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 2qbd_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 0.000 177.581 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 R N 0.373 120.866 120.500 -0.011 0.000 2.105 2 R HA 0.065 4.405 4.340 -0.000 0.000 0.239 2 R C 1.256 177.532 176.300 -0.041 0.000 1.135 2 R CA 2.170 58.255 56.100 -0.026 0.000 0.967 2 R CB -0.832 29.456 30.300 -0.021 0.000 0.861 2 R HN 0.888 nan 8.270 nan 0.000 0.442 3 I N -2.285 118.268 120.570 -0.029 0.000 4.904 3 I HA -0.511 3.659 4.170 -0.000 0.000 0.038 3 I C 1.562 177.655 176.117 -0.040 0.000 0.635 3 I CA 1.615 62.897 61.300 -0.031 0.000 0.225 3 I CB -1.434 36.545 38.000 -0.035 0.000 0.329 3 I HN 0.233 nan 8.210 nan 0.000 0.150 4 A N 1.136 123.920 122.820 -0.061 0.000 2.015 4 A HA 0.428 4.748 4.320 -0.000 0.000 0.219 4 A C 1.046 178.580 177.584 -0.083 0.000 1.163 4 A CA 1.931 53.928 52.037 -0.067 0.000 0.646 4 A CB -0.610 18.338 19.000 -0.088 0.000 0.806 4 A HN 1.886 nan 8.150 nan 0.000 0.448 5 G N -2.202 106.534 108.800 -0.107 0.000 2.046 5 G HA2 0.418 4.378 3.960 -0.000 0.000 0.245 5 G HA3 0.418 4.378 3.960 -0.000 0.000 0.245 5 G C 0.144 174.977 174.900 -0.111 0.000 1.723 5 G CA -0.297 44.746 45.100 -0.095 0.000 0.909 5 G HN 0.563 nan 8.290 nan 0.000 0.737 6 I N -0.120 120.418 120.570 -0.054 0.000 4.848 6 I HA -0.411 3.759 4.170 -0.000 0.000 0.040 6 I C 1.311 177.404 176.117 -0.040 0.000 0.633 6 I CA 1.914 63.196 61.300 -0.029 0.000 0.429 6 I CB -1.351 36.649 38.000 -0.000 0.000 0.454 6 I HN 0.818 nan 8.210 nan 0.000 0.152 7 N N 3.521 122.174 118.700 -0.078 0.000 1.531 7 N HA -0.045 4.695 4.740 -0.000 0.000 0.357 7 N C -0.094 175.397 175.510 -0.031 0.000 1.248 7 N CA 0.804 53.814 53.050 -0.066 0.000 0.793 7 N CB -0.294 38.085 38.487 -0.181 0.000 1.023 7 N HN 0.531 nan 8.380 nan 0.000 0.521 8 I N -0.298 120.273 120.570 0.001 0.000 2.802 8 I HA 0.323 4.493 4.170 -0.000 0.000 0.307 8 I C -2.288 173.847 176.117 0.029 0.000 1.232 8 I CA -2.192 59.116 61.300 0.014 0.000 1.060 8 I CB 0.490 38.502 38.000 0.020 0.000 1.866 8 I HN 0.166 nan 8.210 nan 0.000 0.568 9 P HA 0.227 nan 4.420 nan 0.000 0.269 9 P C -0.898 176.447 177.300 0.075 0.000 1.263 9 P CA 0.615 63.740 63.100 0.043 0.000 0.813 9 P CB 0.967 32.685 31.700 0.030 0.000 0.868 10 D N 1.766 122.242 120.400 0.126 0.000 2.592 10 D HA 0.200 4.840 4.640 -0.000 0.000 0.263 10 D C 0.189 176.720 176.300 0.385 0.000 1.132 10 D CA -0.340 53.809 54.000 0.249 0.000 0.996 10 D CB 0.877 41.893 40.800 0.360 0.000 1.442 10 D HN 0.352 nan 8.370 nan 0.000 0.486 11 H N -1.383 117.698 119.070 0.019 0.000 2.958 11 H HA -0.133 4.423 4.556 -0.000 0.000 0.274 11 H C -0.368 174.969 175.328 0.016 0.000 1.184 11 H CA 1.047 57.106 56.048 0.018 0.000 1.143 11 H CB -1.048 28.719 29.762 0.008 0.000 1.297 11 H HN 0.046 nan 8.280 nan 0.000 0.356 12 K N -0.136 120.340 120.400 0.128 0.000 2.466 12 K HA 0.421 4.741 4.320 -0.000 0.000 0.260 12 K C -0.014 176.676 176.600 0.150 0.000 1.011 12 K CA -0.799 55.531 56.287 0.071 0.000 0.871 12 K CB 1.284 33.807 32.500 0.038 0.000 1.404 12 K HN 0.356 nan 8.250 nan 0.000 0.450 13 H N 0.202 119.283 119.070 0.019 0.000 2.764 13 H HA 0.065 4.621 4.556 -0.000 0.000 0.341 13 H C 1.278 176.610 175.328 0.006 0.000 1.072 13 H CA 0.038 56.091 56.048 0.008 0.000 1.444 13 H CB 1.298 31.063 29.762 0.005 0.000 1.458 13 H HN 0.783 nan 8.280 nan 0.000 0.572 14 A N 4.297 127.183 122.820 0.110 0.000 1.909 14 A HA -0.288 4.032 4.320 -0.000 0.000 0.221 14 A C 2.362 179.975 177.584 0.048 0.000 1.223 14 A CA 2.688 54.757 52.037 0.052 0.000 0.658 14 A CB -1.220 17.788 19.000 0.014 0.000 0.831 14 A HN 0.612 nan 8.150 nan 0.000 0.462 15 V N -0.100 119.847 119.914 0.054 0.000 2.250 15 V HA -0.357 3.763 4.120 -0.000 0.000 0.240 15 V C 2.340 178.458 176.094 0.038 0.000 1.025 15 V CA 2.075 64.397 62.300 0.037 0.000 0.999 15 V CB -1.485 30.365 31.823 0.044 0.000 0.646 15 V HN 0.669 nan 8.190 nan 0.000 0.470 16 I N 1.221 121.822 120.570 0.051 0.000 2.113 16 I HA -0.360 3.810 4.170 -0.000 0.000 0.242 16 I C 2.572 178.708 176.117 0.032 0.000 1.057 16 I CA 2.693 64.013 61.300 0.034 0.000 1.314 16 I CB -0.702 37.311 38.000 0.021 0.000 1.022 16 I HN 0.464 nan 8.210 nan 0.000 0.408 17 A N 0.817 123.662 122.820 0.042 0.000 1.948 17 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 17 A C 2.370 179.972 177.584 0.029 0.000 1.177 17 A CA 2.090 54.151 52.037 0.039 0.000 0.636 17 A CB -1.058 17.973 19.000 0.053 0.000 0.815 17 A HN 0.655 nan 8.150 nan 0.000 0.449 18 L N -0.090 121.147 121.223 0.023 0.000 2.141 18 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 18 L C 2.908 179.782 176.870 0.008 0.000 1.094 18 L CA 1.825 56.669 54.840 0.008 0.000 0.763 18 L CB -0.384 41.674 42.059 -0.002 0.000 0.908 18 L HN 0.684 nan 8.230 nan 0.000 0.437 19 T N -4.600 109.964 114.554 0.017 0.000 3.025 19 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 19 T C 1.824 176.554 174.700 0.050 0.000 1.126 19 T CA 1.228 63.344 62.100 0.027 0.000 1.105 19 T CB -0.274 68.610 68.868 0.027 0.000 0.884 19 T HN 0.238 nan 8.240 nan 0.000 0.522 20 S N 1.013 116.741 115.700 0.046 0.000 2.440 20 S HA 0.099 4.569 4.470 -0.000 0.000 0.238 20 S C 0.860 175.514 174.600 0.089 0.000 1.010 20 S CA 0.382 58.626 58.200 0.073 0.000 0.972 20 S CB -0.693 62.537 63.200 0.050 0.000 0.774 20 S HN 0.628 nan 8.310 nan 0.000 0.501 21 I N 2.147 122.730 120.570 0.022 0.000 2.668 21 I HA -0.092 4.078 4.170 -0.000 0.000 0.285 21 I C 0.984 177.171 176.117 0.117 0.000 1.168 21 I CA 0.175 61.449 61.300 -0.044 0.000 1.424 21 I CB 0.205 38.184 38.000 -0.034 0.000 1.377 21 I HN 0.317 nan 8.210 nan 0.000 0.560 22 Y N 4.495 124.816 120.300 0.035 0.000 2.639 22 Y HA -0.178 4.372 4.550 0.000 0.000 0.289 22 Y C 2.064 177.993 175.900 0.049 0.000 1.155 22 Y CA -0.002 58.119 58.100 0.034 0.000 1.379 22 Y CB -0.187 38.288 38.460 0.025 0.000 0.967 22 Y HN 0.828 nan 8.280 nan 0.000 0.569 23 G N -0.302 108.615 108.800 0.194 0.000 2.945 23 G HA2 0.208 4.168 3.960 -0.000 0.000 0.225 23 G HA3 0.208 4.168 3.960 -0.000 0.000 0.225 23 G C 0.028 175.063 174.900 0.224 0.000 1.046 23 G CA 0.337 45.548 45.100 0.185 0.000 0.842 23 G HN 0.109 nan 8.290 nan 0.000 0.543 24 V N -1.006 119.002 119.914 0.157 0.000 2.612 24 V HA 0.953 5.073 4.120 -0.000 0.000 0.301 24 V C 0.346 176.478 176.094 0.063 0.000 1.046 24 V CA -0.258 62.099 62.300 0.096 0.000 0.946 24 V CB 1.312 33.143 31.823 0.013 0.000 1.003 24 V HN 0.208 nan 8.190 nan 0.000 0.459 25 G N 1.651 110.469 108.800 0.029 0.000 2.932 25 G HA2 0.414 4.374 3.960 -0.000 0.000 0.283 25 G HA3 0.414 4.374 3.960 -0.000 0.000 0.283 25 G C 0.243 175.141 174.900 -0.004 0.000 1.336 25 G CA -0.657 44.459 45.100 0.027 0.000 1.056 25 G HN 0.729 nan 8.290 nan 0.000 0.522 26 K N -0.528 119.875 120.400 0.005 0.000 2.059 26 K HA -0.139 4.181 4.320 -0.000 0.000 0.212 26 K C 2.539 179.128 176.600 -0.020 0.000 1.050 26 K CA 2.346 58.632 56.287 -0.002 0.000 0.927 26 K CB -0.834 31.669 32.500 0.006 0.000 0.714 26 K HN 0.472 nan 8.250 nan 0.000 0.447 27 T N 1.052 115.592 114.554 -0.023 0.000 2.708 27 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 27 T C 1.973 176.622 174.700 -0.085 0.000 1.037 27 T CA 0.948 63.024 62.100 -0.040 0.000 1.146 27 T CB -0.074 68.778 68.868 -0.027 0.000 0.865 27 T HN 0.184 nan 8.240 nan 0.000 0.435 28 R N 0.833 121.254 120.500 -0.132 0.000 2.081 28 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 28 R C 2.874 179.073 176.300 -0.169 0.000 1.131 28 R CA 1.469 57.423 56.100 -0.245 0.000 0.960 28 R CB -0.928 29.144 30.300 -0.381 0.000 0.856 28 R HN 0.377 nan 8.270 nan 0.000 0.436 29 S N 0.436 116.076 115.700 -0.101 0.000 2.368 29 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 29 S C 1.869 176.440 174.600 -0.049 0.000 1.029 29 S CA 1.181 59.343 58.200 -0.063 0.000 0.988 29 S CB -0.025 63.157 63.200 -0.029 0.000 0.838 29 S HN 0.250 nan 8.310 nan 0.000 0.462 30 K N 0.025 120.401 120.400 -0.041 0.000 2.360 30 K HA 0.041 4.361 4.320 -0.000 0.000 0.201 30 K C 1.735 178.311 176.600 -0.039 0.000 1.046 30 K CA 0.919 57.188 56.287 -0.030 0.000 0.945 30 K CB -0.171 32.316 32.500 -0.021 0.000 0.750 30 K HN 0.476 nan 8.250 nan 0.000 0.464 31 A N 0.404 123.188 122.820 -0.059 0.000 2.013 31 A HA 0.087 4.407 4.320 -0.000 0.000 0.204 31 A C 1.789 179.333 177.584 -0.066 0.000 1.262 31 A CA -0.126 51.874 52.037 -0.061 0.000 0.800 31 A CB -0.138 18.817 19.000 -0.075 0.000 0.909 31 A HN 0.274 nan 8.150 nan 0.000 0.472 32 I N 0.018 120.537 120.570 -0.086 0.000 2.226 32 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 32 I C 2.170 178.258 176.117 -0.048 0.000 1.100 32 I CA 1.242 62.496 61.300 -0.077 0.000 1.374 32 I CB -0.066 37.877 38.000 -0.095 0.000 1.057 32 I HN 0.338 nan 8.210 nan 0.000 0.413 33 L N 0.722 121.920 121.223 -0.041 0.000 1.970 33 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 33 L C 2.863 179.717 176.870 -0.027 0.000 1.071 33 L CA 1.679 56.502 54.840 -0.029 0.000 0.751 33 L CB -0.970 41.075 42.059 -0.024 0.000 0.889 33 L HN 0.326 nan 8.230 nan 0.000 0.432 34 A N -0.044 122.760 122.820 -0.028 0.000 1.873 34 A HA -0.266 4.053 4.320 -0.000 0.000 0.218 34 A C 2.494 180.065 177.584 -0.022 0.000 1.193 34 A CA 2.106 54.129 52.037 -0.024 0.000 0.629 34 A CB -0.987 17.999 19.000 -0.023 0.000 0.826 34 A HN 0.453 nan 8.150 nan 0.000 0.447 35 A N -0.681 122.124 122.820 -0.025 0.000 2.024 35 A HA 0.169 4.489 4.320 -0.000 0.000 0.220 35 A C 2.155 179.729 177.584 -0.017 0.000 1.164 35 A CA 1.983 54.008 52.037 -0.021 0.000 0.643 35 A CB -0.683 18.302 19.000 -0.025 0.000 0.806 35 A HN 1.224 nan 8.150 nan 0.000 0.451 36 A N -1.651 121.158 122.820 -0.019 0.000 2.345 36 A HA 0.454 4.774 4.320 -0.000 0.000 0.225 36 A C 1.525 179.100 177.584 -0.014 0.000 1.243 36 A CA 0.918 52.946 52.037 -0.015 0.000 0.875 36 A CB -0.976 18.014 19.000 -0.016 0.000 0.929 36 A HN 1.877 nan 8.150 nan 0.000 0.502 37 G N 0.065 108.856 108.800 -0.016 0.000 2.272 37 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.280 37 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.280 37 G C -0.217 174.673 174.900 -0.017 0.000 1.067 37 G CA 0.523 45.614 45.100 -0.015 0.000 0.902 37 G HN 0.384 nan 8.290 nan 0.000 0.500 38 I N -0.439 120.120 120.570 -0.019 0.000 2.608 38 I HA 0.754 4.924 4.170 -0.000 0.000 0.295 38 I C 0.853 176.955 176.117 -0.025 0.000 1.049 38 I CA -0.890 60.398 61.300 -0.021 0.000 1.063 38 I CB 1.188 39.177 38.000 -0.019 0.000 1.248 38 I HN 0.263 nan 8.210 nan 0.000 0.424 39 A N 4.917 127.719 122.820 -0.030 0.000 2.495 39 A HA 0.416 4.736 4.320 -0.000 0.000 0.260 39 A C 0.854 178.414 177.584 -0.040 0.000 1.608 39 A CA 0.373 52.387 52.037 -0.039 0.000 0.834 39 A CB 0.450 19.421 19.000 -0.050 0.000 1.526 39 A HN 0.823 nan 8.150 nan 0.000 0.578 40 E N -1.866 118.298 120.200 -0.059 0.000 2.502 40 E HA -0.015 4.335 4.350 -0.000 0.000 0.206 40 E C 0.723 177.243 176.600 -0.134 0.000 0.821 40 E CA 0.639 57.006 56.400 -0.054 0.000 1.354 40 E CB 0.024 29.705 29.700 -0.032 0.000 1.336 40 E HN 0.801 nan 8.360 nan 0.000 0.675 41 D N 1.839 122.099 120.400 -0.233 0.000 2.378 41 D HA -0.077 4.563 4.640 -0.000 0.000 0.222 41 D C 0.818 176.905 176.300 -0.355 0.000 0.980 41 D CA 0.215 53.916 54.000 -0.499 0.000 0.907 41 D CB -0.243 40.358 40.800 -0.331 0.000 0.899 41 D HN -0.003 nan 8.370 nan 0.000 0.527 42 V N -1.275 118.542 119.914 -0.162 0.000 2.508 42 V HA 0.173 4.293 4.120 -0.000 0.000 0.281 42 V C 0.227 176.312 176.094 -0.015 0.000 1.041 42 V CA -1.173 61.082 62.300 -0.076 0.000 1.016 42 V CB 0.648 32.442 31.823 -0.048 0.000 0.984 42 V HN -0.078 nan 8.190 nan 0.000 0.478 43 K N 4.405 124.810 120.400 0.008 0.000 2.315 43 K HA 0.298 4.618 4.320 -0.000 0.000 0.291 43 K C 0.924 177.530 176.600 0.010 0.000 1.074 43 K CA -0.334 55.978 56.287 0.041 0.000 0.936 43 K CB 0.840 33.353 32.500 0.021 0.000 1.049 43 K HN 0.738 nan 8.250 nan 0.000 0.471 44 I N 0.903 121.489 120.570 0.026 0.000 2.236 44 I HA -0.406 3.764 4.170 -0.000 0.000 0.249 44 I C 2.064 178.182 176.117 0.001 0.000 1.102 44 I CA 1.510 62.819 61.300 0.015 0.000 1.365 44 I CB -1.260 36.757 38.000 0.028 0.000 1.051 44 I HN 0.561 nan 8.210 nan 0.000 0.420 45 S N 2.336 118.030 115.700 -0.010 0.000 2.351 45 S HA -0.265 4.205 4.470 -0.000 0.000 0.220 45 S C 1.761 176.316 174.600 -0.074 0.000 1.035 45 S CA 1.462 59.628 58.200 -0.058 0.000 1.031 45 S CB -1.076 61.991 63.200 -0.221 0.000 0.928 45 S HN 0.738 nan 8.310 nan 0.000 0.433 46 E N 1.204 121.353 120.200 -0.086 0.000 2.494 46 E HA 0.276 4.626 4.350 -0.000 0.000 0.193 46 E C 0.405 176.982 176.600 -0.038 0.000 1.074 46 E CA -0.318 56.043 56.400 -0.065 0.000 0.867 46 E CB -0.374 29.285 29.700 -0.069 0.000 0.924 46 E HN 0.312 nan 8.360 nan 0.000 0.502 47 L N 1.837 123.042 121.223 -0.029 0.000 2.483 47 L HA 0.091 4.431 4.340 -0.000 0.000 0.276 47 L C -0.042 176.818 176.870 -0.017 0.000 1.213 47 L CA 0.367 55.195 54.840 -0.020 0.000 0.843 47 L CB 0.446 42.498 42.059 -0.013 0.000 1.107 47 L HN 0.136 nan 8.230 nan 0.000 0.487 48 S N 3.142 118.832 115.700 -0.016 0.000 2.525 48 S HA -0.038 4.432 4.470 -0.000 0.000 0.285 48 S C 1.109 175.703 174.600 -0.011 0.000 1.283 48 S CA -0.242 57.950 58.200 -0.013 0.000 1.072 48 S CB 0.905 64.097 63.200 -0.013 0.000 0.867 48 S HN 0.635 nan 8.310 nan 0.000 0.492 49 E N 4.536 124.730 120.200 -0.009 0.000 2.048 49 E HA -0.192 4.158 4.350 -0.000 0.000 0.202 49 E C 2.149 178.746 176.600 -0.006 0.000 1.021 49 E CA 2.183 58.579 56.400 -0.007 0.000 0.825 49 E CB -1.052 28.645 29.700 -0.005 0.000 0.756 49 E HN 0.767 nan 8.360 nan 0.000 0.454 50 G N 0.147 108.943 108.800 -0.006 0.000 2.503 50 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.221 50 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.221 50 G C 1.513 176.409 174.900 -0.007 0.000 1.131 50 G CA 1.052 46.148 45.100 -0.006 0.000 0.756 50 G HN 0.408 nan 8.290 nan 0.000 0.572 51 Q N -0.717 119.078 119.800 -0.008 0.000 2.437 51 Q HA 0.014 4.354 4.340 -0.000 0.000 0.210 51 Q C 2.314 178.309 176.000 -0.008 0.000 0.972 51 Q CA 0.368 56.166 55.803 -0.009 0.000 0.903 51 Q CB -0.013 28.718 28.738 -0.011 0.000 0.967 51 Q HN 0.467 nan 8.270 nan 0.000 0.486 52 I N 0.955 121.520 120.570 -0.007 0.000 2.400 52 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 52 I C 1.135 177.249 176.117 -0.006 0.000 1.109 52 I CA 1.265 62.561 61.300 -0.006 0.000 1.425 52 I CB -0.260 37.738 38.000 -0.004 0.000 1.094 52 I HN 0.075 nan 8.210 nan 0.000 0.425 53 D N -0.385 120.012 120.400 -0.005 0.000 2.311 53 D HA -0.171 4.469 4.640 -0.000 0.000 0.212 53 D C 1.945 178.242 176.300 -0.004 0.000 0.972 53 D CA 1.588 55.585 54.000 -0.005 0.000 0.887 53 D CB -0.199 40.599 40.800 -0.004 0.000 0.915 53 D HN 0.376 nan 8.370 nan 0.000 0.497 54 T N 0.078 114.629 114.554 -0.006 0.000 2.809 54 T HA -0.024 4.326 4.350 -0.000 0.000 0.260 54 T C 2.124 176.821 174.700 -0.006 0.000 1.039 54 T CA 0.379 62.476 62.100 -0.006 0.000 1.141 54 T CB -0.475 68.389 68.868 -0.007 0.000 0.869 54 T HN 0.119 nan 8.240 nan 0.000 0.437 55 L N 0.819 122.037 121.223 -0.008 0.000 1.963 55 L HA -0.188 4.152 4.340 -0.000 0.000 0.220 55 L C 3.004 179.870 176.870 -0.007 0.000 1.076 55 L CA 1.821 56.656 54.840 -0.010 0.000 0.772 55 L CB -0.824 41.229 42.059 -0.010 0.000 0.892 55 L HN 0.138 nan 8.230 nan 0.000 0.435 56 R N 0.317 120.814 120.500 -0.006 0.000 2.133 56 R HA -0.257 4.083 4.340 -0.000 0.000 0.245 56 R C 1.977 178.278 176.300 0.002 0.000 1.137 56 R CA 2.546 58.643 56.100 -0.004 0.000 0.947 56 R CB -0.380 29.917 30.300 -0.005 0.000 0.865 56 R HN 0.367 nan 8.270 nan 0.000 0.437 57 D N -0.497 119.904 120.400 0.002 0.000 2.104 57 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 57 D C 1.780 178.087 176.300 0.010 0.000 0.994 57 D CA 1.547 55.550 54.000 0.005 0.000 0.830 57 D CB -0.003 40.798 40.800 0.003 0.000 0.959 57 D HN 0.376 nan 8.370 nan 0.000 0.452 58 E N -0.474 119.730 120.200 0.007 0.000 2.158 58 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 58 E C 1.892 178.503 176.600 0.020 0.000 0.982 58 E CA 0.123 56.529 56.400 0.010 0.000 0.823 58 E CB 0.195 29.893 29.700 -0.003 0.000 0.766 58 E HN 0.038 nan 8.360 nan 0.000 0.468 59 V N 0.453 120.376 119.914 0.015 0.000 2.913 59 V HA -0.095 4.025 4.120 -0.000 0.000 0.260 59 V C 1.911 178.044 176.094 0.065 0.000 1.098 59 V CA 1.534 63.852 62.300 0.030 0.000 1.121 59 V CB -0.193 31.636 31.823 0.011 0.000 0.714 59 V HN 0.400 nan 8.190 nan 0.000 0.487 60 A N -0.344 122.504 122.820 0.047 0.000 2.121 60 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 60 A C 2.138 179.762 177.584 0.066 0.000 1.154 60 A CA 1.136 53.200 52.037 0.046 0.000 0.679 60 A CB -0.323 18.693 19.000 0.026 0.000 0.795 60 A HN 0.498 nan 8.150 nan 0.000 0.458 61 K N -0.736 119.718 120.400 0.090 0.000 2.025 61 K HA 0.016 4.336 4.320 -0.000 0.000 0.207 61 K C 0.245 176.949 176.600 0.173 0.000 1.049 61 K CA 0.403 56.757 56.287 0.112 0.000 0.933 61 K CB -0.539 32.030 32.500 0.116 0.000 0.714 61 K HN 0.435 nan 8.250 nan 0.000 0.438 62 F N 1.174 121.124 119.950 -0.000 0.000 2.418 62 F HA 0.074 4.601 4.527 -0.000 0.000 0.341 62 F C 0.448 176.249 175.800 0.002 0.000 1.120 62 F CA -1.022 56.980 58.000 0.002 0.000 1.232 62 F CB 0.689 39.691 39.000 0.004 0.000 1.175 62 F HN -0.342 nan 8.300 nan 0.000 0.569 63 V N 5.381 125.191 119.914 -0.173 0.000 2.583 63 V HA 0.425 4.545 4.120 -0.000 0.000 0.287 63 V C -0.112 175.979 176.094 -0.005 0.000 1.051 63 V CA -0.237 62.004 62.300 -0.098 0.000 1.010 63 V CB 0.949 32.669 31.823 -0.171 0.000 0.988 63 V HN 0.643 nan 8.190 nan 0.000 0.478 64 V N 1.651 121.583 119.914 0.029 0.000 3.158 64 V HA 0.670 4.790 4.120 -0.000 0.000 0.311 64 V C 1.041 177.171 176.094 0.061 0.000 1.181 64 V CA -0.629 61.708 62.300 0.061 0.000 1.054 64 V CB 1.630 33.482 31.823 0.047 0.000 1.085 64 V HN 0.766 nan 8.190 nan 0.000 0.446 65 E N 1.566 121.834 120.200 0.113 0.000 2.813 65 E HA -0.409 3.941 4.350 -0.000 0.000 0.233 65 E C 1.674 178.336 176.600 0.102 0.000 0.922 65 E CA 2.495 59.004 56.400 0.181 0.000 1.351 65 E CB -1.831 28.014 29.700 0.241 0.000 1.349 65 E HN 1.379 nan 8.360 nan 0.000 0.485 66 G N 2.739 111.581 108.800 0.070 0.000 2.912 66 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.214 66 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.214 66 G C 1.103 176.017 174.900 0.024 0.000 1.341 66 G CA 1.640 46.765 45.100 0.042 0.000 0.794 66 G HN 0.469 nan 8.290 nan 0.000 0.691 67 D N 0.304 120.710 120.400 0.011 0.000 2.309 67 D HA -0.051 4.589 4.640 -0.000 0.000 0.212 67 D C 2.348 178.642 176.300 -0.010 0.000 0.968 67 D CA 0.360 54.358 54.000 -0.004 0.000 0.882 67 D CB 0.059 40.851 40.800 -0.014 0.000 0.918 67 D HN 0.297 nan 8.370 nan 0.000 0.503 68 L N 1.228 122.452 121.223 0.002 0.000 1.925 68 L HA -0.167 4.173 4.340 -0.000 0.000 0.214 68 L C 2.621 179.491 176.870 0.000 0.000 1.091 68 L CA 1.120 55.959 54.840 -0.002 0.000 0.768 68 L CB -0.095 41.980 42.059 0.028 0.000 0.887 68 L HN -0.157 nan 8.230 nan 0.000 0.433 69 R N -0.340 120.171 120.500 0.017 0.000 2.133 69 R HA -0.276 4.064 4.340 -0.000 0.000 0.247 69 R C 2.234 178.530 176.300 -0.007 0.000 1.151 69 R CA 1.729 57.833 56.100 0.005 0.000 0.971 69 R CB -0.851 29.457 30.300 0.013 0.000 0.866 69 R HN 0.360 nan 8.270 nan 0.000 0.447 70 R N 1.557 122.055 120.500 -0.003 0.000 2.094 70 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 70 R C 2.034 178.322 176.300 -0.019 0.000 1.137 70 R CA 2.188 58.282 56.100 -0.010 0.000 0.943 70 R CB -0.407 29.889 30.300 -0.006 0.000 0.850 70 R HN 0.387 nan 8.270 nan 0.000 0.433 71 E N -0.498 119.688 120.200 -0.022 0.000 2.112 71 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 71 E C 2.063 178.644 176.600 -0.033 0.000 0.979 71 E CA 0.881 57.264 56.400 -0.029 0.000 0.814 71 E CB -0.133 29.547 29.700 -0.034 0.000 0.762 71 E HN 0.428 nan 8.360 nan 0.000 0.460 72 I N 0.659 121.211 120.570 -0.031 0.000 2.300 72 I HA -0.334 3.836 4.170 -0.000 0.000 0.252 72 I C 1.858 177.947 176.117 -0.046 0.000 1.119 72 I CA 1.136 62.417 61.300 -0.032 0.000 1.384 72 I CB 0.079 38.066 38.000 -0.022 0.000 1.062 72 I HN 0.111 nan 8.210 nan 0.000 0.426 73 S N 0.015 115.687 115.700 -0.047 0.000 2.388 73 S HA -0.049 4.420 4.470 -0.000 0.000 0.223 73 S C 1.898 176.458 174.600 -0.066 0.000 1.034 73 S CA 0.793 58.954 58.200 -0.064 0.000 0.963 73 S CB -0.070 63.099 63.200 -0.051 0.000 0.827 73 S HN 0.318 nan 8.310 nan 0.000 0.481 74 M N 2.333 121.905 119.600 -0.048 0.000 2.113 74 M HA -0.185 4.295 4.480 -0.000 0.000 0.255 74 M C 2.530 178.802 176.300 -0.046 0.000 1.073 74 M CA 2.012 57.287 55.300 -0.041 0.000 1.091 74 M CB -1.871 30.710 32.600 -0.031 0.000 1.309 74 M HN 0.512 nan 8.290 nan 0.000 0.407 75 S N 0.861 116.534 115.700 -0.046 0.000 2.359 75 S HA -0.177 4.293 4.470 -0.000 0.000 0.222 75 S C 1.951 176.514 174.600 -0.062 0.000 1.038 75 S CA 1.642 59.817 58.200 -0.042 0.000 1.051 75 S CB -1.198 61.982 63.200 -0.034 0.000 0.944 75 S HN 0.476 nan 8.310 nan 0.000 0.433 76 I N 2.348 122.852 120.570 -0.109 0.000 2.087 76 I HA -0.305 3.865 4.170 -0.000 0.000 0.240 76 I C 2.923 178.948 176.117 -0.154 0.000 1.054 76 I CA 2.083 63.255 61.300 -0.213 0.000 1.311 76 I CB -0.509 37.284 38.000 -0.345 0.000 1.024 76 I HN 0.386 nan 8.210 nan 0.000 0.402 77 K N 1.036 121.368 120.400 -0.114 0.000 2.034 77 K HA -0.304 4.016 4.320 -0.000 0.000 0.214 77 K C 2.316 178.891 176.600 -0.042 0.000 1.051 77 K CA 2.082 58.327 56.287 -0.071 0.000 0.931 77 K CB -0.273 32.196 32.500 -0.052 0.000 0.715 77 K HN 0.231 nan 8.250 nan 0.000 0.446 78 R N 0.877 121.357 120.500 -0.034 0.000 2.148 78 R HA -0.220 4.120 4.340 -0.000 0.000 0.230 78 R C 2.542 178.841 176.300 -0.002 0.000 1.120 78 R CA 2.576 58.667 56.100 -0.015 0.000 0.902 78 R CB -0.783 29.509 30.300 -0.012 0.000 0.839 78 R HN 0.309 nan 8.270 nan 0.000 0.431 79 L N -0.383 120.844 121.223 0.006 0.000 2.261 79 L HA -0.071 4.269 4.340 -0.000 0.000 0.216 79 L C 2.583 179.478 176.870 0.041 0.000 1.114 79 L CA 1.822 56.682 54.840 0.033 0.000 0.777 79 L CB -0.707 41.386 42.059 0.058 0.000 0.910 79 L HN 0.344 nan 8.230 nan 0.000 0.440 80 M N 1.376 120.989 119.600 0.021 0.000 2.074 80 M HA -0.122 4.358 4.480 -0.000 0.000 0.258 80 M C 0.786 177.095 176.300 0.014 0.000 1.083 80 M CA 1.913 57.229 55.300 0.026 0.000 1.128 80 M CB -0.217 32.376 32.600 -0.012 0.000 1.301 80 M HN 0.541 nan 8.290 nan 0.000 0.417 81 D N 0.780 121.181 120.400 0.002 0.000 2.841 81 D HA 0.010 4.650 4.640 -0.000 0.000 0.244 81 D C 0.903 177.207 176.300 0.006 0.000 1.228 81 D CA 0.314 54.316 54.000 0.002 0.000 0.872 81 D CB -0.397 40.400 40.800 -0.005 0.000 1.082 81 D HN 0.449 nan 8.370 nan 0.000 0.457 82 L N -1.142 120.089 121.223 0.014 0.000 2.713 82 L HA 0.350 4.690 4.340 -0.000 0.000 0.223 82 L C 1.617 178.500 176.870 0.022 0.000 1.040 82 L CA 0.608 55.458 54.840 0.017 0.000 0.894 82 L CB 0.547 42.618 42.059 0.021 0.000 1.361 82 L HN 0.382 nan 8.230 nan 0.000 0.490 83 G N -0.128 108.687 108.800 0.026 0.000 2.184 83 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.206 83 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.206 83 G C 0.305 175.232 174.900 0.046 0.000 0.995 83 G CA -0.036 45.082 45.100 0.030 0.000 0.651 83 G HN 0.430 nan 8.290 nan 0.000 0.511 84 C N -1.010 118.322 119.300 0.053 0.000 2.595 84 C HA 0.697 5.157 4.460 -0.000 0.000 0.384 84 C C 1.742 176.793 174.990 0.102 0.000 1.289 84 C CA -0.201 58.866 59.018 0.082 0.000 2.372 84 C CB 0.205 27.991 27.740 0.077 0.000 2.593 84 C HN 0.543 nan 8.230 nan 0.000 0.639 85 Y N 1.939 122.243 120.300 0.006 0.000 2.139 85 Y HA -0.174 4.376 4.550 -0.000 0.000 0.282 85 Y C 2.709 178.600 175.900 -0.015 0.000 1.179 85 Y CA 2.561 60.657 58.100 -0.006 0.000 1.161 85 Y CB -0.366 38.087 38.460 -0.012 0.000 0.970 85 Y HN 0.787 nan 8.280 nan 0.000 0.511 86 R N -0.729 119.801 120.500 0.049 0.000 2.097 86 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 86 R C 2.630 178.911 176.300 -0.033 0.000 1.135 86 R CA 1.500 57.585 56.100 -0.025 0.000 0.934 86 R CB -1.226 29.127 30.300 0.088 0.000 0.846 86 R HN 0.510 nan 8.270 nan 0.000 0.431 87 G N 1.310 110.156 108.800 0.077 0.000 2.459 87 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 87 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 87 G C 1.481 176.393 174.900 0.021 0.000 1.183 87 G CA 0.861 46.038 45.100 0.129 0.000 0.776 87 G HN 0.137 nan 8.290 nan 0.000 0.552 88 L N -0.091 121.092 121.223 -0.066 0.000 2.021 88 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 88 L C 3.137 179.893 176.870 -0.190 0.000 1.074 88 L CA 1.441 56.211 54.840 -0.115 0.000 0.760 88 L CB -0.512 41.461 42.059 -0.142 0.000 0.889 88 L HN 0.065 nan 8.230 nan 0.000 0.433 89 R N -0.635 119.652 120.500 -0.355 0.000 2.091 89 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 89 R C 2.281 178.417 176.300 -0.273 0.000 1.136 89 R CA 1.399 57.258 56.100 -0.402 0.000 0.959 89 R CB -0.825 29.140 30.300 -0.559 0.000 0.856 89 R HN 0.551 nan 8.270 nan 0.000 0.437 90 H N 0.689 119.690 119.070 -0.114 0.000 2.270 90 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 90 H C 2.216 177.508 175.328 -0.060 0.000 1.077 90 H CA 2.062 58.067 56.048 -0.072 0.000 1.294 90 H CB -0.147 29.582 29.762 -0.055 0.000 1.371 90 H HN 0.204 nan 8.280 nan 0.000 0.491 91 R N 1.148 121.692 120.500 0.073 0.000 2.127 91 R HA -0.068 4.272 4.340 -0.000 0.000 0.238 91 R C 1.903 178.200 176.300 -0.005 0.000 1.134 91 R CA 1.294 57.408 56.100 0.023 0.000 0.975 91 R CB -0.210 30.095 30.300 0.008 0.000 0.865 91 R HN 0.086 nan 8.270 nan 0.000 0.447 92 R N 0.100 120.580 120.500 -0.034 0.000 2.275 92 R HA 0.129 4.469 4.340 -0.000 0.000 0.199 92 R C 0.986 177.261 176.300 -0.041 0.000 0.989 92 R CA 0.826 56.899 56.100 -0.045 0.000 1.016 92 R CB 0.008 30.264 30.300 -0.074 0.000 0.918 92 R HN 0.637 nan 8.270 nan 0.000 0.473 93 G N 1.547 110.325 108.800 -0.037 0.000 2.160 93 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.251 93 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.251 93 G C 0.077 174.946 174.900 -0.051 0.000 1.008 93 G CA 0.206 45.290 45.100 -0.027 0.000 0.724 93 G HN 0.191 nan 8.290 nan 0.000 0.514 94 L N 0.821 121.990 121.223 -0.091 0.000 2.352 94 L HA 0.508 4.848 4.340 -0.000 0.000 0.269 94 L C -1.587 175.207 176.870 -0.126 0.000 1.034 94 L CA -2.641 52.143 54.840 -0.093 0.000 0.806 94 L CB 1.377 43.378 42.059 -0.097 0.000 1.244 94 L HN -0.114 nan 8.230 nan 0.000 0.447 95 P HA -0.028 nan 4.420 nan 0.000 0.260 95 P C 0.636 177.873 177.300 -0.105 0.000 1.207 95 P CA 0.095 63.150 63.100 -0.075 0.000 0.780 95 P CB 0.827 32.510 31.700 -0.027 0.000 0.789 96 V N 4.737 124.550 119.914 -0.167 0.000 2.453 96 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 96 V C 2.570 178.651 176.094 -0.021 0.000 1.048 96 V CA 1.529 63.719 62.300 -0.183 0.000 1.049 96 V CB -1.144 30.483 31.823 -0.326 0.000 0.672 96 V HN 0.412 nan 8.190 nan 0.000 0.457 97 R N 0.831 121.325 120.500 -0.010 0.000 2.249 97 R HA 0.023 4.363 4.340 -0.000 0.000 0.230 97 R C 1.295 177.623 176.300 0.046 0.000 1.121 97 R CA 0.863 56.978 56.100 0.024 0.000 0.997 97 R CB -0.728 29.582 30.300 0.016 0.000 0.867 97 R HN 0.673 nan 8.270 nan 0.000 0.465 98 G N 0.170 109.008 108.800 0.063 0.000 2.638 98 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.269 98 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.269 98 G C -0.478 174.450 174.900 0.045 0.000 1.141 98 G CA -0.036 45.116 45.100 0.086 0.000 1.081 98 G HN 0.274 nan 8.290 nan 0.000 0.527 99 Q N -0.593 119.228 119.800 0.034 0.000 2.796 99 Q HA 0.794 5.134 4.340 -0.000 0.000 0.178 99 Q C 1.005 177.018 176.000 0.022 0.000 1.063 99 Q CA -0.277 55.538 55.803 0.021 0.000 0.848 99 Q CB 0.442 29.187 28.738 0.011 0.000 3.016 99 Q HN 0.754 nan 8.270 nan 0.000 0.413 100 R N -0.710 119.798 120.500 0.014 0.000 2.343 100 R HA 0.433 4.773 4.340 -0.000 0.000 0.320 100 R C 0.251 176.557 176.300 0.010 0.000 0.956 100 R CA -0.119 55.989 56.100 0.013 0.000 0.836 100 R CB 0.922 31.227 30.300 0.009 0.000 1.151 100 R HN 0.669 nan 8.270 nan 0.000 0.450 101 T N -0.350 114.211 114.554 0.012 0.000 2.978 101 T HA -0.088 4.262 4.350 -0.000 0.000 0.262 101 T C 1.582 176.285 174.700 0.005 0.000 1.063 101 T CA 0.639 62.743 62.100 0.007 0.000 1.140 101 T CB -0.079 68.794 68.868 0.008 0.000 0.886 101 T HN 0.675 nan 8.240 nan 0.000 0.470 102 K N 1.389 121.793 120.400 0.007 0.000 2.228 102 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 102 K C -0.338 176.264 176.600 0.003 0.000 1.045 102 K CA 1.263 57.553 56.287 0.005 0.000 0.931 102 K CB -0.106 32.397 32.500 0.005 0.000 0.727 102 K HN 0.468 nan 8.250 nan 0.000 0.458 103 T N 0.292 114.848 114.554 0.003 0.000 2.942 103 T HA 0.202 4.552 4.350 -0.000 0.000 0.327 103 T C -1.691 173.010 174.700 0.002 0.000 1.360 103 T CA -0.952 61.150 62.100 0.002 0.000 1.055 103 T CB 1.419 70.288 68.868 0.002 0.000 1.261 103 T HN 0.248 nan 8.240 nan 0.000 0.485 104 N N 0.684 119.385 118.700 0.001 0.000 2.695 104 N HA 0.006 4.746 4.740 -0.000 0.000 0.281 104 N C 0.021 175.531 175.510 -0.000 0.000 1.648 104 N CA 0.988 54.038 53.050 0.001 0.000 1.250 104 N CB -0.864 37.624 38.487 0.002 0.000 0.876 104 N HN 1.154 nan 8.380 nan 0.000 0.473 105 A N 2.003 124.822 122.820 -0.002 0.000 2.487 105 A HA 0.116 4.436 4.320 -0.000 0.000 0.192 105 A C 1.507 179.089 177.584 -0.004 0.000 1.709 105 A CA -0.112 51.923 52.037 -0.004 0.000 1.105 105 A CB 0.218 19.215 19.000 -0.005 0.000 1.081 105 A HN 0.341 nan 8.150 nan 0.000 0.445 106 R N 0.647 121.145 120.500 -0.003 0.000 2.244 106 R HA -0.143 4.197 4.340 -0.000 0.000 0.252 106 R C 1.567 177.865 176.300 -0.003 0.000 1.177 106 R CA 2.045 58.143 56.100 -0.003 0.000 1.004 106 R CB -1.008 29.291 30.300 -0.002 0.000 0.873 106 R HN 0.595 nan 8.270 nan 0.000 0.469 107 T N 0.235 114.787 114.554 -0.003 0.000 2.706 107 T HA -0.063 4.287 4.350 -0.000 0.000 0.255 107 T C 1.879 176.578 174.700 -0.002 0.000 1.048 107 T CA 1.098 63.197 62.100 -0.002 0.000 1.153 107 T CB -0.153 68.715 68.868 -0.000 0.000 0.865 107 T HN 0.109 nan 8.240 nan 0.000 0.414 108 R N 2.471 122.968 120.500 -0.005 0.000 2.081 108 R HA -0.010 4.330 4.340 -0.000 0.000 0.235 108 R C 0.930 177.225 176.300 -0.009 0.000 1.131 108 R CA 1.340 57.435 56.100 -0.008 0.000 0.960 108 R CB -0.228 30.062 30.300 -0.018 0.000 0.856 108 R HN 0.546 nan 8.270 nan 0.000 0.436 109 K N -1.639 118.755 120.400 -0.009 0.000 2.288 109 K HA 0.555 4.875 4.320 -0.000 0.000 0.234 109 K C 0.256 176.852 176.600 -0.006 0.000 1.037 109 K CA -0.581 55.700 56.287 -0.009 0.000 0.914 109 K CB 0.702 33.195 32.500 -0.011 0.000 1.197 109 K HN 0.036 nan 8.250 nan 0.000 0.471 110 G N 0.494 109.291 108.800 -0.006 0.000 2.684 110 G HA2 0.197 4.157 3.960 -0.000 0.000 0.255 110 G HA3 0.197 4.157 3.960 -0.000 0.000 0.255 110 G C -1.684 173.213 174.900 -0.005 0.000 1.219 110 G CA -1.232 43.864 45.100 -0.005 0.000 0.901 110 G HN 0.584 nan 8.290 nan 0.000 0.548 111 P HA 0.040 nan 4.420 nan 0.000 0.215 111 P C -0.004 177.294 177.300 -0.003 0.000 1.173 111 P CA 0.301 63.399 63.100 -0.004 0.000 0.663 111 P CB 0.379 32.077 31.700 -0.004 0.000 0.720 112 R N -0.221 120.277 120.500 -0.003 0.000 2.540 112 R HA 0.435 4.775 4.340 -0.000 0.000 0.287 112 R C 0.054 176.352 176.300 -0.003 0.000 0.980 112 R CA -0.441 55.657 56.100 -0.003 0.000 0.966 112 R CB 0.617 30.916 30.300 -0.002 0.000 1.106 112 R HN 0.312 nan 8.270 nan 0.000 0.480 113 K N 1.272 121.670 120.400 -0.003 0.000 3.394 113 K HA 0.202 4.522 4.320 -0.000 0.000 0.175 113 K C -1.802 174.797 176.600 -0.002 0.000 1.047 113 K CA -0.711 55.575 56.287 -0.003 0.000 0.814 113 K CB 0.502 33.000 32.500 -0.003 0.000 0.803 113 K HN 0.551 nan 8.250 nan 0.000 0.522 114 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 -0.001 0.000 0.726