 V CB 1.970 33.680 31.823 -0.188 0.000 0.999 143 V HN 0.978 nan 8.190 nan 0.000 0.426 144 T N 4.486 119.088 114.554 0.081 0.000 2.933 144 T HA 0.046 4.396 4.350 -0.000 0.000 0.306 144 T C 0.913 175.765 174.700 0.253 0.000 1.045 144 T CA 0.707 62.882 62.100 0.125 0.000 1.143 144 T CB -0.244 68.662 68.868 0.062 0.000 1.003 144 T HN 0.862 nan 8.240 nan 0.000 0.540 145 N N 0.959 119.787 118.700 0.212 0.000 2.800 145 N HA -0.167 4.573 4.740 -0.000 0.000 0.250 145 N C -0.259 175.349 175.510 0.163 0.000 1.078 145 N CA 0.928 54.078 53.050 0.167 0.000 0.804 145 N CB -1.302 37.231 38.487 0.078 0.000 1.135 145 N HN 0.736 nan 8.380 nan 0.000 0.565 146 H N -1.605 117.525 119.070 0.100 0.000 2.492 146 H HA 0.381 4.937 4.556 -0.000 0.000 0.264 146 H C 1.131 176.580 175.328 0.202 0.000 1.150 146 H CA 0.252 56.386 56.048 0.145 0.000 0.962 146 H CB 0.417 30.276 29.762 0.162 0.000 1.766 146 H HN 0.132 nan 8.280 nan 0.000 0.589 147 S N -0.662 115.209 115.700 0.286 0.000 2.383 147 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 147 S C 2.144 176.923 174.600 0.300 0.000 1.030 147 S CA 1.394 59.779 58.200 0.309 0.000 1.002 147 S CB -0.104 63.328 63.200 0.387 0.000 0.829 147 S HN 0.251 nan 8.310 nan 0.000 0.467 148 V N 0.180 120.250 119.914 0.261 0.000 2.426 148 V HA -0.028 4.092 4.120 -0.000 0.000 0.242 148 V C 1.906 178.049 176.094 0.083 0.000 1.036 148 V CA 1.126 63.563 62.300 0.228 0.000 1.044 148 V CB -0.679 31.267 31.823 0.205 0.000 0.688 148 V HN 0.470 nan 8.190 nan 0.000 0.462 149 Y N 0.895 121.187 120.300 -0.015 0.000 2.014 149 Y HA -0.393 4.157 4.550 -0.000 0.000 0.272 149 Y C 2.665 178.560 175.900 -0.008 0.000 1.164 149 Y CA 2.387 60.460 58.100 -0.046 0.000 1.114 149 Y CB -0.872 37.593 38.460 0.008 0.000 0.961 149 Y HN 0.277 nan 8.280 nan 0.000 0.489 150 c N -0.254 118.483 118.600 0.228 0.000 2.403 150 c HA -0.219 4.351 4.570 -0.000 0.000 0.277 150 c C 2.895 177.001 174.090 0.026 0.000 1.248 150 c CA 1.484 57.892 56.329 0.132 0.000 1.762 150 c CB -1.522 41.131 42.510 0.238 0.000 2.014 150 c HN 0.681 nan 8.230 nan 0.000 0.486 151 S N 1.064 116.805 115.700 0.068 0.000 2.356 151 S HA -0.199 4.271 4.470 -0.000 0.000 0.223 151 S C 2.022 176.595 174.600 -0.045 0.000 1.032 151 S CA 2.142 60.410 58.200 0.113 0.000 1.005 151 S CB -0.858 62.526 63.200 0.307 0.000 0.867 151 S HN 0.903 nan 8.310 nan 0.000 0.449 152 T N 1.246 115.549 114.554 -0.419 0.000 2.652 152 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 152 T C 1.755 176.263 174.700 -0.321 0.000 1.039 152 T CA 1.035 62.739 62.100 -0.659 0.000 1.153 152 T CB -0.380 67.975 68.868 -0.855 0.000 0.863 152 T HN 0.087 nan 8.240 nan 0.000 0.428 153 K N 1.727 121.928 120.400 -0.331 0.000 2.020 153 K HA 0.009 4.329 4.320 -0.000 0.000 0.212 153 K C 2.709 179.267 176.600 -0.071 0.000 1.050 153 K CA 1.737 57.899 56.287 -0.209 0.000 0.929 153 K CB -1.556 30.805 32.500 -0.232 0.000 0.714 153 K HN 0.567 nan 8.250 nan 0.000 0.443 154 G N 1.006 109.787 108.800 -0.031 0.000 2.469 154 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 154 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 154 G C 1.698 176.616 174.900 0.031 0.000 1.150 154 G CA 1.590 46.702 45.100 0.019 0.000 0.763 154 G HN 0.431 nan 8.290 nan 0.000 0.561 155 A N -0.024 122.821 122.820 0.041 0.000 1.968 155 A HA 0.190 4.510 4.320 -0.000 0.000 0.217 155 A C 2.304 179.909 177.584 0.036 0.000 1.169 155 A CA 1.380 53.462 52.037 0.075 0.000 0.638 155 A CB -0.337 18.762 19.000 0.166 0.000 0.812 155 A HN 0.343 nan 8.150 nan 0.000 0.446 156 L N 0.611 121.828 121.223 -0.010 0.000 1.990 156 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 156 L C 1.717 178.597 176.870 0.016 0.000 1.072 156 L CA 2.473 57.305 54.840 -0.013 0.000 0.755 156 L CB -1.183 40.844 42.059 -0.053 0.000 0.889 156 L HN 0.366 nan 8.230 nan 0.000 0.432 157 D N -1.179 119.235 120.400 0.024 0.000 2.126 157 D HA -0.244 4.396 4.640 -0.000 0.000 0.190 157 D C 2.252 178.572 176.300 0.034 0.000 1.001 157 D CA 1.365 55.388 54.000 0.039 0.000 0.841 157 D CB -0.129 40.693 40.800 0.037 0.000 0.949 157 D HN 0.207 nan 8.370 nan 0.000 0.446 158 M N -0.172 119.447 119.600 0.032 0.000 2.200 158 M HA -0.034 4.445 4.480 -0.000 0.000 0.265 158 M C 2.087 178.409 176.300 0.036 0.000 1.066 158 M CA 0.549 55.868 55.300 0.032 0.000 1.127 158 M CB -0.753 31.868 32.600 0.035 0.000 1.379 158 M HN 0.082 nan 8.290 nan 0.000 0.420 159 L N 0.293 121.540 121.223 0.040 0.000 2.079 159 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 159 L C 2.097 178.989 176.870 0.038 0.000 1.081 159 L CA 1.931 56.796 54.840 0.042 0.000 0.752 159 L CB -1.131 40.955 42.059 0.045 0.000 0.896 159 L HN 0.275 nan 8.230 nan 0.000 0.433 160 T N -0.017 114.558 114.554 0.035 0.000 2.635 160 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 160 T C 1.814 176.534 174.700 0.035 0.000 1.040 160 T CA 2.066 64.187 62.100 0.035 0.000 1.156 160 T CB -0.241 68.650 68.868 0.038 0.000 0.863 160 T HN 0.429 nan 8.240 nan 0.000 0.430 161 K N 0.734 121.155 120.400 0.034 0.000 2.057 161 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 161 K C 2.404 179.022 176.600 0.030 0.000 1.049 161 K CA 1.184 57.489 56.287 0.031 0.000 0.931 161 K CB -0.606 31.911 32.500 0.028 0.000 0.714 161 K HN 0.227 nan 8.250 nan 0.000 0.440 162 V N 1.780 121.713 119.914 0.032 0.000 2.343 162 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 162 V C 2.370 178.486 176.094 0.036 0.000 1.051 162 V CA 1.723 64.043 62.300 0.033 0.000 1.036 162 V CB -0.570 31.274 31.823 0.035 0.000 0.654 162 V HN 0.293 nan 8.190 nan 0.000 0.451 163 M N 0.216 119.839 119.600 0.038 0.000 2.080 163 M HA -0.186 4.294 4.480 -0.000 0.000 0.260 163 M C 2.477 178.801 176.300 0.040 0.000 1.068 163 M CA 2.279 57.603 55.300 0.040 0.000 1.109 163 M CB -0.699 31.923 32.600 0.037 0.000 1.342 163 M HN 0.412 nan 8.290 nan 0.000 0.405 164 A N 0.704 123.544 122.820 0.035 0.000 1.859 164 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 164 A C 2.124 179.727 177.584 0.031 0.000 1.209 164 A CA 2.175 54.230 52.037 0.031 0.000 0.639 164 A CB -1.218 17.799 19.000 0.028 0.000 0.835 164 A HN 0.495 nan 8.150 nan 0.000 0.450 165 L N -0.180 121.060 121.223 0.028 0.000 2.013 165 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 165 L C 2.203 179.090 176.870 0.028 0.000 1.073 165 L CA 2.783 57.637 54.840 0.024 0.000 0.753 165 L CB -0.658 41.414 42.059 0.022 0.000 0.890 165 L HN 0.573 nan 8.230 nan 0.000 0.432 166 E N -0.783 119.442 120.200 0.041 0.000 2.076 166 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 166 E C 2.136 178.792 176.600 0.093 0.000 0.979 166 E CA 1.309 57.744 56.400 0.058 0.000 0.807 166 E CB -0.135 29.602 29.700 0.062 0.000 0.761 166 E HN 0.538 nan 8.360 nan 0.000 0.454 167 L N 0.083 121.362 121.223 0.092 0.000 2.509 167 L HA 0.121 4.461 4.340 -0.000 0.000 0.222 167 L C 2.310 179.240 176.870 0.100 0.000 1.123 167 L CA 0.152 55.074 54.840 0.136 0.000 0.856 167 L CB -0.301 41.812 42.059 0.090 0.000 0.985 167 L HN 0.167 nan 8.230 nan 0.000 0.456 168 G N 2.300 111.127 108.800 0.044 0.000 2.631 168 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 168 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 168 G C -0.537 174.352 174.900 -0.018 0.000 1.214 168 G CA 0.933 46.041 45.100 0.013 0.000 0.785 168 G HN 0.317 nan 8.290 nan 0.000 0.596 169 P HA -0.009 nan 4.420 nan 0.000 0.239 169 P C 0.303 177.445 177.300 -0.263 0.000 1.184 169 P CA 0.835 63.836 63.100 -0.165 0.000 0.760 169 P CB -0.018 31.550 31.700 -0.221 0.000 0.884 170 H N -0.066 119.006 119.070 0.004 0.000 2.487 170 H HA 0.232 4.788 4.556 -0.000 0.000 0.290 170 H C 0.331 175.659 175.328 0.000 0.000 1.081 170 H CA -0.326 55.723 56.048 0.002 0.000 1.116 170 H CB 0.275 30.039 29.762 0.003 0.000 1.560 170 H HN -0.057 nan 8.280 nan 0.000 0.548 171 K N 0.446 120.885 120.400 0.066 0.000 3.077 171 K HA -0.171 4.149 4.320 -0.000 0.000 0.264 171 K C -0.784 175.844 176.600 0.046 0.000 1.008 171 K CA 0.369 56.681 56.287 0.042 0.000 0.740 171 K CB -1.917 30.604 32.500 0.034 0.000 1.273 171 K HN 0.382 nan 8.250 nan 0.000 0.477 172 I N 0.370 120.973 120.570 0.056 0.000 2.466 172 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 172 I C 0.373 176.508 176.117 0.029 0.000 1.026 172 I CA -0.850 60.474 61.300 0.040 0.000 1.078 172 I CB 1.895 39.924 38.000 0.048 0.000 1.249 172 I HN 0.035 nan 8.210 nan 0.000 0.429 173 R N 4.470 124.978 120.500 0.014 0.000 2.643 173 R HA 0.857 5.197 4.340 -0.000 0.000 0.272 173 R C -1.252 175.055 176.300 0.011 0.000 0.995 173 R CA -0.973 55.132 56.100 0.008 0.000 1.032 173 R CB 2.099 32.394 30.300 -0.008 0.000 1.126 173 R HN 0.356 nan 8.270 nan 0.000 0.505 174 V N 1.538 121.462 119.914 0.015 0.000 2.567 174 V HA 0.415 4.535 4.120 -0.000 0.000 0.298 174 V C -0.735 175.375 176.094 0.026 0.000 1.047 174 V CA -1.010 61.302 62.300 0.020 0.000 0.880 174 V CB 1.613 33.452 31.823 0.026 0.000 1.009 174 V HN 0.795 nan 8.190 nan 0.000 0.429 175 N N 1.822 120.539 118.700 0.028 0.000 2.525 175 N HA 0.864 5.603 4.740 -0.000 0.000 0.270 175 N C -0.795 174.743 175.510 0.048 0.000 1.321 175 N CA -0.438 52.637 53.050 0.042 0.000 0.797 175 N CB 3.008 41.522 38.487 0.045 0.000 1.529 175 N HN 0.845 nan 8.380 nan 0.000 0.491 176 A N 0.417 123.276 122.820 0.065 0.000 2.384 176 A HA 0.760 5.080 4.320 -0.000 0.000 0.312 176 A C -0.628 177.003 177.584 0.077 0.000 1.113 176 A CA -0.548 51.529 52.037 0.066 0.000 0.779 176 A CB 1.067 20.110 19.000 0.073 0.000 1.307 176 A HN 0.302 nan 8.150 nan 0.000 0.436 177 V N 0.472 120.420 119.914 0.058 0.000 2.581 177 V HA 0.517 4.637 4.120 -0.000 0.000 0.303 177 V C -0.527 175.578 176.094 0.019 0.000 1.041 177 V CA -0.774 61.547 62.300 0.036 0.000 0.907 177 V CB 1.566 33.403 31.823 0.024 0.000 0.994 177 V HN 0.842 nan 8.190 nan 0.000 0.442 178 N N 2.819 121.490 118.700 -0.050 0.000 2.723 178 N HA 0.305 5.045 4.740 -0.000 0.000 0.290 178 N C -2.898 172.464 175.510 -0.247 0.000 1.882 178 N CA -0.936 52.056 53.050 -0.097 0.000 0.851 178 N CB 1.273 39.726 38.487 -0.056 0.000 1.234 178 N HN 0.506 nan 8.380 nan 0.000 0.491 179 P HA 0.005 nan 4.420 nan 0.000 0.269 179 P C 0.571 177.740 177.300 -0.219 0.000 1.215 179 P CA 0.016 63.007 63.100 -0.181 0.000 0.780 179 P CB 1.040 32.682 31.700 -0.097 0.000 0.898 180 T N 0.559 114.961 114.554 -0.254 0.000 2.885 180 T HA 0.134 4.484 4.350 -0.000 0.000 0.356 180 T C 0.260 174.780 174.700 -0.300 0.000 1.137 180 T CA -0.527 61.389 62.100 -0.306 0.000 1.014 180 T CB 0.032 68.745 68.868 -0.259 0.000 1.410 180 T HN 0.124 nan 8.240 nan 0.000 0.532 181 V N 1.499 121.132 119.914 -0.469 0.000 2.901 181 V HA 0.217 4.337 4.120 -0.000 0.000 0.307 181 V C -0.045 175.838 176.094 -0.352 0.000 1.084 181 V CA 0.008 61.925 62.300 -0.638 0.000 1.184 181 V CB 0.690 31.628 31.823 -1.475 0.000 0.941 181 V HN 0.579 nan 8.190 nan 0.000 0.493 182 V N 5.500 125.256 119.914 -0.265 0.000 2.482 182 V HA 0.296 4.415 4.120 -0.000 0.000 0.295 182 V C 0.176 176.203 176.094 -0.112 0.000 1.026 182 V CA -0.682 61.546 62.300 -0.120 0.000 0.856 182 V CB 1.739 33.528 31.823 -0.057 0.000 1.001 182 V HN 0.761 nan 8.190 nan 0.000 0.424 183 M N 4.570 124.131 119.600 -0.066 0.000 3.763 183 M HA 0.121 4.601 4.480 -0.000 0.000 0.183 183 M C 0.961 177.254 176.300 -0.013 0.000 1.544 183 M CA 0.378 55.655 55.300 -0.037 0.000 1.722 183 M CB -1.011 31.604 32.600 0.025 0.000 1.155 183 M HN 0.986 nan 8.290 nan 0.000 0.528 184 T N -3.597 110.943 114.554 -0.024 0.000 2.946 184 T HA 0.292 4.642 4.350 -0.000 0.000 0.295 184 T C 1.444 176.139 174.700 -0.008 0.000 1.143 184 T CA -0.136 61.957 62.100 -0.012 0.000 0.944 184 T CB 0.770 69.631 68.868 -0.013 0.000 1.800 184 T HN 0.223 nan 8.240 nan 0.000 0.590 185 S N -0.631 115.065 115.700 -0.006 0.000 2.353 185 S HA -0.125 4.345 4.470 -0.000 0.000 0.222 185 S C 2.109 176.704 174.600 -0.008 0.000 1.035 185 S CA 1.879 60.076 58.200 -0.005 0.000 1.025 185 S CB -0.776 62.421 63.200 -0.005 0.000 0.902 185 S HN 0.612 nan 8.310 nan 0.000 0.440 186 M N 0.354 119.948 119.600 -0.010 0.000 2.086 186 M HA -0.045 4.435 4.480 -0.000 0.000 0.261 186 M C 2.075 178.370 176.300 -0.008 0.000 1.067 186 M CA 1.809 57.100 55.300 -0.015 0.000 1.116 186 M CB -0.699 31.895 32.600 -0.010 0.000 1.348 186 M HN 0.463 nan 8.290 nan 0.000 0.407 187 G N -0.895 107.895 108.800 -0.018 0.000 2.414 187 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.215 187 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.215 187 G C 1.058 175.975 174.900 0.029 0.000 1.188 187 G CA 0.385 45.468 45.100 -0.029 0.000 0.783 187 G HN 0.509 nan 8.290 nan 0.000 0.537 188 Q N 0.769 120.576 119.800 0.013 0.000 2.380 188 Q HA 0.535 4.875 4.340 -0.000 0.000 0.254 188 Q C 1.210 177.226 176.000 0.026 0.000 0.927 188 Q CA 0.495 56.317 55.803 0.032 0.000 0.950 188 Q CB -0.095 28.657 28.738 0.023 0.000 1.206 188 Q HN 0.391 nan 8.270 nan 0.000 0.414 189 A N -1.335 121.501 122.820 0.027 0.000 2.068 189 A HA 0.087 4.407 4.320 -0.000 0.000 0.206 189 A C 1.738 179.297 177.584 -0.043 0.000 1.822 189 A CA 0.661 52.692 52.037 -0.010 0.000 0.899 189 A CB -0.037 18.947 19.000 -0.028 0.000 1.251 189 A HN 0.448 nan 8.150 nan 0.000 0.599 190 T N -1.796 112.709 114.554 -0.082 0.000 3.035 190 T HA -0.043 4.307 4.350 -0.000 0.000 0.259 190 T C 0.808 175.291 174.700 -0.362 0.000 1.078 190 T CA 0.754 62.696 62.100 -0.265 0.000 1.132 190 T CB -0.279 68.341 68.868 -0.413 0.000 0.900 190 T HN 0.574 nan 8.240 nan 0.000 0.480 191 W N 2.465 123.714 121.300 -0.085 0.000 3.194 191 W HA 0.357 5.017 4.660 -0.000 0.000 0.408 191 W C 1.856 178.360 176.519 -0.026 0.000 1.072 191 W CA -0.512 56.786 57.345 -0.079 0.000 1.953 191 W CB -0.336 29.001 29.460 -0.206 0.000 1.091 191 W HN 0.227 nan 8.180 nan 0.000 0.699 192 S N -1.248 114.521 115.700 0.115 0.000 2.453 192 S HA -0.149 4.321 4.470 -0.000 0.000 0.231 192 S C 0.724 175.384 174.600 0.100 0.000 1.005 192 S CA 0.580 58.840 58.200 0.100 0.000 0.949 192 S CB -0.293 62.939 63.200 0.052 0.000 0.774 192 S HN 0.250 nan 8.310 nan 0.000 0.510 193 D N 3.643 124.087 120.400 0.074 0.000 2.346 193 D HA 0.200 4.840 4.640 -0.000 0.000 0.267 193 D C -1.670 174.710 176.300 0.134 0.000 1.320 193 D CA -2.126 51.918 54.000 0.073 0.000 0.951 193 D CB 0.811 41.621 40.800 0.017 0.000 1.079 193 D HN 0.005 nan 8.370 nan 0.000 0.509 194 P HA -0.218 nan 4.420 nan 0.000 0.218 194 P C 0.766 178.195 177.300 0.215 0.000 1.150 194 P CA 1.218 64.417 63.100 0.164 0.000 0.841 194 P CB 0.035 31.808 31.700 0.122 0.000 0.784 195 H N -0.406 118.719 119.070 0.091 0.000 2.512 195 H HA 0.048 4.603 4.556 -0.000 0.000 0.279 195 H C 1.854 177.257 175.328 0.127 0.000 0.999 195 H CA 1.295 57.397 56.048 0.090 0.000 1.283 195 H CB -0.197 29.599 29.762 0.057 0.000 1.421 195 H HN -0.035 nan 8.280 nan 0.000 0.554 196 K N -0.284 120.110 120.400 -0.010 0.000 2.228 196 K HA 0.073 4.393 4.320 -0.000 0.000 0.202 196 K C 2.043 178.861 176.600 0.364 0.000 1.051 196 K CA 0.859 57.125 56.287 -0.035 0.000 0.960 196 K CB -0.044 32.372 32.500 -0.141 0.000 0.743 196 K HN 0.259 nan 8.250 nan 0.000 0.458 197 A N 1.702 124.770 122.820 0.413 0.000 1.843 197 A HA -0.120 4.200 4.320 -0.000 0.000 0.213 197 A C 2.010 179.810 177.584 0.359 0.000 1.202 197 A CA 1.472 53.857 52.037 0.581 0.000 0.607 197 A CB -0.658 18.647 19.000 0.509 0.000 0.847 197 A HN 0.368 nan 8.150 nan 0.000 0.445 198 K N 0.124 120.655 120.400 0.219 0.000 2.077 198 K HA -0.259 4.061 4.320 -0.000 0.000 0.213 198 K C 1.982 178.670 176.600 0.146 0.000 1.051 198 K CA 2.633 59.004 56.287 0.140 0.000 0.929 198 K CB -0.770 31.840 32.500 0.184 0.000 0.715 198 K HN 0.578 nan 8.250 nan 0.000 0.451 199 T N -0.367 114.285 114.554 0.163 0.000 2.721 199 T HA -0.245 4.104 4.350 -0.000 0.000 0.268 199 T C 1.844 176.669 174.700 0.208 0.000 1.038 199 T CA 1.832 64.022 62.100 0.149 0.000 1.145 199 T CB -0.246 68.653 68.868 0.052 0.000 0.858 199 T HN 0.395 nan 8.240 nan 0.000 0.459 200 M N 0.167 119.925 119.600 0.262 0.000 2.447 200 M HA 0.400 4.880 4.480 -0.000 0.000 0.266 200 M C 1.936 178.310 176.300 0.124 0.000 1.120 200 M CA 0.902 56.330 55.300 0.212 0.000 1.166 200 M CB -0.190 32.429 32.600 0.031 0.000 1.349 200 M HN 0.139 nan 8.290 nan 0.000 0.463 201 L N 0.394 121.610 121.223 -0.012 0.000 2.131 201 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 201 L C 1.587 178.414 176.870 -0.072 0.000 1.092 201 L CA 1.410 56.117 54.840 -0.222 0.000 0.759 201 L CB -0.798 41.033 42.059 -0.379 0.000 0.903 201 L HN 0.439 nan 8.230 nan 0.000 0.435 202 N N -0.406 118.300 118.700 0.010 0.000 2.244 202 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 202 N C 1.363 176.896 175.510 0.039 0.000 1.016 202 N CA 0.630 53.696 53.050 0.025 0.000 0.866 202 N CB 0.034 38.552 38.487 0.053 0.000 0.980 202 N HN 0.202 nan 8.380 nan 0.000 0.430 203 R N 0.352 120.911 120.500 0.098 0.000 2.319 203 R HA 0.157 4.497 4.340 -0.000 0.000 0.204 203 R C -0.278 176.083 176.300 0.102 0.000 0.954 203 R CA 0.280 56.429 56.100 0.081 0.000 1.066 203 R CB -0.050 30.333 30.300 0.139 0.000 0.991 203 R HN 0.254 nan 8.270 nan 0.000 0.486 204 I N 1.812 122.435 120.570 0.088 0.000 2.328 204 I HA 0.180 4.350 4.170 -0.000 0.000 0.287 204 I C -1.600 174.512 176.117 -0.009 0.000 1.012 204 I CA -2.410 58.927 61.300 0.063 0.000 1.195 204 I CB 2.177 40.188 38.000 0.019 0.000 1.350 204 I HN -0.239 nan 8.210 nan 0.000 0.464 205 P HA -0.144 nan 4.420 nan 0.000 0.218 205 P C 1.328 178.604 177.300 -0.041 0.000 1.146 205 P CA 1.352 64.435 63.100 -0.028 0.000 0.813 205 P CB 0.187 31.872 31.700 -0.025 0.000 0.778 206 L N -2.732 118.459 121.223 -0.054 0.000 2.592 206 L HA 0.238 4.578 4.340 -0.000 0.000 0.227 206 L C 1.297 178.116 176.870 -0.086 0.000 1.127 206 L CA 0.409 55.207 54.840 -0.070 0.000 0.884 206 L CB -0.938 41.068 42.059 -0.089 0.000 1.065 206 L HN 0.083 nan 8.230 nan 0.000 0.457 207 G N 2.038 110.781 108.800 -0.095 0.000 2.321 207 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.287 207 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.287 207 G C 0.116 174.902 174.900 -0.190 0.000 1.018 207 G CA 1.040 46.062 45.100 -0.129 0.000 0.855 207 G HN 0.574 nan 8.290 nan 0.000 0.507 208 K N -1.805 118.463 120.400 -0.220 0.000 2.551 208 K HA 0.734 5.054 4.320 -0.000 0.000 0.269 208 K C -0.771 175.683 176.600 -0.243 0.000 0.949 208 K CA -1.439 54.697 56.287 -0.253 0.000 0.849 208 K CB 1.203 33.632 32.500 -0.119 0.000 1.411 208 K HN -0.095 nan 8.250 nan 0.000 0.432 209 F N 1.286 121.181 119.950 -0.092 0.000 2.375 209 F HA 0.487 5.014 4.527 -0.000 0.000 0.313 209 F C 1.206 176.946 175.800 -0.099 0.000 1.176 209 F CA -0.295 57.624 58.000 -0.133 0.000 1.142 209 F CB 0.852 39.767 39.000 -0.141 0.000 1.275 209 F HN 0.836 nan 8.300 nan 0.000 0.544 210 A N 0.533 123.420 122.820 0.111 0.000 2.292 210 A HA 0.528 4.847 4.320 -0.000 0.000 0.265 210 A C -0.251 177.447 177.584 0.190 0.000 1.133 210 A CA -0.264 51.817 52.037 0.074 0.000 0.807 210 A CB 0.275 19.268 19.000 -0.011 0.000 1.102 210 A HN 0.624 nan 8.150 nan 0.000 0.502 211 E N -1.283 119.125 120.200 0.347 0.000 2.367 211 E HA 0.331 4.681 4.350 -0.000 0.000 0.273 211 E C 0.947 177.583 176.600 0.059 0.000 0.903 211 E CA -0.710 55.779 56.400 0.148 0.000 0.764 211 E CB 1.686 31.406 29.700 0.033 0.000 1.252 211 E HN 0.192 nan 8.360 nan 0.000 0.446 212 V N 1.546 121.460 119.914 0.001 0.000 2.380 212 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 212 V C 2.300 178.379 176.094 -0.025 0.000 1.063 212 V CA 2.672 64.968 62.300 -0.006 0.000 1.055 212 V CB -0.539 31.276 31.823 -0.013 0.000 0.657 212 V HN 0.756 nan 8.190 nan 0.000 0.455 213 E N -0.530 119.614 120.200 -0.094 0.000 2.077 213 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 213 E C 2.131 178.679 176.600 -0.086 0.000 0.989 213 E CA 1.793 58.120 56.400 -0.121 0.000 0.800 213 E CB -0.408 29.171 29.700 -0.202 0.000 0.746 213 E HN 0.692 nan 8.360 nan 0.000 0.452 214 H N 0.248 119.307 119.070 -0.018 0.000 2.319 214 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 214 H C 2.452 177.764 175.328 -0.026 0.000 1.092 214 H CA 1.941 57.972 56.048 -0.028 0.000 1.302 214 H CB -0.369 29.370 29.762 -0.037 0.000 1.373 214 H HN 0.346 nan 8.280 nan 0.000 0.497 215 V N -0.045 119.930 119.914 0.102 0.000 2.951 215 V HA -0.033 4.087 4.120 -0.000 0.000 0.255 215 V C 2.249 178.370 176.094 0.045 0.000 1.088 215 V CA 0.697 63.029 62.300 0.053 0.000 1.109 215 V CB -0.557 31.283 31.823 0.028 0.000 0.724 215 V HN 0.117 nan 8.190 nan 0.000 0.471 216 V N 1.775 121.710 119.914 0.035 0.000 2.358 216 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 216 V C 2.413 178.535 176.094 0.046 0.000 1.047 216 V CA 2.662 64.981 62.300 0.031 0.000 1.035 216 V CB -1.173 30.659 31.823 0.015 0.000 0.658 216 V HN 0.665 nan 8.190 nan 0.000 0.452 217 N N 0.484 119.209 118.700 0.042 0.000 2.036 217 N HA -0.227 4.513 4.740 -0.000 0.000 0.195 217 N C 1.946 177.514 175.510 0.096 0.000 1.037 217 N CA 1.422 54.504 53.050 0.054 0.000 0.855 217 N CB -0.319 38.188 38.487 0.034 0.000 1.033 217 N HN 0.486 nan 8.380 nan 0.000 0.423 218 A N 0.925 123.796 122.820 0.085 0.000 1.933 218 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 218 A C 2.118 179.796 177.584 0.157 0.000 1.175 218 A CA 1.080 53.189 52.037 0.120 0.000 0.628 218 A CB -0.560 18.480 19.000 0.066 0.000 0.814 218 A HN 0.213 nan 8.150 nan 0.000 0.444 219 I N -0.336 120.295 120.570 0.101 0.000 2.133 219 I HA -0.216 3.954 4.170 -0.000 0.000 0.238 219 I C 2.373 178.540 176.117 0.083 0.000 1.074 219 I CA 0.922 62.269 61.300 0.079 0.000 1.342 219 I CB -0.292 37.738 38.000 0.051 0.000 1.053 219 I HN 0.262 nan 8.210 nan 0.000 0.404 220 L N -0.053 121.223 121.223 0.088 0.000 2.043 220 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 220 L C 2.671 179.602 176.870 0.101 0.000 1.075 220 L CA 1.960 56.847 54.840 0.079 0.000 0.752 220 L CB -0.940 41.164 42.059 0.076 0.000 0.891 220 L HN 0.295 nan 8.230 nan 0.000 0.432 221 F N 0.817 120.772 119.950 0.008 0.000 2.091 221 F HA -0.286 4.241 4.527 -0.000 0.000 0.299 221 F C 2.346 178.153 175.800 0.012 0.000 1.103 221 F CA 1.627 59.631 58.000 0.006 0.000 1.228 221 F CB -0.067 38.936 39.000 0.005 0.000 0.984 221 F HN -0.091 nan 8.300 nan 0.000 0.477 222 L N -0.184 120.986 121.223 -0.088 0.000 2.109 222 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 222 L C 2.336 179.126 176.870 -0.134 0.000 1.086 222 L CA 0.730 55.463 54.840 -0.178 0.000 0.760 222 L CB -0.519 41.544 42.059 0.007 0.000 0.910 222 L HN 0.225 nan 8.230 nan 0.000 0.437 223 L N -0.898 120.290 121.223 -0.058 0.000 2.191 223 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 223 L C 1.606 178.442 176.870 -0.057 0.000 1.103 223 L CA 0.231 55.048 54.840 -0.037 0.000 0.769 223 L CB -0.234 41.824 42.059 -0.002 0.000 0.908 223 L HN 0.184 nan 8.230 nan 0.000 0.438 224 S N -0.523 115.119 115.700 -0.097 0.000 2.601 224 S HA 0.016 4.486 4.470 -0.000 0.000 0.271 224 S C 0.535 175.056 174.600 -0.131 0.000 1.305 224 S CA -0.666 57.483 58.200 -0.086 0.000 1.022 224 S CB 0.962 64.114 63.200 -0.079 0.000 0.940 224 S HN 0.176 nan 8.310 nan 0.000 0.525 225 D N 2.069 122.437 120.400 -0.053 0.000 2.352 225 D HA 0.108 4.747 4.640 -0.000 0.000 0.232 225 D C 1.494 177.746 176.300 -0.079 0.000 1.055 225 D CA 0.074 54.046 54.000 -0.047 0.000 0.891 225 D CB 0.046 40.864 40.800 0.030 0.000 0.897 225 D HN 0.284 nan 8.370 nan 0.000 0.529 226 R N 0.504 120.925 120.500 -0.132 0.000 2.120 226 R HA -0.029 4.311 4.340 -0.000 0.000 0.234 226 R C 1.469 177.664 176.300 -0.176 0.000 1.123 226 R CA 0.778 56.810 56.100 -0.113 0.000 0.975 226 R CB -1.086 29.186 30.300 -0.048 0.000 0.866 226 R HN 0.259 nan 8.270 nan 0.000 0.446 227 S N -0.616 114.852 115.700 -0.387 0.000 2.519 227 S HA 0.220 4.690 4.470 -0.000 0.000 0.245 227 S C 1.188 175.674 174.600 -0.189 0.000 1.152 227 S CA -0.157 57.805 58.200 -0.396 0.000 1.175 227 S CB 0.430 63.143 63.200 -0.812 0.000 0.829 227 S HN 0.270 nan 8.310 nan 0.000 0.472 228 G N 0.801 109.537 108.800 -0.106 0.000 2.776 228 G HA2 0.088 4.048 3.960 -0.000 0.000 0.209 228 G HA3 0.088 4.048 3.960 -0.000 0.000 0.209 228 G C 0.709 175.590 174.900 -0.032 0.000 1.145 228 G CA 0.292 45.358 45.100 -0.056 0.000 0.791 228 G HN 0.601 nan 8.290 nan 0.000 0.530 229 M N -0.006 119.577 119.600 -0.029 0.000 2.340 229 M HA 0.317 4.797 4.480 -0.000 0.000 0.345 229 M C 0.172 176.474 176.300 0.005 0.000 1.008 229 M CA 0.010 55.308 55.300 -0.005 0.000 0.987 229 M CB 0.779 33.384 32.600 0.008 0.000 1.598 229 M HN -0.157 nan 8.290 nan 0.000 0.569 230 T N 0.576 115.125 114.554 -0.008 0.000 2.910 230 T HA 0.457 4.807 4.350 -0.000 0.000 0.323 230 T C -0.476 174.227 174.700 0.006 0.000 1.091 230 T CA 0.001 62.109 62.100 0.012 0.000 0.960 230 T CB 0.281 69.161 68.868 0.020 0.000 1.024 230 T HN 0.193 nan 8.240 nan 0.000 0.509 231 T N 1.395 115.959 114.554 0.018 0.000 2.916 231 T HA 0.568 4.918 4.350 -0.000 0.000 0.298 231 T C 0.943 175.660 174.700 0.029 0.000 1.031 231 T CA 0.628 62.739 62.100 0.019 0.000 0.993 231 T CB 0.947 69.822 68.868 0.013 0.000 1.045 231 T HN 0.740 nan 8.240 nan 0.000 0.454 232 G N 2.641 111.462 108.800 0.034 0.000 2.175 232 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 232 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 232 G C 0.408 175.339 174.900 0.051 0.000 0.982 232 G CA 0.563 45.686 45.100 0.039 0.000 0.641 232 G HN 1.531 nan 8.290 nan 0.000 0.527 233 S N -0.056 115.681 115.700 0.061 0.000 2.608 233 S HA 0.635 5.104 4.470 -0.000 0.000 0.261 233 S C 0.317 174.979 174.600 0.104 0.000 1.314 233 S CA 0.980 59.231 58.200 0.085 0.000 0.992 233 S CB 1.555 64.813 63.200 0.096 0.000 0.935 233 S HN 1.716 nan 8.310 nan 0.000 0.564 234 T N 0.118 114.759 114.554 0.146 0.000 3.009 234 T HA 0.445 4.795 4.350 -0.000 0.000 0.346 234 T C -0.630 174.215 174.700 0.241 0.000 1.092 234 T CA -0.601 61.623 62.100 0.207 0.000 1.080 234 T CB 0.076 69.107 68.868 0.272 0.000 1.037 234 T HN 0.632 nan 8.240 nan 0.000 0.487 235 L N 5.478 126.789 121.223 0.146 0.000 2.283 235 L HA 0.417 4.757 4.340 -0.000 0.000 0.287 235 L C -2.166 174.681 176.870 -0.038 0.000 1.073 235 L CA -2.293 52.600 54.840 0.087 0.000 0.822 235 L CB 1.061 43.170 42.059 0.083 0.000 1.186 235 L HN 0.401 nan 8.230 nan 0.000 0.436 236 P HA 0.040 nan 4.420 nan 0.000 0.271 236 P C -0.571 176.554 177.300 -0.292 0.000 1.216 236 P CA -0.018 62.803 63.100 -0.465 0.000 0.771 236 P CB 1.180 32.593 31.700 -0.478 0.000 0.864 237 V N 2.388 122.101 119.914 -0.335 0.000 2.793 237 V HA 0.097 4.217 4.120 -0.000 0.000 0.361 237 V C 0.362 176.300 176.094 -0.261 0.000 1.298 237 V CA -0.200 61.961 62.300 -0.233 0.000 1.343 237 V CB 0.005 31.742 31.823 -0.143 0.000 1.410 237 V HN 0.527 nan 8.190 nan 0.000 0.656 238 E N -0.096 119.916 120.200 -0.313 0.000 2.693 238 E HA 0.398 4.748 4.350 -0.000 0.000 0.214 238 E C 1.325 177.835 176.600 -0.150 0.000 0.990 238 E CA 0.135 56.370 56.400 -0.274 0.000 1.047 238 E CB 0.526 29.980 29.700 -0.408 0.000 1.039 238 E HN 0.433 nan 8.360 nan 0.000 0.475 239 G N 0.750 109.452 108.800 -0.163 0.000 2.390 239 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.299 239 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.299 239 G C 1.054 175.920 174.900 -0.058 0.000 1.002 239 G CA 0.624 45.651 45.100 -0.122 0.000 0.979 239 G HN 1.329 nan 8.290 nan 0.000 0.513 240 G N -1.866 106.911 108.800 -0.038 0.000 2.176 240 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.232 240 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.232 240 G C 1.030 175.969 174.900 0.065 0.000 0.986 240 G CA 0.796 45.901 45.100 0.008 0.000 0.643 240 G HN 1.340 nan 8.290 nan 0.000 0.522 241 F N 0.742 120.654 119.950 -0.064 0.000 2.063 241 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 241 F C 2.339 178.234 175.800 0.159 0.000 1.109 241 F CA 2.794 60.797 58.000 0.005 0.000 1.212 241 F CB -0.107 38.859 39.000 -0.056 0.000 0.973 241 F HN 0.258 nan 8.300 nan 0.000 0.480 242 W N 0.386 121.773 121.300 0.145 0.000 2.421 242 W HA -0.043 4.617 4.660 0.000 0.000 0.270 242 W C 2.467 178.953 176.519 -0.057 0.000 1.233 242 W CA 1.065 58.437 57.345 0.045 0.000 1.226 242 W CB -1.677 27.842 29.460 0.097 0.000 1.121 242 W HN 0.163 nan 8.180 nan 0.000 0.579 243 A N -0.708 122.205 122.820 0.155 0.000 2.066 243 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 243 A C 1.074 178.654 177.584 -0.007 0.000 1.157 243 A CA 1.372 53.449 52.037 0.067 0.000 0.670 243 A CB -0.723 18.306 19.000 0.048 0.000 0.804 243 A HN 0.165 nan 8.150 nan 0.000 0.453 244 C N 0.000 119.257 119.300 -0.072 0.000 2.653 244 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 244 C CA 0.000 58.960 59.018 -0.097 0.000 1.963 244 C CB 0.000 27.688 27.740 -0.087 0.000 2.134 244 C HN 0.000 nan 8.230 nan 0.000 0.568