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 2qb9_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 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 R N 0.179 120.676 120.500 -0.005 0.000 2.139 2 R HA -0.014 4.326 4.340 -0.000 0.000 0.243 2 R C 1.279 177.561 176.300 -0.031 0.000 1.145 2 R CA 2.143 58.233 56.100 -0.017 0.000 0.976 2 R CB -0.764 29.528 30.300 -0.013 0.000 0.866 2 R HN 0.840 nan 8.270 nan 0.000 0.449 3 I N -2.863 117.693 120.570 -0.023 0.000 4.848 3 I HA -0.518 3.652 4.170 -0.000 0.000 0.040 3 I C 1.424 177.521 176.117 -0.034 0.000 0.633 3 I CA 2.033 63.316 61.300 -0.027 0.000 0.429 3 I CB -1.285 36.694 38.000 -0.035 0.000 0.454 3 I HN 0.355 nan 8.210 nan 0.000 0.152 4 A N -0.422 122.362 122.820 -0.059 0.000 1.780 4 A HA 0.575 4.895 4.320 -0.000 0.000 0.178 4 A C 1.539 179.074 177.584 -0.082 0.000 2.054 4 A CA 0.614 52.613 52.037 -0.063 0.000 1.289 4 A CB -0.964 17.993 19.000 -0.072 0.000 0.942 4 A HN 0.805 nan 8.150 nan 0.000 0.659 5 G N 0.022 108.729 108.800 -0.155 0.000 3.318 5 G HA2 0.354 4.314 3.960 -0.000 0.000 0.230 5 G HA3 0.354 4.314 3.960 -0.000 0.000 0.230 5 G C 0.719 175.554 174.900 -0.108 0.000 1.317 5 G CA 0.721 45.719 45.100 -0.170 0.000 1.197 5 G HN 0.773 nan 8.290 nan 0.000 0.514 6 I N -2.116 118.413 120.570 -0.068 0.000 3.824 6 I HA -0.312 3.858 4.170 -0.000 0.000 0.155 6 I C 0.805 176.898 176.117 -0.040 0.000 0.345 6 I CA 0.668 61.947 61.300 -0.035 0.000 1.249 6 I CB -1.721 36.275 38.000 -0.007 0.000 1.095 6 I HN 0.351 nan 8.210 nan 0.000 0.223 7 N N 2.878 121.528 118.700 -0.084 0.000 2.294 7 N HA 0.173 4.913 4.740 -0.000 0.000 0.248 7 N C 0.507 175.996 175.510 -0.036 0.000 1.242 7 N CA 0.748 53.754 53.050 -0.073 0.000 0.848 7 N CB 0.363 38.754 38.487 -0.160 0.000 1.084 7 N HN 0.499 nan 8.380 nan 0.000 0.457 8 I N -1.218 119.348 120.570 -0.007 0.000 3.137 8 I HA 0.295 4.465 4.170 -0.000 0.000 0.343 8 I C -2.319 173.822 176.117 0.040 0.000 1.394 8 I CA -1.946 59.366 61.300 0.020 0.000 0.952 8 I CB 0.383 38.402 38.000 0.031 0.000 1.921 8 I HN 0.199 nan 8.210 nan 0.000 0.530 9 P HA 0.157 nan 4.420 nan 0.000 0.259 9 P C -0.937 176.411 177.300 0.080 0.000 1.635 9 P CA 0.613 63.738 63.100 0.042 0.000 1.199 9 P CB 0.352 32.063 31.700 0.018 0.000 1.850 10 D N 1.207 121.704 120.400 0.162 0.000 2.654 10 D HA 0.222 4.862 4.640 -0.000 0.000 0.255 10 D C 0.226 176.752 176.300 0.377 0.000 1.101 10 D CA -0.617 53.521 54.000 0.230 0.000 1.116 10 D CB 0.268 41.212 40.800 0.241 0.000 1.348 10 D HN 0.260 nan 8.370 nan 0.000 0.609 11 H N -1.626 117.444 119.070 -0.000 0.000 2.839 11 H HA -0.117 4.439 4.556 0.000 0.000 0.298 11 H C 0.086 175.395 175.328 -0.031 0.000 1.224 11 H CA 1.040 57.082 56.048 -0.011 0.000 1.144 11 H CB -1.094 28.660 29.762 -0.013 0.000 1.372 11 H HN 0.147 nan 8.280 nan 0.000 0.408 12 K N -0.964 119.469 120.400 0.056 0.000 1.911 12 K HA 0.447 4.767 4.320 -0.000 0.000 0.312 12 K C -0.379 176.222 176.600 0.002 0.000 0.948 12 K CA -0.467 55.803 56.287 -0.028 0.000 0.568 12 K CB 1.137 33.641 32.500 0.007 0.000 3.466 12 K HN 0.339 nan 8.250 nan 0.000 1.230 13 H N -0.734 118.348 119.070 0.021 0.000 2.679 13 H HA 0.358 4.914 4.556 -0.000 0.000 0.360 13 H C 0.482 175.815 175.328 0.009 0.000 1.105 13 H CA -0.099 55.955 56.048 0.011 0.000 1.196 13 H CB 2.287 32.055 29.762 0.011 0.000 1.636 13 H HN 0.669 nan 8.280 nan 0.000 0.531 14 A N 3.061 125.950 122.820 0.115 0.000 1.909 14 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 14 A C 1.930 179.542 177.584 0.048 0.000 1.223 14 A CA 2.588 54.655 52.037 0.050 0.000 0.658 14 A CB -0.903 18.102 19.000 0.008 0.000 0.831 14 A HN 0.439 nan 8.150 nan 0.000 0.462 15 V N -0.069 119.873 119.914 0.047 0.000 2.238 15 V HA -0.235 3.885 4.120 -0.000 0.000 0.235 15 V C 2.319 178.449 176.094 0.060 0.000 1.037 15 V CA 1.571 63.895 62.300 0.041 0.000 0.991 15 V CB -1.067 30.773 31.823 0.028 0.000 0.638 15 V HN 0.660 nan 8.190 nan 0.000 0.457 16 I N 0.307 120.926 120.570 0.082 0.000 2.227 16 I HA -0.386 3.784 4.170 -0.000 0.000 0.250 16 I C 2.294 178.448 176.117 0.061 0.000 1.087 16 I CA 2.171 63.515 61.300 0.074 0.000 1.352 16 I CB -0.326 37.726 38.000 0.087 0.000 1.043 16 I HN 0.411 nan 8.210 nan 0.000 0.425 17 A N 0.611 123.472 122.820 0.068 0.000 1.840 17 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 17 A C 2.267 179.873 177.584 0.036 0.000 1.198 17 A CA 1.348 53.416 52.037 0.052 0.000 0.608 17 A CB -1.014 18.023 19.000 0.061 0.000 0.839 17 A HN 0.533 nan 8.150 nan 0.000 0.443 18 L N 0.697 121.940 121.223 0.034 0.000 2.189 18 L HA -0.204 4.136 4.340 -0.000 0.000 0.214 18 L C 2.769 179.652 176.870 0.021 0.000 1.097 18 L CA 2.147 56.998 54.840 0.020 0.000 0.764 18 L CB -0.446 41.626 42.059 0.022 0.000 0.900 18 L HN 0.669 nan 8.230 nan 0.000 0.436 19 T N -4.640 109.935 114.554 0.035 0.000 2.946 19 T HA -0.160 4.190 4.350 -0.000 0.000 0.271 19 T C 1.830 176.556 174.700 0.044 0.000 1.104 19 T CA 1.386 63.514 62.100 0.045 0.000 1.114 19 T CB -0.480 68.418 68.868 0.050 0.000 0.867 19 T HN 0.377 nan 8.240 nan 0.000 0.513 20 S N 1.111 116.827 115.700 0.027 0.000 2.440 20 S HA 0.117 4.587 4.470 -0.000 0.000 0.238 20 S C 0.882 175.460 174.600 -0.037 0.000 1.010 20 S CA 0.387 58.600 58.200 0.021 0.000 0.972 20 S CB -0.672 62.528 63.200 0.001 0.000 0.774 20 S HN 0.628 nan 8.310 nan 0.000 0.501 21 I N 2.540 123.066 120.570 -0.073 0.000 2.671 21 I HA -0.081 4.089 4.170 -0.000 0.000 0.285 21 I C 1.021 177.120 176.117 -0.029 0.000 1.148 21 I CA 0.094 61.298 61.300 -0.160 0.000 1.386 21 I CB 0.029 37.983 38.000 -0.077 0.000 1.406 21 I HN 0.309 nan 8.210 nan 0.000 0.540 22 Y N 4.820 125.123 120.300 0.005 0.000 2.321 22 Y HA -0.288 4.262 4.550 0.000 0.000 0.281 22 Y C 2.268 178.161 175.900 -0.012 0.000 1.200 22 Y CA 0.423 58.520 58.100 -0.005 0.000 1.269 22 Y CB -0.260 38.189 38.460 -0.019 0.000 0.972 22 Y HN 0.787 nan 8.280 nan 0.000 0.550 23 G N -0.427 108.433 108.800 0.099 0.000 2.921 23 G HA2 0.212 4.172 3.960 -0.000 0.000 0.213 23 G HA3 0.212 4.172 3.960 -0.000 0.000 0.213 23 G C 0.228 175.207 174.900 0.132 0.000 1.143 23 G CA 0.526 45.642 45.100 0.027 0.000 0.764 23 G HN 0.161 nan 8.290 nan 0.000 0.542 24 V N -2.027 117.973 119.914 0.143 0.000 2.850 24 V HA 0.996 5.116 4.120 -0.000 0.000 0.315 24 V C 0.237 176.405 176.094 0.123 0.000 1.064 24 V CA -0.188 62.219 62.300 0.178 0.000 0.979 24 V CB 1.494 33.399 31.823 0.137 0.000 1.039 24 V HN 0.261 nan 8.190 nan 0.000 0.452 25 G N 1.222 110.087 108.800 0.107 0.000 3.022 25 G HA2 0.420 4.380 3.960 -0.000 0.000 0.284 25 G HA3 0.420 4.380 3.960 -0.000 0.000 0.284 25 G C 0.052 174.983 174.900 0.053 0.000 1.375 25 G CA -0.678 44.468 45.100 0.077 0.000 0.902 25 G HN 0.627 nan 8.290 nan 0.000 0.538 26 K N -0.585 119.841 120.400 0.043 0.000 2.189 26 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 26 K C 2.463 179.075 176.600 0.020 0.000 1.046 26 K CA 2.183 58.489 56.287 0.031 0.000 0.928 26 K CB -0.561 31.956 32.500 0.028 0.000 0.720 26 K HN 0.486 nan 8.250 nan 0.000 0.458 27 T N 0.172 114.736 114.554 0.017 0.000 2.755 27 T HA -0.021 4.329 4.350 -0.000 0.000 0.251 27 T C 1.951 176.643 174.700 -0.014 0.000 1.044 27 T CA 0.428 62.526 62.100 -0.003 0.000 1.154 27 T CB -0.048 68.813 68.868 -0.012 0.000 0.866 27 T HN 0.137 nan 8.240 nan 0.000 0.416 28 R N 1.123 121.617 120.500 -0.011 0.000 2.105 28 R HA -0.077 4.263 4.340 -0.000 0.000 0.239 28 R C 2.826 179.130 176.300 0.006 0.000 1.135 28 R CA 1.536 57.623 56.100 -0.022 0.000 0.967 28 R CB -0.794 29.520 30.300 0.024 0.000 0.861 28 R HN 0.383 nan 8.270 nan 0.000 0.442 29 S N 0.449 116.165 115.700 0.025 0.000 2.356 29 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 29 S C 1.905 176.511 174.600 0.010 0.000 1.032 29 S CA 1.504 59.719 58.200 0.025 0.000 1.005 29 S CB -0.071 63.150 63.200 0.034 0.000 0.867 29 S HN 0.323 nan 8.310 nan 0.000 0.449 30 K N -0.032 120.370 120.400 0.004 0.000 2.432 30 K HA 0.171 4.491 4.320 -0.000 0.000 0.196 30 K C 1.780 178.372 176.600 -0.014 0.000 1.038 30 K CA 0.770 57.054 56.287 -0.005 0.000 0.986 30 K CB -0.247 32.251 32.500 -0.004 0.000 0.782 30 K HN 0.448 nan 8.250 nan 0.000 0.485 31 A N 0.915 123.724 122.820 -0.018 0.000 1.956 31 A HA 0.044 4.364 4.320 -0.000 0.000 0.212 31 A C 1.872 179.441 177.584 -0.024 0.000 1.188 31 A CA 0.155 52.175 52.037 -0.028 0.000 0.675 31 A CB -0.292 18.681 19.000 -0.045 0.000 0.845 31 A HN 0.369 nan 8.150 nan 0.000 0.455 32 I N 0.180 120.740 120.570 -0.017 0.000 2.423 32 I HA -0.241 3.929 4.170 -0.000 0.000 0.254 32 I C 1.805 177.918 176.117 -0.008 0.000 1.151 32 I CA 1.109 62.404 61.300 -0.008 0.000 1.421 32 I CB -0.019 37.985 38.000 0.007 0.000 1.079 32 I HN 0.324 nan 8.210 nan 0.000 0.431 33 L N 0.385 121.603 121.223 -0.009 0.000 2.265 33 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 33 L C 2.691 179.553 176.870 -0.014 0.000 1.117 33 L CA 0.907 55.740 54.840 -0.012 0.000 0.782 33 L CB -0.884 41.165 42.059 -0.016 0.000 0.914 33 L HN 0.301 nan 8.230 nan 0.000 0.441 34 A N 0.411 123.221 122.820 -0.016 0.000 1.841 34 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 34 A C 2.529 180.104 177.584 -0.014 0.000 1.195 34 A CA 1.605 53.632 52.037 -0.017 0.000 0.611 34 A CB -0.784 18.204 19.000 -0.020 0.000 0.835 34 A HN 0.342 nan 8.150 nan 0.000 0.443 35 A N -0.716 122.095 122.820 -0.014 0.000 2.015 35 A HA 0.320 4.640 4.320 -0.000 0.000 0.219 35 A C 2.178 179.758 177.584 -0.007 0.000 1.163 35 A CA 1.673 53.704 52.037 -0.010 0.000 0.646 35 A CB -0.613 18.381 19.000 -0.010 0.000 0.806 35 A HN 1.059 nan 8.150 nan 0.000 0.448 36 A N -1.321 121.495 122.820 -0.007 0.000 2.275 36 A HA 0.437 4.757 4.320 -0.000 0.000 0.212 36 A C 1.570 179.150 177.584 -0.007 0.000 1.201 36 A CA 0.908 52.942 52.037 -0.005 0.000 0.843 36 A CB -0.938 18.060 19.000 -0.003 0.000 0.873 36 A HN 1.796 nan 8.150 nan 0.000 0.492 37 G N 0.271 109.066 108.800 -0.010 0.000 2.359 37 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.298 37 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.298 37 G C -0.235 174.658 174.900 -0.013 0.000 1.030 37 G CA 0.632 45.725 45.100 -0.011 0.000 1.149 37 G HN 0.377 nan 8.290 nan 0.000 0.512 38 I N -0.466 120.095 120.570 -0.014 0.000 2.689 38 I HA 0.746 4.916 4.170 -0.000 0.000 0.299 38 I C 0.777 176.880 176.117 -0.024 0.000 1.059 38 I CA -0.838 60.452 61.300 -0.017 0.000 1.055 38 I CB 1.335 39.327 38.000 -0.013 0.000 1.243 38 I HN 0.335 nan 8.210 nan 0.000 0.425 39 A N 4.847 127.648 122.820 -0.031 0.000 2.372 39 A HA 0.444 4.764 4.320 -0.000 0.000 0.271 39 A C 0.919 178.465 177.584 -0.063 0.000 1.470 39 A CA 0.179 52.188 52.037 -0.047 0.000 0.827 39 A CB 0.523 19.492 19.000 -0.052 0.000 1.405 39 A HN 0.802 nan 8.150 nan 0.000 0.536 40 E N -1.532 118.605 120.200 -0.106 0.000 2.354 40 E HA -0.010 4.340 4.350 -0.000 0.000 0.203 40 E C 0.525 176.923 176.600 -0.336 0.000 0.841 40 E CA 0.230 56.537 56.400 -0.156 0.000 1.046 40 E CB -0.168 29.445 29.700 -0.145 0.000 1.040 40 E HN 0.593 nan 8.360 nan 0.000 0.504 41 D N 1.914 122.081 120.400 -0.388 0.000 2.378 41 D HA -0.055 4.585 4.640 -0.000 0.000 0.222 41 D C 0.708 176.909 176.300 -0.166 0.000 0.980 41 D CA 0.338 54.001 54.000 -0.563 0.000 0.907 41 D CB -0.044 40.608 40.800 -0.247 0.000 0.899 41 D HN 0.037 nan 8.370 nan 0.000 0.527 42 V N -0.494 119.369 119.914 -0.085 0.000 2.529 42 V HA 0.125 4.245 4.120 -0.000 0.000 0.292 42 V C 0.472 176.609 176.094 0.072 0.000 1.028 42 V CA -0.867 61.435 62.300 0.004 0.000 1.074 42 V CB 0.413 32.227 31.823 -0.014 0.000 0.958 42 V HN -0.222 nan 8.190 nan 0.000 0.481 43 K N 4.187 124.632 120.400 0.075 0.000 2.349 43 K HA 0.386 4.706 4.320 -0.000 0.000 0.289 43 K C 0.778 177.380 176.600 0.004 0.000 1.064 43 K CA -0.241 56.080 56.287 0.056 0.000 0.947 43 K CB 0.848 33.352 32.500 0.006 0.000 1.007 43 K HN 0.691 nan 8.250 nan 0.000 0.478 44 I N 1.423 122.002 120.570 0.014 0.000 2.236 44 I HA -0.396 3.774 4.170 -0.000 0.000 0.249 44 I C 1.956 178.046 176.117 -0.046 0.000 1.102 44 I CA 1.496 62.794 61.300 -0.003 0.000 1.365 44 I CB -0.898 37.113 38.000 0.019 0.000 1.051 44 I HN 0.662 nan 8.210 nan 0.000 0.420 45 S N 1.751 117.382 115.700 -0.115 0.000 2.356 45 S HA -0.237 4.233 4.470 -0.000 0.000 0.223 45 S C 1.886 176.402 174.600 -0.140 0.000 1.032 45 S CA 1.254 59.321 58.200 -0.221 0.000 1.005 45 S CB -0.880 61.968 63.200 -0.585 0.000 0.867 45 S HN 0.674 nan 8.310 nan 0.000 0.449 46 E N 2.056 122.191 120.200 -0.108 0.000 2.274 46 E HA 0.086 4.436 4.350 -0.000 0.000 0.194 46 E C 0.554 177.130 176.600 -0.041 0.000 0.996 46 E CA 0.048 56.409 56.400 -0.065 0.000 0.840 46 E CB -1.005 28.668 29.700 -0.045 0.000 0.772 46 E HN 0.570 nan 8.360 nan 0.000 0.491 47 L N 2.533 123.735 121.223 -0.035 0.000 2.678 47 L HA -0.064 4.276 4.340 -0.000 0.000 0.285 47 L C 0.172 177.030 176.870 -0.020 0.000 1.233 47 L CA 0.095 54.922 54.840 -0.022 0.000 0.920 47 L CB 0.007 42.056 42.059 -0.017 0.000 1.176 47 L HN 0.177 nan 8.230 nan 0.000 0.495 48 S N 2.308 117.999 115.700 -0.015 0.000 2.596 48 S HA -0.025 4.445 4.470 -0.000 0.000 0.260 48 S C 0.929 175.523 174.600 -0.011 0.000 1.336 48 S CA -0.711 57.481 58.200 -0.013 0.000 0.993 48 S CB 1.198 64.392 63.200 -0.010 0.000 0.923 48 S HN 0.655 nan 8.310 nan 0.000 0.567 49 E N 1.780 121.975 120.200 -0.009 0.000 2.012 49 E HA -0.149 4.201 4.350 -0.000 0.000 0.211 49 E C 2.269 178.866 176.600 -0.006 0.000 1.029 49 E CA 2.013 58.409 56.400 -0.007 0.000 0.867 49 E CB -1.250 28.447 29.700 -0.005 0.000 0.790 49 E HN 0.761 nan 8.360 nan 0.000 0.482 50 G N 0.329 109.126 108.800 -0.005 0.000 2.606 50 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.223 50 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.223 50 G C 1.472 176.369 174.900 -0.005 0.000 1.106 50 G CA 1.409 46.506 45.100 -0.005 0.000 0.745 50 G HN 0.394 nan 8.290 nan 0.000 0.597 51 Q N -0.458 119.338 119.800 -0.007 0.000 2.045 51 Q HA -0.159 4.181 4.340 -0.000 0.000 0.206 51 Q C 2.572 178.568 176.000 -0.006 0.000 0.991 51 Q CA 1.530 57.329 55.803 -0.007 0.000 0.851 51 Q CB -0.312 28.421 28.738 -0.009 0.000 0.911 51 Q HN 0.597 nan 8.270 nan 0.000 0.418 52 I N 1.357 121.924 120.570 -0.006 0.000 2.439 52 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 52 I C 1.089 177.204 176.117 -0.003 0.000 1.139 52 I CA 1.372 62.669 61.300 -0.005 0.000 1.438 52 I CB -0.256 37.740 38.000 -0.005 0.000 1.085 52 I HN -0.000 nan 8.210 nan 0.000 0.427 53 D N 0.659 121.056 120.400 -0.004 0.000 2.106 53 D HA -0.236 4.404 4.640 -0.000 0.000 0.191 53 D C 2.356 178.656 176.300 -0.001 0.000 0.997 53 D CA 2.514 56.513 54.000 -0.002 0.000 0.834 53 D CB -1.013 39.785 40.800 -0.003 0.000 0.956 53 D HN 0.536 nan 8.370 nan 0.000 0.448 54 T N -0.341 114.212 114.554 -0.001 0.000 2.720 54 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 54 T C 2.277 176.978 174.700 0.002 0.000 1.037 54 T CA 0.953 63.053 62.100 -0.000 0.000 1.144 54 T CB -0.777 68.090 68.868 -0.002 0.000 0.864 54 T HN 0.144 nan 8.240 nan 0.000 0.444 55 L N 0.921 122.145 121.223 0.001 0.000 1.933 55 L HA -0.177 4.163 4.340 -0.000 0.000 0.220 55 L C 3.243 180.116 176.870 0.006 0.000 1.078 55 L CA 2.122 56.964 54.840 0.003 0.000 0.773 55 L CB -0.781 41.279 42.059 0.001 0.000 0.890 55 L HN 0.194 nan 8.230 nan 0.000 0.434 56 R N 0.076 120.577 120.500 0.002 0.000 2.140 56 R HA -0.259 4.081 4.340 -0.000 0.000 0.250 56 R C 1.976 178.281 176.300 0.007 0.000 1.150 56 R CA 2.170 58.270 56.100 0.001 0.000 0.966 56 R CB -0.757 29.541 30.300 -0.003 0.000 0.869 56 R HN 0.429 nan 8.270 nan 0.000 0.445 57 D N 0.252 120.656 120.400 0.006 0.000 2.092 57 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 57 D C 1.915 178.224 176.300 0.015 0.000 0.994 57 D CA 1.434 55.439 54.000 0.009 0.000 0.828 57 D CB -0.002 40.802 40.800 0.006 0.000 0.963 57 D HN 0.114 nan 8.370 nan 0.000 0.450 58 E N -0.386 119.823 120.200 0.016 0.000 2.106 58 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 58 E C 1.885 178.509 176.600 0.040 0.000 0.984 58 E CA 0.362 56.775 56.400 0.022 0.000 0.806 58 E CB -0.326 29.383 29.700 0.014 0.000 0.750 58 E HN 0.180 nan 8.360 nan 0.000 0.458 59 V N 0.072 120.011 119.914 0.042 0.000 3.141 59 V HA -0.028 4.092 4.120 -0.000 0.000 0.265 59 V C 1.868 178.000 176.094 0.064 0.000 1.126 59 V CA 1.425 63.765 62.300 0.067 0.000 1.141 59 V CB -0.507 31.344 31.823 0.047 0.000 0.743 59 V HN 0.401 nan 8.190 nan 0.000 0.492 60 A N -0.144 122.700 122.820 0.041 0.000 2.178 60 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 60 A C 2.131 179.743 177.584 0.046 0.000 1.157 60 A CA 1.348 53.404 52.037 0.031 0.000 0.689 60 A CB -0.290 18.722 19.000 0.020 0.000 0.787 60 A HN 0.534 nan 8.150 nan 0.000 0.465 61 K N -0.655 119.789 120.400 0.073 0.000 2.025 61 K HA 0.087 4.407 4.320 -0.000 0.000 0.211 61 K C 0.575 177.269 176.600 0.157 0.000 1.029 61 K CA -0.099 56.245 56.287 0.095 0.000 0.948 61 K CB -1.136 31.418 32.500 0.091 0.000 0.768 61 K HN 0.352 nan 8.250 nan 0.000 0.446 62 F N 3.093 123.045 119.950 0.002 0.000 2.629 62 F HA -0.066 4.461 4.527 -0.000 0.000 0.377 62 F C 0.212 176.016 175.800 0.007 0.000 1.101 62 F CA -0.674 57.329 58.000 0.005 0.000 1.301 62 F CB 0.157 39.160 39.000 0.006 0.000 1.062 62 F HN -0.207 nan 8.300 nan 0.000 0.583 63 V N 6.916 126.593 119.914 -0.395 0.000 2.655 63 V HA 0.373 4.493 4.120 -0.000 0.000 0.300 63 V C 0.101 175.905 176.094 -0.483 0.000 1.044 63 V CA 0.333 62.413 62.300 -0.367 0.000 1.095 63 V CB 0.518 32.158 31.823 -0.305 0.000 0.952 63 V HN 0.730 nan 8.190 nan 0.000 0.485 64 V N 1.152 120.930 119.914 -0.226 0.000 3.206 64 V HA 0.788 4.908 4.120 -0.000 0.000 0.305 64 V C 0.047 176.119 176.094 -0.037 0.000 1.257 64 V CA -0.823 61.390 62.300 -0.145 0.000 1.057 64 V CB 1.724 33.493 31.823 -0.090 0.000 1.075 64 V HN 0.725 nan 8.190 nan 0.000 0.443 65 E N 1.067 121.305 120.200 0.062 0.000 3.360 65 E HA -0.355 3.995 4.350 -0.000 0.000 0.397 65 E C 1.390 178.079 176.600 0.149 0.000 1.549 65 E CA 2.104 58.652 56.400 0.247 0.000 1.539 65 E CB -1.860 27.918 29.700 0.130 0.000 1.621 65 E HN 1.640 nan 8.360 nan 0.000 0.465 66 G N 2.167 111.037 108.800 0.117 0.000 2.812 66 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.218 66 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.218 66 G C 1.086 175.991 174.900 0.008 0.000 1.287 66 G CA 2.040 47.170 45.100 0.050 0.000 0.796 66 G HN 0.580 nan 8.290 nan 0.000 0.649 67 D N 0.267 120.661 120.400 -0.010 0.000 2.200 67 D HA -0.163 4.477 4.640 -0.000 0.000 0.192 67 D C 2.527 178.799 176.300 -0.046 0.000 1.008 67 D CA 1.147 55.128 54.000 -0.031 0.000 0.872 67 D CB -0.150 40.624 40.800 -0.044 0.000 0.923 67 D HN 0.302 nan 8.370 nan 0.000 0.447 68 L N 0.588 121.779 121.223 -0.053 0.000 1.982 68 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 68 L C 2.623 179.466 176.870 -0.045 0.000 1.078 68 L CA 0.866 55.666 54.840 -0.067 0.000 0.749 68 L CB -0.341 41.669 42.059 -0.081 0.000 0.894 68 L HN -0.081 nan 8.230 nan 0.000 0.436 69 R N -0.035 120.446 120.500 -0.032 0.000 2.261 69 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 69 R C 2.089 178.359 176.300 -0.049 0.000 1.141 69 R CA 1.128 57.198 56.100 -0.051 0.000 1.001 69 R CB -0.684 29.569 30.300 -0.079 0.000 0.866 69 R HN 0.345 nan 8.270 nan 0.000 0.468 70 R N 0.924 121.401 120.500 -0.038 0.000 2.041 70 R HA 0.002 4.342 4.340 -0.000 0.000 0.221 70 R C 2.084 178.361 176.300 -0.039 0.000 1.196 70 R CA 1.097 57.176 56.100 -0.035 0.000 0.969 70 R CB -0.414 29.871 30.300 -0.026 0.000 0.858 70 R HN 0.094 nan 8.270 nan 0.000 0.444 71 E N 0.203 120.381 120.200 -0.038 0.000 2.209 71 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 71 E C 1.715 178.290 176.600 -0.041 0.000 0.993 71 E CA 1.090 57.468 56.400 -0.037 0.000 0.819 71 E CB -0.047 29.631 29.700 -0.037 0.000 0.745 71 E HN 0.339 nan 8.360 nan 0.000 0.477 72 I N 0.608 121.151 120.570 -0.046 0.000 2.530 72 I HA -0.218 3.952 4.170 -0.000 0.000 0.257 72 I C 1.852 177.933 176.117 -0.060 0.000 1.179 72 I CA 1.181 62.453 61.300 -0.047 0.000 1.440 72 I CB -0.004 37.968 38.000 -0.045 0.000 1.087 72 I HN -0.058 nan 8.210 nan 0.000 0.440 73 S N -0.362 115.301 115.700 -0.061 0.000 2.458 73 S HA -0.012 4.458 4.470 -0.000 0.000 0.223 73 S C 1.832 176.389 174.600 -0.071 0.000 1.019 73 S CA 0.676 58.831 58.200 -0.075 0.000 0.937 73 S CB -0.100 63.061 63.200 -0.065 0.000 0.788 73 S HN 0.319 nan 8.310 nan 0.000 0.511 74 M N 2.488 122.057 119.600 -0.052 0.000 2.073 74 M HA -0.095 4.385 4.480 -0.000 0.000 0.258 74 M C 2.398 178.672 176.300 -0.043 0.000 1.070 74 M CA 1.787 57.063 55.300 -0.041 0.000 1.103 74 M CB -2.263 30.319 32.600 -0.030 0.000 1.321 74 M HN 0.413 nan 8.290 nan 0.000 0.405 75 S N 0.946 116.621 115.700 -0.043 0.000 2.351 75 S HA -0.131 4.339 4.470 -0.000 0.000 0.220 75 S C 2.120 176.684 174.600 -0.061 0.000 1.035 75 S CA 1.606 59.784 58.200 -0.037 0.000 1.031 75 S CB -1.202 61.983 63.200 -0.026 0.000 0.928 75 S HN 0.503 nan 8.310 nan 0.000 0.433 76 I N 2.161 122.662 120.570 -0.115 0.000 2.163 76 I HA -0.225 3.946 4.170 -0.000 0.000 0.243 76 I C 2.820 178.832 176.117 -0.175 0.000 1.085 76 I CA 1.693 62.853 61.300 -0.233 0.000 1.347 76 I CB -0.471 37.307 38.000 -0.369 0.000 1.044 76 I HN 0.288 nan 8.210 nan 0.000 0.408 77 K N 1.122 121.450 120.400 -0.120 0.000 2.044 77 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 77 K C 2.345 178.919 176.600 -0.042 0.000 1.049 77 K CA 1.556 57.798 56.287 -0.075 0.000 0.927 77 K CB -0.062 32.405 32.500 -0.056 0.000 0.713 77 K HN 0.200 nan 8.250 nan 0.000 0.443 78 R N 0.383 120.863 120.500 -0.033 0.000 2.171 78 R HA -0.218 4.122 4.340 -0.000 0.000 0.232 78 R C 2.426 178.728 176.300 0.003 0.000 1.116 78 R CA 2.430 58.523 56.100 -0.011 0.000 0.901 78 R CB -0.985 29.312 30.300 -0.006 0.000 0.850 78 R HN 0.214 nan 8.270 nan 0.000 0.431 79 L N 0.271 121.502 121.223 0.013 0.000 2.034 79 L HA -0.313 4.027 4.340 -0.000 0.000 0.217 79 L C 2.734 179.631 176.870 0.044 0.000 1.077 79 L CA 1.728 56.594 54.840 0.044 0.000 0.769 79 L CB -0.747 41.363 42.059 0.085 0.000 0.890 79 L HN 0.294 nan 8.230 nan 0.000 0.435 80 M N 0.677 120.296 119.600 0.031 0.000 2.084 80 M HA -0.217 4.263 4.480 -0.000 0.000 0.259 80 M C 1.556 177.865 176.300 0.015 0.000 1.072 80 M CA 2.265 57.581 55.300 0.027 0.000 1.107 80 M CB -0.924 31.677 32.600 0.002 0.000 1.299 80 M HN 0.401 nan 8.290 nan 0.000 0.413 81 D N -0.023 120.380 120.400 0.005 0.000 2.332 81 D HA 0.018 4.658 4.640 -0.000 0.000 0.244 81 D C 1.469 177.774 176.300 0.009 0.000 1.136 81 D CA 0.386 54.389 54.000 0.004 0.000 0.884 81 D CB -0.285 40.514 40.800 -0.002 0.000 0.906 81 D HN 0.360 nan 8.370 nan 0.000 0.520 82 L N -0.335 120.898 121.223 0.016 0.000 2.349 82 L HA 0.273 4.613 4.340 -0.000 0.000 0.200 82 L C 1.295 178.180 176.870 0.025 0.000 1.064 82 L CA 0.927 55.779 54.840 0.020 0.000 0.821 82 L CB 0.201 42.275 42.059 0.026 0.000 1.027 82 L HN 0.363 nan 8.230 nan 0.000 0.476 83 G N 0.086 108.904 108.800 0.030 0.000 2.145 83 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.176 83 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.176 83 G C 0.011 174.941 174.900 0.049 0.000 1.013 83 G CA -0.042 45.079 45.100 0.033 0.000 0.689 83 G HN 0.437 nan 8.290 nan 0.000 0.506 84 C N -2.357 116.978 119.300 0.059 0.000 2.399 84 C HA 0.762 5.222 4.460 -0.000 0.000 0.348 84 C C 1.560 176.617 174.990 0.112 0.000 1.183 84 C CA -0.790 58.281 59.018 0.089 0.000 2.023 84 C CB 0.805 28.595 27.740 0.082 0.000 2.361 84 C HN 0.415 nan 8.230 nan 0.000 0.521 85 Y N 1.119 121.424 120.300 0.008 0.000 2.228 85 Y HA -0.167 4.383 4.550 -0.000 0.000 0.285 85 Y C 2.685 178.576 175.900 -0.014 0.000 1.178 85 Y CA 2.204 60.301 58.100 -0.005 0.000 1.202 85 Y CB -0.352 38.102 38.460 -0.010 0.000 0.974 85 Y HN 0.750 nan 8.280 nan 0.000 0.527 86 R N -0.915 119.631 120.500 0.076 0.000 2.096 86 R HA -0.168 4.172 4.340 -0.000 0.000 0.229 86 R C 2.639 178.944 176.300 0.009 0.000 1.134 86 R CA 1.491 57.604 56.100 0.021 0.000 0.917 86 R CB -1.258 29.110 30.300 0.114 0.000 0.832 86 R HN 0.460 nan 8.270 nan 0.000 0.430 87 G N 1.134 110.018 108.800 0.140 0.000 2.446 87 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 87 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 87 G C 1.490 176.434 174.900 0.073 0.000 1.168 87 G CA 0.803 46.038 45.100 0.226 0.000 0.771 87 G HN 0.151 nan 8.290 nan 0.000 0.551 88 L N -0.125 121.075 121.223 -0.037 0.000 2.089 88 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 88 L C 3.192 179.945 176.870 -0.194 0.000 1.079 88 L CA 1.164 55.941 54.840 -0.104 0.000 0.758 88 L CB -0.368 41.614 42.059 -0.127 0.000 0.891 88 L HN 0.096 nan 8.230 nan 0.000 0.433 89 R N -0.711 119.585 120.500 -0.340 0.000 2.073 89 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 89 R C 2.257 178.387 176.300 -0.283 0.000 1.134 89 R CA 1.307 57.164 56.100 -0.405 0.000 0.952 89 R CB -0.943 29.030 30.300 -0.545 0.000 0.850 89 R HN 0.528 nan 8.270 nan 0.000 0.433 90 H N 0.905 119.915 119.070 -0.101 0.000 2.289 90 H HA -0.160 4.396 4.556 0.000 0.000 0.296 90 H C 2.224 177.517 175.328 -0.057 0.000 1.091 90 H CA 2.139 58.147 56.048 -0.066 0.000 1.274 90 H CB -0.187 29.545 29.762 -0.050 0.000 1.364 90 H HN 0.164 nan 8.280 nan 0.000 0.490 91 R N 1.302 121.842 120.500 0.067 0.000 2.091 91 R HA -0.082 4.258 4.340 -0.000 0.000 0.238 91 R C 1.824 178.119 176.300 -0.008 0.000 1.136 91 R CA 1.314 57.426 56.100 0.021 0.000 0.959 91 R CB -0.268 30.036 30.300 0.007 0.000 0.856 91 R HN 0.044 nan 8.270 nan 0.000 0.437 92 R N 0.313 120.790 120.500 -0.038 0.000 2.313 92 R HA 0.161 4.501 4.340 -0.000 0.000 0.199 92 R C 0.963 177.236 176.300 -0.045 0.000 0.958 92 R CA 0.740 56.812 56.100 -0.047 0.000 1.047 92 R CB -0.205 30.052 30.300 -0.072 0.000 0.955 92 R HN 0.680 nan 8.270 nan 0.000 0.481 93 G N 1.491 110.268 108.800 -0.038 0.000 2.180 93 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.263 93 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.263 93 G C 0.236 175.103 174.900 -0.054 0.000 0.989 93 G CA 0.407 45.489 45.100 -0.030 0.000 0.692 93 G HN 0.244 nan 8.290 nan 0.000 0.526 94 L N 1.263 122.431 121.223 -0.093 0.000 2.421 94 L HA 0.398 4.738 4.340 -0.000 0.000 0.263 94 L C -1.392 175.400 176.870 -0.130 0.000 1.122 94 L CA -2.296 52.485 54.840 -0.098 0.000 0.804 94 L CB 0.778 42.772 42.059 -0.107 0.000 1.150 94 L HN -0.080 nan 8.230 nan 0.000 0.457 95 P HA -0.033 nan 4.420 nan 0.000 0.262 95 P C 0.511 177.741 177.300 -0.117 0.000 1.199 95 P CA 0.071 63.122 63.100 -0.081 0.000 0.763 95 P CB 0.887 32.566 31.700 -0.035 0.000 0.790 96 V N 4.231 124.053 119.914 -0.154 0.000 2.599 96 V HA -0.008 4.112 4.120 -0.000 0.000 0.245 96 V C 2.126 178.201 176.094 -0.031 0.000 1.046 96 V CA 1.218 63.416 62.300 -0.170 0.000 1.065 96 V CB -1.141 30.508 31.823 -0.289 0.000 0.703 96 V HN 0.379 nan 8.190 nan 0.000 0.464 97 R N 1.480 121.973 120.500 -0.013 0.000 2.362 97 R HA 0.222 4.562 4.340 -0.000 0.000 0.204 97 R C 1.185 177.503 176.300 0.031 0.000 1.088 97 R CA 0.522 56.633 56.100 0.018 0.000 1.121 97 R CB -1.065 29.244 30.300 0.016 0.000 0.954 97 R HN 0.627 nan 8.270 nan 0.000 0.478 98 G N 1.216 110.044 108.800 0.048 0.000 2.381 98 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.281 98 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.281 98 G C -0.509 174.413 174.900 0.037 0.000 0.984 98 G CA 0.051 45.190 45.100 0.065 0.000 1.339 98 G HN 0.351 nan 8.290 nan 0.000 0.485 99 Q N -0.895 118.921 119.800 0.027 0.000 2.576 99 Q HA 0.725 5.065 4.340 -0.000 0.000 0.249 99 Q C 0.749 176.760 176.000 0.018 0.000 1.041 99 Q CA -0.872 54.941 55.803 0.016 0.000 0.928 99 Q CB 0.825 29.567 28.738 0.007 0.000 1.302 99 Q HN 0.715 nan 8.270 nan 0.000 0.504 100 R N -0.591 119.916 120.500 0.012 0.000 2.196 100 R HA 0.260 4.600 4.340 -0.000 0.000 0.340 100 R C 0.356 176.660 176.300 0.007 0.000 1.043 100 R CA 0.088 56.195 56.100 0.011 0.000 0.883 100 R CB 0.273 30.578 30.300 0.008 0.000 1.078 100 R HN 0.736 nan 8.270 nan 0.000 0.462 101 T N -0.233 114.326 114.554 0.009 0.000 3.023 101 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 101 T C 1.561 176.263 174.700 0.003 0.000 1.093 101 T CA 0.601 62.703 62.100 0.004 0.000 1.129 101 T CB -0.033 68.838 68.868 0.004 0.000 0.899 101 T HN 0.692 nan 8.240 nan 0.000 0.491 102 K N 1.991 122.394 120.400 0.005 0.000 2.113 102 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 102 K C 0.312 176.913 176.600 0.002 0.000 1.047 102 K CA 1.614 57.904 56.287 0.004 0.000 0.928 102 K CB -0.198 32.305 32.500 0.005 0.000 0.716 102 K HN 0.673 nan 8.250 nan 0.000 0.446 103 T N -2.202 112.353 114.554 0.002 0.000 2.802 103 T HA 0.311 4.661 4.350 -0.000 0.000 0.311 103 T C -1.355 173.346 174.700 0.001 0.000 1.405 103 T CA -0.954 61.146 62.100 0.001 0.000 1.016 103 T CB 1.198 70.067 68.868 0.002 0.000 1.352 103 T HN 0.268 nan 8.240 nan 0.000 0.498 104 N N -0.297 118.403 118.700 0.000 0.000 2.422 104 N HA 0.105 4.845 4.740 -0.000 0.000 0.289 104 N C 0.015 175.525 175.510 -0.001 0.000 1.385 104 N CA 0.928 53.978 53.050 0.000 0.000 0.639 104 N CB -1.214 37.274 38.487 0.001 0.000 0.914 104 N HN 1.358 nan 8.380 nan 0.000 0.516 105 A N 1.017 123.836 122.820 -0.002 0.000 2.504 105 A HA 0.180 4.500 4.320 -0.000 0.000 0.233 105 A C 1.594 179.175 177.584 -0.005 0.000 1.079 105 A CA -0.322 51.712 52.037 -0.005 0.000 1.080 105 A CB 0.384 19.380 19.000 -0.007 0.000 1.144 105 A HN 0.254 nan 8.150 nan 0.000 0.491 106 R N 0.429 120.927 120.500 -0.003 0.000 2.154 106 R HA -0.140 4.200 4.340 -0.000 0.000 0.248 106 R C 1.679 177.977 176.300 -0.003 0.000 1.155 106 R CA 2.167 58.265 56.100 -0.003 0.000 0.979 106 R CB -1.159 29.140 30.300 -0.002 0.000 0.869 106 R HN 0.536 nan 8.270 nan 0.000 0.452 107 T N 0.691 115.244 114.554 -0.002 0.000 2.668 107 T HA -0.116 4.234 4.350 -0.000 0.000 0.258 107 T C 1.863 176.562 174.700 -0.002 0.000 1.051 107 T CA 1.434 63.533 62.100 -0.001 0.000 1.155 107 T CB -0.204 68.664 68.868 0.001 0.000 0.864 107 T HN 0.146 nan 8.240 nan 0.000 0.413 108 R N 2.562 123.060 120.500 -0.004 0.000 2.113 108 R HA -0.075 4.266 4.340 -0.000 0.000 0.231 108 R C 1.071 177.366 176.300 -0.009 0.000 1.129 108 R CA 1.619 57.715 56.100 -0.007 0.000 0.915 108 R CB -0.438 29.852 30.300 -0.017 0.000 0.837 108 R HN 0.553 nan 8.270 nan 0.000 0.430 109 K N -0.757 119.636 120.400 -0.012 0.000 2.148 109 K HA 0.428 4.748 4.320 -0.000 0.000 0.239 109 K C 0.211 176.806 176.600 -0.008 0.000 1.018 109 K CA -0.364 55.915 56.287 -0.012 0.000 0.923 109 K CB 0.497 32.988 32.500 -0.015 0.000 1.117 109 K HN 0.200 nan 8.250 nan 0.000 0.477 110 G N 0.899 109.694 108.800 -0.008 0.000 2.647 110 G HA2 0.073 4.033 3.960 -0.000 0.000 0.234 110 G HA3 0.073 4.033 3.960 -0.000 0.000 0.234 110 G C -1.444 173.453 174.900 -0.005 0.000 1.252 110 G CA -1.099 43.997 45.100 -0.006 0.000 0.846 110 G HN 0.620 nan 8.290 nan 0.000 0.589 111 P HA -0.017 nan 4.420 nan 0.000 0.199 111 P C 0.085 177.383 177.300 -0.004 0.000 1.169 111 P CA 0.713 63.811 63.100 -0.004 0.000 0.900 111 P CB 0.312 32.010 31.700 -0.003 0.000 0.733 112 R N 0.375 120.873 120.500 -0.003 0.000 2.338 112 R HA 0.352 4.692 4.340 -0.000 0.000 0.317 112 R C 0.449 176.747 176.300 -0.003 0.000 0.968 112 R CA -0.371 55.727 56.100 -0.003 0.000 0.849 112 R CB 1.259 31.558 30.300 -0.003 0.000 1.128 112 R HN 0.303 nan 8.270 nan 0.000 0.448 113 K N 3.256 123.654 120.400 -0.003 0.000 3.202 113 K HA 0.185 4.505 4.320 -0.000 0.000 0.206 113 K C -1.478 175.120 176.600 -0.003 0.000 1.142 113 K CA -0.919 55.365 56.287 -0.004 0.000 0.979 113 K CB 0.529 33.026 32.500 -0.004 0.000 0.863 113 K HN 0.527 nan 8.250 nan 0.000 0.479 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 114 P CB 0.000 31.699 31.700 -0.002 0.000 0.726