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 2jea_1_B DATA FIRST_RESID 8 DATA SEQUENCE ERPKLILDDG KRTDGRKPDE LRSIKIELGV LKNADGSAIF EMGNTKAIAA DATA SEQUENCE VYGPKEMHPR HLSLPDRAVL RVRYHMTPFS TDERKNPAPS RREIELSKVI DATA SEQUENCE REALESAVLV ELFPRTAIDV FTEILQADAG SRLVSLMAAS LALADAGIPM DATA SEQUENCE RDLIAGVAVG KADGVIILDL NETEAMWGEA DMPIAMMPSL NQVTLFQLNG DATA SEQUENCE SMTPDEFRQA FDLAVKGINI IYNLEREALK SKYV 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.481 176.600 -0.199 0.000 1.382 8 E CA 0.000 56.456 56.400 0.093 0.000 0.976 8 E CB 0.000 29.898 29.700 0.330 0.000 0.812 9 R N 1.245 121.379 120.500 -0.610 0.000 2.082 9 R HA 0.191 4.530 4.340 -0.001 0.000 0.228 9 R C -0.301 175.683 176.300 -0.527 0.000 1.140 9 R CA 2.162 57.883 56.100 -0.630 0.000 0.920 9 R CB -2.354 27.432 30.300 -0.856 0.000 0.828 9 R HN 0.627 nan 8.270 nan 0.000 0.430 10 P HA 0.297 nan 4.420 nan 0.000 0.276 10 P C -1.187 175.963 177.300 -0.250 0.000 1.244 10 P CA -0.629 62.226 63.100 -0.409 0.000 0.801 10 P CB 0.850 32.292 31.700 -0.431 0.000 1.006 11 K N 0.979 121.288 120.400 -0.152 0.000 2.339 11 K HA 0.224 4.543 4.320 -0.001 0.000 0.286 11 K C 0.940 177.500 176.600 -0.066 0.000 1.050 11 K CA 0.094 56.327 56.287 -0.089 0.000 0.956 11 K CB -0.038 32.423 32.500 -0.064 0.000 0.990 11 K HN 0.369 nan 8.250 nan 0.000 0.475 12 L N 3.078 124.280 121.223 -0.034 0.000 2.357 12 L HA 0.232 4.571 4.340 -0.001 0.000 0.211 12 L C 0.322 177.192 176.870 0.000 0.000 1.075 12 L CA 0.214 55.051 54.840 -0.005 0.000 0.830 12 L CB 0.195 42.270 42.059 0.027 0.000 0.996 12 L HN 0.484 nan 8.230 nan 0.000 0.467 13 I N 1.784 122.352 120.570 -0.003 0.000 2.354 13 I HA 0.271 4.440 4.170 -0.001 0.000 0.286 13 I C 0.090 176.202 176.117 -0.008 0.000 1.007 13 I CA -0.309 60.990 61.300 -0.002 0.000 1.167 13 I CB 1.318 39.319 38.000 0.002 0.000 1.320 13 I HN 0.014 nan 8.210 nan 0.000 0.458 14 L N 3.697 124.915 121.223 -0.008 0.000 2.475 14 L HA 0.306 4.646 4.340 -0.001 0.000 0.253 14 L C 1.835 178.700 176.870 -0.009 0.000 1.198 14 L CA 0.047 54.880 54.840 -0.012 0.000 0.814 14 L CB 0.268 42.320 42.059 -0.011 0.000 1.134 14 L HN 0.703 nan 8.230 nan 0.000 0.478 15 D N 0.248 120.642 120.400 -0.010 0.000 2.182 15 D HA -0.204 4.435 4.640 -0.001 0.000 0.201 15 D C 1.204 177.501 176.300 -0.006 0.000 0.986 15 D CA 1.367 55.362 54.000 -0.008 0.000 0.847 15 D CB -0.560 40.235 40.800 -0.009 0.000 0.942 15 D HN 0.865 nan 8.370 nan 0.000 0.467 16 D N -2.185 118.212 120.400 -0.005 0.000 2.352 16 D HA 0.283 4.922 4.640 -0.001 0.000 0.232 16 D C 1.670 177.969 176.300 -0.002 0.000 1.055 16 D CA 0.909 54.907 54.000 -0.003 0.000 0.891 16 D CB -0.389 40.410 40.800 -0.003 0.000 0.897 16 D HN 0.763 nan 8.370 nan 0.000 0.529 17 G N -0.383 108.416 108.800 -0.002 0.000 2.179 17 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.260 17 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.260 17 G C 0.253 175.154 174.900 0.001 0.000 0.977 17 G CA 0.378 45.478 45.100 -0.000 0.000 0.641 17 G HN 0.510 nan 8.290 nan 0.000 0.533 18 K N -0.330 120.071 120.400 0.001 0.000 2.168 18 K HA 0.716 5.035 4.320 -0.001 0.000 0.239 18 K C 0.865 177.467 176.600 0.004 0.000 0.999 18 K CA -0.919 55.370 56.287 0.003 0.000 0.900 18 K CB 1.059 33.561 32.500 0.004 0.000 1.111 18 K HN 0.216 nan 8.250 nan 0.000 0.452 19 R N -0.532 119.972 120.500 0.007 0.000 2.549 19 R HA 0.114 4.454 4.340 -0.001 0.000 0.259 19 R C 1.458 177.763 176.300 0.008 0.000 1.095 19 R CA -0.108 55.998 56.100 0.010 0.000 1.148 19 R CB 0.437 30.747 30.300 0.017 0.000 1.181 19 R HN 0.817 nan 8.270 nan 0.000 0.571 20 T N -2.210 112.350 114.554 0.010 0.000 2.803 20 T HA -0.182 4.167 4.350 -0.001 0.000 0.269 20 T C 0.986 175.693 174.700 0.011 0.000 1.052 20 T CA 1.737 63.841 62.100 0.007 0.000 1.136 20 T CB -0.357 68.517 68.868 0.011 0.000 0.864 20 T HN 0.755 nan 8.240 nan 0.000 0.467 21 D N 0.264 120.674 120.400 0.017 0.000 2.340 21 D HA 0.350 4.989 4.640 -0.001 0.000 0.217 21 D C 1.522 177.831 176.300 0.015 0.000 1.081 21 D CA 0.314 54.325 54.000 0.018 0.000 0.842 21 D CB -0.483 40.332 40.800 0.024 0.000 0.934 21 D HN 0.578 nan 8.370 nan 0.000 0.511 22 G N 0.080 108.887 108.800 0.012 0.000 2.175 22 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.244 22 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.244 22 G C 0.288 175.194 174.900 0.011 0.000 0.982 22 G CA -0.275 44.831 45.100 0.009 0.000 0.641 22 G HN 0.409 nan 8.290 nan 0.000 0.527 23 R N 0.626 121.134 120.500 0.014 0.000 2.490 23 R HA 0.458 4.797 4.340 -0.001 0.000 0.278 23 R C 0.526 176.834 176.300 0.013 0.000 1.069 23 R CA -0.372 55.737 56.100 0.015 0.000 1.080 23 R CB 0.631 30.943 30.300 0.019 0.000 1.030 23 R HN 0.230 nan 8.270 nan 0.000 0.491 24 K N 2.618 123.026 120.400 0.012 0.000 2.319 24 K HA 0.027 4.347 4.320 -0.001 0.000 0.265 24 K C -1.630 174.978 176.600 0.012 0.000 1.000 24 K CA -1.198 55.096 56.287 0.011 0.000 0.943 24 K CB 0.411 32.917 32.500 0.010 0.000 0.950 24 K HN 0.277 nan 8.250 nan 0.000 0.485 25 P HA -0.186 nan 4.420 nan 0.000 0.219 25 P C 0.045 177.352 177.300 0.011 0.000 1.146 25 P CA 1.308 64.414 63.100 0.010 0.000 0.808 25 P CB 0.094 31.798 31.700 0.007 0.000 0.779 26 D N -1.273 119.134 120.400 0.011 0.000 2.395 26 D HA 0.010 4.649 4.640 -0.001 0.000 0.226 26 D C 0.083 176.393 176.300 0.018 0.000 1.146 26 D CA -0.144 53.864 54.000 0.013 0.000 0.830 26 D CB -0.586 40.221 40.800 0.011 0.000 0.958 26 D HN 0.199 nan 8.370 nan 0.000 0.501 27 E N 0.599 120.811 120.200 0.019 0.000 2.171 27 E HA 0.385 4.735 4.350 -0.001 0.000 0.271 27 E C -0.542 176.075 176.600 0.028 0.000 0.916 27 E CA -0.753 55.661 56.400 0.023 0.000 0.774 27 E CB 1.322 31.034 29.700 0.020 0.000 1.128 27 E HN 0.089 nan 8.360 nan 0.000 0.403 28 L N 3.465 124.708 121.223 0.034 0.000 2.456 28 L HA 0.410 4.750 4.340 -0.001 0.000 0.257 28 L C 0.913 177.809 176.870 0.043 0.000 1.162 28 L CA -0.572 54.293 54.840 0.043 0.000 0.808 28 L CB 0.700 42.791 42.059 0.054 0.000 1.136 28 L HN 0.554 nan 8.230 nan 0.000 0.466 29 R N 0.182 120.713 120.500 0.051 0.000 2.637 29 R HA 0.214 4.553 4.340 -0.001 0.000 0.269 29 R C 0.123 176.456 176.300 0.055 0.000 1.089 29 R CA -0.440 55.691 56.100 0.051 0.000 1.177 29 R CB 0.714 31.049 30.300 0.057 0.000 1.091 29 R HN 0.750 nan 8.270 nan 0.000 0.540 30 S N 0.694 116.421 115.700 0.045 0.000 2.603 30 S HA 0.351 4.820 4.470 -0.001 0.000 0.268 30 S C 0.156 174.781 174.600 0.042 0.000 1.317 30 S CA -0.518 57.703 58.200 0.035 0.000 1.012 30 S CB 0.524 63.736 63.200 0.019 0.000 0.926 30 S HN 0.422 nan 8.310 nan 0.000 0.539 31 I N 1.113 121.690 120.570 0.012 0.000 2.582 31 I HA 0.546 4.715 4.170 -0.001 0.000 0.292 31 I C -0.351 175.697 176.117 -0.115 0.000 1.066 31 I CA -0.552 60.730 61.300 -0.030 0.000 1.053 31 I CB 2.291 40.285 38.000 -0.010 0.000 1.241 31 I HN 0.742 nan 8.210 nan 0.000 0.421 32 K N 6.714 126.994 120.400 -0.200 0.000 2.501 32 K HA 0.728 5.047 4.320 -0.001 0.000 0.252 32 K C -1.935 174.469 176.600 -0.326 0.000 0.934 32 K CA -0.483 55.687 56.287 -0.195 0.000 0.797 32 K CB 2.182 34.622 32.500 -0.099 0.000 1.270 32 K HN 0.536 nan 8.250 nan 0.000 0.431 33 I N 2.723 123.123 120.570 -0.284 0.000 2.569 33 I HA 0.309 4.479 4.170 -0.001 0.000 0.290 33 I C -0.990 175.041 176.117 -0.142 0.000 1.088 33 I CA -0.664 60.456 61.300 -0.299 0.000 1.047 33 I CB 2.391 40.172 38.000 -0.366 0.000 1.237 33 I HN 0.579 nan 8.210 nan 0.000 0.421 34 E N 6.154 126.303 120.200 -0.086 0.000 2.266 34 E HA 0.709 5.058 4.350 -0.001 0.000 0.268 34 E C -1.450 175.136 176.600 -0.025 0.000 0.879 34 E CA -0.778 55.592 56.400 -0.049 0.000 0.762 34 E CB 3.138 32.819 29.700 -0.032 0.000 1.199 34 E HN 0.343 nan 8.360 nan 0.000 0.422 35 L N 0.462 121.669 121.223 -0.027 0.000 2.333 35 L HA 0.586 4.926 4.340 -0.001 0.000 0.269 35 L C 0.858 177.715 176.870 -0.022 0.000 1.010 35 L CA -0.528 54.303 54.840 -0.014 0.000 0.818 35 L CB 1.787 43.837 42.059 -0.015 0.000 1.306 35 L HN 0.842 nan 8.230 nan 0.000 0.430 36 G N 1.299 110.089 108.800 -0.016 0.000 2.273 36 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.280 36 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.280 36 G C 0.506 175.394 174.900 -0.019 0.000 1.047 36 G CA 0.402 45.489 45.100 -0.023 0.000 0.869 36 G HN 0.425 nan 8.290 nan 0.000 0.502 37 V N -0.593 119.316 119.914 -0.010 0.000 2.871 37 V HA 0.170 4.289 4.120 -0.001 0.000 0.256 37 V C 1.612 177.706 176.094 0.001 0.000 1.082 37 V CA 1.453 63.751 62.300 -0.003 0.000 1.105 37 V CB -0.101 31.727 31.823 0.008 0.000 0.713 37 V HN 0.479 nan 8.190 nan 0.000 0.473 38 L N -0.135 121.087 121.223 -0.002 0.000 2.317 38 L HA 0.488 4.828 4.340 -0.001 0.000 0.281 38 L C 1.362 178.227 176.870 -0.009 0.000 1.024 38 L CA -0.186 54.655 54.840 0.002 0.000 0.810 38 L CB 1.351 43.415 42.059 0.008 0.000 1.240 38 L HN 0.042 nan 8.230 nan 0.000 0.427 39 K N 1.514 121.916 120.400 0.003 0.000 2.167 39 K HA -0.055 4.264 4.320 -0.001 0.000 0.203 39 K C 1.294 177.898 176.600 0.007 0.000 1.052 39 K CA 1.269 57.557 56.287 0.002 0.000 0.956 39 K CB -0.427 32.079 32.500 0.009 0.000 0.735 39 K HN 0.651 nan 8.250 nan 0.000 0.451 40 N N 0.169 118.887 118.700 0.030 0.000 2.333 40 N HA 0.148 4.887 4.740 -0.001 0.000 0.178 40 N C 0.911 176.424 175.510 0.005 0.000 1.018 40 N CA 0.743 53.838 53.050 0.076 0.000 0.882 40 N CB -0.144 38.437 38.487 0.157 0.000 0.984 40 N HN 0.554 nan 8.380 nan 0.000 0.434 41 A N 0.988 123.718 122.820 -0.150 0.000 2.483 41 A HA 0.060 4.379 4.320 -0.001 0.000 0.238 41 A C 0.727 178.077 177.584 -0.390 0.000 1.070 41 A CA -0.133 51.555 52.037 -0.582 0.000 0.770 41 A CB 0.272 19.041 19.000 -0.385 0.000 1.008 41 A HN 0.090 nan 8.150 nan 0.000 0.497 42 D N 0.847 120.953 120.400 -0.491 0.000 2.219 42 D HA 0.115 4.755 4.640 -0.001 0.000 0.205 42 D C 0.899 177.108 176.300 -0.151 0.000 0.970 42 D CA 1.955 55.822 54.000 -0.221 0.000 0.851 42 D CB 0.093 40.793 40.800 -0.167 0.000 0.943 42 D HN 0.741 nan 8.370 nan 0.000 0.488 43 G N -0.918 107.777 108.800 -0.175 0.000 2.720 43 G HA2 0.512 4.472 3.960 -0.001 0.000 0.295 43 G HA3 0.512 4.472 3.960 -0.001 0.000 0.295 43 G C -1.211 173.640 174.900 -0.081 0.000 1.437 43 G CA -0.338 44.708 45.100 -0.091 0.000 0.886 43 G HN 0.100 nan 8.290 nan 0.000 0.509 44 S N -1.001 114.679 115.700 -0.035 0.000 2.596 44 S HA 0.974 5.443 4.470 -0.001 0.000 0.270 44 S C -0.624 173.988 174.600 0.021 0.000 1.155 44 S CA -0.186 58.011 58.200 -0.006 0.000 0.827 44 S CB 1.796 64.989 63.200 -0.012 0.000 1.130 44 S HN 2.508 nan 8.310 nan 0.000 0.467 45 A N 0.548 123.396 122.820 0.046 0.000 2.605 45 A HA 0.773 5.092 4.320 -0.001 0.000 0.294 45 A C -1.699 175.934 177.584 0.082 0.000 1.062 45 A CA -0.777 51.297 52.037 0.061 0.000 0.682 45 A CB 0.889 19.945 19.000 0.092 0.000 1.278 45 A HN 0.900 nan 8.150 nan 0.000 0.410 46 I N 0.838 121.449 120.570 0.070 0.000 2.433 46 I HA 0.503 4.673 4.170 -0.001 0.000 0.292 46 I C -1.150 175.029 176.117 0.102 0.000 1.001 46 I CA -0.336 61.017 61.300 0.090 0.000 1.119 46 I CB 1.833 39.863 38.000 0.051 0.000 1.289 46 I HN 0.636 nan 8.210 nan 0.000 0.438 47 F N 5.069 125.038 119.950 0.032 0.000 2.493 47 F HA 0.461 4.987 4.527 -0.001 0.000 0.329 47 F C -0.304 175.516 175.800 0.033 0.000 1.126 47 F CA -0.312 57.707 58.000 0.033 0.000 0.937 47 F CB 1.364 40.388 39.000 0.040 0.000 1.146 47 F HN 0.409 nan 8.300 nan 0.000 0.442 48 E N 6.192 126.489 120.200 0.161 0.000 2.199 48 E HA 0.369 4.719 4.350 -0.001 0.000 0.265 48 E C -1.182 175.561 176.600 0.238 0.000 0.882 48 E CA -0.936 55.575 56.400 0.185 0.000 0.759 48 E CB 2.551 32.287 29.700 0.061 0.000 1.148 48 E HN 0.575 nan 8.360 nan 0.000 0.412 49 M N 3.230 122.987 119.600 0.263 0.000 2.018 49 M HA 0.386 4.866 4.480 -0.001 0.000 0.311 49 M C 0.283 176.657 176.300 0.124 0.000 0.928 49 M CA 0.188 55.618 55.300 0.216 0.000 0.911 49 M CB 0.764 33.508 32.600 0.239 0.000 1.447 49 M HN 0.732 nan 8.290 nan 0.000 0.407 50 G N 3.781 112.635 108.800 0.090 0.000 2.591 50 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.298 50 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.298 50 G C 0.392 175.330 174.900 0.063 0.000 1.195 50 G CA 0.447 45.586 45.100 0.065 0.000 0.989 50 G HN 0.703 nan 8.290 nan 0.000 0.551 51 N N 1.307 120.042 118.700 0.060 0.000 2.280 51 N HA 0.153 4.892 4.740 -0.001 0.000 0.192 51 N C 0.456 176.006 175.510 0.066 0.000 1.109 51 N CA 0.882 53.966 53.050 0.057 0.000 0.855 51 N CB 0.318 38.834 38.487 0.049 0.000 0.974 51 N HN 0.497 nan 8.380 nan 0.000 0.482 52 T N 1.281 115.881 114.554 0.076 0.000 2.794 52 T HA 0.174 4.523 4.350 -0.001 0.000 0.296 52 T C 0.249 175.012 174.700 0.106 0.000 0.949 52 T CA 0.043 62.192 62.100 0.081 0.000 1.101 52 T CB 1.353 70.266 68.868 0.075 0.000 0.905 52 T HN -0.042 nan 8.240 nan 0.000 0.516 53 K N 1.970 122.427 120.400 0.095 0.000 2.541 53 K HA 0.656 4.975 4.320 -0.001 0.000 0.250 53 K C -1.454 175.202 176.600 0.093 0.000 0.950 53 K CA -0.648 55.705 56.287 0.110 0.000 0.805 53 K CB 1.550 34.104 32.500 0.090 0.000 1.166 53 K HN 0.672 nan 8.250 nan 0.000 0.430 54 A N 4.521 127.412 122.820 0.118 0.000 2.384 54 A HA 0.704 5.023 4.320 -0.001 0.000 0.312 54 A C -1.266 176.382 177.584 0.107 0.000 1.113 54 A CA -0.912 51.179 52.037 0.090 0.000 0.779 54 A CB 1.071 20.120 19.000 0.083 0.000 1.307 54 A HN 0.798 nan 8.150 nan 0.000 0.436 55 I N 0.622 121.242 120.570 0.083 0.000 2.474 55 I HA 0.717 4.887 4.170 -0.001 0.000 0.294 55 I C -0.103 176.070 176.117 0.094 0.000 1.005 55 I CA -0.570 60.783 61.300 0.089 0.000 1.113 55 I CB 1.754 39.800 38.000 0.077 0.000 1.289 55 I HN 0.805 nan 8.210 nan 0.000 0.436 56 A N 5.812 128.691 122.820 0.099 0.000 2.386 56 A HA 0.942 5.261 4.320 -0.001 0.000 0.311 56 A C -1.298 176.344 177.584 0.097 0.000 1.068 56 A CA -0.482 51.618 52.037 0.105 0.000 0.743 56 A CB 1.660 20.716 19.000 0.093 0.000 1.258 56 A HN 0.881 nan 8.150 nan 0.000 0.429 57 A N 1.301 124.204 122.820 0.138 0.000 2.374 57 A HA 0.696 5.016 4.320 -0.001 0.000 0.305 57 A C -1.095 176.552 177.584 0.105 0.000 1.053 57 A CA -0.430 51.673 52.037 0.110 0.000 0.726 57 A CB 1.371 20.485 19.000 0.190 0.000 1.229 57 A HN 1.196 nan 8.150 nan 0.000 0.431 58 V N 2.432 122.307 119.914 -0.064 0.000 2.513 58 V HA 0.571 4.690 4.120 -0.001 0.000 0.299 58 V C -1.200 174.743 176.094 -0.252 0.000 1.035 58 V CA -0.332 61.922 62.300 -0.077 0.000 0.889 58 V CB 1.309 33.089 31.823 -0.072 0.000 0.988 58 V HN 0.801 nan 8.190 nan 0.000 0.440 59 Y N 1.774 122.089 120.300 0.025 0.000 2.462 59 Y HA 0.845 5.395 4.550 -0.001 0.000 0.346 59 Y C 0.619 176.497 175.900 -0.037 0.000 0.976 59 Y CA 0.271 58.386 58.100 0.025 0.000 1.044 59 Y CB 2.388 40.906 38.460 0.097 0.000 1.230 59 Y HN 1.001 nan 8.280 nan 0.000 0.455 60 G N 2.091 110.943 108.800 0.087 0.000 2.384 60 G HA2 0.028 3.988 3.960 -0.001 0.000 0.668 60 G HA3 0.028 3.988 3.960 -0.001 0.000 0.668 60 G C -3.337 171.473 174.900 -0.151 0.000 1.280 60 G CA -1.509 43.574 45.100 -0.029 0.000 0.992 60 G HN 0.404 nan 8.290 nan 0.000 0.512 61 P HA 0.460 nan 4.420 nan 0.000 0.275 61 P C -0.659 176.538 177.300 -0.172 0.000 1.228 61 P CA -0.079 62.843 63.100 -0.298 0.000 0.786 61 P CB 0.938 32.233 31.700 -0.674 0.000 0.927 62 K N 0.154 120.504 120.400 -0.084 0.000 2.557 62 K HA 0.356 4.675 4.320 -0.001 0.000 0.261 62 K C -0.962 175.630 176.600 -0.014 0.000 0.932 62 K CA -0.847 55.419 56.287 -0.035 0.000 0.829 62 K CB 1.560 34.054 32.500 -0.010 0.000 1.358 62 K HN 0.273 nan 8.250 nan 0.000 0.430 63 E N 2.255 122.454 120.200 -0.000 0.000 2.529 63 E HA -0.087 4.262 4.350 -0.001 0.000 0.259 63 E C -0.538 176.062 176.600 -0.001 0.000 0.966 63 E CA 0.490 56.895 56.400 0.007 0.000 0.937 63 E CB 0.549 30.256 29.700 0.011 0.000 0.923 63 E HN 0.349 nan 8.360 nan 0.000 0.468 64 M N 3.487 123.084 119.600 -0.004 0.000 2.084 64 M HA 0.079 4.559 4.480 -0.001 0.000 0.351 64 M C 1.234 177.520 176.300 -0.022 0.000 1.240 64 M CA 0.049 55.339 55.300 -0.016 0.000 1.083 64 M CB 0.569 33.155 32.600 -0.024 0.000 1.593 64 M HN 0.892 nan 8.290 nan 0.000 0.463 65 H N 3.900 122.958 119.070 -0.021 0.000 2.389 65 H HA 0.094 4.650 4.556 -0.001 0.000 0.299 65 H C -1.484 173.833 175.328 -0.019 0.000 1.081 65 H CA 0.656 56.696 56.048 -0.013 0.000 1.345 65 H CB -1.991 27.766 29.762 -0.008 0.000 1.393 65 H HN 0.615 nan 8.280 nan 0.000 0.520 66 P HA 0.307 nan 4.420 nan 0.000 0.256 66 P C 1.039 178.244 177.300 -0.159 0.000 1.689 66 P CA 0.511 63.559 63.100 -0.088 0.000 1.124 66 P CB 0.233 31.851 31.700 -0.136 0.000 1.766 67 R N 2.742 123.214 120.500 -0.046 0.000 2.105 67 R HA -0.190 4.150 4.340 -0.001 0.000 0.239 67 R C 2.024 178.308 176.300 -0.028 0.000 1.135 67 R CA 2.115 58.202 56.100 -0.022 0.000 0.967 67 R CB -2.209 28.108 30.300 0.027 0.000 0.861 67 R HN 0.734 nan 8.270 nan 0.000 0.442 68 H N -0.137 118.938 119.070 0.009 0.000 2.518 68 H HA 0.077 4.632 4.556 -0.001 0.000 0.289 68 H C 1.624 176.957 175.328 0.009 0.000 1.051 68 H CA 1.277 57.330 56.048 0.008 0.000 1.280 68 H CB -0.212 29.554 29.762 0.006 0.000 1.380 68 H HN 0.433 nan 8.280 nan 0.000 0.566 69 L N 1.922 122.843 121.223 -0.502 0.000 2.558 69 L HA 0.027 4.367 4.340 -0.001 0.000 0.225 69 L C 1.280 178.081 176.870 -0.115 0.000 1.128 69 L CA 0.108 54.782 54.840 -0.276 0.000 0.868 69 L CB 0.007 41.875 42.059 -0.319 0.000 1.006 69 L HN 0.231 nan 8.230 nan 0.000 0.454 70 S N 0.197 115.847 115.700 -0.084 0.000 2.624 70 S HA 0.435 4.904 4.470 -0.001 0.000 0.263 70 S C -0.303 174.292 174.600 -0.008 0.000 1.287 70 S CA -0.574 57.606 58.200 -0.033 0.000 0.990 70 S CB 0.985 64.174 63.200 -0.017 0.000 0.950 70 S HN 0.110 nan 8.310 nan 0.000 0.561 71 L N 1.720 122.946 121.223 0.005 0.000 2.329 71 L HA 0.429 4.769 4.340 -0.001 0.000 0.279 71 L C -1.450 175.430 176.870 0.018 0.000 1.014 71 L CA -2.355 52.492 54.840 0.012 0.000 0.814 71 L CB 2.173 44.240 42.059 0.013 0.000 1.257 71 L HN 0.561 nan 8.230 nan 0.000 0.424 72 P HA -0.105 nan 4.420 nan 0.000 0.225 72 P C 0.194 177.503 177.300 0.015 0.000 1.156 72 P CA 0.987 64.097 63.100 0.017 0.000 0.787 72 P CB 0.206 31.915 31.700 0.014 0.000 0.802 73 D N -2.333 118.074 120.400 0.012 0.000 2.503 73 D HA 0.141 4.781 4.640 -0.001 0.000 0.218 73 D C 0.563 176.867 176.300 0.006 0.000 1.183 73 D CA -0.201 53.802 54.000 0.005 0.000 0.827 73 D CB 0.411 41.210 40.800 -0.001 0.000 1.034 73 D HN 0.028 nan 8.370 nan 0.000 0.510 74 R N -0.300 120.213 120.500 0.022 0.000 2.680 74 R HA 0.677 5.017 4.340 -0.001 0.000 0.269 74 R C -1.361 174.975 176.300 0.061 0.000 1.026 74 R CA -0.810 55.310 56.100 0.033 0.000 0.889 74 R CB 2.349 32.663 30.300 0.023 0.000 1.241 74 R HN 0.058 nan 8.270 nan 0.000 0.463 75 A N 1.897 124.774 122.820 0.095 0.000 2.388 75 A HA 0.407 4.726 4.320 -0.001 0.000 0.257 75 A C -0.171 177.443 177.584 0.050 0.000 1.095 75 A CA -0.339 51.758 52.037 0.099 0.000 0.791 75 A CB 0.750 19.846 19.000 0.160 0.000 1.029 75 A HN 0.343 nan 8.150 nan 0.000 0.489 76 V N 3.839 123.769 119.914 0.027 0.000 2.461 76 V HA 0.175 4.294 4.120 -0.001 0.000 0.275 76 V C 0.235 176.327 176.094 -0.005 0.000 1.047 76 V CA -0.114 62.189 62.300 0.006 0.000 0.955 76 V CB 0.937 32.755 31.823 -0.008 0.000 0.988 76 V HN 0.699 nan 8.190 nan 0.000 0.471 77 L N 6.353 127.571 121.223 -0.009 0.000 2.290 77 L HA 0.515 4.854 4.340 -0.001 0.000 0.284 77 L C 0.256 177.100 176.870 -0.044 0.000 1.078 77 L CA -0.288 54.535 54.840 -0.028 0.000 0.815 77 L CB 0.992 43.039 42.059 -0.019 0.000 1.162 77 L HN 0.574 nan 8.230 nan 0.000 0.435 78 R N 2.639 123.091 120.500 -0.081 0.000 2.360 78 R HA 0.620 4.959 4.340 -0.001 0.000 0.318 78 R C -1.302 174.897 176.300 -0.168 0.000 0.950 78 R CA -0.409 55.633 56.100 -0.098 0.000 0.837 78 R CB 2.016 32.261 30.300 -0.091 0.000 1.165 78 R HN 0.318 nan 8.270 nan 0.000 0.458 79 V N 3.154 123.009 119.914 -0.099 0.000 2.735 79 V HA 0.558 4.677 4.120 -0.001 0.000 0.310 79 V C -0.330 175.765 176.094 0.003 0.000 1.061 79 V CA -0.923 61.326 62.300 -0.085 0.000 0.913 79 V CB 2.158 33.963 31.823 -0.029 0.000 1.005 79 V HN 0.615 nan 8.190 nan 0.000 0.428 80 R N 2.588 123.118 120.500 0.050 0.000 2.483 80 R HA 0.378 4.718 4.340 -0.001 0.000 0.303 80 R C -2.070 174.359 176.300 0.214 0.000 0.987 80 R CA -0.599 55.601 56.100 0.166 0.000 0.881 80 R CB 1.809 32.274 30.300 0.275 0.000 1.177 80 R HN 0.822 nan 8.270 nan 0.000 0.451 81 Y N 4.752 125.108 120.300 0.094 0.000 2.353 81 Y HA 0.329 4.878 4.550 -0.001 0.000 0.340 81 Y C -1.070 174.915 175.900 0.141 0.000 0.972 81 Y CA -0.251 57.903 58.100 0.090 0.000 1.157 81 Y CB 0.537 39.020 38.460 0.039 0.000 1.157 81 Y HN 0.524 nan 8.280 nan 0.000 0.495 82 H N 7.358 126.175 119.070 -0.421 0.000 2.806 82 H HA 0.460 5.016 4.556 -0.001 0.000 0.367 82 H C -1.532 173.514 175.328 -0.469 0.000 1.136 82 H CA -1.036 54.816 56.048 -0.326 0.000 1.178 82 H CB 1.655 31.337 29.762 -0.133 0.000 1.718 82 H HN 0.812 nan 8.280 nan 0.000 0.540 83 M N 3.412 122.439 119.600 -0.956 0.000 2.149 83 M HA 0.160 4.639 4.480 -0.001 0.000 0.342 83 M C 0.482 176.353 176.300 -0.715 0.000 1.068 83 M CA -0.948 53.952 55.300 -0.667 0.000 0.991 83 M CB 1.753 34.099 32.600 -0.423 0.000 1.596 83 M HN 0.642 nan 8.290 nan 0.000 0.439 84 T N -0.115 114.138 114.554 -0.502 0.000 2.903 84 T HA 0.189 4.539 4.350 -0.001 0.000 0.314 84 T C -2.070 172.288 174.700 -0.569 0.000 1.078 84 T CA -1.175 60.575 62.100 -0.582 0.000 1.114 84 T CB 0.448 68.780 68.868 -0.893 0.000 0.987 84 T HN 0.402 nan 8.240 nan 0.000 0.548 85 P HA 0.032 nan 4.420 nan 0.000 0.222 85 P C 0.700 177.899 177.300 -0.169 0.000 1.147 85 P CA 0.690 63.632 63.100 -0.264 0.000 0.790 85 P CB -0.194 31.432 31.700 -0.125 0.000 0.780 86 F N -2.147 117.791 119.950 -0.020 0.000 2.641 86 F HA 0.362 4.888 4.527 -0.001 0.000 0.302 86 F C 1.481 177.273 175.800 -0.014 0.000 1.098 86 F CA -0.264 57.729 58.000 -0.012 0.000 1.318 86 F CB -1.482 37.515 39.000 -0.004 0.000 1.035 86 F HN -0.164 nan 8.300 nan 0.000 0.551 87 S N -0.794 114.880 115.700 -0.044 0.000 2.496 87 S HA 0.072 4.541 4.470 -0.001 0.000 0.224 87 S C 0.868 175.479 174.600 0.017 0.000 0.996 87 S CA 0.484 58.685 58.200 0.002 0.000 0.927 87 S CB -1.054 62.077 63.200 -0.115 0.000 0.774 87 S HN 0.433 nan 8.310 nan 0.000 0.524 88 T N -0.752 113.805 114.554 0.005 0.000 2.950 88 T HA 0.463 4.813 4.350 -0.001 0.000 0.288 88 T C 0.027 174.746 174.700 0.032 0.000 1.035 88 T CA -0.696 61.410 62.100 0.009 0.000 1.028 88 T CB 1.318 70.176 68.868 -0.017 0.000 1.109 88 T HN -0.115 nan 8.240 nan 0.000 0.514 89 D N 0.146 120.564 120.400 0.028 0.000 2.117 89 D HA -0.046 4.593 4.640 -0.001 0.000 0.197 89 D C 0.642 176.962 176.300 0.033 0.000 0.987 89 D CA 1.296 55.316 54.000 0.035 0.000 0.829 89 D CB 0.196 41.016 40.800 0.033 0.000 0.961 89 D HN 0.711 nan 8.370 nan 0.000 0.460 90 E N 0.553 120.767 120.200 0.022 0.000 2.191 90 E HA 0.200 4.549 4.350 -0.001 0.000 0.274 90 E C -0.289 176.320 176.600 0.016 0.000 0.948 90 E CA -0.768 55.644 56.400 0.020 0.000 0.802 90 E CB 1.741 31.448 29.700 0.012 0.000 1.137 90 E HN -0.143 nan 8.360 nan 0.000 0.397 91 R N 3.141 123.654 120.500 0.022 0.000 2.480 91 R HA -0.070 4.269 4.340 -0.001 0.000 0.303 91 R C -0.368 175.927 176.300 -0.009 0.000 0.985 91 R CA 0.083 56.193 56.100 0.017 0.000 1.051 91 R CB 0.307 30.625 30.300 0.030 0.000 0.935 91 R HN 0.210 nan 8.270 nan 0.000 0.410 92 K N 4.520 124.897 120.400 -0.037 0.000 2.312 92 K HA 0.022 4.342 4.320 -0.001 0.000 0.287 92 K C -0.273 176.293 176.600 -0.057 0.000 1.062 92 K CA -0.410 55.842 56.287 -0.059 0.000 0.934 92 K CB 0.694 33.133 32.500 -0.102 0.000 1.027 92 K HN 0.509 nan 8.250 nan 0.000 0.478 93 N N 5.625 124.306 118.700 -0.031 0.000 2.412 93 N HA -0.008 4.731 4.740 -0.001 0.000 0.258 93 N C -1.691 173.814 175.510 -0.009 0.000 1.236 93 N CA -1.271 51.771 53.050 -0.013 0.000 0.882 93 N CB 0.948 39.435 38.487 -0.001 0.000 1.066 93 N HN 0.511 nan 8.380 nan 0.000 0.465 94 P HA -0.011 nan 4.420 nan 0.000 0.225 94 P C -0.048 177.358 177.300 0.176 0.000 1.156 94 P CA 0.356 63.516 63.100 0.101 0.000 0.787 94 P CB -0.022 31.730 31.700 0.087 0.000 0.802 95 A N 2.112 124.981 122.820 0.081 0.000 2.584 95 A HA 0.172 4.491 4.320 -0.001 0.000 0.239 95 A C -2.033 175.604 177.584 0.088 0.000 1.043 95 A CA -0.526 51.551 52.037 0.067 0.000 0.756 95 A CB -1.306 17.716 19.000 0.035 0.000 0.963 95 A HN 0.135 nan 8.150 nan 0.000 0.511 96 P HA 0.183 nan 4.420 nan 0.000 0.268 96 P C -0.007 177.335 177.300 0.071 0.000 1.204 96 P CA 0.031 63.202 63.100 0.119 0.000 0.768 96 P CB 0.887 32.655 31.700 0.115 0.000 0.842 97 S N 2.708 118.446 115.700 0.063 0.000 2.687 97 S HA 0.376 4.845 4.470 -0.001 0.000 0.283 97 S C 1.227 175.854 174.600 0.044 0.000 1.170 97 S CA -0.748 57.476 58.200 0.041 0.000 1.008 97 S CB 1.363 64.579 63.200 0.027 0.000 1.026 97 S HN 0.275 nan 8.310 nan 0.000 0.541 98 R N 0.409 120.925 120.500 0.027 0.000 2.103 98 R HA -0.138 4.202 4.340 -0.001 0.000 0.242 98 R C 2.578 178.888 176.300 0.017 0.000 1.142 98 R CA 1.810 57.922 56.100 0.019 0.000 0.960 98 R CB -0.445 29.860 30.300 0.008 0.000 0.858 98 R HN 0.774 nan 8.270 nan 0.000 0.439 99 R N 1.455 121.964 120.500 0.015 0.000 2.083 99 R HA -0.204 4.136 4.340 -0.001 0.000 0.237 99 R C 1.761 178.074 176.300 0.022 0.000 1.137 99 R CA 2.014 58.117 56.100 0.004 0.000 0.951 99 R CB -0.089 30.216 30.300 0.008 0.000 0.851 99 R HN 0.294 nan 8.270 nan 0.000 0.434 100 E N 0.095 120.354 120.200 0.097 0.000 2.110 100 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 100 E C 2.044 178.729 176.600 0.141 0.000 0.988 100 E CA 1.535 58.063 56.400 0.213 0.000 0.804 100 E CB -0.092 29.748 29.700 0.234 0.000 0.745 100 E HN 0.437 nan 8.360 nan 0.000 0.458 101 I N 1.004 121.624 120.570 0.083 0.000 2.252 101 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 101 I C 2.651 178.781 176.117 0.022 0.000 1.102 101 I CA 1.142 62.476 61.300 0.057 0.000 1.385 101 I CB -0.162 37.864 38.000 0.043 0.000 1.064 101 I HN 0.144 nan 8.210 nan 0.000 0.414 102 E N 1.320 121.518 120.200 -0.003 0.000 2.072 102 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 102 E C 2.336 178.895 176.600 -0.068 0.000 0.985 102 E CA 1.106 57.487 56.400 -0.031 0.000 0.801 102 E CB 0.006 29.683 29.700 -0.038 0.000 0.750 102 E HN 0.463 nan 8.360 nan 0.000 0.452 103 L N 0.583 121.729 121.223 -0.127 0.000 2.201 103 L HA -0.089 4.251 4.340 -0.001 0.000 0.212 103 L C 2.554 179.319 176.870 -0.174 0.000 1.105 103 L CA 0.581 55.262 54.840 -0.266 0.000 0.775 103 L CB -0.162 41.509 42.059 -0.646 0.000 0.913 103 L HN 0.090 nan 8.230 nan 0.000 0.440 104 S N -0.181 115.503 115.700 -0.027 0.000 2.383 104 S HA -0.182 4.288 4.470 -0.001 0.000 0.227 104 S C 1.974 176.581 174.600 0.012 0.000 1.026 104 S CA 1.199 59.432 58.200 0.056 0.000 0.981 104 S CB -0.047 63.219 63.200 0.110 0.000 0.818 104 S HN 0.351 nan 8.310 nan 0.000 0.472 105 K N 1.209 121.606 120.400 -0.005 0.000 2.025 105 K HA -0.037 4.282 4.320 -0.001 0.000 0.207 105 K C 1.915 178.502 176.600 -0.021 0.000 1.049 105 K CA 1.146 57.428 56.287 -0.009 0.000 0.933 105 K CB -0.206 32.289 32.500 -0.008 0.000 0.714 105 K HN 0.143 nan 8.250 nan 0.000 0.438 106 V N 1.648 121.537 119.914 -0.041 0.000 2.343 106 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 106 V C 2.265 178.334 176.094 -0.042 0.000 1.051 106 V CA 1.680 63.954 62.300 -0.045 0.000 1.036 106 V CB -0.308 31.473 31.823 -0.070 0.000 0.654 106 V HN 0.323 nan 8.190 nan 0.000 0.451 107 I N -0.321 120.217 120.570 -0.053 0.000 2.252 107 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 107 I C 2.715 178.824 176.117 -0.013 0.000 1.102 107 I CA 1.677 62.957 61.300 -0.033 0.000 1.385 107 I CB -0.418 37.570 38.000 -0.020 0.000 1.064 107 I HN 0.230 nan 8.210 nan 0.000 0.414 108 R N 1.419 121.913 120.500 -0.009 0.000 2.070 108 R HA -0.199 4.140 4.340 -0.001 0.000 0.233 108 R C 2.093 178.389 176.300 -0.007 0.000 1.137 108 R CA 1.818 57.914 56.100 -0.008 0.000 0.945 108 R CB -0.194 30.101 30.300 -0.007 0.000 0.845 108 R HN 0.361 nan 8.270 nan 0.000 0.430 109 E N -0.047 120.148 120.200 -0.008 0.000 2.153 109 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 109 E C 1.912 178.510 176.600 -0.003 0.000 0.988 109 E CA 1.059 57.456 56.400 -0.005 0.000 0.811 109 E CB -0.086 29.611 29.700 -0.005 0.000 0.746 109 E HN 0.512 nan 8.360 nan 0.000 0.466 110 A N 1.152 123.969 122.820 -0.006 0.000 1.898 110 A HA -0.141 4.179 4.320 -0.001 0.000 0.216 110 A C 2.158 179.742 177.584 -0.001 0.000 1.181 110 A CA 0.962 52.996 52.037 -0.004 0.000 0.620 110 A CB -0.548 18.447 19.000 -0.010 0.000 0.819 110 A HN 0.143 nan 8.150 nan 0.000 0.442 111 L N -0.324 120.899 121.223 -0.001 0.000 2.201 111 L HA -0.145 4.194 4.340 -0.001 0.000 0.212 111 L C 2.423 179.298 176.870 0.008 0.000 1.105 111 L CA 0.882 55.725 54.840 0.005 0.000 0.775 111 L CB -0.464 41.596 42.059 0.002 0.000 0.913 111 L HN 0.399 nan 8.230 nan 0.000 0.440 112 E N 0.042 120.245 120.200 0.004 0.000 2.153 112 E HA -0.173 4.177 4.350 -0.001 0.000 0.194 112 E C 2.302 178.906 176.600 0.007 0.000 0.988 112 E CA 1.601 58.005 56.400 0.007 0.000 0.811 112 E CB -0.123 29.579 29.700 0.003 0.000 0.746 112 E HN 0.578 nan 8.360 nan 0.000 0.466 113 S N 0.232 115.934 115.700 0.004 0.000 2.461 113 S HA 0.130 4.599 4.470 -0.001 0.000 0.228 113 S C 1.992 176.595 174.600 0.006 0.000 1.005 113 S CA 0.663 58.864 58.200 0.001 0.000 0.942 113 S CB 0.252 63.449 63.200 -0.004 0.000 0.776 113 S HN 0.254 nan 8.310 nan 0.000 0.514 114 A N 1.459 124.286 122.820 0.013 0.000 1.920 114 A HA 0.493 4.813 4.320 -0.001 0.000 0.209 114 A C 0.943 178.546 177.584 0.032 0.000 1.229 114 A CA 0.175 52.225 52.037 0.022 0.000 0.671 114 A CB -0.479 18.538 19.000 0.027 0.000 0.886 114 A HN 0.339 nan 8.150 nan 0.000 0.461 115 V N 1.755 121.691 119.914 0.036 0.000 2.585 115 V HA 0.067 4.186 4.120 -0.001 0.000 0.296 115 V C 0.183 176.308 176.094 0.052 0.000 1.035 115 V CA 0.202 62.534 62.300 0.053 0.000 1.084 115 V CB 0.691 32.546 31.823 0.054 0.000 0.953 115 V HN 0.415 nan 8.190 nan 0.000 0.483 116 L N 6.173 127.432 121.223 0.060 0.000 2.423 116 L HA 0.096 4.435 4.340 -0.001 0.000 0.249 116 L C 1.368 178.263 176.870 0.042 0.000 1.276 116 L CA -0.213 54.643 54.840 0.028 0.000 1.199 116 L CB 0.348 42.406 42.059 -0.001 0.000 1.407 116 L HN 0.793 nan 8.230 nan 0.000 0.410 117 V N -1.824 118.126 119.914 0.059 0.000 2.759 117 V HA -0.162 3.958 4.120 -0.001 0.000 0.256 117 V C 1.738 177.856 176.094 0.041 0.000 1.080 117 V CA 1.184 63.544 62.300 0.099 0.000 1.101 117 V CB -0.550 31.315 31.823 0.071 0.000 0.698 117 V HN 0.712 nan 8.190 nan 0.000 0.477 118 E N 0.335 120.515 120.200 -0.034 0.000 2.482 118 E HA -0.007 4.342 4.350 -0.001 0.000 0.196 118 E C 1.890 178.391 176.600 -0.165 0.000 1.047 118 E CA 0.383 56.743 56.400 -0.066 0.000 0.869 118 E CB -0.078 29.591 29.700 -0.053 0.000 0.836 118 E HN 0.442 nan 8.360 nan 0.000 0.520 119 L N -0.143 120.879 121.223 -0.335 0.000 2.127 119 L HA -0.115 4.224 4.340 -0.001 0.000 0.211 119 L C 0.796 177.217 176.870 -0.747 0.000 1.089 119 L CA 1.586 55.992 54.840 -0.722 0.000 0.757 119 L CB -0.380 40.886 42.059 -1.321 0.000 0.899 119 L HN 0.077 nan 8.230 nan 0.000 0.434 120 F N -0.718 119.233 119.950 0.002 0.000 2.531 120 F HA 0.360 4.887 4.527 -0.000 0.000 0.333 120 F C -2.083 173.718 175.800 0.001 0.000 1.292 120 F CA -2.386 55.615 58.000 0.003 0.000 1.184 120 F CB 0.155 39.158 39.000 0.004 0.000 1.426 120 F HN -0.168 nan 8.300 nan 0.000 0.559 121 P HA 0.029 nan 4.420 nan 0.000 0.263 121 P C 0.121 177.470 177.300 0.081 0.000 1.175 121 P CA 0.581 63.722 63.100 0.069 0.000 0.761 121 P CB 0.409 32.131 31.700 0.037 0.000 0.794 122 R N -1.555 118.980 120.500 0.058 0.000 3.963 122 R HA -0.121 4.218 4.340 -0.001 0.000 0.394 122 R C 0.383 176.708 176.300 0.041 0.000 1.131 122 R CA 1.265 57.389 56.100 0.041 0.000 1.059 122 R CB -2.907 27.415 30.300 0.036 0.000 1.614 122 R HN 0.671 nan 8.270 nan 0.000 0.546 123 T N -2.236 112.355 114.554 0.060 0.000 2.948 123 T HA 0.842 5.192 4.350 -0.001 0.000 0.285 123 T C 0.110 174.822 174.700 0.019 0.000 1.019 123 T CA -0.279 61.844 62.100 0.038 0.000 1.013 123 T CB 2.434 71.327 68.868 0.043 0.000 1.117 123 T HN 0.333 nan 8.240 nan 0.000 0.533 124 A N 0.916 123.732 122.820 -0.005 0.000 2.374 124 A HA 0.797 5.117 4.320 -0.001 0.000 0.317 124 A C -0.626 176.938 177.584 -0.033 0.000 1.094 124 A CA -1.101 50.926 52.037 -0.015 0.000 0.765 124 A CB 0.784 19.772 19.000 -0.019 0.000 1.268 124 A HN 0.882 nan 8.150 nan 0.000 0.438 125 I N 2.182 122.728 120.570 -0.040 0.000 2.411 125 I HA 0.253 4.422 4.170 -0.001 0.000 0.284 125 I C -1.149 174.915 176.117 -0.089 0.000 1.012 125 I CA -0.658 60.608 61.300 -0.056 0.000 1.119 125 I CB 1.824 39.794 38.000 -0.050 0.000 1.261 125 I HN 0.517 nan 8.210 nan 0.000 0.448 126 D N 6.225 126.564 120.400 -0.103 0.000 2.210 126 D HA 0.427 5.066 4.640 -0.001 0.000 0.249 126 D C -0.472 175.590 176.300 -0.396 0.000 1.078 126 D CA -0.089 53.725 54.000 -0.309 0.000 0.875 126 D CB 2.598 43.234 40.800 -0.274 0.000 1.175 126 D HN 0.060 nan 8.370 nan 0.000 0.440 127 V N 3.090 122.644 119.914 -0.599 0.000 2.419 127 V HA 0.346 4.466 4.120 -0.001 0.000 0.287 127 V C -0.772 175.044 176.094 -0.462 0.000 1.017 127 V CA -0.798 61.278 62.300 -0.374 0.000 0.844 127 V CB 0.454 32.178 31.823 -0.164 0.000 1.011 127 V HN 0.320 nan 8.190 nan 0.000 0.429 128 F N 1.785 121.789 119.950 0.091 0.000 2.444 128 F HA 0.683 5.210 4.527 -0.001 0.000 0.342 128 F C 0.618 176.457 175.800 0.065 0.000 1.121 128 F CA -0.505 57.540 58.000 0.076 0.000 0.997 128 F CB 2.180 41.230 39.000 0.084 0.000 1.130 128 F HN 0.297 nan 8.300 nan 0.000 0.454 129 T N 3.347 118.030 114.554 0.216 0.000 2.841 129 T HA 0.351 4.701 4.350 -0.001 0.000 0.285 129 T C -0.887 173.848 174.700 0.057 0.000 0.991 129 T CA -0.638 61.537 62.100 0.125 0.000 0.966 129 T CB 0.828 69.769 68.868 0.121 0.000 0.962 129 T HN 0.451 nan 8.240 nan 0.000 0.438 130 E N 3.306 123.523 120.200 0.029 0.000 2.222 130 E HA 0.376 4.725 4.350 -0.001 0.000 0.267 130 E C -0.558 175.992 176.600 -0.083 0.000 0.884 130 E CA -0.819 55.560 56.400 -0.034 0.000 0.764 130 E CB 2.026 31.744 29.700 0.029 0.000 1.169 130 E HN 0.447 nan 8.360 nan 0.000 0.413 131 I N 4.275 124.726 120.570 -0.197 0.000 2.312 131 I HA 0.104 4.273 4.170 -0.001 0.000 0.291 131 I C 1.466 177.522 176.117 -0.103 0.000 1.031 131 I CA 0.010 61.224 61.300 -0.143 0.000 1.293 131 I CB 0.504 38.380 38.000 -0.208 0.000 1.403 131 I HN 0.500 nan 8.210 nan 0.000 0.484 132 L N 5.059 126.277 121.223 -0.008 0.000 2.307 132 L HA 0.122 4.461 4.340 -0.001 0.000 0.211 132 L C 0.388 177.314 176.870 0.093 0.000 1.099 132 L CA 0.561 55.439 54.840 0.064 0.000 0.816 132 L CB -0.088 42.041 42.059 0.117 0.000 0.952 132 L HN 0.604 nan 8.230 nan 0.000 0.455 133 Q N -0.235 119.600 119.800 0.058 0.000 2.268 133 Q HA 0.613 4.953 4.340 -0.001 0.000 0.266 133 Q C -1.215 174.811 176.000 0.042 0.000 1.006 133 Q CA -0.289 55.552 55.803 0.064 0.000 0.824 133 Q CB 2.773 31.557 28.738 0.076 0.000 1.306 133 Q HN 0.128 nan 8.270 nan 0.000 0.424 134 A N 1.787 124.626 122.820 0.031 0.000 2.285 134 A HA 0.533 4.853 4.320 -0.001 0.000 0.310 134 A C -0.669 176.937 177.584 0.037 0.000 1.266 134 A CA -0.325 51.731 52.037 0.031 0.000 0.832 134 A CB 0.548 19.556 19.000 0.015 0.000 1.163 134 A HN 0.759 nan 8.150 nan 0.000 0.499 135 D N 1.243 121.669 120.400 0.043 0.000 2.673 135 D HA 0.496 5.136 4.640 -0.001 0.000 0.278 135 D C -0.097 176.227 176.300 0.041 0.000 1.393 135 D CA 1.117 55.143 54.000 0.044 0.000 0.805 135 D CB 0.426 41.255 40.800 0.049 0.000 1.110 135 D HN 1.422 nan 8.370 nan 0.000 0.476 136 A N -0.881 121.960 122.820 0.035 0.000 2.435 136 A HA 0.427 4.746 4.320 -0.001 0.000 0.686 136 A C 1.054 178.654 177.584 0.025 0.000 0.138 136 A CA 0.099 52.152 52.037 0.026 0.000 0.024 136 A CB -1.193 17.822 19.000 0.026 0.000 3.974 136 A HN 1.111 nan 8.150 nan 0.000 0.548 137 G N 1.008 109.815 108.800 0.012 0.000 2.132 137 G HA2 0.047 4.006 3.960 -0.001 0.000 0.228 137 G HA3 0.047 4.006 3.960 -0.001 0.000 0.228 137 G C 1.547 176.451 174.900 0.007 0.000 1.000 137 G CA 1.551 46.649 45.100 -0.003 0.000 0.693 137 G HN 2.560 nan 8.290 nan 0.000 0.515 138 S N 0.433 116.161 115.700 0.047 0.000 2.402 138 S HA -0.124 4.345 4.470 -0.001 0.000 0.229 138 S C 2.308 177.002 174.600 0.158 0.000 1.021 138 S CA 1.388 59.656 58.200 0.113 0.000 0.974 138 S CB -0.332 62.970 63.200 0.170 0.000 0.800 138 S HN 1.023 nan 8.310 nan 0.000 0.484 139 R N 1.269 121.792 120.500 0.038 0.000 2.120 139 R HA 0.046 4.386 4.340 -0.001 0.000 0.234 139 R C 2.022 178.287 176.300 -0.058 0.000 1.123 139 R CA 1.521 57.561 56.100 -0.099 0.000 0.975 139 R CB -0.750 29.395 30.300 -0.259 0.000 0.866 139 R HN 0.448 nan 8.270 nan 0.000 0.446 140 L N 0.650 121.830 121.223 -0.071 0.000 2.168 140 L HA 0.014 4.354 4.340 -0.001 0.000 0.203 140 L C 2.494 179.246 176.870 -0.197 0.000 1.078 140 L CA 0.199 54.968 54.840 -0.118 0.000 0.780 140 L CB -0.147 41.842 42.059 -0.116 0.000 0.939 140 L HN -0.048 nan 8.230 nan 0.000 0.451 141 V N -0.588 119.217 119.914 -0.181 0.000 2.407 141 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 141 V C 2.752 178.747 176.094 -0.166 0.000 1.055 141 V CA 2.114 64.242 62.300 -0.286 0.000 1.049 141 V CB -0.373 31.411 31.823 -0.066 0.000 0.662 141 V HN 0.514 nan 8.190 nan 0.000 0.455 142 S N -0.070 115.626 115.700 -0.007 0.000 2.355 142 S HA -0.183 4.287 4.470 -0.001 0.000 0.222 142 S C 1.984 176.603 174.600 0.031 0.000 1.031 142 S CA 1.880 60.128 58.200 0.080 0.000 0.993 142 S CB -0.348 63.017 63.200 0.274 0.000 0.859 142 S HN 0.430 nan 8.310 nan 0.000 0.453 143 L N 1.235 122.449 121.223 -0.015 0.000 2.083 143 L HA 0.106 4.445 4.340 -0.001 0.000 0.209 143 L C 2.321 179.159 176.870 -0.053 0.000 1.083 143 L CA 1.948 56.770 54.840 -0.029 0.000 0.752 143 L CB -0.672 41.356 42.059 -0.051 0.000 0.899 143 L HN 0.404 nan 8.230 nan 0.000 0.433 144 M N -1.180 118.326 119.600 -0.157 0.000 2.156 144 M HA -0.083 4.397 4.480 -0.001 0.000 0.264 144 M C 2.304 178.615 176.300 0.018 0.000 1.067 144 M CA 1.414 56.616 55.300 -0.162 0.000 1.131 144 M CB -0.480 31.791 32.600 -0.549 0.000 1.368 144 M HN 0.423 nan 8.290 nan 0.000 0.416 145 A N 0.750 123.589 122.820 0.032 0.000 1.917 145 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 145 A C 2.362 180.011 177.584 0.108 0.000 1.182 145 A CA 2.161 54.299 52.037 0.169 0.000 0.633 145 A CB -1.022 18.074 19.000 0.160 0.000 0.819 145 A HN 0.506 nan 8.150 nan 0.000 0.448 146 A N -0.972 121.887 122.820 0.065 0.000 1.883 146 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 146 A C 2.492 180.105 177.584 0.048 0.000 1.186 146 A CA 2.320 54.386 52.037 0.048 0.000 0.624 146 A CB -1.148 17.872 19.000 0.032 0.000 0.822 146 A HN 0.554 nan 8.150 nan 0.000 0.444 147 S N -0.433 115.299 115.700 0.053 0.000 2.353 147 S HA -0.153 4.317 4.470 -0.001 0.000 0.222 147 S C 1.939 176.587 174.600 0.080 0.000 1.035 147 S CA 1.689 59.928 58.200 0.065 0.000 1.025 147 S CB -0.544 62.701 63.200 0.076 0.000 0.902 147 S HN 0.480 nan 8.310 nan 0.000 0.440 148 L N 0.852 122.140 121.223 0.108 0.000 2.079 148 L HA -0.116 4.224 4.340 -0.001 0.000 0.210 148 L C 2.831 179.744 176.870 0.072 0.000 1.081 148 L CA 1.284 56.188 54.840 0.107 0.000 0.752 148 L CB -0.655 41.495 42.059 0.152 0.000 0.896 148 L HN 0.404 nan 8.230 nan 0.000 0.433 149 A N -0.002 122.856 122.820 0.063 0.000 1.897 149 A HA -0.091 4.228 4.320 -0.001 0.000 0.215 149 A C 2.253 179.845 177.584 0.014 0.000 1.181 149 A CA 0.988 53.044 52.037 0.032 0.000 0.620 149 A CB -0.557 18.460 19.000 0.029 0.000 0.821 149 A HN 0.312 nan 8.150 nan 0.000 0.443 150 L N -0.578 120.658 121.223 0.021 0.000 2.042 150 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 150 L C 3.076 179.962 176.870 0.026 0.000 1.076 150 L CA 1.293 56.142 54.840 0.016 0.000 0.749 150 L CB -0.451 41.623 42.059 0.025 0.000 0.893 150 L HN 0.445 nan 8.230 nan 0.000 0.432 151 A N -0.413 122.432 122.820 0.042 0.000 1.898 151 A HA -0.269 4.051 4.320 -0.001 0.000 0.216 151 A C 1.966 179.577 177.584 0.045 0.000 1.181 151 A CA 1.868 53.934 52.037 0.049 0.000 0.620 151 A CB -0.656 18.380 19.000 0.059 0.000 0.819 151 A HN 0.448 nan 8.150 nan 0.000 0.442 152 D N -0.054 120.370 120.400 0.039 0.000 2.182 152 D HA -0.043 4.597 4.640 -0.001 0.000 0.201 152 D C 1.685 177.994 176.300 0.015 0.000 0.986 152 D CA 1.373 55.392 54.000 0.032 0.000 0.847 152 D CB -0.114 40.697 40.800 0.018 0.000 0.942 152 D HN 0.355 nan 8.370 nan 0.000 0.467 153 A N -0.832 121.987 122.820 -0.002 0.000 2.238 153 A HA 0.427 4.747 4.320 -0.001 0.000 0.208 153 A C 1.789 179.370 177.584 -0.004 0.000 1.177 153 A CA 0.817 52.841 52.037 -0.022 0.000 0.804 153 A CB -0.568 18.401 19.000 -0.051 0.000 0.823 153 A HN 0.430 nan 8.150 nan 0.000 0.482 154 G N -0.378 108.434 108.800 0.021 0.000 2.198 154 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.260 154 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.260 154 G C 0.029 174.957 174.900 0.045 0.000 1.025 154 G CA 0.376 45.496 45.100 0.034 0.000 0.769 154 G HN 0.511 nan 8.290 nan 0.000 0.507 155 I N 1.343 121.938 120.570 0.040 0.000 2.337 155 I HA 0.205 4.374 4.170 -0.001 0.000 0.291 155 I C -1.703 174.481 176.117 0.112 0.000 1.046 155 I CA -2.121 59.223 61.300 0.073 0.000 1.324 155 I CB 1.060 39.075 38.000 0.026 0.000 1.409 155 I HN -0.111 nan 8.210 nan 0.000 0.494 156 P HA 0.130 nan 4.420 nan 0.000 0.262 156 P C -0.771 176.585 177.300 0.094 0.000 1.182 156 P CA 0.434 63.603 63.100 0.115 0.000 0.761 156 P CB 0.444 32.209 31.700 0.108 0.000 0.795 157 M N 2.248 121.888 119.600 0.066 0.000 2.378 157 M HA 0.304 4.784 4.480 -0.001 0.000 0.289 157 M C 1.203 177.531 176.300 0.047 0.000 1.136 157 M CA -0.731 54.603 55.300 0.057 0.000 0.917 157 M CB 2.808 35.445 32.600 0.061 0.000 1.669 157 M HN 0.212 nan 8.290 nan 0.000 0.461 158 R N 0.612 121.135 120.500 0.037 0.000 2.159 158 R HA -0.179 4.161 4.340 -0.001 0.000 0.252 158 R C 0.151 176.481 176.300 0.050 0.000 1.144 158 R CA 1.811 57.931 56.100 0.033 0.000 0.961 158 R CB 0.004 30.317 30.300 0.021 0.000 0.877 158 R HN 0.622 nan 8.270 nan 0.000 0.444 159 D N -3.162 117.277 120.400 0.065 0.000 2.710 159 D HA 0.237 4.877 4.640 -0.001 0.000 0.276 159 D C -1.340 175.036 176.300 0.126 0.000 1.267 159 D CA -0.583 53.481 54.000 0.107 0.000 0.772 159 D CB 0.823 41.667 40.800 0.073 0.000 1.299 159 D HN -0.147 nan 8.370 nan 0.000 0.421 160 L N 0.908 122.264 121.223 0.220 0.000 2.439 160 L HA 0.501 4.841 4.340 -0.001 0.000 0.261 160 L C 0.247 177.220 176.870 0.172 0.000 1.153 160 L CA -0.654 54.317 54.840 0.218 0.000 0.808 160 L CB 0.690 42.924 42.059 0.292 0.000 1.126 160 L HN 0.317 nan 8.230 nan 0.000 0.460 161 I N 1.611 122.253 120.570 0.119 0.000 2.339 161 I HA 0.466 4.636 4.170 -0.001 0.000 0.290 161 I C -0.054 176.106 176.117 0.073 0.000 0.994 161 I CA -0.207 61.127 61.300 0.058 0.000 1.191 161 I CB 1.652 39.664 38.000 0.021 0.000 1.343 161 I HN 0.613 nan 8.210 nan 0.000 0.458 162 A N 4.774 127.624 122.820 0.050 0.000 2.350 162 A HA 0.954 5.273 4.320 -0.001 0.000 0.324 162 A C -0.184 177.395 177.584 -0.008 0.000 1.118 162 A CA -0.464 51.608 52.037 0.058 0.000 0.783 162 A CB 1.549 20.632 19.000 0.138 0.000 1.236 162 A HN 0.808 nan 8.150 nan 0.000 0.457 163 G N -0.985 107.793 108.800 -0.036 0.000 2.684 163 G HA2 0.693 4.653 3.960 -0.001 0.000 0.290 163 G HA3 0.693 4.653 3.960 -0.001 0.000 0.290 163 G C -1.726 173.146 174.900 -0.047 0.000 1.425 163 G CA -0.230 44.841 45.100 -0.048 0.000 0.822 163 G HN 1.757 nan 8.290 nan 0.000 0.482 164 V N -0.866 119.021 119.914 -0.045 0.000 3.147 164 V HA 0.769 4.888 4.120 -0.001 0.000 0.299 164 V C -0.867 175.195 176.094 -0.053 0.000 1.302 164 V CA -0.188 62.091 62.300 -0.034 0.000 1.015 164 V CB 2.021 33.842 31.823 -0.002 0.000 1.086 164 V HN 1.847 nan 8.190 nan 0.000 0.437 165 A N 4.640 127.433 122.820 -0.045 0.000 2.276 165 A HA 0.767 5.087 4.320 -0.001 0.000 0.300 165 A C -0.169 177.396 177.584 -0.032 0.000 1.235 165 A CA 0.094 52.098 52.037 -0.054 0.000 0.867 165 A CB 0.839 19.812 19.000 -0.045 0.000 1.137 165 A HN 1.812 nan 8.150 nan 0.000 0.527 166 V N 1.066 120.958 119.914 -0.038 0.000 3.234 166 V HA 1.039 5.158 4.120 -0.001 0.000 0.317 166 V C 0.541 176.629 176.094 -0.011 0.000 1.081 166 V CA 0.147 62.437 62.300 -0.016 0.000 1.037 166 V CB 1.112 32.928 31.823 -0.011 0.000 1.148 166 V HN 1.669 nan 8.190 nan 0.000 0.453 167 G N 0.370 109.172 108.800 0.003 0.000 2.428 167 G HA2 0.525 4.484 3.960 -0.001 0.000 0.305 167 G HA3 0.525 4.484 3.960 -0.001 0.000 0.305 167 G C -1.723 173.188 174.900 0.019 0.000 1.260 167 G CA -0.655 44.453 45.100 0.013 0.000 0.853 167 G HN 0.910 nan 8.290 nan 0.000 0.480 168 K N -0.612 119.804 120.400 0.026 0.000 2.482 168 K HA 0.715 5.035 4.320 -0.001 0.000 0.251 168 K C -1.291 175.331 176.600 0.036 0.000 0.936 168 K CA -0.603 55.700 56.287 0.028 0.000 0.791 168 K CB 2.054 34.573 32.500 0.031 0.000 1.213 168 K HN 1.118 nan 8.250 nan 0.000 0.428 169 A N 3.501 126.342 122.820 0.034 0.000 2.414 169 A HA 0.413 4.732 4.320 -0.001 0.000 0.286 169 A C -1.004 176.599 177.584 0.032 0.000 1.073 169 A CA -0.489 51.573 52.037 0.042 0.000 0.727 169 A CB 0.725 19.750 19.000 0.043 0.000 1.215 169 A HN 0.907 nan 8.150 nan 0.000 0.430 170 D N 1.814 122.235 120.400 0.035 0.000 2.701 170 D HA -0.186 4.454 4.640 -0.001 0.000 0.235 170 D C 1.173 177.483 176.300 0.018 0.000 1.155 170 D CA 2.943 56.957 54.000 0.023 0.000 0.649 170 D CB -1.252 39.556 40.800 0.013 0.000 1.050 170 D HN 2.108 nan 8.370 nan 0.000 0.425 171 G N -2.392 106.421 108.800 0.021 0.000 2.143 171 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.249 171 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.249 171 G C 0.226 175.133 174.900 0.012 0.000 0.981 171 G CA 0.219 45.329 45.100 0.016 0.000 0.665 171 G HN 0.673 nan 8.290 nan 0.000 0.528 172 V N 2.209 122.131 119.914 0.013 0.000 2.540 172 V HA 0.510 4.629 4.120 -0.001 0.000 0.302 172 V C 0.624 176.724 176.094 0.009 0.000 1.035 172 V CA -1.286 61.019 62.300 0.009 0.000 0.873 172 V CB 1.843 33.670 31.823 0.008 0.000 0.992 172 V HN 0.228 nan 8.190 nan 0.000 0.428 173 I N 6.302 126.874 120.570 0.002 0.000 2.517 173 I HA 0.311 4.480 4.170 -0.001 0.000 0.285 173 I C 0.109 176.227 176.117 0.001 0.000 1.106 173 I CA 0.597 61.897 61.300 -0.001 0.000 1.402 173 I CB 0.349 38.339 38.000 -0.016 0.000 1.399 173 I HN 0.595 nan 8.210 nan 0.000 0.535 174 I N 4.766 125.339 120.570 0.006 0.000 2.892 174 I HA 0.633 4.802 4.170 -0.001 0.000 0.306 174 I C -1.108 175.014 176.117 0.009 0.000 1.078 174 I CA -1.249 60.056 61.300 0.010 0.000 1.032 174 I CB 2.400 40.410 38.000 0.016 0.000 1.229 174 I HN 0.274 nan 8.210 nan 0.000 0.435 175 L N 3.740 124.970 121.223 0.012 0.000 2.313 175 L HA 0.553 4.893 4.340 -0.001 0.000 0.283 175 L C -0.659 176.222 176.870 0.018 0.000 1.013 175 L CA 0.369 55.217 54.840 0.013 0.000 0.816 175 L CB 1.015 43.084 42.059 0.016 0.000 1.236 175 L HN 0.827 nan 8.230 nan 0.000 0.419 176 D N 3.730 124.139 120.400 0.015 0.000 3.729 176 D HA -0.176 4.464 4.640 -0.001 0.000 0.242 176 D C -0.877 175.437 176.300 0.023 0.000 1.091 176 D CA 0.581 54.593 54.000 0.020 0.000 1.096 176 D CB -0.348 40.471 40.800 0.032 0.000 0.901 176 D HN 0.519 nan 8.370 nan 0.000 0.416 177 L N 1.389 122.622 121.223 0.017 0.000 2.467 177 L HA 0.181 4.520 4.340 -0.001 0.000 0.270 177 L C 1.494 178.383 176.870 0.031 0.000 1.205 177 L CA -0.077 54.778 54.840 0.024 0.000 0.828 177 L CB 0.132 42.203 42.059 0.020 0.000 1.101 177 L HN 0.514 nan 8.230 nan 0.000 0.479 178 N N 0.201 118.925 118.700 0.041 0.000 2.530 178 N HA 0.138 4.877 4.740 -0.001 0.000 0.283 178 N C 0.488 176.030 175.510 0.053 0.000 1.238 178 N CA -0.735 52.343 53.050 0.046 0.000 0.971 178 N CB 0.563 39.079 38.487 0.050 0.000 1.195 178 N HN 0.392 nan 8.380 nan 0.000 0.583 179 E N -0.292 119.942 120.200 0.057 0.000 2.065 179 E HA -0.191 4.159 4.350 -0.001 0.000 0.201 179 E C 1.376 178.032 176.600 0.093 0.000 1.016 179 E CA 2.440 58.876 56.400 0.060 0.000 0.818 179 E CB -0.706 29.033 29.700 0.065 0.000 0.749 179 E HN 0.757 nan 8.360 nan 0.000 0.453 180 T N 1.132 115.769 114.554 0.138 0.000 2.746 180 T HA -0.156 4.193 4.350 -0.001 0.000 0.267 180 T C 1.791 176.643 174.700 0.253 0.000 1.039 180 T CA 1.529 63.782 62.100 0.255 0.000 1.142 180 T CB -0.235 68.746 68.868 0.189 0.000 0.866 180 T HN 0.252 nan 8.240 nan 0.000 0.444 181 E N 1.055 121.342 120.200 0.145 0.000 2.106 181 E HA 0.023 4.373 4.350 -0.001 0.000 0.192 181 E C 2.541 179.195 176.600 0.090 0.000 0.984 181 E CA 0.856 57.326 56.400 0.118 0.000 0.806 181 E CB -0.228 29.516 29.700 0.073 0.000 0.750 181 E HN 0.494 nan 8.360 nan 0.000 0.458 182 A N 1.284 124.138 122.820 0.057 0.000 1.873 182 A HA -0.191 4.129 4.320 -0.001 0.000 0.215 182 A C 2.149 179.716 177.584 -0.030 0.000 1.186 182 A CA 1.519 53.563 52.037 0.012 0.000 0.616 182 A CB -0.474 18.526 19.000 0.001 0.000 0.823 182 A HN 0.281 nan 8.150 nan 0.000 0.442 183 M N -2.297 117.267 119.600 -0.060 0.000 2.175 183 M HA -0.105 4.374 4.480 -0.001 0.000 0.264 183 M C 1.465 177.550 176.300 -0.357 0.000 1.063 183 M CA 1.649 56.789 55.300 -0.268 0.000 1.119 183 M CB -0.060 32.304 32.600 -0.393 0.000 1.377 183 M HN 0.559 nan 8.290 nan 0.000 0.415 184 W N 0.314 121.616 121.300 0.004 0.000 2.998 184 W HA 0.370 5.029 4.660 -0.001 0.000 0.336 184 W C 1.209 177.730 176.519 0.003 0.000 1.112 184 W CA -0.276 57.071 57.345 0.004 0.000 1.682 184 W CB -0.100 29.363 29.460 0.004 0.000 1.065 184 W HN 0.193 nan 8.180 nan 0.000 0.570 185 G N 0.724 109.632 108.800 0.180 0.000 2.621 185 G HA2 0.144 4.103 3.960 -0.001 0.000 0.271 185 G HA3 0.144 4.103 3.960 -0.001 0.000 0.271 185 G C 0.254 175.201 174.900 0.077 0.000 1.236 185 G CA -0.186 44.983 45.100 0.115 0.000 0.958 185 G HN 0.117 nan 8.290 nan 0.000 0.512 186 E N -0.702 119.534 120.200 0.060 0.000 2.340 186 E HA 0.414 4.763 4.350 -0.001 0.000 0.194 186 E C 0.835 177.454 176.600 0.031 0.000 0.996 186 E CA 0.809 57.236 56.400 0.044 0.000 0.869 186 E CB 0.676 30.402 29.700 0.042 0.000 0.835 186 E HN 0.590 nan 8.360 nan 0.000 0.493 187 A N 0.445 123.283 122.820 0.030 0.000 2.604 187 A HA 0.591 4.910 4.320 -0.001 0.000 0.295 187 A C -1.849 175.744 177.584 0.016 0.000 1.067 187 A CA -0.743 51.309 52.037 0.024 0.000 0.683 187 A CB 1.647 20.669 19.000 0.037 0.000 1.281 187 A HN -0.055 nan 8.150 nan 0.000 0.407 188 D N 1.159 121.560 120.400 0.003 0.000 2.764 188 D HA 0.431 5.070 4.640 -0.001 0.000 0.227 188 D C -1.491 174.788 176.300 -0.035 0.000 1.347 188 D CA 0.029 54.020 54.000 -0.014 0.000 0.953 188 D CB 1.232 42.020 40.800 -0.020 0.000 1.476 188 D HN 0.530 nan 8.370 nan 0.000 0.585 189 M N 5.485 125.051 119.600 -0.056 0.000 1.949 189 M HA 0.329 4.808 4.480 -0.001 0.000 0.234 189 M C -2.749 173.440 176.300 -0.184 0.000 0.855 189 M CA -1.619 53.610 55.300 -0.119 0.000 0.800 189 M CB 1.989 34.541 32.600 -0.080 0.000 1.697 189 M HN -0.015 nan 8.290 nan 0.000 0.357 190 P HA 0.244 nan 4.420 nan 0.000 0.271 190 P C -1.070 176.069 177.300 -0.268 0.000 1.226 190 P CA 0.353 63.348 63.100 -0.175 0.000 0.765 190 P CB 0.556 32.177 31.700 -0.131 0.000 0.835 191 I N 2.435 122.878 120.570 -0.211 0.000 2.533 191 I HA 0.605 4.774 4.170 -0.001 0.000 0.290 191 I C -0.153 175.921 176.117 -0.071 0.000 1.056 191 I CA -0.825 60.362 61.300 -0.188 0.000 1.057 191 I CB 2.256 40.148 38.000 -0.181 0.000 1.240 191 I HN 0.288 nan 8.210 nan 0.000 0.423 192 A N 7.311 130.115 122.820 -0.026 0.000 2.401 192 A HA 1.005 5.325 4.320 -0.001 0.000 0.310 192 A C -0.788 176.792 177.584 -0.007 0.000 1.075 192 A CA -0.585 51.438 52.037 -0.023 0.000 0.746 192 A CB 1.767 20.747 19.000 -0.033 0.000 1.277 192 A HN 0.715 nan 8.150 nan 0.000 0.425 193 M N 1.104 120.684 119.600 -0.034 0.000 2.618 193 M HA 0.447 4.926 4.480 -0.001 0.000 0.281 193 M C -0.847 175.398 176.300 -0.091 0.000 1.267 193 M CA -0.234 55.032 55.300 -0.058 0.000 0.845 193 M CB 2.319 34.870 32.600 -0.082 0.000 1.732 193 M HN 0.630 nan 8.290 nan 0.000 0.461 194 M N 2.225 121.765 119.600 -0.099 0.000 2.435 194 M HA 0.220 4.699 4.480 -0.001 0.000 0.344 194 M C -1.956 174.200 176.300 -0.240 0.000 1.329 194 M CA -1.602 53.616 55.300 -0.136 0.000 1.320 194 M CB 0.264 32.826 32.600 -0.063 0.000 1.309 194 M HN 0.231 nan 8.290 nan 0.000 0.451 195 P HA -0.075 nan 4.420 nan 0.000 0.217 195 P C 1.031 178.124 177.300 -0.345 0.000 1.150 195 P CA 1.224 64.022 63.100 -0.502 0.000 0.832 195 P CB 0.260 31.416 31.700 -0.907 0.000 0.787 196 S N -0.773 114.733 115.700 -0.323 0.000 2.447 196 S HA 0.015 4.484 4.470 -0.001 0.000 0.233 196 S C 1.481 176.053 174.600 -0.047 0.000 1.006 196 S CA 0.856 59.017 58.200 -0.065 0.000 0.957 196 S CB -0.722 62.530 63.200 0.085 0.000 0.773 196 S HN 0.156 nan 8.310 nan 0.000 0.507 197 L N 1.627 122.807 121.223 -0.071 0.000 2.607 197 L HA 0.267 4.606 4.340 -0.001 0.000 0.228 197 L C 0.914 177.748 176.870 -0.059 0.000 1.123 197 L CA -0.027 54.785 54.840 -0.047 0.000 0.890 197 L CB -0.725 41.313 42.059 -0.036 0.000 1.103 197 L HN 0.442 nan 8.230 nan 0.000 0.468 198 N N 1.265 119.917 118.700 -0.081 0.000 2.708 198 N HA -0.200 4.539 4.740 -0.001 0.000 0.249 198 N C -0.376 175.087 175.510 -0.078 0.000 1.097 198 N CA 0.249 53.251 53.050 -0.080 0.000 0.710 198 N CB -0.107 38.343 38.487 -0.061 0.000 1.032 198 N HN 0.369 nan 8.380 nan 0.000 0.551 199 Q N 0.728 120.482 119.800 -0.076 0.000 2.316 199 Q HA 0.420 4.759 4.340 -0.001 0.000 0.264 199 Q C -0.321 175.646 176.000 -0.055 0.000 0.987 199 Q CA -0.623 55.143 55.803 -0.063 0.000 0.852 199 Q CB 2.370 31.078 28.738 -0.049 0.000 1.287 199 Q HN 0.164 nan 8.270 nan 0.000 0.448 200 V N 2.481 122.368 119.914 -0.045 0.000 2.465 200 V HA 0.228 4.348 4.120 -0.001 0.000 0.279 200 V C 1.287 177.387 176.094 0.009 0.000 1.045 200 V CA 0.254 62.554 62.300 -0.001 0.000 0.938 200 V CB 1.246 33.087 31.823 0.030 0.000 0.986 200 V HN 1.006 nan 8.190 nan 0.000 0.467 201 T N 2.068 116.635 114.554 0.021 0.000 2.978 201 T HA 0.326 4.675 4.350 -0.001 0.000 0.248 201 T C 0.125 174.843 174.700 0.031 0.000 1.018 201 T CA 0.112 62.221 62.100 0.015 0.000 1.026 201 T CB 0.248 69.116 68.868 0.000 0.000 1.032 201 T HN 0.340 nan 8.240 nan 0.000 0.485 202 L N 0.233 121.487 121.223 0.051 0.000 2.431 202 L HA 0.782 5.122 4.340 -0.001 0.000 0.266 202 L C -2.180 174.767 176.870 0.128 0.000 0.978 202 L CA -1.406 53.467 54.840 0.054 0.000 0.822 202 L CB 2.526 44.581 42.059 -0.007 0.000 1.310 202 L HN 0.248 nan 8.230 nan 0.000 0.409 203 F N 3.705 123.645 119.950 -0.017 0.000 2.787 203 F HA 0.476 5.002 4.527 -0.001 0.000 0.340 203 F C -1.056 174.751 175.800 0.011 0.000 1.232 203 F CA -0.065 57.939 58.000 0.007 0.000 1.051 203 F CB 1.552 40.562 39.000 0.017 0.000 1.330 203 F HN 0.492 nan 8.300 nan 0.000 0.522 204 Q N 5.271 124.998 119.800 -0.123 0.000 2.456 204 Q HA 0.729 5.068 4.340 -0.001 0.000 0.283 204 Q C -1.887 174.059 176.000 -0.090 0.000 1.084 204 Q CA -1.271 54.514 55.803 -0.030 0.000 0.801 204 Q CB 3.779 32.490 28.738 -0.044 0.000 1.434 204 Q HN 0.718 nan 8.270 nan 0.000 0.419 205 L N 1.907 123.129 121.223 -0.002 0.000 2.464 205 L HA 0.581 4.920 4.340 -0.001 0.000 0.266 205 L C -1.937 174.931 176.870 -0.003 0.000 0.965 205 L CA -0.425 54.414 54.840 -0.002 0.000 0.833 205 L CB 1.876 43.970 42.059 0.058 0.000 1.296 205 L HN 0.861 nan 8.230 nan 0.000 0.405 206 N N 3.472 122.163 118.700 -0.014 0.000 2.269 206 N HA 0.950 5.689 4.740 -0.001 0.000 0.304 206 N C -0.120 175.386 175.510 -0.007 0.000 1.072 206 N CA 0.136 53.178 53.050 -0.014 0.000 0.802 206 N CB 2.338 40.809 38.487 -0.026 0.000 1.348 206 N HN 0.999 nan 8.380 nan 0.000 0.484 207 G N 0.179 108.976 108.800 -0.005 0.000 2.418 207 G HA2 0.243 4.202 3.960 -0.001 0.000 0.206 207 G HA3 0.243 4.202 3.960 -0.001 0.000 0.206 207 G C -1.169 173.736 174.900 0.008 0.000 1.202 207 G CA -0.266 44.836 45.100 0.003 0.000 1.061 207 G HN 1.895 nan 8.290 nan 0.000 0.563 208 S N -1.356 114.355 115.700 0.018 0.000 2.533 208 S HA 0.813 5.282 4.470 -0.001 0.000 0.271 208 S C -0.836 173.784 174.600 0.033 0.000 1.143 208 S CA -0.120 58.091 58.200 0.019 0.000 0.891 208 S CB 2.008 65.216 63.200 0.013 0.000 1.105 208 S HN 1.216 nan 8.310 nan 0.000 0.468 209 M N 2.291 121.913 119.600 0.038 0.000 2.465 209 M HA 0.399 4.879 4.480 -0.001 0.000 0.284 209 M C -0.388 175.945 176.300 0.054 0.000 1.212 209 M CA -0.466 54.870 55.300 0.061 0.000 0.910 209 M CB 2.911 35.579 32.600 0.113 0.000 1.725 209 M HN 1.008 nan 8.290 nan 0.000 0.477 210 T N -1.234 113.354 114.554 0.056 0.000 2.860 210 T HA 0.297 4.647 4.350 -0.001 0.000 0.299 210 T C -2.241 172.517 174.700 0.096 0.000 1.045 210 T CA -1.224 60.907 62.100 0.052 0.000 1.071 210 T CB 0.427 69.318 68.868 0.039 0.000 0.985 210 T HN 0.362 nan 8.240 nan 0.000 0.537 211 P HA -0.071 nan 4.420 nan 0.000 0.216 211 P C 1.078 178.490 177.300 0.188 0.000 1.150 211 P CA 0.944 64.149 63.100 0.175 0.000 0.837 211 P CB 0.027 31.793 31.700 0.110 0.000 0.786 212 D N -0.366 120.081 120.400 0.080 0.000 2.097 212 D HA -0.153 4.487 4.640 -0.001 0.000 0.195 212 D C 1.911 178.197 176.300 -0.023 0.000 0.989 212 D CA 1.143 55.150 54.000 0.013 0.000 0.827 212 D CB -0.522 40.278 40.800 0.000 0.000 0.966 212 D HN 0.304 nan 8.370 nan 0.000 0.456 213 E N -0.102 120.111 120.200 0.020 0.000 2.058 213 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 213 E C 1.975 178.581 176.600 0.010 0.000 0.997 213 E CA 0.632 57.037 56.400 0.008 0.000 0.801 213 E CB -0.295 29.429 29.700 0.039 0.000 0.746 213 E HN 0.269 nan 8.360 nan 0.000 0.450 214 F N 1.809 121.725 119.950 -0.056 0.000 2.120 214 F HA -0.239 4.287 4.527 -0.001 0.000 0.300 214 F C 2.121 177.794 175.800 -0.212 0.000 1.095 214 F CA 1.677 59.663 58.000 -0.024 0.000 1.249 214 F CB -0.059 38.980 39.000 0.065 0.000 0.995 214 F HN -0.207 nan 8.300 nan 0.000 0.480 215 R N -0.147 119.931 120.500 -0.704 0.000 2.090 215 R HA -0.093 4.247 4.340 -0.001 0.000 0.228 215 R C 2.364 178.045 176.300 -1.030 0.000 1.110 215 R CA 1.485 56.733 56.100 -1.421 0.000 0.973 215 R CB -0.393 29.455 30.300 -0.754 0.000 0.869 215 R HN 0.451 nan 8.270 nan 0.000 0.440 216 Q N -0.172 119.339 119.800 -0.482 0.000 2.096 216 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 216 Q C 2.124 177.972 176.000 -0.253 0.000 0.982 216 Q CA 1.852 57.481 55.803 -0.289 0.000 0.850 216 Q CB -0.136 28.510 28.738 -0.153 0.000 0.901 216 Q HN 0.359 nan 8.270 nan 0.000 0.422 217 A N 0.892 123.571 122.820 -0.236 0.000 1.897 217 A HA -0.144 4.175 4.320 -0.001 0.000 0.215 217 A C 1.891 179.440 177.584 -0.058 0.000 1.181 217 A CA 1.216 53.188 52.037 -0.107 0.000 0.620 217 A CB -0.903 18.076 19.000 -0.036 0.000 0.821 217 A HN 0.599 nan 8.150 nan 0.000 0.443 218 F N 0.307 120.162 119.950 -0.158 0.000 2.259 218 F HA -0.042 4.485 4.527 -0.001 0.000 0.298 218 F C 1.649 177.397 175.800 -0.086 0.000 1.088 218 F CA 1.131 59.056 58.000 -0.125 0.000 1.358 218 F CB -0.434 38.473 39.000 -0.156 0.000 1.040 218 F HN 0.287 nan 8.300 nan 0.000 0.505 219 D N 1.336 121.808 120.400 0.121 0.000 2.117 219 D HA -0.231 4.409 4.640 -0.001 0.000 0.197 219 D C 2.053 178.389 176.300 0.059 0.000 0.987 219 D CA 1.351 55.416 54.000 0.109 0.000 0.829 219 D CB -0.129 40.639 40.800 -0.053 0.000 0.961 219 D HN 0.301 nan 8.370 nan 0.000 0.460 220 L N 0.366 121.597 121.223 0.013 0.000 2.093 220 L HA 0.139 4.478 4.340 -0.001 0.000 0.208 220 L C 2.198 179.087 176.870 0.032 0.000 1.085 220 L CA 1.796 56.645 54.840 0.014 0.000 0.755 220 L CB -1.065 40.990 42.059 -0.006 0.000 0.904 220 L HN 0.128 nan 8.230 nan 0.000 0.435 221 A N -0.935 121.912 122.820 0.045 0.000 1.892 221 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 221 A C 2.302 179.911 177.584 0.042 0.000 1.188 221 A CA 2.295 54.356 52.037 0.040 0.000 0.631 221 A CB -1.246 17.780 19.000 0.043 0.000 0.822 221 A HN 0.289 nan 8.150 nan 0.000 0.447 222 V N 0.061 120.010 119.914 0.060 0.000 2.392 222 V HA -0.306 3.813 4.120 -0.001 0.000 0.249 222 V C 2.481 178.596 176.094 0.035 0.000 1.059 222 V CA 2.455 64.780 62.300 0.040 0.000 1.051 222 V CB -0.683 31.172 31.823 0.052 0.000 0.658 222 V HN 0.580 nan 8.190 nan 0.000 0.455 223 K N 0.045 120.469 120.400 0.040 0.000 2.026 223 K HA -0.118 4.201 4.320 -0.001 0.000 0.208 223 K C 2.279 178.905 176.600 0.044 0.000 1.048 223 K CA 1.551 57.862 56.287 0.039 0.000 0.929 223 K CB -0.702 31.818 32.500 0.033 0.000 0.713 223 K HN 0.551 nan 8.250 nan 0.000 0.439 224 G N 1.500 110.324 108.800 0.042 0.000 2.421 224 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.216 224 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.216 224 G C 1.538 176.475 174.900 0.061 0.000 1.171 224 G CA 0.639 45.768 45.100 0.048 0.000 0.775 224 G HN 0.131 nan 8.290 nan 0.000 0.543 225 I N 1.162 121.760 120.570 0.048 0.000 2.208 225 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 225 I C 2.442 178.610 176.117 0.085 0.000 1.097 225 I CA 1.045 62.374 61.300 0.048 0.000 1.363 225 I CB -0.173 37.831 38.000 0.007 0.000 1.051 225 I HN 0.103 nan 8.210 nan 0.000 0.413 226 N N 0.821 119.567 118.700 0.076 0.000 2.188 226 N HA -0.089 4.651 4.740 -0.001 0.000 0.184 226 N C 1.863 177.468 175.510 0.157 0.000 1.018 226 N CA 1.214 54.340 53.050 0.127 0.000 0.858 226 N CB -0.283 38.257 38.487 0.089 0.000 0.989 226 N HN 0.360 nan 8.380 nan 0.000 0.426 227 I N 0.903 121.539 120.570 0.110 0.000 2.179 227 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 227 I C 1.916 178.105 176.117 0.120 0.000 1.088 227 I CA 0.984 62.343 61.300 0.097 0.000 1.357 227 I CB -0.184 37.860 38.000 0.073 0.000 1.051 227 I HN 0.021 nan 8.210 nan 0.000 0.409 228 I N -0.578 120.079 120.570 0.145 0.000 2.179 228 I HA -0.343 3.826 4.170 -0.001 0.000 0.242 228 I C 2.565 178.819 176.117 0.228 0.000 1.088 228 I CA 1.422 62.834 61.300 0.187 0.000 1.357 228 I CB -0.544 37.575 38.000 0.199 0.000 1.051 228 I HN 0.181 nan 8.210 nan 0.000 0.409 229 Y N 2.084 122.431 120.300 0.078 0.000 2.114 229 Y HA -0.377 4.172 4.550 -0.002 0.000 0.282 229 Y C 2.414 178.349 175.900 0.058 0.000 1.165 229 Y CA 2.137 60.277 58.100 0.067 0.000 1.148 229 Y CB -0.698 37.790 38.460 0.048 0.000 0.972 229 Y HN 0.269 nan 8.280 nan 0.000 0.504 230 N N -0.109 118.633 118.700 0.069 0.000 2.166 230 N HA -0.174 4.566 4.740 -0.001 0.000 0.186 230 N C 1.690 177.177 175.510 -0.040 0.000 1.019 230 N CA 1.786 54.812 53.050 -0.041 0.000 0.856 230 N CB -0.451 38.048 38.487 0.019 0.000 0.993 230 N HN 0.477 nan 8.380 nan 0.000 0.426 231 L N 0.022 121.253 121.223 0.013 0.000 2.109 231 L HA -0.048 4.292 4.340 -0.001 0.000 0.207 231 L C 2.170 179.031 176.870 -0.015 0.000 1.086 231 L CA 0.985 55.823 54.840 -0.003 0.000 0.760 231 L CB -0.439 41.627 42.059 0.012 0.000 0.910 231 L HN 0.274 nan 8.230 nan 0.000 0.437 232 E N 0.261 120.478 120.200 0.028 0.000 2.051 232 E HA -0.223 4.126 4.350 -0.001 0.000 0.192 232 E C 2.331 178.907 176.600 -0.039 0.000 0.991 232 E CA 1.143 57.567 56.400 0.039 0.000 0.799 232 E CB -0.074 29.703 29.700 0.129 0.000 0.748 232 E HN 0.402 nan 8.360 nan 0.000 0.449 233 R N 0.401 120.819 120.500 -0.138 0.000 2.083 233 R HA -0.177 4.163 4.340 -0.001 0.000 0.237 233 R C 2.669 178.923 176.300 -0.078 0.000 1.137 233 R CA 1.931 57.935 56.100 -0.160 0.000 0.951 233 R CB -0.510 29.621 30.300 -0.282 0.000 0.851 233 R HN 0.280 nan 8.270 nan 0.000 0.434 234 E N 0.794 120.954 120.200 -0.066 0.000 2.208 234 E HA 0.008 4.358 4.350 -0.001 0.000 0.193 234 E C 1.888 178.471 176.600 -0.029 0.000 0.988 234 E CA 1.059 57.435 56.400 -0.039 0.000 0.828 234 E CB -0.435 29.243 29.700 -0.036 0.000 0.763 234 E HN 0.527 nan 8.360 nan 0.000 0.478 235 A N 0.210 123.008 122.820 -0.036 0.000 1.873 235 A HA 0.098 4.417 4.320 -0.001 0.000 0.215 235 A C 2.305 179.879 177.584 -0.016 0.000 1.186 235 A CA 1.500 53.514 52.037 -0.040 0.000 0.616 235 A CB -0.250 18.714 19.000 -0.060 0.000 0.823 235 A HN 0.409 nan 8.150 nan 0.000 0.442 236 L N -0.084 121.143 121.223 0.006 0.000 2.131 236 L HA -0.090 4.250 4.340 -0.001 0.000 0.210 236 L C 2.199 179.127 176.870 0.097 0.000 1.092 236 L CA 1.802 56.670 54.840 0.046 0.000 0.759 236 L CB -0.743 41.344 42.059 0.046 0.000 0.903 236 L HN 0.370 nan 8.230 nan 0.000 0.435 237 K N -1.015 119.426 120.400 0.069 0.000 2.366 237 K HA -0.033 4.286 4.320 -0.001 0.000 0.198 237 K C 2.142 178.800 176.600 0.098 0.000 1.044 237 K CA 0.949 57.304 56.287 0.113 0.000 0.973 237 K CB 0.058 32.588 32.500 0.049 0.000 0.767 237 K HN 0.407 nan 8.250 nan 0.000 0.475 238 S N 2.240 117.952 115.700 0.021 0.000 2.370 238 S HA -0.238 4.231 4.470 -0.001 0.000 0.226 238 S C 1.885 176.445 174.600 -0.066 0.000 1.033 238 S CA 1.554 59.741 58.200 -0.021 0.000 1.011 238 S CB -0.379 62.796 63.200 -0.042 0.000 0.852 238 S HN 0.410 nan 8.310 nan 0.000 0.457 239 K N 0.327 120.628 120.400 -0.165 0.000 2.486 239 K HA 0.010 4.329 4.320 -0.001 0.000 0.194 239 K C 1.062 177.410 176.600 -0.419 0.000 1.033 239 K CA 0.774 56.872 56.287 -0.316 0.000 1.004 239 K CB -0.355 31.886 32.500 -0.432 0.000 0.798 239 K HN 0.540 nan 8.250 nan 0.000 0.495 240 Y N 0.607 120.899 120.300 -0.013 0.000 2.481 240 Y HA 0.224 4.774 4.550 0.001 0.000 0.258 240 Y C 1.471 177.364 175.900 -0.011 0.000 1.103 240 Y CA -0.228 57.865 58.100 -0.011 0.000 1.287 240 Y CB 0.427 38.881 38.460 -0.010 0.000 1.108 240 Y HN 0.020 nan 8.280 nan 0.000 0.529 241 V N 0.000 119.970 119.914 0.093 0.000 2.409 241 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 241 V CA 0.000 62.327 62.300 0.046 0.000 1.235 241 V CB 0.000 31.842 31.823 0.031 0.000 1.184 241 V HN 0.000 nan 8.190 nan 0.000 0.556