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 3i1o_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARIAGINIPD HKHAVIALTS IYGVGKTRSK AILAAAGIAE DVKISELSEG DATA SEQUENCE QIDTLRDEVA KFVVEGDLRR EISMSIKRLM DLGCYRGLRH RRGLPVRGQR DATA SEQUENCE TKTNARTRKG PRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 R N 0.166 120.676 120.500 0.016 0.000 2.153 2 R HA 0.368 4.708 4.340 -0.000 0.000 0.218 2 R C 1.409 177.720 176.300 0.019 0.000 1.072 2 R CA 1.506 57.619 56.100 0.021 0.000 0.990 2 R CB -0.448 29.866 30.300 0.024 0.000 0.889 2 R HN 0.829 nan 8.270 nan 0.000 0.452 3 I N -2.581 117.997 120.570 0.015 0.000 4.497 3 I HA -0.475 3.695 4.170 -0.000 0.000 0.059 3 I C 0.730 176.858 176.117 0.018 0.000 0.607 3 I CA 1.791 63.098 61.300 0.013 0.000 0.958 3 I CB -0.981 37.024 38.000 0.008 0.000 0.864 3 I HN 0.303 nan 8.210 nan 0.000 0.166 4 A N -0.017 122.817 122.820 0.024 0.000 2.378 4 A HA 0.520 4.840 4.320 -0.000 0.000 0.220 4 A C 0.408 178.018 177.584 0.043 0.000 2.858 4 A CA 0.455 52.511 52.037 0.031 0.000 1.613 4 A CB -0.722 18.297 19.000 0.031 0.000 0.255 4 A HN 1.178 nan 8.150 nan 0.000 0.587 5 G N 0.801 109.629 108.800 0.046 0.000 4.988 5 G HA2 0.561 4.521 3.960 -0.000 0.000 0.227 5 G HA3 0.561 4.521 3.960 -0.000 0.000 0.227 5 G C 0.531 175.483 174.900 0.086 0.000 0.955 5 G CA 0.395 45.538 45.100 0.071 0.000 0.784 5 G HN 1.668 nan 8.290 nan 0.000 0.537 6 I N -2.379 118.232 120.570 0.068 0.000 5.273 6 I HA -0.266 3.904 4.170 -0.000 0.000 0.127 6 I C -1.227 174.931 176.117 0.068 0.000 1.438 6 I CA -0.008 61.331 61.300 0.065 0.000 2.623 6 I CB -2.462 35.579 38.000 0.069 0.000 2.553 6 I HN 0.145 nan 8.210 nan 0.000 0.319 7 N N 1.318 120.051 118.700 0.054 0.000 2.295 7 N HA 0.729 5.469 4.740 -0.000 0.000 0.293 7 N C -0.156 175.372 175.510 0.031 0.000 1.040 7 N CA -0.670 52.407 53.050 0.046 0.000 0.840 7 N CB 1.820 40.331 38.487 0.040 0.000 1.468 7 N HN 0.370 nan 8.380 nan 0.000 0.478 8 I N 1.494 122.081 120.570 0.029 0.000 3.061 8 I HA 0.260 4.430 4.170 -0.000 0.000 0.341 8 I C -1.826 174.305 176.117 0.023 0.000 1.457 8 I CA -1.029 60.284 61.300 0.023 0.000 0.921 8 I CB 0.168 38.180 38.000 0.021 0.000 1.845 8 I HN 0.277 nan 8.210 nan 0.000 0.535 9 P HA 0.531 nan 4.420 nan 0.000 0.306 9 P C -0.839 176.481 177.300 0.033 0.000 1.309 9 P CA -0.128 62.990 63.100 0.030 0.000 0.759 9 P CB 1.653 33.373 31.700 0.033 0.000 1.314 10 D N -3.140 117.290 120.400 0.050 0.000 2.727 10 D HA 0.215 4.855 4.640 -0.000 0.000 0.264 10 D C -0.576 175.797 176.300 0.121 0.000 1.101 10 D CA -0.209 53.829 54.000 0.064 0.000 1.122 10 D CB 0.117 40.954 40.800 0.063 0.000 1.390 10 D HN 0.693 nan 8.370 nan 0.000 0.606 11 H N 0.456 119.524 119.070 -0.004 0.000 2.748 11 H HA -0.184 4.372 4.556 -0.000 0.000 0.288 11 H C -1.224 174.108 175.328 0.006 0.000 0.819 11 H CA 0.764 56.811 56.048 -0.002 0.000 0.921 11 H CB -0.508 29.256 29.762 0.002 0.000 1.550 11 H HN 0.012 nan 8.280 nan 0.000 0.301 12 K N 3.990 124.253 120.400 -0.228 0.000 2.589 12 K HA 0.113 4.433 4.320 -0.000 0.000 0.253 12 K C -0.755 175.760 176.600 -0.142 0.000 0.974 12 K CA -0.772 55.433 56.287 -0.137 0.000 0.835 12 K CB 1.220 33.702 32.500 -0.031 0.000 1.272 12 K HN 0.670 nan 8.250 nan 0.000 0.444 13 H N 0.945 119.906 119.070 -0.183 0.000 2.822 13 H HA 0.114 4.670 4.556 0.000 0.000 0.373 13 H C 1.556 176.833 175.328 -0.085 0.000 1.223 13 H CA 1.367 57.335 56.048 -0.134 0.000 1.436 13 H CB 1.159 30.863 29.762 -0.096 0.000 1.439 13 H HN 0.802 nan 8.280 nan 0.000 0.618 14 A N 2.516 125.415 122.820 0.132 0.000 1.970 14 A HA -0.327 3.993 4.320 -0.000 0.000 0.227 14 A C 2.345 179.975 177.584 0.077 0.000 1.568 14 A CA 2.950 55.049 52.037 0.103 0.000 0.813 14 A CB -1.370 17.728 19.000 0.164 0.000 0.833 14 A HN 0.538 nan 8.150 nan 0.000 0.492 15 V N -0.585 119.380 119.914 0.086 0.000 2.591 15 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 15 V C 2.277 178.377 176.094 0.011 0.000 1.053 15 V CA 1.646 63.960 62.300 0.023 0.000 1.068 15 V CB -0.839 30.984 31.823 -0.000 0.000 0.689 15 V HN 0.516 nan 8.190 nan 0.000 0.462 16 I N 1.178 121.765 120.570 0.028 0.000 2.623 16 I HA -0.210 3.960 4.170 -0.000 0.000 0.261 16 I C 2.271 178.392 176.117 0.006 0.000 1.204 16 I CA 1.563 62.870 61.300 0.011 0.000 1.444 16 I CB -0.875 37.146 38.000 0.034 0.000 1.094 16 I HN 0.252 nan 8.210 nan 0.000 0.451 17 A N 0.016 122.839 122.820 0.004 0.000 1.859 17 A HA 0.097 4.417 4.320 -0.000 0.000 0.212 17 A C 1.810 179.375 177.584 -0.031 0.000 1.238 17 A CA 0.560 52.589 52.037 -0.014 0.000 0.613 17 A CB -0.783 18.207 19.000 -0.017 0.000 0.904 17 A HN 0.263 nan 8.150 nan 0.000 0.457 18 L N 1.684 122.890 121.223 -0.028 0.000 2.675 18 L HA -0.027 4.313 4.340 -0.000 0.000 0.238 18 L C 2.322 179.161 176.870 -0.052 0.000 1.155 18 L CA 1.592 56.409 54.840 -0.038 0.000 0.881 18 L CB -1.050 40.994 42.059 -0.024 0.000 1.008 18 L HN 0.654 nan 8.230 nan 0.000 0.443 19 T N -5.797 108.726 114.554 -0.052 0.000 2.735 19 T HA -0.083 4.267 4.350 -0.000 0.000 0.256 19 T C 1.891 176.539 174.700 -0.086 0.000 1.042 19 T CA 1.048 63.115 62.100 -0.055 0.000 1.147 19 T CB -0.560 68.283 68.868 -0.041 0.000 0.865 19 T HN 0.162 nan 8.240 nan 0.000 0.421 20 S N 1.341 116.978 115.700 -0.106 0.000 2.584 20 S HA 0.209 4.679 4.470 -0.000 0.000 0.240 20 S C 0.858 175.250 174.600 -0.346 0.000 0.975 20 S CA 0.036 58.139 58.200 -0.162 0.000 0.949 20 S CB -0.969 62.154 63.200 -0.127 0.000 0.761 20 S HN 0.474 nan 8.310 nan 0.000 0.536 21 I N 1.149 121.540 120.570 -0.298 0.000 2.892 21 I HA -0.063 4.107 4.170 -0.000 0.000 0.287 21 I C 0.309 176.202 176.117 -0.373 0.000 1.205 21 I CA 0.056 61.117 61.300 -0.400 0.000 1.409 21 I CB 0.186 38.089 38.000 -0.161 0.000 1.367 21 I HN 0.192 nan 8.210 nan 0.000 0.597 22 Y N 2.425 122.743 120.300 0.031 0.000 2.676 22 Y HA 0.336 4.886 4.550 -0.000 0.000 0.331 22 Y C 1.365 177.296 175.900 0.050 0.000 1.128 22 Y CA -0.422 57.699 58.100 0.035 0.000 1.360 22 Y CB -0.246 38.232 38.460 0.029 0.000 1.176 22 Y HN 0.689 nan 8.280 nan 0.000 0.518 23 G N -0.639 108.232 108.800 0.118 0.000 4.247 23 G HA2 0.399 4.359 3.960 -0.000 0.000 0.231 23 G HA3 0.399 4.359 3.960 -0.000 0.000 0.231 23 G C -0.879 174.078 174.900 0.094 0.000 1.079 23 G CA 0.086 45.269 45.100 0.137 0.000 0.850 23 G HN 0.105 nan 8.290 nan 0.000 0.435 24 V N -1.974 117.960 119.914 0.033 0.000 2.924 24 V HA 0.863 4.983 4.120 -0.000 0.000 0.300 24 V C 0.701 176.782 176.094 -0.021 0.000 1.227 24 V CA -0.254 62.044 62.300 -0.004 0.000 0.954 24 V CB 0.964 32.778 31.823 -0.014 0.000 1.055 24 V HN 0.300 nan 8.190 nan 0.000 0.429 25 G N 2.070 110.855 108.800 -0.026 0.000 3.142 25 G HA2 0.333 4.293 3.960 -0.000 0.000 0.178 25 G HA3 0.333 4.293 3.960 -0.000 0.000 0.178 25 G C 0.432 175.314 174.900 -0.030 0.000 1.941 25 G CA 0.389 45.475 45.100 -0.024 0.000 0.902 25 G HN 0.769 nan 8.290 nan 0.000 0.517 26 K N -0.985 119.397 120.400 -0.030 0.000 2.517 26 K HA 0.216 4.536 4.320 -0.000 0.000 0.210 26 K C 1.869 178.451 176.600 -0.030 0.000 1.166 26 K CA 0.087 56.357 56.287 -0.029 0.000 1.030 26 K CB 1.162 33.647 32.500 -0.026 0.000 0.974 26 K HN 0.238 nan 8.250 nan 0.000 0.585 27 T N 0.910 115.443 114.554 -0.034 0.000 2.837 27 T HA 0.010 4.360 4.350 -0.000 0.000 0.242 27 T C 1.581 176.258 174.700 -0.038 0.000 1.044 27 T CA 0.440 62.518 62.100 -0.036 0.000 1.202 27 T CB 0.017 68.861 68.868 -0.040 0.000 0.905 27 T HN -0.033 nan 8.240 nan 0.000 0.413 28 R N 1.718 122.187 120.500 -0.051 0.000 2.328 28 R HA 0.109 4.449 4.340 -0.000 0.000 0.207 28 R C 2.393 178.670 176.300 -0.039 0.000 1.056 28 R CA 0.338 56.407 56.100 -0.052 0.000 1.016 28 R CB -0.810 29.442 30.300 -0.079 0.000 0.872 28 R HN 0.287 nan 8.270 nan 0.000 0.471 29 S N 0.072 115.752 115.700 -0.035 0.000 2.474 29 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 29 S C 1.696 176.285 174.600 -0.018 0.000 0.997 29 S CA 1.148 59.333 58.200 -0.026 0.000 0.949 29 S CB 0.111 63.295 63.200 -0.027 0.000 0.766 29 S HN 0.356 nan 8.310 nan 0.000 0.517 30 K N -0.522 119.866 120.400 -0.019 0.000 2.370 30 K HA 0.361 4.681 4.320 -0.000 0.000 0.194 30 K C 1.774 178.367 176.600 -0.013 0.000 1.070 30 K CA 0.617 56.897 56.287 -0.012 0.000 0.998 30 K CB -0.110 32.382 32.500 -0.012 0.000 0.911 30 K HN 0.280 nan 8.250 nan 0.000 0.533 31 A N 1.310 124.119 122.820 -0.019 0.000 2.119 31 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 31 A C 1.791 179.365 177.584 -0.017 0.000 1.152 31 A CA 0.375 52.400 52.037 -0.020 0.000 0.708 31 A CB -0.249 18.734 19.000 -0.027 0.000 0.805 31 A HN 0.333 nan 8.150 nan 0.000 0.460 32 I N -0.035 120.525 120.570 -0.016 0.000 2.761 32 I HA -0.048 4.122 4.170 -0.000 0.000 0.261 32 I C 1.496 177.608 176.117 -0.008 0.000 1.198 32 I CA 1.057 62.350 61.300 -0.011 0.000 1.482 32 I CB -0.314 37.680 38.000 -0.010 0.000 1.100 32 I HN 0.321 nan 8.210 nan 0.000 0.445 33 L N 0.219 121.438 121.223 -0.007 0.000 2.558 33 L HA 0.084 4.424 4.340 -0.000 0.000 0.225 33 L C 2.362 179.229 176.870 -0.005 0.000 1.128 33 L CA 0.463 55.300 54.840 -0.005 0.000 0.868 33 L CB -0.605 41.453 42.059 -0.002 0.000 1.006 33 L HN 0.109 nan 8.230 nan 0.000 0.454 34 A N 0.248 123.065 122.820 -0.006 0.000 2.206 34 A HA 0.154 4.474 4.320 -0.000 0.000 0.211 34 A C 2.400 179.981 177.584 -0.005 0.000 1.158 34 A CA 1.176 53.209 52.037 -0.006 0.000 0.761 34 A CB -0.207 18.789 19.000 -0.008 0.000 0.801 34 A HN 0.364 nan 8.150 nan 0.000 0.473 35 A N -0.050 122.767 122.820 -0.005 0.000 1.843 35 A HA 0.403 4.723 4.320 -0.000 0.000 0.213 35 A C 2.047 179.629 177.584 -0.003 0.000 1.202 35 A CA 1.266 53.301 52.037 -0.003 0.000 0.607 35 A CB -0.734 18.265 19.000 -0.002 0.000 0.847 35 A HN 1.043 nan 8.150 nan 0.000 0.445 36 A N -0.988 121.830 122.820 -0.004 0.000 2.462 36 A HA 0.458 4.778 4.320 -0.000 0.000 0.261 36 A C 1.422 179.002 177.584 -0.006 0.000 1.323 36 A CA 0.773 52.807 52.037 -0.005 0.000 0.913 36 A CB -1.355 17.641 19.000 -0.006 0.000 1.028 36 A HN 1.882 nan 8.150 nan 0.000 0.511 37 G N 0.403 109.200 108.800 -0.005 0.000 2.321 37 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.287 37 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.287 37 G C 0.148 175.044 174.900 -0.006 0.000 1.018 37 G CA 0.225 45.322 45.100 -0.005 0.000 0.855 37 G HN 0.430 nan 8.290 nan 0.000 0.507 38 I N 0.983 121.548 120.570 -0.007 0.000 2.872 38 I HA 0.165 4.335 4.170 -0.000 0.000 0.287 38 I C 1.506 177.620 176.117 -0.006 0.000 1.197 38 I CA 0.267 61.561 61.300 -0.011 0.000 1.390 38 I CB -0.849 37.144 38.000 -0.012 0.000 1.400 38 I HN 0.524 nan 8.210 nan 0.000 0.544 39 A N 6.797 129.611 122.820 -0.011 0.000 2.566 39 A HA -0.025 4.295 4.320 -0.000 0.000 0.245 39 A C 1.570 179.163 177.584 0.015 0.000 1.056 39 A CA -0.069 51.966 52.037 -0.003 0.000 0.757 39 A CB -0.147 18.845 19.000 -0.013 0.000 0.979 39 A HN 0.829 nan 8.150 nan 0.000 0.508 40 E N 2.024 122.247 120.200 0.039 0.000 2.219 40 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 40 E C -0.180 176.544 176.600 0.207 0.000 0.998 40 E CA 1.244 57.694 56.400 0.084 0.000 0.818 40 E CB -0.155 29.577 29.700 0.055 0.000 0.741 40 E HN 0.713 nan 8.360 nan 0.000 0.477 41 D N 0.238 120.725 120.400 0.144 0.000 2.487 41 D HA 0.344 4.984 4.640 -0.000 0.000 0.262 41 D C -0.191 176.009 176.300 -0.167 0.000 1.130 41 D CA -0.692 53.413 54.000 0.174 0.000 1.038 41 D CB 1.779 42.647 40.800 0.114 0.000 1.142 41 D HN -0.108 nan 8.370 nan 0.000 0.575 42 V N 0.521 120.255 119.914 -0.300 0.000 3.480 42 V HA -0.238 3.882 4.120 -0.000 0.000 0.494 42 V C 0.740 176.512 176.094 -0.536 0.000 0.682 42 V CA 0.545 62.651 62.300 -0.324 0.000 2.039 42 V CB -0.792 30.936 31.823 -0.160 0.000 2.474 42 V HN 0.586 nan 8.190 nan 0.000 0.505 43 K N 4.421 124.522 120.400 -0.499 0.000 2.959 43 K HA 0.496 4.816 4.320 -0.000 0.000 0.336 43 K C 0.477 176.914 176.600 -0.271 0.000 0.984 43 K CA -0.381 55.628 56.287 -0.463 0.000 1.325 43 K CB 0.392 32.580 32.500 -0.519 0.000 1.390 43 K HN 0.614 nan 8.250 nan 0.000 0.615 44 I N 2.238 122.667 120.570 -0.235 0.000 2.311 44 I HA -0.088 4.082 4.170 -0.000 0.000 0.297 44 I C 0.548 176.625 176.117 -0.066 0.000 1.131 44 I CA 0.283 61.512 61.300 -0.118 0.000 1.289 44 I CB -0.319 37.637 38.000 -0.073 0.000 1.446 44 I HN 0.649 nan 8.210 nan 0.000 0.524 45 S N 3.570 119.233 115.700 -0.062 0.000 6.388 45 S HA 0.048 4.518 4.470 -0.000 0.000 0.104 45 S C -0.213 174.367 174.600 -0.033 0.000 1.345 45 S CA -0.714 57.466 58.200 -0.034 0.000 1.150 45 S CB 0.340 63.523 63.200 -0.029 0.000 1.828 45 S HN 0.384 nan 8.310 nan 0.000 0.600 46 E N 2.978 123.154 120.200 -0.039 0.000 2.026 46 E HA 0.513 4.863 4.350 -0.000 0.000 0.249 46 E C -0.350 176.231 176.600 -0.032 0.000 1.273 46 E CA 0.404 56.785 56.400 -0.032 0.000 0.991 46 E CB -0.410 29.270 29.700 -0.033 0.000 1.076 46 E HN 0.543 nan 8.360 nan 0.000 0.438 47 L N 0.756 121.965 121.223 -0.024 0.000 2.940 47 L HA 0.165 4.505 4.340 -0.000 0.000 0.247 47 L C -1.438 175.423 176.870 -0.015 0.000 0.970 47 L CA -0.323 54.504 54.840 -0.022 0.000 1.003 47 L CB 1.968 44.011 42.059 -0.028 0.000 1.552 47 L HN 0.209 nan 8.230 nan 0.000 0.432 48 S N 2.269 117.962 115.700 -0.012 0.000 2.456 48 S HA 0.402 4.872 4.470 -0.000 0.000 0.316 48 S C -0.581 174.015 174.600 -0.008 0.000 1.089 48 S CA -0.637 57.558 58.200 -0.009 0.000 1.101 48 S CB 1.043 64.239 63.200 -0.007 0.000 0.995 48 S HN 0.595 nan 8.310 nan 0.000 0.468 49 E N 3.250 123.446 120.200 -0.006 0.000 2.877 49 E HA 0.035 4.385 4.350 -0.000 0.000 0.230 49 E C 1.011 177.609 176.600 -0.004 0.000 1.126 49 E CA 1.016 57.413 56.400 -0.005 0.000 0.946 49 E CB -0.191 29.508 29.700 -0.003 0.000 0.965 49 E HN 0.939 nan 8.360 nan 0.000 0.529 50 G N 2.665 111.462 108.800 -0.005 0.000 4.386 50 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.219 50 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.219 50 G C 0.750 175.647 174.900 -0.005 0.000 0.758 50 G CA 0.116 45.214 45.100 -0.004 0.000 0.861 50 G HN 0.417 nan 8.290 nan 0.000 0.642 51 Q N -0.379 119.417 119.800 -0.007 0.000 2.378 51 Q HA 0.356 4.696 4.340 -0.000 0.000 0.229 51 Q C 1.825 177.819 176.000 -0.009 0.000 0.882 51 Q CA 0.593 56.390 55.803 -0.009 0.000 0.936 51 Q CB 0.298 29.029 28.738 -0.011 0.000 1.092 51 Q HN 0.413 nan 8.270 nan 0.000 0.535 52 I N 0.935 121.499 120.570 -0.010 0.000 3.300 52 I HA -0.010 4.160 4.170 -0.000 0.000 0.279 52 I C 0.352 176.466 176.117 -0.005 0.000 1.172 52 I CA 0.616 61.910 61.300 -0.010 0.000 1.431 52 I CB 0.573 38.565 38.000 -0.014 0.000 1.240 52 I HN 0.101 nan 8.210 nan 0.000 0.453 53 D N 0.483 120.881 120.400 -0.003 0.000 2.652 53 D HA -0.023 4.617 4.640 -0.000 0.000 0.247 53 D C 1.061 177.362 176.300 0.001 0.000 1.232 53 D CA 0.961 54.961 54.000 -0.000 0.000 0.863 53 D CB -0.616 40.184 40.800 0.000 0.000 1.023 53 D HN 0.536 nan 8.370 nan 0.000 0.474 54 T N -3.839 110.715 114.554 0.000 0.000 3.010 54 T HA 0.117 4.467 4.350 -0.000 0.000 0.253 54 T C 1.739 176.441 174.700 0.003 0.000 0.939 54 T CA -0.312 61.789 62.100 0.002 0.000 0.910 54 T CB -0.438 68.430 68.868 0.000 0.000 1.226 54 T HN 0.106 nan 8.240 nan 0.000 0.508 55 L N 1.119 122.343 121.223 0.001 0.000 2.610 55 L HA 0.237 4.577 4.340 -0.000 0.000 0.232 55 L C 2.327 179.201 176.870 0.006 0.000 1.149 55 L CA -0.046 54.795 54.840 0.003 0.000 0.872 55 L CB -0.347 41.711 42.059 -0.001 0.000 0.992 55 L HN 0.090 nan 8.230 nan 0.000 0.447 56 R N 0.847 121.352 120.500 0.008 0.000 2.293 56 R HA -0.142 4.198 4.340 -0.000 0.000 0.219 56 R C 1.307 177.617 176.300 0.017 0.000 1.091 56 R CA 1.177 57.284 56.100 0.012 0.000 1.004 56 R CB -0.441 29.865 30.300 0.011 0.000 0.865 56 R HN 0.615 nan 8.270 nan 0.000 0.469 57 D N -0.033 120.377 120.400 0.016 0.000 2.290 57 D HA -0.080 4.560 4.640 -0.000 0.000 0.224 57 D C 1.198 177.512 176.300 0.023 0.000 0.967 57 D CA 0.338 54.350 54.000 0.020 0.000 0.893 57 D CB -0.656 40.153 40.800 0.016 0.000 1.037 57 D HN 0.021 nan 8.370 nan 0.000 0.477 58 E N 0.033 120.243 120.200 0.017 0.000 2.455 58 E HA -0.061 4.289 4.350 -0.000 0.000 0.202 58 E C 1.733 178.344 176.600 0.018 0.000 1.045 58 E CA 0.283 56.692 56.400 0.015 0.000 0.872 58 E CB 0.138 29.842 29.700 0.007 0.000 0.792 58 E HN 0.275 nan 8.360 nan 0.000 0.542 59 V N -0.977 118.951 119.914 0.024 0.000 2.908 59 V HA 0.208 4.328 4.120 -0.000 0.000 0.240 59 V C 1.640 177.768 176.094 0.056 0.000 1.117 59 V CA 1.073 63.390 62.300 0.029 0.000 1.133 59 V CB 0.357 32.193 31.823 0.020 0.000 0.857 59 V HN 0.239 nan 8.190 nan 0.000 0.478 60 A N -0.361 122.492 122.820 0.055 0.000 2.206 60 A HA 0.080 4.400 4.320 -0.000 0.000 0.211 60 A C 1.360 178.999 177.584 0.091 0.000 1.158 60 A CA 0.336 52.414 52.037 0.068 0.000 0.761 60 A CB -0.427 18.600 19.000 0.045 0.000 0.801 60 A HN 0.555 nan 8.150 nan 0.000 0.473 61 K N 0.006 120.463 120.400 0.094 0.000 2.408 61 K HA 0.336 4.656 4.320 -0.000 0.000 0.231 61 K C -1.177 175.558 176.600 0.225 0.000 1.261 61 K CA 0.156 56.510 56.287 0.111 0.000 1.193 61 K CB -0.663 31.884 32.500 0.080 0.000 1.431 61 K HN 0.402 nan 8.250 nan 0.000 0.243 62 F N -0.788 119.167 119.950 0.008 0.000 2.843 62 F HA -0.004 4.523 4.527 -0.000 0.000 0.323 62 F C -1.175 174.632 175.800 0.011 0.000 1.142 62 F CA -1.350 56.656 58.000 0.009 0.000 0.925 62 F CB 0.873 39.879 39.000 0.009 0.000 1.277 62 F HN -0.090 nan 8.300 nan 0.000 0.446 63 V N 3.501 122.772 119.914 -1.072 0.000 2.393 63 V HA 0.461 4.581 4.120 -0.000 0.000 0.257 63 V C 0.020 175.871 176.094 -0.404 0.000 1.040 63 V CA -0.316 61.572 62.300 -0.687 0.000 1.097 63 V CB -0.717 30.694 31.823 -0.686 0.000 1.101 63 V HN 0.650 nan 8.190 nan 0.000 0.479 64 V N 3.862 123.724 119.914 -0.086 0.000 3.610 64 V HA 0.279 4.399 4.120 -0.000 0.000 0.285 64 V C 1.716 177.835 176.094 0.041 0.000 1.012 64 V CA -0.162 62.178 62.300 0.067 0.000 0.975 64 V CB 0.573 32.454 31.823 0.097 0.000 1.247 64 V HN 0.888 nan 8.190 nan 0.000 0.424 65 E N 1.443 121.697 120.200 0.090 0.000 2.598 65 E HA -0.370 3.980 4.350 -0.000 0.000 0.250 65 E C 1.942 178.557 176.600 0.025 0.000 1.037 65 E CA 2.142 58.590 56.400 0.079 0.000 1.274 65 E CB -0.964 28.798 29.700 0.104 0.000 1.177 65 E HN 0.925 nan 8.360 nan 0.000 0.490 66 G N 0.453 109.259 108.800 0.010 0.000 2.459 66 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 66 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 66 G C 1.098 175.980 174.900 -0.030 0.000 1.183 66 G CA 1.370 46.463 45.100 -0.011 0.000 0.776 66 G HN 0.156 nan 8.290 nan 0.000 0.552 67 D N -0.557 119.812 120.400 -0.052 0.000 2.333 67 D HA 0.105 4.745 4.640 -0.000 0.000 0.208 67 D C 2.325 178.568 176.300 -0.096 0.000 0.984 67 D CA -0.094 53.857 54.000 -0.081 0.000 0.873 67 D CB 0.244 40.975 40.800 -0.114 0.000 0.935 67 D HN 0.269 nan 8.370 nan 0.000 0.521 68 L N 0.142 121.315 121.223 -0.083 0.000 2.049 68 L HA -0.036 4.304 4.340 -0.000 0.000 0.203 68 L C 1.297 178.155 176.870 -0.019 0.000 1.074 68 L CA 0.985 55.788 54.840 -0.060 0.000 0.749 68 L CB 0.204 42.265 42.059 0.004 0.000 0.907 68 L HN -0.177 nan 8.230 nan 0.000 0.439 69 R N -0.509 119.988 120.500 -0.005 0.000 2.346 69 R HA -0.010 4.330 4.340 -0.000 0.000 0.225 69 R C 1.690 177.979 176.300 -0.019 0.000 0.987 69 R CA 0.195 56.293 56.100 -0.004 0.000 1.106 69 R CB -0.464 29.837 30.300 0.003 0.000 1.090 69 R HN 0.313 nan 8.270 nan 0.000 0.502 70 R N 0.092 120.574 120.500 -0.029 0.000 2.237 70 R HA 0.071 4.411 4.340 -0.000 0.000 0.195 70 R C 0.655 176.935 176.300 -0.034 0.000 0.956 70 R CA 0.908 56.989 56.100 -0.033 0.000 1.029 70 R CB 0.446 30.723 30.300 -0.038 0.000 0.972 70 R HN 0.207 nan 8.270 nan 0.000 0.493 71 E N 0.139 120.317 120.200 -0.035 0.000 2.332 71 E HA 0.058 4.408 4.350 -0.000 0.000 0.202 71 E C 1.742 178.324 176.600 -0.029 0.000 0.877 71 E CA 0.103 56.483 56.400 -0.033 0.000 0.979 71 E CB 0.193 29.872 29.700 -0.036 0.000 0.969 71 E HN 0.199 nan 8.360 nan 0.000 0.495 72 I N 0.754 121.310 120.570 -0.022 0.000 2.394 72 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 72 I C 2.166 178.258 176.117 -0.042 0.000 1.136 72 I CA 1.033 62.322 61.300 -0.019 0.000 1.425 72 I CB 0.193 38.196 38.000 0.005 0.000 1.079 72 I HN 0.045 nan 8.210 nan 0.000 0.425 73 S N 0.326 116.002 115.700 -0.040 0.000 2.470 73 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 73 S C 1.893 176.454 174.600 -0.065 0.000 1.006 73 S CA 0.744 58.911 58.200 -0.055 0.000 0.934 73 S CB -0.140 63.040 63.200 -0.034 0.000 0.778 73 S HN 0.489 nan 8.310 nan 0.000 0.517 74 M N 2.449 122.019 119.600 -0.051 0.000 2.267 74 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 74 M C 1.907 178.171 176.300 -0.058 0.000 1.063 74 M CA 2.183 57.455 55.300 -0.047 0.000 1.090 74 M CB -0.893 31.685 32.600 -0.036 0.000 1.392 74 M HN 0.379 nan 8.290 nan 0.000 0.422 75 S N 0.168 115.824 115.700 -0.074 0.000 2.382 75 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 75 S C 1.540 176.066 174.600 -0.124 0.000 1.027 75 S CA 1.249 59.397 58.200 -0.087 0.000 0.991 75 S CB -1.262 61.882 63.200 -0.092 0.000 0.823 75 S HN 0.672 nan 8.310 nan 0.000 0.469 76 I N 1.460 121.928 120.570 -0.170 0.000 3.496 76 I HA 0.234 4.404 4.170 -0.000 0.000 0.301 76 I C 1.636 177.701 176.117 -0.087 0.000 1.217 76 I CA 0.255 61.447 61.300 -0.180 0.000 1.258 76 I CB -0.382 37.489 38.000 -0.214 0.000 1.047 76 I HN 0.266 nan 8.210 nan 0.000 0.502 77 K N 0.577 120.937 120.400 -0.067 0.000 2.325 77 K HA 0.055 4.375 4.320 -0.000 0.000 0.139 77 K C 1.628 178.208 176.600 -0.033 0.000 2.050 77 K CA -0.012 56.251 56.287 -0.041 0.000 1.231 77 K CB 0.117 32.596 32.500 -0.035 0.000 2.204 77 K HN 0.137 nan 8.250 nan 0.000 0.512 78 R N 1.311 121.789 120.500 -0.037 0.000 2.055 78 R HA 0.164 4.504 4.340 -0.000 0.000 0.226 78 R C 2.129 178.416 176.300 -0.021 0.000 1.135 78 R CA 0.936 57.021 56.100 -0.026 0.000 0.959 78 R CB -0.139 30.146 30.300 -0.026 0.000 0.854 78 R HN 0.103 nan 8.270 nan 0.000 0.431 79 L N 0.621 121.827 121.223 -0.028 0.000 2.353 79 L HA -0.085 4.255 4.340 -0.000 0.000 0.220 79 L C 2.104 178.967 176.870 -0.012 0.000 1.133 79 L CA 0.804 55.635 54.840 -0.016 0.000 0.798 79 L CB -0.261 41.784 42.059 -0.023 0.000 0.922 79 L HN 0.226 nan 8.230 nan 0.000 0.445 80 M N -0.899 118.688 119.600 -0.022 0.000 2.563 80 M HA -0.027 4.453 4.480 -0.000 0.000 0.231 80 M C 0.921 177.216 176.300 -0.009 0.000 1.136 80 M CA 0.218 55.508 55.300 -0.016 0.000 1.026 80 M CB -0.336 32.251 32.600 -0.022 0.000 1.597 80 M HN 0.075 nan 8.290 nan 0.000 0.495 81 D N 1.685 122.081 120.400 -0.007 0.000 2.154 81 D HA -0.127 4.513 4.640 -0.000 0.000 0.190 81 D C 0.821 177.121 176.300 0.000 0.000 1.003 81 D CA 1.516 55.513 54.000 -0.004 0.000 0.849 81 D CB 0.108 40.907 40.800 -0.002 0.000 0.942 81 D HN 0.194 nan 8.370 nan 0.000 0.446 82 L N -2.288 118.937 121.223 0.005 0.000 2.670 82 L HA 0.495 4.835 4.340 -0.000 0.000 0.251 82 L C 1.640 178.516 176.870 0.010 0.000 1.548 82 L CA -0.490 54.354 54.840 0.008 0.000 1.643 82 L CB -0.044 42.022 42.059 0.012 0.000 2.174 82 L HN -0.151 nan 8.230 nan 0.000 0.585 83 G N -0.641 108.168 108.800 0.015 0.000 3.530 83 G HA2 0.137 4.097 3.960 -0.000 0.000 0.269 83 G HA3 0.137 4.097 3.960 -0.000 0.000 0.269 83 G C 0.263 175.183 174.900 0.033 0.000 1.314 83 G CA -0.161 44.950 45.100 0.018 0.000 1.441 83 G HN 0.460 nan 8.290 nan 0.000 0.595 84 C N -0.282 119.039 119.300 0.035 0.000 2.746 84 C HA 0.052 4.512 4.460 -0.000 0.000 0.403 84 C C 1.947 176.987 174.990 0.083 0.000 1.270 84 C CA -0.240 58.816 59.018 0.064 0.000 1.978 84 C CB -0.052 27.720 27.740 0.052 0.000 2.724 84 C HN 0.677 nan 8.230 nan 0.000 0.678 85 Y N 2.873 123.183 120.300 0.017 0.000 2.163 85 Y HA -0.078 4.472 4.550 -0.000 0.000 0.288 85 Y C 2.493 178.412 175.900 0.032 0.000 1.136 85 Y CA 2.416 60.529 58.100 0.020 0.000 1.147 85 Y CB -0.481 37.990 38.460 0.018 0.000 0.987 85 Y HN 0.805 nan 8.280 nan 0.000 0.509 86 R N 0.971 121.474 120.500 0.004 0.000 2.127 86 R HA -0.058 4.282 4.340 -0.000 0.000 0.238 86 R C 1.934 178.188 176.300 -0.076 0.000 1.134 86 R CA 1.755 57.817 56.100 -0.062 0.000 0.975 86 R CB -1.248 29.099 30.300 0.078 0.000 0.865 86 R HN 0.442 nan 8.270 nan 0.000 0.447 87 G N -1.046 107.726 108.800 -0.046 0.000 3.233 87 G HA2 0.145 4.105 3.960 -0.000 0.000 0.227 87 G HA3 0.145 4.105 3.960 -0.000 0.000 0.227 87 G C 0.645 175.512 174.900 -0.054 0.000 1.175 87 G CA -0.197 44.883 45.100 -0.034 0.000 0.781 87 G HN 0.328 nan 8.290 nan 0.000 0.542 88 L N -1.041 120.109 121.223 -0.123 0.000 3.016 88 L HA 0.446 4.786 4.340 -0.000 0.000 0.267 88 L C 1.976 178.736 176.870 -0.183 0.000 1.182 88 L CA -0.136 54.632 54.840 -0.119 0.000 0.997 88 L CB 0.445 42.454 42.059 -0.083 0.000 1.354 88 L HN 0.009 nan 8.230 nan 0.000 0.569 89 R N -1.940 118.427 120.500 -0.222 0.000 3.749 89 R HA 0.142 4.482 4.340 -0.000 0.000 0.142 89 R C 1.638 177.873 176.300 -0.107 0.000 0.750 89 R CA -0.065 55.904 56.100 -0.219 0.000 1.004 89 R CB -0.249 29.806 30.300 -0.409 0.000 1.509 89 R HN 0.122 nan 8.270 nan 0.000 0.494 90 H N 2.473 121.457 119.070 -0.144 0.000 2.518 90 H HA -0.044 4.512 4.556 0.000 0.000 0.289 90 H C 0.482 175.773 175.328 -0.061 0.000 1.051 90 H CA 1.389 57.388 56.048 -0.081 0.000 1.280 90 H CB 0.418 30.144 29.762 -0.061 0.000 1.380 90 H HN 0.065 nan 8.280 nan 0.000 0.566 91 R N -0.954 119.591 120.500 0.075 0.000 2.700 91 R HA 0.273 4.613 4.340 -0.000 0.000 0.399 91 R C 1.036 177.334 176.300 -0.002 0.000 1.115 91 R CA -0.406 55.718 56.100 0.040 0.000 1.058 91 R CB 0.530 30.843 30.300 0.022 0.000 1.389 91 R HN -0.136 nan 8.270 nan 0.000 0.582 92 R N -0.557 119.929 120.500 -0.024 0.000 2.712 92 R HA 0.472 4.812 4.340 -0.000 0.000 0.132 92 R C 0.735 177.014 176.300 -0.035 0.000 1.923 92 R CA 1.335 57.414 56.100 -0.034 0.000 1.539 92 R CB 0.123 30.390 30.300 -0.054 0.000 1.362 92 R HN 0.299 nan 8.270 nan 0.000 0.472 93 G N -0.145 108.626 108.800 -0.050 0.000 3.858 93 G HA2 0.208 4.168 3.960 -0.000 0.000 0.164 93 G HA3 0.208 4.168 3.960 -0.000 0.000 0.164 93 G C -0.893 173.972 174.900 -0.057 0.000 1.116 93 G CA -0.186 44.887 45.100 -0.046 0.000 0.830 93 G HN 0.079 nan 8.290 nan 0.000 0.666 94 L N 2.019 123.198 121.223 -0.073 0.000 2.401 94 L HA 0.587 4.927 4.340 -0.000 0.000 0.266 94 L C -2.232 174.575 176.870 -0.104 0.000 0.991 94 L CA -2.108 52.689 54.840 -0.072 0.000 0.818 94 L CB 2.501 44.534 42.059 -0.043 0.000 1.321 94 L HN -0.180 nan 8.230 nan 0.000 0.413 95 P HA 0.122 nan 4.420 nan 0.000 0.280 95 P C 0.096 177.363 177.300 -0.056 0.000 1.278 95 P CA -0.137 62.892 63.100 -0.118 0.000 0.787 95 P CB 1.221 32.871 31.700 -0.083 0.000 1.163 96 V N -1.240 118.666 119.914 -0.014 0.000 3.426 96 V HA 0.161 4.281 4.120 -0.000 0.000 0.279 96 V C 2.307 178.458 176.094 0.095 0.000 1.544 96 V CA 0.173 62.532 62.300 0.099 0.000 1.017 96 V CB -0.553 31.365 31.823 0.158 0.000 0.821 96 V HN 0.489 nan 8.190 nan 0.000 0.432 97 R N 1.841 122.369 120.500 0.046 0.000 2.377 97 R HA 0.127 4.467 4.340 -0.000 0.000 0.207 97 R C 0.871 177.194 176.300 0.037 0.000 1.075 97 R CA 0.936 57.061 56.100 0.042 0.000 1.035 97 R CB -0.320 29.994 30.300 0.022 0.000 0.857 97 R HN 0.571 nan 8.270 nan 0.000 0.475 98 G N 0.863 109.688 108.800 0.042 0.000 3.055 98 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.654 98 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.654 98 G C -1.025 173.888 174.900 0.022 0.000 1.134 98 G CA -0.189 44.931 45.100 0.033 0.000 1.049 98 G HN 0.381 nan 8.290 nan 0.000 0.458 99 Q N 0.083 119.896 119.800 0.022 0.000 2.429 99 Q HA 0.447 4.787 4.340 -0.000 0.000 0.247 99 Q C 0.278 176.286 176.000 0.013 0.000 0.915 99 Q CA -0.977 54.833 55.803 0.012 0.000 0.971 99 Q CB 1.332 30.071 28.738 0.002 0.000 1.468 99 Q HN 1.024 nan 8.270 nan 0.000 0.439 100 R N 0.483 120.989 120.500 0.010 0.000 2.594 100 R HA 0.305 4.645 4.340 -0.000 0.000 0.272 100 R C 0.844 177.147 176.300 0.006 0.000 1.074 100 R CA 0.407 56.513 56.100 0.010 0.000 1.105 100 R CB 0.410 30.715 30.300 0.007 0.000 1.008 100 R HN 0.669 nan 8.270 nan 0.000 0.472 101 T N -1.054 113.505 114.554 0.007 0.000 2.976 101 T HA -0.000 4.350 4.350 -0.000 0.000 0.257 101 T C 1.321 176.022 174.700 0.001 0.000 1.051 101 T CA 0.449 62.551 62.100 0.003 0.000 1.141 101 T CB -0.174 68.697 68.868 0.005 0.000 0.881 101 T HN 0.615 nan 8.240 nan 0.000 0.461 102 K N 1.236 121.638 120.400 0.003 0.000 2.090 102 K HA -0.113 4.207 4.320 -0.000 0.000 0.218 102 K C 0.452 177.052 176.600 0.000 0.000 1.055 102 K CA 1.817 58.105 56.287 0.002 0.000 0.941 102 K CB -0.394 32.107 32.500 0.003 0.000 0.722 102 K HN 0.428 nan 8.250 nan 0.000 0.458 103 T N -0.578 113.976 114.554 -0.000 0.000 2.864 103 T HA 0.256 4.606 4.350 -0.000 0.000 0.299 103 T C -1.189 173.510 174.700 -0.003 0.000 1.166 103 T CA -0.953 61.146 62.100 -0.001 0.000 1.007 103 T CB 1.655 70.522 68.868 -0.001 0.000 1.219 103 T HN 0.203 nan 8.240 nan 0.000 0.506 104 N N 0.287 118.985 118.700 -0.003 0.000 2.791 104 N HA -0.115 4.625 4.740 -0.000 0.000 0.250 104 N C -0.256 175.249 175.510 -0.008 0.000 1.082 104 N CA 0.696 53.743 53.050 -0.005 0.000 0.680 104 N CB -1.249 37.236 38.487 -0.003 0.000 0.918 104 N HN 0.877 nan 8.380 nan 0.000 0.555 105 A N 0.199 123.014 122.820 -0.009 0.000 3.003 105 A HA 0.263 4.583 4.320 -0.000 0.000 0.301 105 A C 1.554 179.131 177.584 -0.012 0.000 1.280 105 A CA -0.380 51.650 52.037 -0.013 0.000 0.973 105 A CB 0.285 19.277 19.000 -0.014 0.000 1.110 105 A HN 0.190 nan 8.150 nan 0.000 0.590 106 R N -0.553 119.941 120.500 -0.010 0.000 2.112 106 R HA 0.021 4.361 4.340 -0.000 0.000 0.216 106 R C 0.747 177.041 176.300 -0.009 0.000 1.080 106 R CA 1.419 57.514 56.100 -0.008 0.000 0.996 106 R CB -0.883 29.414 30.300 -0.005 0.000 0.902 106 R HN 0.392 nan 8.270 nan 0.000 0.449 107 T N 0.780 115.328 114.554 -0.011 0.000 3.188 107 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 107 T C 1.105 175.792 174.700 -0.022 0.000 1.077 107 T CA 0.339 62.432 62.100 -0.013 0.000 0.967 107 T CB 0.239 69.102 68.868 -0.010 0.000 1.006 107 T HN -0.002 nan 8.240 nan 0.000 0.552 108 R N 1.331 121.815 120.500 -0.026 0.000 4.494 108 R HA 0.380 4.720 4.340 -0.000 0.000 0.124 108 R C 1.015 177.295 176.300 -0.033 0.000 1.588 108 R CA 0.154 56.230 56.100 -0.039 0.000 1.083 108 R CB -0.112 30.160 30.300 -0.047 0.000 1.313 108 R HN -0.101 nan 8.270 nan 0.000 0.426 109 K N 0.884 121.267 120.400 -0.028 0.000 2.616 109 K HA 0.207 4.527 4.320 -0.000 0.000 0.192 109 K C 0.311 176.901 176.600 -0.016 0.000 1.031 109 K CA 0.593 56.866 56.287 -0.022 0.000 1.004 109 K CB 0.037 32.526 32.500 -0.019 0.000 0.810 109 K HN 0.547 nan 8.250 nan 0.000 0.497 110 G N 1.549 110.341 108.800 -0.015 0.000 2.568 110 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.222 110 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.222 110 G C -2.615 172.280 174.900 -0.008 0.000 1.321 110 G CA -0.729 44.365 45.100 -0.010 0.000 0.893 110 G HN 0.018 nan 8.290 nan 0.000 0.569 111 P HA 0.166 nan 4.420 nan 0.000 0.273 111 P C 0.430 177.727 177.300 -0.005 0.000 1.258 111 P CA 0.098 63.195 63.100 -0.005 0.000 0.802 111 P CB 0.068 31.767 31.700 -0.003 0.000 1.040 112 R N -0.520 119.978 120.500 -0.004 0.000 3.907 112 R HA 0.103 4.443 4.340 -0.000 0.000 0.241 112 R C 0.042 176.340 176.300 -0.004 0.000 1.784 112 R CA -0.287 55.811 56.100 -0.004 0.000 1.509 112 R CB -0.794 29.504 30.300 -0.003 0.000 1.275 112 R HN 0.253 nan 8.270 nan 0.000 0.642 113 K N 0.000 120.397 120.400 -0.004 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 113 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543