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 3i1z_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARIAGINIPD HKHAVIALTS IYGVGKTRSK AILAAAGIAE DVKISELSEG DATA SEQUENCE QIDTLRDEVA KFVVEGDLRR EISMSIKRLM DLGCYRGLRH RRGLPVRGQR DATA SEQUENCE TKTNARTRKG PRKP 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 0.000 177.596 177.584 0.021 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 R N 1.487 121.998 120.500 0.018 0.000 2.083 2 R HA 0.028 4.368 4.340 -0.000 0.000 0.237 2 R C 1.073 177.385 176.300 0.020 0.000 1.137 2 R CA 1.222 57.332 56.100 0.017 0.000 0.951 2 R CB -1.108 29.198 30.300 0.009 0.000 0.851 2 R HN 1.547 nan 8.270 nan 0.000 0.434 3 I N -1.757 118.823 120.570 0.018 0.000 6.313 3 I HA -0.328 3.842 4.170 -0.000 0.000 0.126 3 I C 0.606 176.738 176.117 0.024 0.000 1.413 3 I CA 0.347 61.660 61.300 0.021 0.000 2.511 3 I CB -1.340 36.675 38.000 0.025 0.000 2.664 3 I HN 0.783 nan 8.210 nan 0.000 0.292 4 A N 3.572 126.403 122.820 0.019 0.000 3.669 4 A HA -0.246 4.074 4.320 -0.000 0.000 0.348 4 A C 1.335 178.926 177.584 0.012 0.000 1.734 4 A CA 2.082 54.130 52.037 0.019 0.000 0.908 4 A CB -2.235 16.784 19.000 0.032 0.000 1.468 4 A HN 2.692 nan 8.150 nan 0.000 0.604 5 G N -0.791 108.021 108.800 0.021 0.000 2.349 5 G HA2 0.545 4.505 3.960 -0.000 0.000 0.281 5 G HA3 0.545 4.505 3.960 -0.000 0.000 0.281 5 G C 0.763 175.665 174.900 0.004 0.000 1.182 5 G CA 0.211 45.316 45.100 0.009 0.000 0.899 5 G HN 1.587 nan 8.290 nan 0.000 0.455 6 I N 1.628 122.186 120.570 -0.021 0.000 2.358 6 I HA -0.231 3.939 4.170 -0.000 0.000 0.257 6 I C 1.029 177.144 176.117 -0.003 0.000 1.123 6 I CA -0.431 60.858 61.300 -0.020 0.000 1.393 6 I CB -1.568 36.407 38.000 -0.041 0.000 1.073 6 I HN 0.283 nan 8.210 nan 0.000 0.437 7 N N 1.373 120.079 118.700 0.011 0.000 2.294 7 N HA 0.116 4.856 4.740 -0.000 0.000 0.248 7 N C -0.282 175.258 175.510 0.050 0.000 1.242 7 N CA 0.572 53.652 53.050 0.050 0.000 0.848 7 N CB 0.128 38.688 38.487 0.122 0.000 1.084 7 N HN 0.330 nan 8.380 nan 0.000 0.457 8 I N 4.025 124.627 120.570 0.052 0.000 2.412 8 I HA 0.284 4.454 4.170 -0.000 0.000 0.279 8 I C -2.076 174.077 176.117 0.061 0.000 1.063 8 I CA -1.663 59.666 61.300 0.049 0.000 1.193 8 I CB 0.933 38.958 38.000 0.042 0.000 1.370 8 I HN 0.329 nan 8.210 nan 0.000 0.479 9 P HA 0.643 nan 4.420 nan 0.000 0.292 9 P C -0.996 176.337 177.300 0.055 0.000 1.283 9 P CA -0.201 62.935 63.100 0.061 0.000 0.835 9 P CB 1.772 33.506 31.700 0.056 0.000 1.017 10 D N -0.714 119.730 120.400 0.073 0.000 2.893 10 D HA 0.158 4.798 4.640 -0.000 0.000 0.346 10 D C -0.710 175.659 176.300 0.116 0.000 1.402 10 D CA -0.258 53.769 54.000 0.044 0.000 0.815 10 D CB -0.205 40.589 40.800 -0.011 0.000 1.403 10 D HN 0.526 nan 8.370 nan 0.000 0.484 11 H N -1.481 117.578 119.070 -0.018 0.000 3.047 11 H HA -0.137 4.419 4.556 0.000 0.000 0.263 11 H C -0.501 174.785 175.328 -0.070 0.000 1.168 11 H CA 1.871 57.897 56.048 -0.037 0.000 1.152 11 H CB -0.998 28.747 29.762 -0.028 0.000 1.278 11 H HN 0.210 nan 8.280 nan 0.000 0.339 12 K N -0.257 120.140 120.400 -0.004 0.000 2.439 12 K HA 0.399 4.719 4.320 -0.000 0.000 0.260 12 K C -0.423 176.134 176.600 -0.073 0.000 1.032 12 K CA -1.182 55.058 56.287 -0.079 0.000 0.882 12 K CB 1.515 34.004 32.500 -0.018 0.000 1.420 12 K HN 0.034 nan 8.250 nan 0.000 0.455 13 H N 0.415 119.495 119.070 0.016 0.000 2.871 13 H HA -0.011 4.545 4.556 -0.000 0.000 0.355 13 H C 1.072 176.404 175.328 0.007 0.000 1.092 13 H CA 0.610 56.663 56.048 0.008 0.000 1.420 13 H CB 1.095 30.862 29.762 0.008 0.000 1.400 13 H HN 0.892 nan 8.280 nan 0.000 0.604 14 A N 3.633 126.541 122.820 0.147 0.000 1.940 14 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 14 A C 2.471 180.092 177.584 0.061 0.000 1.176 14 A CA 2.231 54.312 52.037 0.074 0.000 0.631 14 A CB -0.894 18.136 19.000 0.049 0.000 0.814 14 A HN 0.597 nan 8.150 nan 0.000 0.446 15 V N -1.735 118.218 119.914 0.065 0.000 2.358 15 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 15 V C 2.260 178.384 176.094 0.051 0.000 1.047 15 V CA 1.934 64.260 62.300 0.044 0.000 1.035 15 V CB -0.988 30.850 31.823 0.025 0.000 0.658 15 V HN 0.482 nan 8.190 nan 0.000 0.452 16 I N 1.169 121.784 120.570 0.076 0.000 2.406 16 I HA -0.022 4.148 4.170 -0.000 0.000 0.249 16 I C 2.897 179.042 176.117 0.047 0.000 1.122 16 I CA 1.248 62.585 61.300 0.062 0.000 1.431 16 I CB -0.624 37.424 38.000 0.080 0.000 1.087 16 I HN 0.310 nan 8.210 nan 0.000 0.424 17 A N 1.259 124.110 122.820 0.051 0.000 1.902 17 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 17 A C 2.284 179.893 177.584 0.042 0.000 1.181 17 A CA 1.254 53.316 52.037 0.043 0.000 0.623 17 A CB -0.703 18.321 19.000 0.040 0.000 0.818 17 A HN 0.296 nan 8.150 nan 0.000 0.443 18 L N 0.604 121.852 121.223 0.042 0.000 2.043 18 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 18 L C 3.018 179.914 176.870 0.042 0.000 1.075 18 L CA 2.655 57.520 54.840 0.043 0.000 0.752 18 L CB -1.915 40.167 42.059 0.039 0.000 0.891 18 L HN 0.733 nan 8.230 nan 0.000 0.432 19 T N -3.738 110.835 114.554 0.031 0.000 2.822 19 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 19 T C 1.873 176.575 174.700 0.004 0.000 1.064 19 T CA 1.488 63.598 62.100 0.017 0.000 1.131 19 T CB -0.480 68.392 68.868 0.007 0.000 0.858 19 T HN 0.262 nan 8.240 nan 0.000 0.483 20 S N 1.071 116.783 115.700 0.021 0.000 2.465 20 S HA 0.090 4.560 4.470 -0.000 0.000 0.241 20 S C 0.647 175.288 174.600 0.068 0.000 1.000 20 S CA 0.259 58.474 58.200 0.025 0.000 0.964 20 S CB -0.593 62.642 63.200 0.057 0.000 0.763 20 S HN 0.475 nan 8.310 nan 0.000 0.512 21 I N 1.375 122.001 120.570 0.093 0.000 2.519 21 I HA 0.086 4.256 4.170 -0.000 0.000 0.287 21 I C -0.093 176.132 176.117 0.179 0.000 1.047 21 I CA -0.454 60.958 61.300 0.186 0.000 1.381 21 I CB 0.167 38.248 38.000 0.134 0.000 1.417 21 I HN 0.068 nan 8.210 nan 0.000 0.540 22 Y N 4.847 125.160 120.300 0.021 0.000 2.851 22 Y HA 0.434 4.984 4.550 -0.000 0.000 0.369 22 Y C 1.275 177.186 175.900 0.019 0.000 1.226 22 Y CA -0.390 57.721 58.100 0.017 0.000 1.949 22 Y CB -0.337 38.127 38.460 0.006 0.000 2.059 22 Y HN 0.711 nan 8.280 nan 0.000 0.420 23 G N -0.599 108.282 108.800 0.134 0.000 4.718 23 G HA2 0.229 4.189 3.960 -0.000 0.000 0.221 23 G HA3 0.229 4.189 3.960 -0.000 0.000 0.221 23 G C -1.113 173.880 174.900 0.155 0.000 0.720 23 G CA -0.018 45.157 45.100 0.126 0.000 1.094 23 G HN 0.334 nan 8.290 nan 0.000 0.760 24 V N -1.487 118.490 119.914 0.104 0.000 2.686 24 V HA 1.006 5.126 4.120 -0.000 0.000 0.306 24 V C 0.324 176.446 176.094 0.047 0.000 1.065 24 V CA -0.028 62.325 62.300 0.089 0.000 0.894 24 V CB 1.399 33.272 31.823 0.083 0.000 1.004 24 V HN 0.750 nan 8.190 nan 0.000 0.424 25 G N 2.446 111.269 108.800 0.038 0.000 2.938 25 G HA2 0.472 4.432 3.960 -0.000 0.000 0.258 25 G HA3 0.472 4.432 3.960 -0.000 0.000 0.258 25 G C 0.183 175.091 174.900 0.013 0.000 1.356 25 G CA -0.622 44.489 45.100 0.019 0.000 1.052 25 G HN 0.623 nan 8.290 nan 0.000 0.550 26 K N -0.525 119.879 120.400 0.007 0.000 2.063 26 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 26 K C 2.681 179.281 176.600 -0.001 0.000 1.048 26 K CA 1.769 58.059 56.287 0.004 0.000 0.928 26 K CB -0.773 31.729 32.500 0.002 0.000 0.713 26 K HN 0.448 nan 8.250 nan 0.000 0.442 27 T N 0.933 115.484 114.554 -0.005 0.000 2.788 27 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 27 T C 1.866 176.552 174.700 -0.023 0.000 1.044 27 T CA 1.053 63.143 62.100 -0.016 0.000 1.139 27 T CB -0.000 68.855 68.868 -0.022 0.000 0.867 27 T HN 0.262 nan 8.240 nan 0.000 0.454 28 R N 0.828 121.319 120.500 -0.015 0.000 2.193 28 R HA 0.137 4.477 4.340 -0.000 0.000 0.213 28 R C 2.667 178.968 176.300 0.002 0.000 1.055 28 R CA 0.734 56.825 56.100 -0.016 0.000 0.995 28 R CB -0.305 30.002 30.300 0.012 0.000 0.893 28 R HN 0.255 nan 8.270 nan 0.000 0.459 29 S N 0.767 116.472 115.700 0.009 0.000 2.555 29 S HA -0.020 4.450 4.470 -0.000 0.000 0.230 29 S C 1.422 176.025 174.600 0.006 0.000 0.978 29 S CA 0.873 59.081 58.200 0.014 0.000 0.934 29 S CB 0.163 63.373 63.200 0.018 0.000 0.766 29 S HN 0.243 nan 8.310 nan 0.000 0.533 30 K N 0.444 120.842 120.400 -0.004 0.000 2.214 30 K HA 0.296 4.616 4.320 -0.000 0.000 0.201 30 K C 2.091 178.684 176.600 -0.011 0.000 1.049 30 K CA 0.769 57.051 56.287 -0.008 0.000 0.978 30 K CB -0.274 32.218 32.500 -0.013 0.000 0.842 30 K HN 0.275 nan 8.250 nan 0.000 0.474 31 A N 1.545 124.354 122.820 -0.019 0.000 2.248 31 A HA -0.038 4.282 4.320 -0.000 0.000 0.210 31 A C 1.615 179.191 177.584 -0.012 0.000 1.174 31 A CA 0.864 52.887 52.037 -0.023 0.000 0.750 31 A CB -0.412 18.562 19.000 -0.042 0.000 0.780 31 A HN 0.082 nan 8.150 nan 0.000 0.478 32 I N -1.281 119.287 120.570 -0.003 0.000 3.325 32 I HA 0.037 4.207 4.170 -0.000 0.000 0.237 32 I C 2.281 178.401 176.117 0.006 0.000 1.068 32 I CA 0.566 61.870 61.300 0.007 0.000 1.511 32 I CB -1.559 36.451 38.000 0.017 0.000 1.409 32 I HN 0.219 nan 8.210 nan 0.000 0.464 33 L N 1.284 122.511 121.223 0.007 0.000 2.079 33 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 33 L C 2.346 179.217 176.870 0.001 0.000 1.081 33 L CA 1.549 56.393 54.840 0.006 0.000 0.752 33 L CB -0.688 41.375 42.059 0.007 0.000 0.896 33 L HN 0.269 nan 8.230 nan 0.000 0.433 34 A N -0.738 122.081 122.820 -0.003 0.000 2.238 34 A HA 0.350 4.670 4.320 -0.000 0.000 0.208 34 A C 2.007 179.587 177.584 -0.005 0.000 1.177 34 A CA 0.904 52.937 52.037 -0.006 0.000 0.804 34 A CB -0.344 18.651 19.000 -0.009 0.000 0.823 34 A HN 0.349 nan 8.150 nan 0.000 0.482 35 A N -1.639 121.179 122.820 -0.003 0.000 2.431 35 A HA 0.639 4.959 4.320 -0.000 0.000 0.239 35 A C 1.244 178.829 177.584 0.001 0.000 1.230 35 A CA 0.765 52.801 52.037 -0.002 0.000 0.928 35 A CB 0.089 19.088 19.000 -0.003 0.000 1.006 35 A HN 1.009 nan 8.150 nan 0.000 0.520 36 A N -1.457 121.365 122.820 0.002 0.000 2.610 36 A HA 0.496 4.816 4.320 -0.000 0.000 0.290 36 A C 1.388 178.974 177.584 0.002 0.000 1.001 36 A CA 0.704 52.743 52.037 0.003 0.000 1.004 36 A CB -0.843 18.161 19.000 0.006 0.000 1.220 36 A HN 1.661 nan 8.150 nan 0.000 0.507 37 G N 0.038 108.838 108.800 -0.000 0.000 2.205 37 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.269 37 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.269 37 G C 0.198 175.098 174.900 -0.001 0.000 0.977 37 G CA 0.700 45.799 45.100 -0.001 0.000 0.652 37 G HN 0.504 nan 8.290 nan 0.000 0.539 38 I N 1.340 121.910 120.570 0.001 0.000 2.529 38 I HA 0.561 4.731 4.170 -0.000 0.000 0.284 38 I C 1.286 177.403 176.117 -0.001 0.000 1.082 38 I CA -0.476 60.825 61.300 0.002 0.000 1.406 38 I CB 0.309 38.313 38.000 0.005 0.000 1.405 38 I HN 0.295 nan 8.210 nan 0.000 0.548 39 A N 6.110 128.929 122.820 -0.002 0.000 2.256 39 A HA 0.179 4.499 4.320 -0.000 0.000 0.276 39 A C 1.318 178.896 177.584 -0.011 0.000 1.259 39 A CA 0.166 52.198 52.037 -0.009 0.000 0.813 39 A CB 0.186 19.179 19.000 -0.011 0.000 1.200 39 A HN 0.828 nan 8.150 nan 0.000 0.506 40 E N -0.839 119.344 120.200 -0.027 0.000 2.042 40 E HA -0.094 4.256 4.350 -0.000 0.000 0.189 40 E C 0.036 176.608 176.600 -0.046 0.000 0.974 40 E CA 0.984 57.361 56.400 -0.039 0.000 0.806 40 E CB -0.253 29.409 29.700 -0.063 0.000 0.769 40 E HN 0.635 nan 8.360 nan 0.000 0.451 41 D N 1.765 122.112 120.400 -0.087 0.000 2.525 41 D HA 0.012 4.652 4.640 -0.000 0.000 0.229 41 D C 0.333 176.685 176.300 0.087 0.000 1.202 41 D CA -0.406 53.532 54.000 -0.104 0.000 0.828 41 D CB 0.408 40.894 40.800 -0.523 0.000 1.008 41 D HN 0.161 nan 8.370 nan 0.000 0.493 42 V N -0.846 119.100 119.914 0.052 0.000 2.242 42 V HA 0.206 4.326 4.120 -0.000 0.000 0.242 42 V C 0.758 176.887 176.094 0.059 0.000 1.240 42 V CA -1.097 61.233 62.300 0.050 0.000 1.211 42 V CB -0.951 30.885 31.823 0.022 0.000 1.338 42 V HN -0.084 nan 8.190 nan 0.000 0.499 43 K N 2.530 122.977 120.400 0.079 0.000 2.229 43 K HA 0.192 4.512 4.320 -0.000 0.000 0.250 43 K C 0.665 177.260 176.600 -0.008 0.000 1.016 43 K CA -0.092 56.212 56.287 0.027 0.000 0.866 43 K CB 0.554 33.053 32.500 -0.002 0.000 1.028 43 K HN 0.471 nan 8.250 nan 0.000 0.514 44 I N 0.313 120.856 120.570 -0.046 0.000 3.684 44 I HA -0.083 4.087 4.170 -0.000 0.000 0.304 44 I C 1.490 177.570 176.117 -0.060 0.000 1.278 44 I CA 0.855 62.125 61.300 -0.050 0.000 1.272 44 I CB -0.125 37.837 38.000 -0.062 0.000 1.029 44 I HN 0.382 nan 8.210 nan 0.000 0.458 45 S N 0.829 116.488 115.700 -0.067 0.000 3.033 45 S HA 0.057 4.527 4.470 -0.000 0.000 0.258 45 S C 1.138 175.724 174.600 -0.024 0.000 1.207 45 S CA 0.458 58.627 58.200 -0.052 0.000 1.248 45 S CB -0.616 62.552 63.200 -0.053 0.000 0.932 45 S HN 0.502 nan 8.310 nan 0.000 0.472 46 E N -0.118 120.071 120.200 -0.019 0.000 1.452 46 E HA 0.099 4.449 4.350 -0.000 0.000 0.199 46 E C -0.428 176.167 176.600 -0.007 0.000 0.890 46 E CA -0.141 56.253 56.400 -0.008 0.000 1.031 46 E CB -0.677 29.022 29.700 -0.001 0.000 4.262 46 E HN 0.467 nan 8.360 nan 0.000 0.686 47 L N 2.398 123.615 121.223 -0.011 0.000 2.283 47 L HA 0.512 4.852 4.340 -0.000 0.000 0.287 47 L C -0.655 176.210 176.870 -0.009 0.000 1.073 47 L CA -0.243 54.592 54.840 -0.008 0.000 0.822 47 L CB 0.814 42.869 42.059 -0.007 0.000 1.186 47 L HN 0.036 nan 8.230 nan 0.000 0.436 48 S N 3.019 118.716 115.700 -0.005 0.000 2.565 48 S HA 0.009 4.479 4.470 -0.000 0.000 0.276 48 S C 0.935 175.533 174.600 -0.003 0.000 1.326 48 S CA -0.479 57.719 58.200 -0.005 0.000 1.045 48 S CB 1.666 64.864 63.200 -0.003 0.000 0.918 48 S HN 0.758 nan 8.310 nan 0.000 0.505 49 E N 3.294 123.492 120.200 -0.003 0.000 2.086 49 E HA -0.195 4.155 4.350 -0.000 0.000 0.200 49 E C 2.088 178.688 176.600 0.001 0.000 1.012 49 E CA 1.880 58.279 56.400 -0.001 0.000 0.812 49 E CB -0.742 28.957 29.700 -0.001 0.000 0.743 49 E HN 0.854 nan 8.360 nan 0.000 0.453 50 G N -0.347 108.453 108.800 0.001 0.000 2.499 50 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.221 50 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.221 50 G C 1.523 176.425 174.900 0.003 0.000 1.109 50 G CA 0.982 46.083 45.100 0.002 0.000 0.749 50 G HN 0.365 nan 8.290 nan 0.000 0.568 51 Q N -0.934 118.867 119.800 0.002 0.000 2.391 51 Q HA 0.308 4.648 4.340 -0.000 0.000 0.211 51 Q C 2.187 178.190 176.000 0.004 0.000 0.908 51 Q CA -0.131 55.674 55.803 0.003 0.000 0.920 51 Q CB 0.058 28.797 28.738 0.002 0.000 1.056 51 Q HN 0.518 nan 8.270 nan 0.000 0.523 52 I N 1.193 121.765 120.570 0.004 0.000 3.059 52 I HA -0.142 4.028 4.170 -0.000 0.000 0.270 52 I C 0.629 176.752 176.117 0.009 0.000 1.238 52 I CA 0.798 62.102 61.300 0.006 0.000 1.478 52 I CB 0.180 38.183 38.000 0.004 0.000 1.097 52 I HN 0.254 nan 8.210 nan 0.000 0.455 53 D N -1.005 119.400 120.400 0.008 0.000 2.323 53 D HA -0.176 4.464 4.640 -0.000 0.000 0.209 53 D C 1.899 178.205 176.300 0.010 0.000 0.973 53 D CA 1.163 55.169 54.000 0.009 0.000 0.874 53 D CB -0.665 40.139 40.800 0.007 0.000 0.930 53 D HN 0.285 nan 8.370 nan 0.000 0.521 54 T N -1.841 112.718 114.554 0.009 0.000 3.118 54 T HA 0.081 4.431 4.350 -0.000 0.000 0.260 54 T C 1.596 176.304 174.700 0.013 0.000 1.139 54 T CA 0.269 62.375 62.100 0.010 0.000 1.085 54 T CB -0.404 68.468 68.868 0.007 0.000 0.934 54 T HN 0.216 nan 8.240 nan 0.000 0.518 55 L N -0.589 120.642 121.223 0.014 0.000 2.425 55 L HA 0.404 4.744 4.340 -0.000 0.000 0.215 55 L C 2.982 179.867 176.870 0.023 0.000 1.065 55 L CA 0.027 54.879 54.840 0.019 0.000 0.842 55 L CB -0.365 41.705 42.059 0.019 0.000 1.033 55 L HN 0.110 nan 8.230 nan 0.000 0.474 56 R N 0.580 121.092 120.500 0.021 0.000 2.120 56 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 56 R C 1.684 177.998 176.300 0.024 0.000 1.123 56 R CA 2.105 58.219 56.100 0.022 0.000 0.975 56 R CB 0.036 30.346 30.300 0.017 0.000 0.866 56 R HN 0.297 nan 8.270 nan 0.000 0.446 57 D N -0.413 120.001 120.400 0.022 0.000 2.323 57 D HA -0.094 4.546 4.640 -0.000 0.000 0.218 57 D C 1.638 177.955 176.300 0.030 0.000 0.973 57 D CA 0.543 54.557 54.000 0.024 0.000 0.890 57 D CB 0.138 40.949 40.800 0.018 0.000 1.011 57 D HN 0.129 nan 8.370 nan 0.000 0.499 58 E N -0.289 119.927 120.200 0.027 0.000 2.171 58 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 58 E C 1.811 178.436 176.600 0.042 0.000 0.997 58 E CA 0.860 57.276 56.400 0.028 0.000 0.810 58 E CB -0.170 29.542 29.700 0.021 0.000 0.738 58 E HN 0.208 nan 8.360 nan 0.000 0.467 59 V N -0.769 119.174 119.914 0.049 0.000 3.307 59 V HA 0.198 4.317 4.120 -0.000 0.000 0.253 59 V C 1.787 177.935 176.094 0.090 0.000 1.149 59 V CA 1.117 63.461 62.300 0.073 0.000 1.112 59 V CB 0.086 31.949 31.823 0.068 0.000 0.777 59 V HN 0.373 nan 8.190 nan 0.000 0.464 60 A N 0.066 122.924 122.820 0.063 0.000 2.178 60 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 60 A C 2.040 179.663 177.584 0.065 0.000 1.157 60 A CA 1.666 53.734 52.037 0.053 0.000 0.689 60 A CB -0.407 18.613 19.000 0.033 0.000 0.787 60 A HN 0.638 nan 8.150 nan 0.000 0.465 61 K N -1.408 119.044 120.400 0.087 0.000 2.002 61 K HA -0.068 4.252 4.320 -0.000 0.000 0.209 61 K C 0.653 177.354 176.600 0.169 0.000 1.048 61 K CA 0.911 57.260 56.287 0.103 0.000 0.930 61 K CB -0.210 32.347 32.500 0.095 0.000 0.714 61 K HN 0.451 nan 8.250 nan 0.000 0.438 62 F N 1.136 121.093 119.950 0.011 0.000 2.375 62 F HA 0.141 4.668 4.527 -0.000 0.000 0.313 62 F C -0.069 175.740 175.800 0.014 0.000 1.176 62 F CA -1.304 56.703 58.000 0.012 0.000 1.142 62 F CB 0.724 39.732 39.000 0.014 0.000 1.275 62 F HN -0.344 nan 8.300 nan 0.000 0.544 63 V N 5.439 124.901 119.914 -0.754 0.000 2.334 63 V HA 0.440 4.560 4.120 -0.000 0.000 0.267 63 V C -0.209 175.607 176.094 -0.463 0.000 1.040 63 V CA -0.231 61.762 62.300 -0.512 0.000 0.866 63 V CB 0.317 31.864 31.823 -0.460 0.000 1.019 63 V HN 0.691 nan 8.190 nan 0.000 0.468 64 V N 1.639 121.443 119.914 -0.184 0.000 3.156 64 V HA 0.849 4.969 4.120 -0.000 0.000 0.311 64 V C 0.168 176.248 176.094 -0.025 0.000 1.208 64 V CA -0.612 61.648 62.300 -0.066 0.000 1.063 64 V CB 1.810 33.657 31.823 0.039 0.000 1.098 64 V HN 0.668 nan 8.190 nan 0.000 0.452 65 E N 0.423 120.648 120.200 0.042 0.000 3.228 65 E HA -0.281 4.069 4.350 -0.000 0.000 0.299 65 E C 1.220 177.794 176.600 -0.043 0.000 1.446 65 E CA 1.733 58.138 56.400 0.008 0.000 1.835 65 E CB -1.687 27.986 29.700 -0.045 0.000 1.933 65 E HN 1.418 nan 8.360 nan 0.000 0.511 66 G N 0.624 109.370 108.800 -0.090 0.000 2.418 66 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 66 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 66 G C 1.067 175.932 174.900 -0.059 0.000 1.158 66 G CA 1.693 46.744 45.100 -0.081 0.000 0.771 66 G HN 0.426 nan 8.290 nan 0.000 0.545 67 D N -0.251 120.112 120.400 -0.061 0.000 2.178 67 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 67 D C 2.200 178.456 176.300 -0.074 0.000 0.980 67 D CA 0.464 54.426 54.000 -0.064 0.000 0.842 67 D CB -0.062 40.697 40.800 -0.068 0.000 0.948 67 D HN 0.284 nan 8.370 nan 0.000 0.472 68 L N 0.455 121.631 121.223 -0.077 0.000 2.049 68 L HA 0.006 4.346 4.340 -0.000 0.000 0.203 68 L C 1.854 178.698 176.870 -0.042 0.000 1.074 68 L CA 1.354 56.143 54.840 -0.084 0.000 0.749 68 L CB -0.236 41.771 42.059 -0.087 0.000 0.907 68 L HN -0.222 nan 8.230 nan 0.000 0.439 69 R N 0.628 121.119 120.500 -0.015 0.000 2.134 69 R HA -0.249 4.090 4.340 -0.000 0.000 0.248 69 R C 2.218 178.507 176.300 -0.018 0.000 1.143 69 R CA 1.688 57.788 56.100 0.000 0.000 0.957 69 R CB -1.505 28.800 30.300 0.008 0.000 0.867 69 R HN 0.567 nan 8.270 nan 0.000 0.441 70 R N 0.754 121.236 120.500 -0.031 0.000 2.261 70 R HA -0.272 4.068 4.340 -0.000 0.000 0.241 70 R C 1.774 178.053 176.300 -0.035 0.000 1.113 70 R CA 2.400 58.478 56.100 -0.036 0.000 0.908 70 R CB -0.604 29.670 30.300 -0.044 0.000 0.938 70 R HN 0.270 nan 8.270 nan 0.000 0.427 71 E N 0.214 120.389 120.200 -0.042 0.000 2.122 71 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 71 E C 2.264 178.841 176.600 -0.038 0.000 0.977 71 E CA 1.092 57.465 56.400 -0.045 0.000 0.820 71 E CB -0.035 29.628 29.700 -0.062 0.000 0.770 71 E HN 0.558 nan 8.360 nan 0.000 0.462 72 I N 0.688 121.239 120.570 -0.032 0.000 2.142 72 I HA -0.231 3.939 4.170 -0.000 0.000 0.240 72 I C 2.146 178.241 176.117 -0.037 0.000 1.078 72 I CA 0.980 62.265 61.300 -0.025 0.000 1.343 72 I CB -0.346 37.650 38.000 -0.007 0.000 1.046 72 I HN -0.073 nan 8.210 nan 0.000 0.405 73 S N 0.326 116.007 115.700 -0.031 0.000 2.547 73 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 73 S C 1.674 176.246 174.600 -0.047 0.000 0.980 73 S CA 0.969 59.146 58.200 -0.037 0.000 0.941 73 S CB -0.123 63.064 63.200 -0.022 0.000 0.763 73 S HN 0.293 nan 8.310 nan 0.000 0.532 74 M N 1.745 121.318 119.600 -0.045 0.000 2.429 74 M HA 0.059 4.539 4.480 -0.000 0.000 0.265 74 M C 2.177 178.447 176.300 -0.051 0.000 1.120 74 M CA 0.895 56.169 55.300 -0.043 0.000 1.173 74 M CB -0.646 31.933 32.600 -0.035 0.000 1.343 74 M HN 0.299 nan 8.290 nan 0.000 0.464 75 S N 0.038 115.705 115.700 -0.054 0.000 2.368 75 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 75 S C 2.047 176.587 174.600 -0.100 0.000 1.030 75 S CA 1.413 59.577 58.200 -0.059 0.000 0.999 75 S CB -1.152 62.021 63.200 -0.046 0.000 0.844 75 S HN 0.531 nan 8.310 nan 0.000 0.459 76 I N 2.524 123.004 120.570 -0.150 0.000 2.118 76 I HA -0.280 3.890 4.170 -0.000 0.000 0.241 76 I C 2.846 178.862 176.117 -0.168 0.000 1.070 76 I CA 2.040 63.181 61.300 -0.266 0.000 1.327 76 I CB -0.430 37.391 38.000 -0.298 0.000 1.034 76 I HN 0.431 nan 8.210 nan 0.000 0.405 77 K N 1.285 121.624 120.400 -0.102 0.000 2.089 77 K HA -0.291 4.029 4.320 -0.000 0.000 0.210 77 K C 2.339 178.909 176.600 -0.050 0.000 1.048 77 K CA 1.902 58.152 56.287 -0.061 0.000 0.926 77 K CB -0.261 32.212 32.500 -0.043 0.000 0.714 77 K HN 0.187 nan 8.250 nan 0.000 0.448 78 R N 0.761 121.231 120.500 -0.050 0.000 2.080 78 R HA -0.130 4.210 4.340 -0.000 0.000 0.236 78 R C 2.466 178.749 176.300 -0.027 0.000 1.137 78 R CA 1.744 57.824 56.100 -0.033 0.000 0.943 78 R CB -0.374 29.908 30.300 -0.029 0.000 0.846 78 R HN 0.280 nan 8.270 nan 0.000 0.431 79 L N 0.223 121.421 121.223 -0.042 0.000 2.012 79 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 79 L C 2.750 179.617 176.870 -0.005 0.000 1.073 79 L CA 1.665 56.494 54.840 -0.019 0.000 0.748 79 L CB -0.386 41.654 42.059 -0.032 0.000 0.891 79 L HN 0.360 nan 8.230 nan 0.000 0.431 80 M N -0.568 119.020 119.600 -0.020 0.000 2.132 80 M HA -0.196 4.284 4.480 -0.000 0.000 0.263 80 M C 1.702 178.000 176.300 -0.003 0.000 1.065 80 M CA 1.630 56.927 55.300 -0.005 0.000 1.122 80 M CB -0.503 32.092 32.600 -0.008 0.000 1.365 80 M HN 0.165 nan 8.290 nan 0.000 0.411 81 D N 0.618 121.013 120.400 -0.008 0.000 2.263 81 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 81 D C 1.941 178.242 176.300 0.001 0.000 0.971 81 D CA 0.961 54.958 54.000 -0.004 0.000 0.867 81 D CB -0.253 40.543 40.800 -0.008 0.000 0.929 81 D HN 0.308 nan 8.370 nan 0.000 0.492 82 L N -0.310 120.916 121.223 0.004 0.000 2.093 82 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 82 L C 1.563 178.444 176.870 0.017 0.000 1.085 82 L CA 0.977 55.825 54.840 0.012 0.000 0.755 82 L CB -0.413 41.656 42.059 0.017 0.000 0.904 82 L HN 0.219 nan 8.230 nan 0.000 0.435 83 G N -0.752 108.058 108.800 0.017 0.000 2.198 83 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 83 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 83 G C 0.588 175.508 174.900 0.035 0.000 1.042 83 G CA 0.266 45.377 45.100 0.019 0.000 0.791 83 G HN 0.503 nan 8.290 nan 0.000 0.502 84 C N -2.355 116.974 119.300 0.049 0.000 2.388 84 C HA 0.739 5.199 4.460 -0.000 0.000 0.121 84 C C 1.767 176.834 174.990 0.127 0.000 2.876 84 C CA 0.995 60.064 59.018 0.085 0.000 1.770 84 C CB -0.451 27.344 27.740 0.092 0.000 2.242 84 C HN 0.651 nan 8.230 nan 0.000 0.232 85 Y N 1.468 121.784 120.300 0.028 0.000 2.382 85 Y HA 0.271 4.821 4.550 -0.000 0.000 0.263 85 Y C 2.985 178.912 175.900 0.045 0.000 1.103 85 Y CA 1.003 59.120 58.100 0.028 0.000 1.223 85 Y CB -0.602 37.871 38.460 0.021 0.000 1.124 85 Y HN 0.331 nan 8.280 nan 0.000 0.501 86 R N 0.444 121.069 120.500 0.208 0.000 2.178 86 R HA -0.238 4.102 4.340 -0.000 0.000 0.257 86 R C 2.270 178.647 176.300 0.128 0.000 1.163 86 R CA 1.454 57.643 56.100 0.149 0.000 0.981 86 R CB -1.380 29.058 30.300 0.231 0.000 0.878 86 R HN 0.587 nan 8.270 nan 0.000 0.454 87 G N 1.981 110.833 108.800 0.086 0.000 2.480 87 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 87 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 87 G C 1.569 176.479 174.900 0.017 0.000 1.200 87 G CA 0.767 45.903 45.100 0.061 0.000 0.782 87 G HN 0.146 nan 8.290 nan 0.000 0.554 88 L N -0.141 121.044 121.223 -0.063 0.000 2.013 88 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 88 L C 3.208 179.992 176.870 -0.143 0.000 1.073 88 L CA 1.316 56.091 54.840 -0.108 0.000 0.753 88 L CB -0.618 41.347 42.059 -0.157 0.000 0.890 88 L HN 0.097 nan 8.230 nan 0.000 0.432 89 R N -0.520 119.826 120.500 -0.256 0.000 2.083 89 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 89 R C 2.219 178.423 176.300 -0.160 0.000 1.137 89 R CA 1.327 57.275 56.100 -0.253 0.000 0.951 89 R CB -0.994 29.097 30.300 -0.348 0.000 0.851 89 R HN 0.527 nan 8.270 nan 0.000 0.434 90 H N -0.143 118.872 119.070 -0.091 0.000 2.456 90 H HA -0.054 4.502 4.556 0.000 0.000 0.296 90 H C 2.037 177.338 175.328 -0.045 0.000 1.079 90 H CA 1.212 57.230 56.048 -0.051 0.000 1.322 90 H CB 0.102 29.844 29.762 -0.034 0.000 1.388 90 H HN 0.121 nan 8.280 nan 0.000 0.538 91 R N 0.568 121.102 120.500 0.057 0.000 2.276 91 R HA 0.045 4.385 4.340 -0.000 0.000 0.196 91 R C 1.677 177.971 176.300 -0.010 0.000 0.961 91 R CA 0.275 56.386 56.100 0.019 0.000 1.024 91 R CB 0.361 30.665 30.300 0.005 0.000 0.940 91 R HN 0.145 nan 8.270 nan 0.000 0.480 92 R N -1.278 119.201 120.500 -0.036 0.000 2.307 92 R HA 0.197 4.537 4.340 -0.000 0.000 0.200 92 R C 0.311 176.584 176.300 -0.046 0.000 0.893 92 R CA 0.569 56.641 56.100 -0.046 0.000 1.042 92 R CB 1.126 31.383 30.300 -0.072 0.000 1.059 92 R HN 0.277 nan 8.270 nan 0.000 0.530 93 G N 2.116 110.884 108.800 -0.052 0.000 2.289 93 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.280 93 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.280 93 G C -0.291 174.569 174.900 -0.067 0.000 1.089 93 G CA 0.053 45.122 45.100 -0.052 0.000 0.939 93 G HN 0.115 nan 8.290 nan 0.000 0.499 94 L N -0.411 120.752 121.223 -0.100 0.000 2.303 94 L HA 0.556 4.896 4.340 -0.000 0.000 0.256 94 L C -1.862 174.944 176.870 -0.108 0.000 1.034 94 L CA -2.688 52.099 54.840 -0.088 0.000 0.832 94 L CB 2.475 44.487 42.059 -0.079 0.000 1.403 94 L HN -0.108 nan 8.230 nan 0.000 0.419 95 P HA -0.059 nan 4.420 nan 0.000 0.255 95 P C 0.574 177.847 177.300 -0.045 0.000 1.173 95 P CA 0.288 63.359 63.100 -0.048 0.000 0.780 95 P CB 0.363 32.057 31.700 -0.011 0.000 0.758 96 V N 4.636 124.501 119.914 -0.081 0.000 2.788 96 V HA -0.053 4.067 4.120 -0.000 0.000 0.251 96 V C 2.005 178.155 176.094 0.094 0.000 1.068 96 V CA 1.401 63.667 62.300 -0.057 0.000 1.090 96 V CB -0.838 30.868 31.823 -0.195 0.000 0.710 96 V HN 0.470 nan 8.190 nan 0.000 0.467 97 R N 0.467 121.001 120.500 0.057 0.000 2.426 97 R HA 0.343 4.683 4.340 -0.000 0.000 0.263 97 R C 1.526 177.864 176.300 0.063 0.000 0.961 97 R CA 0.631 56.772 56.100 0.068 0.000 1.086 97 R CB 0.316 30.640 30.300 0.040 0.000 1.186 97 R HN 0.553 nan 8.270 nan 0.000 0.537 98 G N 1.018 109.871 108.800 0.089 0.000 2.175 98 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 98 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 98 G C 0.006 174.931 174.900 0.041 0.000 0.982 98 G CA -0.312 44.831 45.100 0.072 0.000 0.641 98 G HN 0.344 nan 8.290 nan 0.000 0.527 99 Q N 0.899 120.717 119.800 0.029 0.000 2.326 99 Q HA 0.366 4.706 4.340 -0.000 0.000 0.314 99 Q C 1.196 177.207 176.000 0.018 0.000 1.091 99 Q CA 0.752 56.566 55.803 0.017 0.000 0.974 99 Q CB 0.278 29.021 28.738 0.008 0.000 1.220 99 Q HN 0.831 nan 8.270 nan 0.000 0.398 100 R N 0.309 120.817 120.500 0.013 0.000 2.758 100 R HA -0.010 4.330 4.340 -0.000 0.000 0.263 100 R C 0.528 176.834 176.300 0.010 0.000 1.010 100 R CA 0.827 56.935 56.100 0.013 0.000 1.114 100 R CB -0.014 30.291 30.300 0.008 0.000 0.985 100 R HN 0.818 nan 8.270 nan 0.000 0.439 101 T N -2.360 112.201 114.554 0.011 0.000 2.978 101 T HA 0.034 4.384 4.350 -0.000 0.000 0.248 101 T C 1.613 176.315 174.700 0.004 0.000 1.018 101 T CA -0.010 62.094 62.100 0.006 0.000 1.026 101 T CB -0.020 68.853 68.868 0.008 0.000 1.032 101 T HN 0.671 nan 8.240 nan 0.000 0.485 102 K N 2.224 122.628 120.400 0.006 0.000 2.127 102 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 102 K C -0.026 176.575 176.600 0.002 0.000 1.047 102 K CA 1.751 58.041 56.287 0.004 0.000 0.927 102 K CB -0.244 32.259 32.500 0.005 0.000 0.716 102 K HN 0.680 nan 8.250 nan 0.000 0.450 103 T N -1.754 112.801 114.554 0.002 0.000 2.885 103 T HA 0.237 4.587 4.350 -0.000 0.000 0.322 103 T C -1.295 173.405 174.700 0.000 0.000 1.387 103 T CA -1.114 60.986 62.100 0.001 0.000 1.041 103 T CB 1.282 70.150 68.868 0.001 0.000 1.287 103 T HN 0.220 nan 8.240 nan 0.000 0.491 104 N N 0.122 118.821 118.700 -0.001 0.000 2.471 104 N HA -0.087 4.653 4.740 -0.000 0.000 0.286 104 N C -0.074 175.434 175.510 -0.003 0.000 1.327 104 N CA 0.819 53.868 53.050 -0.001 0.000 0.657 104 N CB -1.108 37.379 38.487 -0.000 0.000 0.901 104 N HN 1.332 nan 8.380 nan 0.000 0.531 105 A N 1.654 124.471 122.820 -0.005 0.000 2.474 105 A HA 0.185 4.505 4.320 -0.000 0.000 0.249 105 A C 1.468 179.047 177.584 -0.009 0.000 0.891 105 A CA -0.327 51.705 52.037 -0.008 0.000 1.135 105 A CB 0.416 19.410 19.000 -0.010 0.000 1.191 105 A HN 0.306 nan 8.150 nan 0.000 0.471 106 R N 0.442 120.938 120.500 -0.006 0.000 2.226 106 R HA -0.126 4.214 4.340 -0.000 0.000 0.246 106 R C 1.567 177.864 176.300 -0.006 0.000 1.161 106 R CA 2.150 58.247 56.100 -0.006 0.000 0.997 106 R CB -0.914 29.384 30.300 -0.003 0.000 0.870 106 R HN 0.634 nan 8.270 nan 0.000 0.465 107 T N -0.058 114.492 114.554 -0.007 0.000 2.671 107 T HA -0.079 4.271 4.350 -0.000 0.000 0.250 107 T C 1.881 176.575 174.700 -0.010 0.000 1.068 107 T CA 0.983 63.080 62.100 -0.006 0.000 1.177 107 T CB -0.252 68.614 68.868 -0.005 0.000 0.876 107 T HN 0.077 nan 8.240 nan 0.000 0.405 108 R N 1.359 121.849 120.500 -0.018 0.000 2.120 108 R HA 0.072 4.412 4.340 -0.000 0.000 0.234 108 R C 2.231 178.513 176.300 -0.028 0.000 1.123 108 R CA 1.510 57.592 56.100 -0.030 0.000 0.975 108 R CB -0.280 29.990 30.300 -0.050 0.000 0.866 108 R HN 0.339 nan 8.270 nan 0.000 0.446 109 K N -1.486 118.901 120.400 -0.023 0.000 2.076 109 K HA 0.111 4.431 4.320 -0.000 0.000 0.204 109 K C -0.064 176.528 176.600 -0.013 0.000 1.051 109 K CA 0.976 57.251 56.287 -0.020 0.000 0.949 109 K CB 0.134 32.624 32.500 -0.017 0.000 0.726 109 K HN 0.320 nan 8.250 nan 0.000 0.443 110 G N 0.817 109.611 108.800 -0.009 0.000 2.587 110 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 110 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 110 G C -2.936 171.961 174.900 -0.005 0.000 1.236 110 G CA -1.050 44.046 45.100 -0.006 0.000 0.820 110 G HN 0.000 nan 8.290 nan 0.000 0.645 111 P HA 0.300 nan 4.420 nan 0.000 0.268 111 P C 0.541 177.839 177.300 -0.003 0.000 1.205 111 P CA -0.257 62.842 63.100 -0.002 0.000 0.771 111 P CB 0.423 32.123 31.700 -0.001 0.000 0.858 112 R N 1.930 122.429 120.500 -0.002 0.000 2.637 112 R HA 0.315 4.655 4.340 -0.000 0.000 0.269 112 R C -0.315 175.984 176.300 -0.002 0.000 1.089 112 R CA -0.525 55.574 56.100 -0.002 0.000 1.177 112 R CB 0.222 30.520 30.300 -0.002 0.000 1.091 112 R HN 0.190 nan 8.270 nan 0.000 0.540 113 K N 2.573 122.972 120.400 -0.002 0.000 2.316 113 K HA 0.244 4.564 4.320 -0.000 0.000 0.289 113 K C -1.678 174.922 176.600 -0.001 0.000 1.070 113 K CA -1.511 54.775 56.287 -0.001 0.000 0.928 113 K CB 0.285 32.784 32.500 -0.001 0.000 1.039 113 K HN 0.579 nan 8.250 nan 0.000 0.480 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 114 P CB 0.000 31.700 31.700 -0.000 0.000 0.726