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 3ox6_1_E DATA FIRST_RESID 15 DATA SEQUENCE MDRSLRPEEI EELREAFREF DKDKXXYINC RDLGNCMRTM GYMPTEMELI DATA SEQUENCE ELSQQINMNL GGHVDFDDFV ELMGPKLLAE TADMIXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXGH QVGHRDIEEI IRDVDLNGDG RVDFEEFVRM DATA SEQUENCE MSR 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.278 176.300 -0.037 0.000 1.140 15 M CA 0.000 55.267 55.300 -0.054 0.000 0.988 15 M CB 0.000 32.561 32.600 -0.065 0.000 1.302 16 D N 1.817 122.198 120.400 -0.032 0.000 2.133 16 D HA -0.107 4.534 4.640 0.001 0.000 0.195 16 D C 0.630 176.926 176.300 -0.007 0.000 0.997 16 D CA 2.478 56.466 54.000 -0.019 0.000 0.840 16 D CB -0.027 40.761 40.800 -0.019 0.000 0.947 16 D HN 0.623 nan 8.370 nan 0.000 0.452 17 R N -3.003 117.491 120.500 -0.010 0.000 2.752 17 R HA 0.571 4.911 4.340 0.001 0.000 0.271 17 R C -0.895 175.402 176.300 -0.006 0.000 1.026 17 R CA -0.501 55.601 56.100 0.003 0.000 0.901 17 R CB 1.008 31.314 30.300 0.011 0.000 1.243 17 R HN 0.004 nan 8.270 nan 0.000 0.463 18 S N 0.567 116.269 115.700 0.004 0.000 2.568 18 S HA 0.175 4.646 4.470 0.001 0.000 0.282 18 S C 0.126 174.725 174.600 -0.002 0.000 1.338 18 S CA -0.415 57.784 58.200 -0.001 0.000 1.045 18 S CB 0.176 63.382 63.200 0.010 0.000 0.873 18 S HN 0.297 nan 8.310 nan 0.000 0.516 19 L N 3.470 124.689 121.223 -0.007 0.000 2.326 19 L HA 0.372 4.713 4.340 0.001 0.000 0.278 19 L C 0.817 177.698 176.870 0.017 0.000 1.092 19 L CA -0.301 54.540 54.840 0.001 0.000 0.810 19 L CB 0.526 42.580 42.059 -0.009 0.000 1.153 19 L HN 0.527 nan 8.230 nan 0.000 0.439 20 R N 3.379 123.894 120.500 0.025 0.000 2.528 20 R HA 0.247 4.587 4.340 0.001 0.000 0.271 20 R C -1.613 174.712 176.300 0.043 0.000 1.056 20 R CA -1.707 54.412 56.100 0.032 0.000 1.117 20 R CB 0.499 30.819 30.300 0.032 0.000 1.085 20 R HN 0.345 nan 8.270 nan 0.000 0.530 21 P HA -0.139 nan 4.420 nan 0.000 0.218 21 P C 0.380 177.713 177.300 0.055 0.000 1.148 21 P CA 1.177 64.307 63.100 0.050 0.000 0.822 21 P CB 0.274 31.998 31.700 0.040 0.000 0.784 22 E N 0.115 120.345 120.200 0.050 0.000 2.187 22 E HA -0.215 4.136 4.350 0.001 0.000 0.199 22 E C 1.832 178.471 176.600 0.065 0.000 1.004 22 E CA 1.480 57.912 56.400 0.053 0.000 0.813 22 E CB -0.635 29.095 29.700 0.050 0.000 0.736 22 E HN 0.510 nan 8.360 nan 0.000 0.468 23 E N -0.590 119.650 120.200 0.067 0.000 2.127 23 E HA 0.082 4.433 4.350 0.001 0.000 0.191 23 E C 2.062 178.725 176.600 0.106 0.000 0.964 23 E CA 0.198 56.642 56.400 0.074 0.000 0.832 23 E CB -0.001 29.730 29.700 0.051 0.000 0.790 23 E HN 0.176 nan 8.360 nan 0.000 0.465 24 I N 1.687 122.325 120.570 0.114 0.000 2.335 24 I HA -0.276 3.894 4.170 0.001 0.000 0.251 24 I C 2.474 178.723 176.117 0.220 0.000 1.129 24 I CA 1.159 62.574 61.300 0.190 0.000 1.402 24 I CB -0.036 38.069 38.000 0.175 0.000 1.069 24 I HN 0.100 nan 8.210 nan 0.000 0.424 25 E N 1.368 121.647 120.200 0.132 0.000 2.051 25 E HA -0.267 4.084 4.350 0.001 0.000 0.192 25 E C 2.069 178.738 176.600 0.115 0.000 0.991 25 E CA 1.733 58.191 56.400 0.095 0.000 0.799 25 E CB -0.097 29.641 29.700 0.063 0.000 0.748 25 E HN 0.611 nan 8.360 nan 0.000 0.449 26 E N 0.419 120.695 120.200 0.127 0.000 2.204 26 E HA -0.190 4.161 4.350 0.001 0.000 0.194 26 E C 2.242 178.975 176.600 0.222 0.000 0.989 26 E CA 0.938 57.424 56.400 0.142 0.000 0.824 26 E CB -0.395 29.378 29.700 0.122 0.000 0.756 26 E HN 0.333 nan 8.360 nan 0.000 0.477 27 L N 0.706 122.105 121.223 0.293 0.000 2.083 27 L HA -0.125 4.216 4.340 0.001 0.000 0.209 27 L C 2.991 180.191 176.870 0.550 0.000 1.083 27 L CA 1.461 56.608 54.840 0.512 0.000 0.752 27 L CB -0.414 41.926 42.059 0.468 0.000 0.899 27 L HN 0.112 nan 8.230 nan 0.000 0.433 28 R N 0.281 120.978 120.500 0.328 0.000 2.148 28 R HA -0.141 4.199 4.340 0.001 0.000 0.227 28 R C 2.077 178.391 176.300 0.023 0.000 1.103 28 R CA 1.060 57.154 56.100 -0.010 0.000 0.983 28 R CB 0.035 30.156 30.300 -0.299 0.000 0.874 28 R HN 0.423 nan 8.270 nan 0.000 0.451 29 E N -0.143 120.099 120.200 0.070 0.000 2.077 29 E HA -0.184 4.166 4.350 0.001 0.000 0.193 29 E C 1.873 178.514 176.600 0.068 0.000 0.989 29 E CA 1.285 57.718 56.400 0.055 0.000 0.800 29 E CB -0.067 29.676 29.700 0.072 0.000 0.746 29 E HN 0.437 nan 8.360 nan 0.000 0.452 30 A N 0.832 123.739 122.820 0.145 0.000 1.930 30 A HA -0.101 4.219 4.320 0.001 0.000 0.215 30 A C 1.928 179.481 177.584 -0.051 0.000 1.176 30 A CA 0.539 52.693 52.037 0.195 0.000 0.632 30 A CB -0.662 18.611 19.000 0.455 0.000 0.819 30 A HN 0.335 nan 8.150 nan 0.000 0.445 31 F N 1.120 120.693 119.950 -0.628 0.000 2.126 31 F HA -0.216 4.312 4.527 0.001 0.000 0.299 31 F C 2.805 178.449 175.800 -0.259 0.000 1.096 31 F CA 2.209 59.638 58.000 -0.952 0.000 1.255 31 F CB -0.070 38.495 39.000 -0.725 0.000 0.997 31 F HN 0.291 nan 8.300 nan 0.000 0.479 32 R N 0.576 120.918 120.500 -0.264 0.000 2.115 32 R HA -0.124 4.216 4.340 0.001 0.000 0.226 32 R C 2.020 178.222 176.300 -0.162 0.000 1.100 32 R CA 1.637 57.579 56.100 -0.262 0.000 0.980 32 R CB -1.501 28.711 30.300 -0.145 0.000 0.875 32 R HN 0.640 nan 8.270 nan 0.000 0.445 33 E N -0.969 119.194 120.200 -0.061 0.000 2.072 33 E HA -0.114 4.237 4.350 0.001 0.000 0.190 33 E C 1.861 178.469 176.600 0.013 0.000 0.982 33 E CA 1.098 57.494 56.400 -0.006 0.000 0.803 33 E CB -0.241 29.492 29.700 0.055 0.000 0.755 33 E HN 0.585 nan 8.360 nan 0.000 0.453 34 F N 2.022 121.906 119.950 -0.110 0.000 2.091 34 F HA -0.256 4.271 4.527 0.001 0.000 0.299 34 F C 2.160 177.875 175.800 -0.141 0.000 1.103 34 F CA 2.824 60.787 58.000 -0.061 0.000 1.228 34 F CB -0.782 38.224 39.000 0.010 0.000 0.984 34 F HN 0.161 nan 8.300 nan 0.000 0.477 35 D N -0.211 120.071 120.400 -0.198 0.000 2.277 35 D HA -0.008 4.632 4.640 0.001 0.000 0.208 35 D C 2.130 178.268 176.300 -0.269 0.000 0.962 35 D CA 1.487 55.289 54.000 -0.330 0.000 0.865 35 D CB -0.821 39.654 40.800 -0.540 0.000 0.939 35 D HN 0.486 nan 8.370 nan 0.000 0.510 36 K N -0.076 120.196 120.400 -0.214 0.000 2.031 36 K HA 0.088 4.409 4.320 0.001 0.000 0.205 36 K C 2.262 178.775 176.600 -0.146 0.000 1.049 36 K CA 1.831 58.027 56.287 -0.152 0.000 0.939 36 K CB -1.606 30.827 32.500 -0.112 0.000 0.717 36 K HN 0.600 nan 8.250 nan 0.000 0.438 37 D N 0.326 120.630 120.400 -0.160 0.000 2.269 37 D HA 0.184 4.825 4.640 0.001 0.000 0.208 37 D C 1.592 177.765 176.300 -0.213 0.000 0.963 37 D CA 1.501 55.410 54.000 -0.152 0.000 0.864 37 D CB -0.565 40.169 40.800 -0.110 0.000 0.936 37 D HN 0.843 nan 8.370 nan 0.000 0.505 42 I N 3.629 124.155 120.570 -0.073 0.000 2.529 42 I HA 0.328 4.498 4.170 0.001 0.000 0.284 42 I C 0.235 176.342 176.117 -0.016 0.000 1.082 42 I CA -0.311 60.934 61.300 -0.091 0.000 1.406 42 I CB 1.166 39.096 38.000 -0.117 0.000 1.405 42 I HN 0.791 nan 8.210 nan 0.000 0.548 43 N N 5.110 123.798 118.700 -0.019 0.000 2.530 43 N HA 0.027 4.768 4.740 0.001 0.000 0.273 43 N C 0.788 176.322 175.510 0.039 0.000 1.173 43 N CA -0.127 52.927 53.050 0.008 0.000 0.967 43 N CB 1.055 39.541 38.487 -0.002 0.000 1.109 43 N HN 0.791 nan 8.380 nan 0.000 0.453 44 C N 2.421 121.746 119.300 0.043 0.000 2.413 44 C HA -0.075 4.386 4.460 0.001 0.000 0.276 44 C C 2.716 177.743 174.990 0.061 0.000 1.248 44 C CA 0.533 59.585 59.018 0.057 0.000 1.742 44 C CB -0.764 27.003 27.740 0.046 0.000 2.017 44 C HN 0.763 nan 8.230 nan 0.000 0.481 45 R N 1.007 121.534 120.500 0.046 0.000 2.088 45 R HA -0.141 4.200 4.340 0.001 0.000 0.232 45 R C 2.163 178.498 176.300 0.058 0.000 1.136 45 R CA 2.537 58.664 56.100 0.046 0.000 0.926 45 R CB -0.976 29.342 30.300 0.030 0.000 0.837 45 R HN 0.630 nan 8.270 nan 0.000 0.429 46 D N 0.911 121.339 120.400 0.046 0.000 2.172 46 D HA -0.211 4.429 4.640 0.001 0.000 0.196 46 D C 1.819 178.187 176.300 0.113 0.000 0.999 46 D CA 1.597 55.628 54.000 0.051 0.000 0.856 46 D CB -0.466 40.336 40.800 0.002 0.000 0.934 46 D HN 0.213 nan 8.370 nan 0.000 0.453 47 L N 0.520 121.823 121.223 0.134 0.000 2.044 47 L HA 0.249 4.589 4.340 0.001 0.000 0.205 47 L C 2.928 179.912 176.870 0.190 0.000 1.075 47 L CA 2.320 57.290 54.840 0.216 0.000 0.747 47 L CB -0.784 41.397 42.059 0.204 0.000 0.903 47 L HN 0.237 nan 8.230 nan 0.000 0.435 48 G N -0.894 107.989 108.800 0.137 0.000 2.422 48 G HA2 -0.285 3.676 3.960 0.001 0.000 0.218 48 G HA3 -0.285 3.676 3.960 0.001 0.000 0.218 48 G C 1.402 176.380 174.900 0.130 0.000 1.146 48 G CA 0.781 45.957 45.100 0.127 0.000 0.769 48 G HN 0.418 nan 8.290 nan 0.000 0.547 49 N N -0.059 118.712 118.700 0.119 0.000 2.188 49 N HA -0.070 4.670 4.740 0.001 0.000 0.184 49 N C 2.114 177.708 175.510 0.139 0.000 1.018 49 N CA 0.872 53.987 53.050 0.109 0.000 0.858 49 N CB -0.526 38.011 38.487 0.083 0.000 0.989 49 N HN 0.290 nan 8.380 nan 0.000 0.426 50 C N 0.682 120.094 119.300 0.186 0.000 2.453 50 C HA 0.020 4.481 4.460 0.001 0.000 0.277 50 C C 2.618 177.754 174.990 0.244 0.000 1.262 50 C CA 0.470 59.633 59.018 0.242 0.000 1.718 50 C CB -0.929 27.032 27.740 0.367 0.000 2.031 50 C HN 0.469 nan 8.230 nan 0.000 0.480 51 M N 0.220 119.953 119.600 0.223 0.000 2.279 51 M HA -0.141 4.340 4.480 0.001 0.000 0.264 51 M C 2.220 178.644 176.300 0.207 0.000 1.062 51 M CA 1.524 56.940 55.300 0.192 0.000 1.099 51 M CB -0.573 32.131 32.600 0.174 0.000 1.394 51 M HN 0.322 nan 8.290 nan 0.000 0.426 52 R N -0.119 120.485 120.500 0.174 0.000 2.120 52 R HA -0.073 4.267 4.340 0.001 0.000 0.234 52 R C 2.167 178.543 176.300 0.127 0.000 1.123 52 R CA 1.629 57.811 56.100 0.137 0.000 0.975 52 R CB -0.592 29.767 30.300 0.099 0.000 0.866 52 R HN 0.350 nan 8.270 nan 0.000 0.446 53 T N 1.548 116.184 114.554 0.136 0.000 2.833 53 T HA -0.134 4.216 4.350 0.001 0.000 0.269 53 T C 1.535 176.314 174.700 0.131 0.000 1.054 53 T CA 1.522 63.697 62.100 0.124 0.000 1.135 53 T CB -0.056 68.891 68.868 0.133 0.000 0.869 53 T HN 0.381 nan 8.240 nan 0.000 0.466 54 M N -0.080 119.614 119.600 0.156 0.000 2.505 54 M HA 0.546 5.027 4.480 0.001 0.000 0.230 54 M C 1.203 177.587 176.300 0.140 0.000 1.153 54 M CA 0.063 55.450 55.300 0.146 0.000 0.997 54 M CB 0.110 32.803 32.600 0.154 0.000 1.606 54 M HN 0.120 nan 8.290 nan 0.000 0.481 55 G N 1.028 109.912 108.800 0.140 0.000 2.149 55 G HA2 -0.309 3.652 3.960 0.001 0.000 0.235 55 G HA3 -0.309 3.652 3.960 0.001 0.000 0.235 55 G C -0.684 174.310 174.900 0.156 0.000 1.018 55 G CA -0.120 45.053 45.100 0.123 0.000 0.728 55 G HN 0.690 nan 8.290 nan 0.000 0.508 56 Y N 0.159 120.479 120.300 0.032 0.000 2.409 56 Y HA 0.759 5.310 4.550 0.001 0.000 0.343 56 Y C -0.173 175.739 175.900 0.020 0.000 0.973 56 Y CA -1.642 56.469 58.100 0.018 0.000 1.064 56 Y CB 1.369 39.833 38.460 0.006 0.000 1.207 56 Y HN 0.080 nan 8.280 nan 0.000 0.452 57 M N 8.896 128.171 119.600 -0.541 0.000 2.047 57 M HA 0.351 4.831 4.480 0.001 0.000 0.342 57 M C -2.684 173.355 176.300 -0.434 0.000 1.058 57 M CA -2.555 52.549 55.300 -0.327 0.000 0.991 57 M CB 0.699 33.167 32.600 -0.220 0.000 1.474 57 M HN 0.468 nan 8.290 nan 0.000 0.419 58 P HA 0.375 nan 4.420 nan 0.000 0.282 58 P C -0.343 176.966 177.300 0.015 0.000 1.259 58 P CA -0.252 62.892 63.100 0.073 0.000 0.826 58 P CB 0.476 32.315 31.700 0.231 0.000 1.064 59 T N -2.418 112.159 114.554 0.038 0.000 2.849 59 T HA 0.120 4.470 4.350 0.001 0.000 0.284 59 T C 1.221 175.944 174.700 0.038 0.000 1.004 59 T CA -0.181 61.933 62.100 0.023 0.000 1.021 59 T CB 0.788 69.668 68.868 0.019 0.000 1.013 59 T HN 0.363 nan 8.240 nan 0.000 0.527 60 E N 0.662 120.878 120.200 0.026 0.000 2.118 60 E HA -0.170 4.181 4.350 0.001 0.000 0.195 60 E C 1.888 178.508 176.600 0.033 0.000 0.992 60 E CA 1.464 57.882 56.400 0.030 0.000 0.804 60 E CB -0.473 29.240 29.700 0.021 0.000 0.741 60 E HN 0.720 nan 8.360 nan 0.000 0.458 61 M N 0.511 120.127 119.600 0.028 0.000 2.159 61 M HA -0.087 4.394 4.480 0.001 0.000 0.263 61 M C 1.839 178.159 176.300 0.033 0.000 1.063 61 M CA 1.730 57.046 55.300 0.026 0.000 1.110 61 M CB -0.159 32.453 32.600 0.020 0.000 1.374 61 M HN 0.158 nan 8.290 nan 0.000 0.411 62 E N -0.573 119.654 120.200 0.045 0.000 2.051 62 E HA -0.195 4.155 4.350 0.001 0.000 0.192 62 E C 1.817 178.449 176.600 0.054 0.000 0.991 62 E CA 1.206 57.638 56.400 0.055 0.000 0.799 62 E CB -0.146 29.611 29.700 0.095 0.000 0.748 62 E HN 0.306 nan 8.360 nan 0.000 0.449 63 L N 0.806 122.067 121.223 0.063 0.000 2.012 63 L HA -0.207 4.134 4.340 0.001 0.000 0.210 63 L C 2.254 179.156 176.870 0.054 0.000 1.073 63 L CA 1.525 56.404 54.840 0.066 0.000 0.748 63 L CB -0.999 41.100 42.059 0.067 0.000 0.891 63 L HN 0.240 nan 8.230 nan 0.000 0.431 64 I N -0.420 120.175 120.570 0.042 0.000 2.118 64 I HA -0.350 3.821 4.170 0.001 0.000 0.241 64 I C 2.389 178.527 176.117 0.034 0.000 1.070 64 I CA 1.483 62.804 61.300 0.035 0.000 1.327 64 I CB -0.354 37.663 38.000 0.027 0.000 1.034 64 I HN 0.342 nan 8.210 nan 0.000 0.405 65 E N 0.656 120.873 120.200 0.029 0.000 2.077 65 E HA -0.185 4.166 4.350 0.001 0.000 0.193 65 E C 2.332 178.946 176.600 0.023 0.000 0.989 65 E CA 1.074 57.486 56.400 0.021 0.000 0.800 65 E CB -0.112 29.596 29.700 0.013 0.000 0.746 65 E HN 0.458 nan 8.360 nan 0.000 0.452 66 L N 0.932 122.172 121.223 0.029 0.000 2.027 66 L HA -0.172 4.169 4.340 0.001 0.000 0.206 66 L C 2.752 179.662 176.870 0.066 0.000 1.074 66 L CA 1.392 56.251 54.840 0.030 0.000 0.745 66 L CB -0.470 41.605 42.059 0.027 0.000 0.898 66 L HN 0.211 nan 8.230 nan 0.000 0.433 67 S N -1.180 114.568 115.700 0.080 0.000 2.399 67 S HA -0.220 4.250 4.470 0.001 0.000 0.231 67 S C 1.924 176.567 174.600 0.073 0.000 1.022 67 S CA 0.825 59.082 58.200 0.095 0.000 0.983 67 S CB -0.290 62.959 63.200 0.082 0.000 0.803 67 S HN 0.381 nan 8.310 nan 0.000 0.480 68 Q N 0.834 120.665 119.800 0.052 0.000 2.119 68 Q HA -0.003 4.338 4.340 0.001 0.000 0.201 68 Q C 2.479 178.504 176.000 0.041 0.000 0.972 68 Q CA 1.192 57.019 55.803 0.040 0.000 0.847 68 Q CB -0.506 28.250 28.738 0.029 0.000 0.903 68 Q HN 0.661 nan 8.270 nan 0.000 0.433 69 Q N 0.201 120.025 119.800 0.040 0.000 2.050 69 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 69 Q C 2.275 178.313 176.000 0.063 0.000 0.980 69 Q CA 1.027 56.852 55.803 0.037 0.000 0.840 69 Q CB -0.188 28.560 28.738 0.017 0.000 0.898 69 Q HN 0.425 nan 8.270 nan 0.000 0.424 70 I N 0.656 121.285 120.570 0.098 0.000 2.133 70 I HA -0.306 3.865 4.170 0.001 0.000 0.238 70 I C 1.802 177.992 176.117 0.121 0.000 1.074 70 I CA 1.393 62.789 61.300 0.160 0.000 1.342 70 I CB -0.368 37.790 38.000 0.263 0.000 1.053 70 I HN 0.235 nan 8.210 nan 0.000 0.404 71 N N -0.153 118.600 118.700 0.089 0.000 2.171 71 N HA -0.087 4.654 4.740 0.001 0.000 0.184 71 N C 1.743 177.281 175.510 0.047 0.000 1.021 71 N CA 1.083 54.169 53.050 0.060 0.000 0.854 71 N CB 0.044 38.558 38.487 0.045 0.000 0.994 71 N HN 0.212 nan 8.380 nan 0.000 0.426 72 M N 0.216 119.842 119.600 0.043 0.000 2.553 72 M HA 0.119 4.600 4.480 0.001 0.000 0.255 72 M C 1.342 177.661 176.300 0.032 0.000 1.181 72 M CA 1.081 56.400 55.300 0.032 0.000 1.210 72 M CB -1.339 31.277 32.600 0.026 0.000 1.280 72 M HN -0.012 nan 8.290 nan 0.000 0.495 73 N N 1.160 119.879 118.700 0.033 0.000 2.084 73 N HA -0.049 4.691 4.740 0.001 0.000 0.190 73 N C 1.679 177.210 175.510 0.035 0.000 1.030 73 N CA 1.202 54.269 53.050 0.028 0.000 0.849 73 N CB -0.353 38.147 38.487 0.022 0.000 1.012 73 N HN 0.195 nan 8.380 nan 0.000 0.423 74 L N -0.583 120.670 121.223 0.050 0.000 2.591 74 L HA 0.249 4.590 4.340 0.001 0.000 0.228 74 L C 0.890 177.799 176.870 0.065 0.000 1.133 74 L CA -0.014 54.864 54.840 0.063 0.000 0.880 74 L CB -0.280 41.834 42.059 0.090 0.000 1.033 74 L HN 0.261 nan 8.230 nan 0.000 0.450 75 G N 0.283 109.116 108.800 0.055 0.000 2.341 75 G HA2 -0.271 3.689 3.960 0.001 0.000 0.292 75 G HA3 -0.271 3.689 3.960 0.001 0.000 0.292 75 G C 1.100 176.034 174.900 0.056 0.000 1.021 75 G CA 0.433 45.562 45.100 0.047 0.000 0.905 75 G HN 0.653 nan 8.290 nan 0.000 0.508 76 G N -2.300 106.545 108.800 0.076 0.000 2.200 76 G HA2 0.120 4.080 3.960 0.001 0.000 0.268 76 G HA3 0.120 4.080 3.960 0.001 0.000 0.268 76 G C 0.651 175.619 174.900 0.113 0.000 0.986 76 G CA 1.938 47.091 45.100 0.089 0.000 0.677 76 G HN 2.621 nan 8.290 nan 0.000 0.532 77 H N -1.146 117.991 119.070 0.112 0.000 2.934 77 H HA 0.678 5.235 4.556 0.001 0.000 0.273 77 H C -0.141 175.294 175.328 0.178 0.000 1.121 77 H CA 0.075 56.198 56.048 0.125 0.000 1.451 77 H CB 0.936 nan 29.762 nan 0.000 1.469 77 H HN 0.963 nan 8.280 nan 0.000 0.476 78 V N 5.318 125.386 119.914 0.257 0.000 2.524 78 V HA 0.340 4.461 4.120 0.001 0.000 0.297 78 V C -0.743 175.610 176.094 0.431 0.000 1.035 78 V CA -1.055 61.460 62.300 0.359 0.000 0.867 78 V CB 1.412 33.596 31.823 0.600 0.000 1.004 78 V HN 1.110 nan 8.190 nan 0.000 0.426 79 D N 2.826 123.399 120.400 0.288 0.000 2.494 79 D HA 0.301 4.941 4.640 0.001 0.000 0.259 79 D C 0.951 177.179 176.300 -0.120 0.000 1.109 79 D CA -0.974 53.189 54.000 0.272 0.000 1.040 79 D CB 1.058 41.955 40.800 0.162 0.000 1.175 79 D HN 0.220 nan 8.370 nan 0.000 0.584 80 F N 0.476 120.008 119.950 -0.696 0.000 2.161 80 F HA -0.146 4.381 4.527 0.001 0.000 0.300 80 F C 1.604 177.140 175.800 -0.440 0.000 1.089 80 F CA 1.440 58.778 58.000 -1.105 0.000 1.282 80 F CB -0.230 38.313 39.000 -0.760 0.000 1.010 80 F HN 0.235 nan 8.300 nan 0.000 0.485 81 D N 0.190 120.423 120.400 -0.279 0.000 2.144 81 D HA -0.150 4.490 4.640 0.001 0.000 0.200 81 D C 1.754 177.916 176.300 -0.230 0.000 0.978 81 D CA 1.368 55.209 54.000 -0.265 0.000 0.833 81 D CB -0.301 40.426 40.800 -0.122 0.000 0.961 81 D HN 0.347 nan 8.370 nan 0.000 0.470 82 D N -0.438 119.875 120.400 -0.145 0.000 2.219 82 D HA -0.130 4.511 4.640 0.001 0.000 0.205 82 D C 1.783 177.991 176.300 -0.152 0.000 0.970 82 D CA 0.313 54.254 54.000 -0.098 0.000 0.851 82 D CB -0.339 40.463 40.800 0.004 0.000 0.943 82 D HN 0.254 nan 8.370 nan 0.000 0.488 83 F N 1.263 120.981 119.950 -0.387 0.000 2.147 83 F HA -0.105 4.423 4.527 0.001 0.000 0.291 83 F C 2.233 177.763 175.800 -0.449 0.000 1.093 83 F CA 0.704 58.446 58.000 -0.430 0.000 1.263 83 F CB -0.231 38.487 39.000 -0.470 0.000 1.036 83 F HN -0.263 nan 8.300 nan 0.000 0.481 84 V N 0.799 120.414 119.914 -0.498 0.000 2.332 84 V HA -0.280 3.840 4.120 0.001 0.000 0.248 84 V C 2.250 178.115 176.094 -0.381 0.000 1.055 84 V CA 2.136 64.136 62.300 -0.501 0.000 1.038 84 V CB -0.679 30.770 31.823 -0.623 0.000 0.651 84 V HN 0.305 nan 8.190 nan 0.000 0.450 85 E N -0.113 119.895 120.200 -0.320 0.000 2.208 85 E HA -0.075 4.276 4.350 0.001 0.000 0.193 85 E C 2.065 178.515 176.600 -0.250 0.000 0.988 85 E CA 0.813 57.071 56.400 -0.238 0.000 0.828 85 E CB -0.308 29.286 29.700 -0.177 0.000 0.763 85 E HN 0.514 nan 8.360 nan 0.000 0.478 86 L N -0.567 120.463 121.223 -0.321 0.000 2.209 86 L HA 0.046 4.386 4.340 0.001 0.000 0.207 86 L C 2.072 178.690 176.870 -0.421 0.000 1.094 86 L CA 0.655 55.295 54.840 -0.333 0.000 0.790 86 L CB -0.087 41.773 42.059 -0.332 0.000 0.932 86 L HN 0.109 nan 8.230 nan 0.000 0.447 87 M N -1.539 117.722 119.600 -0.566 0.000 2.653 87 M HA 0.197 4.677 4.480 0.001 0.000 0.259 87 M C 2.259 178.309 176.300 -0.416 0.000 1.244 87 M CA 0.810 55.751 55.300 -0.599 0.000 1.163 87 M CB -1.209 30.809 32.600 -0.970 0.000 1.309 87 M HN 0.144 nan 8.290 nan 0.000 0.509 88 G N 2.845 111.441 108.800 -0.339 0.000 2.574 88 G HA2 -0.233 3.727 3.960 0.001 0.000 0.220 88 G HA3 -0.233 3.727 3.960 0.001 0.000 0.220 88 G C -1.070 173.714 174.900 -0.192 0.000 1.173 88 G CA 0.992 45.959 45.100 -0.221 0.000 0.772 88 G HN 0.321 nan 8.290 nan 0.000 0.585 89 P HA -0.008 nan 4.420 nan 0.000 0.220 89 P C 1.768 178.948 177.300 -0.200 0.000 1.148 89 P CA 1.072 64.072 63.100 -0.166 0.000 0.803 89 P CB 0.115 31.721 31.700 -0.157 0.000 0.782 90 K N -0.332 119.860 120.400 -0.346 0.000 2.031 90 K HA -0.011 4.309 4.320 0.001 0.000 0.205 90 K C 2.079 178.454 176.600 -0.374 0.000 1.049 90 K CA 0.841 56.751 56.287 -0.628 0.000 0.939 90 K CB -1.499 30.334 32.500 -1.111 0.000 0.717 90 K HN 0.198 nan 8.250 nan 0.000 0.438 91 L N 1.023 122.099 121.223 -0.246 0.000 2.042 91 L HA -0.157 4.183 4.340 0.001 0.000 0.210 91 L C 2.112 178.978 176.870 -0.007 0.000 1.076 91 L CA 1.177 55.976 54.840 -0.068 0.000 0.749 91 L CB -0.199 41.827 42.059 -0.055 0.000 0.893 91 L HN 0.083 nan 8.230 nan 0.000 0.432 92 L N -0.297 120.902 121.223 -0.041 0.000 2.201 92 L HA -0.111 4.229 4.340 0.001 0.000 0.212 92 L C 2.168 179.046 176.870 0.014 0.000 1.105 92 L CA 0.788 55.619 54.840 -0.015 0.000 0.775 92 L CB -0.627 41.412 42.059 -0.034 0.000 0.913 92 L HN 0.296 nan 8.230 nan 0.000 0.440 93 A N -0.382 122.464 122.820 0.043 0.000 2.412 93 A HA 0.093 4.414 4.320 0.001 0.000 0.253 93 A C 0.361 178.032 177.584 0.144 0.000 1.334 93 A CA -0.167 51.924 52.037 0.090 0.000 0.929 93 A CB -0.556 18.512 19.000 0.114 0.000 0.983 93 A HN 0.283 nan 8.150 nan 0.000 0.508 94 E N 1.582 121.856 120.200 0.123 0.000 2.223 94 E HA 0.280 4.630 4.350 0.001 0.000 0.282 94 E C 0.344 176.959 176.600 0.024 0.000 1.046 94 E CA -0.158 56.303 56.400 0.103 0.000 0.857 94 E CB 0.873 30.643 29.700 0.117 0.000 1.055 94 E HN 0.544 nan 8.360 nan 0.000 0.409 95 T N -0.337 114.212 114.554 -0.008 0.000 2.847 95 T HA 0.363 4.713 4.350 0.001 0.000 0.279 95 T C 1.314 175.993 174.700 -0.036 0.000 0.984 95 T CA -0.327 61.751 62.100 -0.037 0.000 0.988 95 T CB 1.549 70.389 68.868 -0.047 0.000 1.040 95 T HN 0.410 nan 8.240 nan 0.000 0.528 96 A N 1.077 123.863 122.820 -0.057 0.000 1.986 96 A HA -0.153 4.168 4.320 0.001 0.000 0.220 96 A C 2.023 179.599 177.584 -0.013 0.000 1.171 96 A CA 1.868 53.880 52.037 -0.042 0.000 0.640 96 A CB -1.095 17.859 19.000 -0.077 0.000 0.811 96 A HN 0.994 nan 8.150 nan 0.000 0.451 97 D N -0.942 119.444 120.400 -0.024 0.000 2.348 97 D HA -0.098 4.542 4.640 0.001 0.000 0.216 97 D C 1.714 178.004 176.300 -0.018 0.000 0.970 97 D CA 0.957 54.948 54.000 -0.016 0.000 0.889 97 D CB -0.254 40.531 40.800 -0.025 0.000 0.912 97 D HN 0.555 nan 8.370 nan 0.000 0.524 98 M N 0.169 119.755 119.600 -0.023 0.000 2.486 98 M HA 0.179 4.659 4.480 0.001 0.000 0.264 98 M C 1.220 177.528 176.300 0.013 0.000 1.125 98 M CA 0.264 55.551 55.300 -0.021 0.000 1.144 98 M CB 0.574 33.149 32.600 -0.042 0.000 1.353 98 M HN -0.101 nan 8.290 nan 0.000 0.466 134 H N -0.654 118.421 119.070 0.007 0.000 2.990 134 H HA 0.702 5.259 4.556 0.001 0.000 0.336 134 H C -1.172 174.163 175.328 0.010 0.000 1.306 134 H CA -0.836 55.217 56.048 0.007 0.000 1.118 134 H CB 1.139 30.904 29.762 0.005 0.000 1.856 134 H HN 0.042 nan 8.280 nan 0.000 0.538 135 Q N 0.785 120.610 119.800 0.042 0.000 2.368 135 Q HA 0.434 4.775 4.340 0.001 0.000 0.237 135 Q C -1.135 174.857 176.000 -0.013 0.000 0.987 135 Q CA -0.368 55.426 55.803 -0.015 0.000 0.896 135 Q CB 1.022 29.782 28.738 0.037 0.000 1.241 135 Q HN 0.481 nan 8.270 nan 0.000 0.485 136 V N 2.793 122.685 119.914 -0.036 0.000 2.555 136 V HA 0.634 4.755 4.120 0.001 0.000 0.302 136 V C 0.546 176.662 176.094 0.036 0.000 1.038 136 V CA -0.425 61.870 62.300 -0.009 0.000 0.887 136 V CB 1.526 33.316 31.823 -0.055 0.000 0.991 136 V HN 0.942 nan 8.190 nan 0.000 0.434 137 G N 1.737 110.566 108.800 0.049 0.000 2.630 137 G HA2 0.041 4.002 3.960 0.001 0.000 0.236 137 G HA3 0.041 4.002 3.960 0.001 0.000 0.236 137 G C 0.928 175.857 174.900 0.048 0.000 1.248 137 G CA 0.405 45.536 45.100 0.051 0.000 0.844 137 G HN 1.037 nan 8.290 nan 0.000 0.588 138 H N 1.178 120.255 119.070 0.011 0.000 2.428 138 H HA -0.019 4.537 4.556 0.001 0.000 0.296 138 H C 2.156 177.488 175.328 0.007 0.000 1.062 138 H CA 1.158 57.211 56.048 0.008 0.000 1.350 138 H CB 0.177 29.943 29.762 0.007 0.000 1.403 138 H HN 0.541 nan 8.280 nan 0.000 0.533 139 R N 0.861 120.990 120.500 -0.617 0.000 2.148 139 R HA -0.033 4.307 4.340 0.001 0.000 0.223 139 R C 1.835 178.035 176.300 -0.166 0.000 1.088 139 R CA 1.079 56.935 56.100 -0.407 0.000 0.985 139 R CB 0.018 30.121 30.300 -0.329 0.000 0.880 139 R HN 0.356 nan 8.270 nan 0.000 0.451 140 D N 0.857 121.194 120.400 -0.106 0.000 2.097 140 D HA -0.119 4.521 4.640 0.001 0.000 0.195 140 D C 1.853 178.134 176.300 -0.032 0.000 0.989 140 D CA 1.058 55.030 54.000 -0.047 0.000 0.827 140 D CB -0.012 40.778 40.800 -0.017 0.000 0.966 140 D HN 0.080 nan 8.370 nan 0.000 0.456 141 I N 1.289 121.847 120.570 -0.020 0.000 2.202 141 I HA -0.174 3.996 4.170 0.001 0.000 0.242 141 I C 2.293 178.410 176.117 -0.000 0.000 1.091 141 I CA 1.000 62.302 61.300 0.002 0.000 1.368 141 I CB -1.033 36.984 38.000 0.028 0.000 1.058 141 I HN 0.066 nan 8.210 nan 0.000 0.410 142 E N 0.448 120.640 120.200 -0.012 0.000 2.118 142 E HA -0.269 4.082 4.350 0.001 0.000 0.195 142 E C 2.146 178.734 176.600 -0.019 0.000 0.992 142 E CA 1.395 57.788 56.400 -0.011 0.000 0.804 142 E CB -0.025 29.657 29.700 -0.030 0.000 0.741 142 E HN 0.455 nan 8.360 nan 0.000 0.458 143 E N 0.409 120.589 120.200 -0.034 0.000 2.047 143 E HA -0.185 4.165 4.350 0.001 0.000 0.191 143 E C 2.127 178.717 176.600 -0.017 0.000 0.987 143 E CA 0.778 57.162 56.400 -0.027 0.000 0.799 143 E CB -0.007 29.674 29.700 -0.033 0.000 0.752 143 E HN 0.217 nan 8.360 nan 0.000 0.449 144 I N 1.339 121.900 120.570 -0.014 0.000 2.091 144 I HA -0.332 3.838 4.170 0.001 0.000 0.239 144 I C 2.436 178.552 176.117 -0.002 0.000 1.061 144 I CA 0.845 62.140 61.300 -0.009 0.000 1.317 144 I CB -0.342 37.654 38.000 -0.005 0.000 1.031 144 I HN 0.240 nan 8.210 nan 0.000 0.401 145 I N 0.576 121.149 120.570 0.005 0.000 2.151 145 I HA -0.346 3.824 4.170 0.001 0.000 0.243 145 I C 2.692 178.813 176.117 0.007 0.000 1.080 145 I CA 1.701 63.008 61.300 0.012 0.000 1.339 145 I CB -1.244 36.767 38.000 0.018 0.000 1.039 145 I HN 0.314 nan 8.210 nan 0.000 0.409 146 R N 0.763 121.264 120.500 0.002 0.000 2.096 146 R HA -0.220 4.121 4.340 0.001 0.000 0.240 146 R C 1.888 178.186 176.300 -0.003 0.000 1.139 146 R CA 2.147 58.247 56.100 -0.001 0.000 0.952 146 R CB -0.119 30.178 30.300 -0.005 0.000 0.854 146 R HN 0.340 nan 8.270 nan 0.000 0.436 147 D N -0.762 119.633 120.400 -0.008 0.000 2.219 147 D HA -0.091 4.549 4.640 0.001 0.000 0.205 147 D C 1.681 177.974 176.300 -0.013 0.000 0.970 147 D CA 0.914 54.907 54.000 -0.012 0.000 0.851 147 D CB 0.190 40.980 40.800 -0.017 0.000 0.943 147 D HN 0.136 nan 8.370 nan 0.000 0.488 148 V N 0.222 120.132 119.914 -0.008 0.000 2.949 148 V HA -0.037 4.083 4.120 0.001 0.000 0.245 148 V C 0.351 176.447 176.094 0.002 0.000 1.086 148 V CA 0.232 62.527 62.300 -0.008 0.000 1.097 148 V CB 0.243 32.063 31.823 -0.005 0.000 0.762 148 V HN 0.018 nan 8.190 nan 0.000 0.470 149 D N 0.240 120.645 120.400 0.008 0.000 2.380 149 D HA 0.236 4.876 4.640 0.001 0.000 0.230 149 D C 0.658 176.964 176.300 0.010 0.000 1.154 149 D CA 0.118 54.127 54.000 0.015 0.000 0.859 149 D CB 0.860 41.671 40.800 0.018 0.000 1.045 149 D HN 0.179 nan 8.370 nan 0.000 0.495 150 L N 3.153 124.383 121.223 0.011 0.000 2.554 150 L HA 0.154 4.494 4.340 0.001 0.000 0.225 150 L C 1.656 178.532 176.870 0.011 0.000 1.104 150 L CA -0.060 54.784 54.840 0.008 0.000 0.866 150 L CB -0.198 41.864 42.059 0.004 0.000 1.047 150 L HN 0.370 nan 8.230 nan 0.000 0.468 151 N N 0.320 119.028 118.700 0.015 0.000 2.235 151 N HA 0.036 4.777 4.740 0.001 0.000 0.209 151 N C 1.227 176.746 175.510 0.014 0.000 1.122 151 N CA 0.597 53.656 53.050 0.015 0.000 0.845 151 N CB 0.436 38.934 38.487 0.018 0.000 1.004 151 N HN 0.161 nan 8.380 nan 0.000 0.499 152 G N 2.026 110.834 108.800 0.013 0.000 2.187 152 G HA2 -0.356 3.605 3.960 0.001 0.000 0.261 152 G HA3 -0.356 3.605 3.960 0.001 0.000 0.261 152 G C 0.389 175.297 174.900 0.013 0.000 1.000 152 G CA 0.753 45.861 45.100 0.012 0.000 0.718 152 G HN 0.669 nan 8.290 nan 0.000 0.519 153 D N -0.254 120.155 120.400 0.016 0.000 2.336 153 D HA 0.314 4.955 4.640 0.001 0.000 0.229 153 D C 1.840 178.151 176.300 0.017 0.000 1.061 153 D CA 0.558 54.568 54.000 0.016 0.000 0.875 153 D CB -0.766 40.044 40.800 0.017 0.000 0.904 153 D HN 1.497 nan 8.370 nan 0.000 0.525 154 G N -0.836 107.974 108.800 0.018 0.000 2.175 154 G HA2 -0.262 3.698 3.960 0.001 0.000 0.265 154 G HA3 -0.262 3.698 3.960 0.001 0.000 0.265 154 G C 0.540 175.454 174.900 0.022 0.000 0.979 154 G CA 0.773 45.884 45.100 0.019 0.000 0.663 154 G HN 0.873 nan 8.290 nan 0.000 0.533 155 R N -1.164 119.350 120.500 0.024 0.000 2.888 155 R HA 0.908 5.249 4.340 0.001 0.000 0.266 155 R C -0.452 175.870 176.300 0.036 0.000 1.020 155 R CA 0.047 56.163 56.100 0.028 0.000 0.963 155 R CB 1.511 31.825 30.300 0.023 0.000 1.197 155 R HN 1.014 nan 8.270 nan 0.000 0.481 156 V N 2.944 122.886 119.914 0.046 0.000 2.357 156 V HA 0.334 4.454 4.120 0.001 0.000 0.284 156 V C -0.763 175.373 176.094 0.071 0.000 1.018 156 V CA -0.846 61.494 62.300 0.067 0.000 0.841 156 V CB 0.887 32.770 31.823 0.099 0.000 0.991 156 V HN 1.061 nan 8.190 nan 0.000 0.437 157 D N 2.771 123.218 120.400 0.079 0.000 2.437 157 D HA 0.205 4.846 4.640 0.001 0.000 0.259 157 D C 1.002 177.393 176.300 0.152 0.000 1.118 157 D CA -0.847 53.214 54.000 0.102 0.000 1.017 157 D CB 0.759 41.615 40.800 0.094 0.000 1.120 157 D HN 0.238 nan 8.370 nan 0.000 0.541 158 F N -0.025 119.948 119.950 0.039 0.000 2.087 158 F HA -0.238 4.289 4.527 0.000 0.000 0.299 158 F C 2.060 177.947 175.800 0.146 0.000 1.100 158 F CA 2.179 60.223 58.000 0.073 0.000 1.226 158 F CB -0.057 38.962 39.000 0.032 0.000 0.983 158 F HN 0.552 nan 8.300 nan 0.000 0.479 159 E N -0.141 120.118 120.200 0.099 0.000 2.051 159 E HA -0.249 4.101 4.350 0.001 0.000 0.192 159 E C 2.133 178.706 176.600 -0.045 0.000 0.991 159 E CA 1.661 58.065 56.400 0.007 0.000 0.799 159 E CB -0.158 29.591 29.700 0.081 0.000 0.748 159 E HN 0.595 nan 8.360 nan 0.000 0.449 160 E N -0.366 119.841 120.200 0.012 0.000 2.150 160 E HA -0.170 4.181 4.350 0.001 0.000 0.193 160 E C 1.770 178.370 176.600 -0.001 0.000 0.985 160 E CA 0.777 57.181 56.400 0.008 0.000 0.814 160 E CB -0.161 29.561 29.700 0.038 0.000 0.752 160 E HN 0.237 nan 8.360 nan 0.000 0.466 161 F N 0.949 120.806 119.950 -0.154 0.000 2.102 161 F HA -0.213 4.314 4.527 0.000 0.000 0.298 161 F C 2.066 177.723 175.800 -0.238 0.000 1.105 161 F CA 1.044 58.937 58.000 -0.178 0.000 1.239 161 F CB -0.256 38.632 39.000 -0.188 0.000 0.991 161 F HN -0.202 nan 8.300 nan 0.000 0.474 162 V N 0.665 120.408 119.914 -0.286 0.000 2.392 162 V HA -0.320 3.801 4.120 0.001 0.000 0.249 162 V C 2.438 178.377 176.094 -0.259 0.000 1.059 162 V CA 2.322 64.411 62.300 -0.352 0.000 1.051 162 V CB -0.657 30.936 31.823 -0.383 0.000 0.658 162 V HN 0.266 nan 8.190 nan 0.000 0.455 163 R N -1.128 119.261 120.500 -0.186 0.000 2.189 163 R HA 0.023 4.363 4.340 0.001 0.000 0.218 163 R C 2.248 178.454 176.300 -0.157 0.000 1.074 163 R CA 0.961 56.979 56.100 -0.136 0.000 0.991 163 R CB -0.269 29.981 30.300 -0.083 0.000 0.883 163 R HN 0.443 nan 8.270 nan 0.000 0.457 164 M N -0.830 118.638 119.600 -0.220 0.000 2.279 164 M HA -0.128 4.353 4.480 0.001 0.000 0.264 164 M C 0.866 177.019 176.300 -0.246 0.000 1.062 164 M CA 1.443 56.604 55.300 -0.233 0.000 1.099 164 M CB 0.219 32.634 32.600 -0.308 0.000 1.394 164 M HN 0.086 nan 8.290 nan 0.000 0.426 165 M N -0.944 118.481 119.600 -0.291 0.000 2.484 165 M HA 0.156 4.637 4.480 0.001 0.000 0.307 165 M C -0.435 175.776 176.300 -0.149 0.000 1.149 165 M CA 0.028 55.191 55.300 -0.227 0.000 0.972 165 M CB 0.709 33.138 32.600 -0.284 0.000 1.400 165 M HN -0.186 nan 8.290 nan 0.000 0.508 166 S N -0.516 115.107 115.700 -0.128 0.000 2.648 166 S HA 0.676 5.146 4.470 0.001 0.000 0.305 166 S C 0.057 174.615 174.600 -0.070 0.000 1.094 166 S CA -1.018 57.129 58.200 -0.089 0.000 0.983 166 S CB 2.019 65.169 63.200 -0.083 0.000 1.101 166 S HN 0.275 nan 8.310 nan 0.000 0.514 167 R N 0.000 120.468 120.500 -0.054 0.000 2.786 167 R HA 0.000 4.340 4.340 0.001 0.000 0.208 167 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 167 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535