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 3e1c_1_F 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 0.020 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 R N 0.302 120.811 120.500 0.015 0.000 3.205 2 R HA -0.142 4.198 4.340 -0.000 0.000 0.249 2 R C -0.839 175.468 176.300 0.011 0.000 0.937 2 R CA 0.605 56.712 56.100 0.011 0.000 0.641 2 R CB -1.931 28.375 30.300 0.009 0.000 1.114 2 R HN 0.608 nan 8.270 nan 0.000 0.451 3 I N 2.179 122.757 120.570 0.013 0.000 2.948 3 I HA -0.124 4.046 4.170 -0.000 0.000 0.284 3 I C 1.537 177.657 176.117 0.004 0.000 1.181 3 I CA 0.779 62.085 61.300 0.010 0.000 1.372 3 I CB 0.122 38.130 38.000 0.014 0.000 1.443 3 I HN 0.407 nan 8.210 nan 0.000 0.554 4 A N 5.301 128.121 122.820 -0.001 0.000 2.366 4 A HA 0.746 5.066 4.320 -0.000 0.000 0.250 4 A C 0.816 178.399 177.584 -0.001 0.000 1.099 4 A CA 0.612 52.648 52.037 -0.002 0.000 0.794 4 A CB 0.408 19.404 19.000 -0.007 0.000 1.056 4 A HN 0.984 nan 8.150 nan 0.000 0.499 5 G N -1.483 107.323 108.800 0.009 0.000 2.240 5 G HA2 0.192 4.152 3.960 -0.000 0.000 0.199 5 G HA3 0.192 4.152 3.960 -0.000 0.000 0.199 5 G C -0.007 174.923 174.900 0.050 0.000 1.342 5 G CA 0.007 45.125 45.100 0.030 0.000 1.145 5 G HN 0.743 nan 8.290 nan 0.000 0.477 6 I N 0.980 121.602 120.570 0.087 0.000 3.632 6 I HA 0.216 4.386 4.170 -0.000 0.000 0.246 6 I C 1.380 177.513 176.117 0.026 0.000 1.125 6 I CA 0.882 62.226 61.300 0.074 0.000 1.519 6 I CB -1.399 36.696 38.000 0.158 0.000 1.555 6 I HN 0.733 nan 8.210 nan 0.000 0.452 7 N N 4.054 122.767 118.700 0.022 0.000 2.364 7 N HA 0.228 4.968 4.740 -0.000 0.000 0.264 7 N C -0.373 175.138 175.510 0.002 0.000 1.263 7 N CA 0.016 53.053 53.050 -0.022 0.000 0.959 7 N CB 1.550 39.992 38.487 -0.075 0.000 1.204 7 N HN 0.237 nan 8.380 nan 0.000 0.550 8 I N -4.560 116.005 120.570 -0.008 0.000 2.769 8 I HA 0.506 4.676 4.170 -0.000 0.000 0.298 8 I C -2.836 173.278 176.117 -0.004 0.000 1.128 8 I CA -2.222 59.076 61.300 -0.003 0.000 1.031 8 I CB 0.370 38.362 38.000 -0.013 0.000 1.235 8 I HN 0.309 nan 8.210 nan 0.000 0.423 9 P HA 0.133 nan 4.420 nan 0.000 0.266 9 P C -0.885 176.415 177.300 -0.001 0.000 1.193 9 P CA 0.386 63.489 63.100 0.006 0.000 0.770 9 P CB 0.369 32.076 31.700 0.011 0.000 0.836 10 D N 0.691 121.108 120.400 0.028 0.000 2.460 10 D HA 0.202 4.842 4.640 -0.000 0.000 0.268 10 D C -0.122 176.301 176.300 0.205 0.000 1.153 10 D CA -0.408 53.650 54.000 0.097 0.000 0.929 10 D CB -0.648 40.209 40.800 0.097 0.000 1.015 10 D HN 0.405 nan 8.370 nan 0.000 0.502 11 H N -0.063 118.984 119.070 -0.039 0.000 3.580 11 H HA -0.222 4.334 4.556 -0.000 0.000 0.224 11 H C 0.188 175.442 175.328 -0.123 0.000 1.047 11 H CA 1.485 57.493 56.048 -0.067 0.000 1.204 11 H CB -0.857 28.863 29.762 -0.069 0.000 1.193 11 H HN 0.356 nan 8.280 nan 0.000 0.319 12 K N 2.284 122.695 120.400 0.019 0.000 2.518 12 K HA 0.028 4.348 4.320 -0.000 0.000 0.276 12 K C 0.490 177.085 176.600 -0.010 0.000 0.974 12 K CA 0.286 56.554 56.287 -0.031 0.000 0.986 12 K CB 0.295 32.806 32.500 0.019 0.000 0.901 12 K HN 0.383 nan 8.250 nan 0.000 0.497 13 H N 0.477 119.569 119.070 0.037 0.000 2.629 13 H HA 0.060 4.616 4.556 -0.000 0.000 0.357 13 H C 1.533 176.875 175.328 0.023 0.000 1.121 13 H CA 0.327 56.391 56.048 0.028 0.000 1.406 13 H CB 1.049 30.825 29.762 0.024 0.000 1.456 13 H HN 0.702 nan 8.280 nan 0.000 0.579 14 A N 2.992 125.906 122.820 0.158 0.000 1.899 14 A HA -0.303 4.017 4.320 -0.000 0.000 0.230 14 A C 2.413 180.039 177.584 0.070 0.000 1.593 14 A CA 3.549 55.636 52.037 0.083 0.000 0.728 14 A CB -1.426 17.608 19.000 0.056 0.000 0.848 14 A HN 0.665 nan 8.150 nan 0.000 0.490 15 V N -3.147 116.807 119.914 0.065 0.000 3.241 15 V HA -0.037 4.083 4.120 -0.000 0.000 0.269 15 V C 1.858 177.985 176.094 0.054 0.000 1.151 15 V CA 2.053 64.382 62.300 0.049 0.000 1.158 15 V CB -0.733 31.110 31.823 0.033 0.000 0.764 15 V HN 0.411 nan 8.190 nan 0.000 0.508 16 I N 0.913 121.523 120.570 0.067 0.000 2.899 16 I HA 0.350 4.520 4.170 -0.000 0.000 0.257 16 I C 2.759 178.908 176.117 0.053 0.000 1.115 16 I CA 1.363 62.697 61.300 0.058 0.000 1.451 16 I CB -1.034 37.002 38.000 0.061 0.000 1.251 16 I HN 0.168 nan 8.210 nan 0.000 0.456 17 A N 1.031 123.886 122.820 0.057 0.000 1.873 17 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 17 A C 2.322 179.932 177.584 0.044 0.000 1.269 17 A CA 2.559 54.624 52.037 0.047 0.000 0.671 17 A CB -1.419 17.610 19.000 0.048 0.000 0.842 17 A HN 0.399 nan 8.150 nan 0.000 0.460 18 L N -0.994 120.257 121.223 0.046 0.000 2.021 18 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 18 L C 2.587 179.488 176.870 0.051 0.000 1.074 18 L CA 2.847 57.716 54.840 0.048 0.000 0.760 18 L CB -0.780 41.307 42.059 0.048 0.000 0.889 18 L HN 0.445 nan 8.230 nan 0.000 0.433 19 T N -2.115 112.469 114.554 0.050 0.000 3.055 19 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 19 T C 1.786 176.517 174.700 0.051 0.000 1.111 19 T CA 0.942 63.072 62.100 0.050 0.000 1.118 19 T CB -0.197 68.698 68.868 0.046 0.000 0.909 19 T HN 0.678 nan 8.240 nan 0.000 0.501 20 S N 0.134 115.864 115.700 0.050 0.000 2.575 20 S HA 0.267 4.737 4.470 -0.000 0.000 0.215 20 S C 0.660 175.299 174.600 0.065 0.000 0.966 20 S CA -0.398 57.832 58.200 0.051 0.000 0.911 20 S CB -0.551 62.672 63.200 0.038 0.000 0.780 20 S HN 0.473 nan 8.310 nan 0.000 0.514 21 I N 2.560 123.169 120.570 0.064 0.000 2.668 21 I HA -0.038 4.132 4.170 -0.000 0.000 0.285 21 I C 1.065 177.252 176.117 0.118 0.000 1.168 21 I CA 0.004 61.351 61.300 0.078 0.000 1.424 21 I CB 0.278 38.309 38.000 0.051 0.000 1.377 21 I HN 0.339 nan 8.210 nan 0.000 0.560 22 Y N 6.012 126.300 120.300 -0.021 0.000 2.506 22 Y HA 0.179 4.728 4.550 -0.000 0.000 0.335 22 Y C 1.028 176.905 175.900 -0.038 0.000 1.218 22 Y CA -0.150 57.936 58.100 -0.023 0.000 1.260 22 Y CB -0.048 38.399 38.460 -0.021 0.000 1.085 22 Y HN 0.691 nan 8.280 nan 0.000 0.495 23 G N 0.511 109.264 108.800 -0.077 0.000 4.003 23 G HA2 0.189 4.149 3.960 -0.000 0.000 0.234 23 G HA3 0.189 4.149 3.960 -0.000 0.000 0.234 23 G C -1.816 172.978 174.900 -0.176 0.000 3.841 23 G CA -0.476 44.517 45.100 -0.177 0.000 0.584 23 G HN 0.074 nan 8.290 nan 0.000 0.240 24 V N 1.046 120.905 119.914 -0.093 0.000 2.349 24 V HA 0.660 4.780 4.120 -0.000 0.000 0.284 24 V C 1.112 177.243 176.094 0.062 0.000 1.014 24 V CA -0.303 61.958 62.300 -0.065 0.000 0.826 24 V CB 1.535 33.363 31.823 0.009 0.000 1.009 24 V HN 0.732 nan 8.190 nan 0.000 0.431 25 G N 3.351 112.232 108.800 0.135 0.000 2.151 25 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.269 25 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.269 25 G C 0.955 175.916 174.900 0.103 0.000 1.069 25 G CA 0.317 45.493 45.100 0.126 0.000 1.080 25 G HN 0.862 nan 8.290 nan 0.000 0.405 26 K N 1.795 122.235 120.400 0.066 0.000 2.052 26 K HA -0.255 4.065 4.320 -0.000 0.000 0.215 26 K C 2.736 179.366 176.600 0.048 0.000 1.053 26 K CA 2.365 58.685 56.287 0.054 0.000 0.934 26 K CB -0.392 32.133 32.500 0.042 0.000 0.717 26 K HN 0.616 nan 8.250 nan 0.000 0.450 27 T N -1.414 113.166 114.554 0.044 0.000 2.746 27 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 27 T C 2.039 176.757 174.700 0.030 0.000 1.039 27 T CA 1.333 63.453 62.100 0.033 0.000 1.142 27 T CB -0.309 68.576 68.868 0.027 0.000 0.866 27 T HN 0.266 nan 8.240 nan 0.000 0.444 28 R N 1.036 121.558 120.500 0.038 0.000 2.105 28 R HA 0.000 4.340 4.340 -0.000 0.000 0.239 28 R C 2.775 179.092 176.300 0.029 0.000 1.135 28 R CA 1.353 57.469 56.100 0.026 0.000 0.967 28 R CB -1.091 29.225 30.300 0.027 0.000 0.861 28 R HN 0.456 nan 8.270 nan 0.000 0.442 29 S N 0.191 115.921 115.700 0.050 0.000 2.413 29 S HA -0.241 4.229 4.470 -0.000 0.000 0.237 29 S C 1.543 176.161 174.600 0.031 0.000 1.044 29 S CA 1.722 59.952 58.200 0.049 0.000 1.024 29 S CB -0.174 63.060 63.200 0.057 0.000 0.829 29 S HN 0.384 nan 8.310 nan 0.000 0.475 30 K N 0.068 120.482 120.400 0.024 0.000 2.160 30 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 30 K C 2.065 178.670 176.600 0.009 0.000 1.047 30 K CA 1.427 57.723 56.287 0.015 0.000 0.930 30 K CB -0.232 32.275 32.500 0.013 0.000 0.720 30 K HN 0.481 nan 8.250 nan 0.000 0.450 31 A N 0.424 123.246 122.820 0.004 0.000 2.013 31 A HA 0.118 4.437 4.320 -0.000 0.000 0.204 31 A C 1.859 179.439 177.584 -0.007 0.000 1.262 31 A CA -0.080 51.954 52.037 -0.004 0.000 0.800 31 A CB -0.051 18.942 19.000 -0.012 0.000 0.909 31 A HN 0.162 nan 8.150 nan 0.000 0.472 32 I N 0.020 120.587 120.570 -0.005 0.000 2.614 32 I HA -0.165 4.005 4.170 -0.000 0.000 0.258 32 I C 2.186 178.308 176.117 0.009 0.000 1.189 32 I CA 0.727 62.024 61.300 -0.004 0.000 1.462 32 I CB 0.081 38.081 38.000 -0.001 0.000 1.092 32 I HN 0.395 nan 8.210 nan 0.000 0.442 33 L N 1.275 122.507 121.223 0.015 0.000 2.089 33 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 33 L C 2.252 179.127 176.870 0.009 0.000 1.079 33 L CA 2.477 57.327 54.840 0.016 0.000 0.758 33 L CB -0.659 41.410 42.059 0.017 0.000 0.891 33 L HN 0.226 nan 8.230 nan 0.000 0.433 34 A N -1.474 121.347 122.820 0.003 0.000 2.147 34 A HA 0.392 4.712 4.320 -0.000 0.000 0.211 34 A C 2.299 179.881 177.584 -0.003 0.000 1.160 34 A CA 0.735 52.772 52.037 -0.001 0.000 0.781 34 A CB -0.647 18.352 19.000 -0.003 0.000 0.842 34 A HN 0.514 nan 8.150 nan 0.000 0.475 35 A N -0.131 122.685 122.820 -0.006 0.000 2.014 35 A HA 0.310 4.630 4.320 -0.000 0.000 0.218 35 A C 2.274 179.855 177.584 -0.005 0.000 1.163 35 A CA 1.582 53.613 52.037 -0.010 0.000 0.652 35 A CB -0.512 18.477 19.000 -0.020 0.000 0.808 35 A HN 0.830 nan 8.150 nan 0.000 0.449 36 A N -0.685 122.136 122.820 0.001 0.000 1.935 36 A HA 0.463 4.782 4.320 -0.000 0.000 0.214 36 A C 1.378 178.964 177.584 0.004 0.000 1.178 36 A CA 1.185 53.225 52.037 0.006 0.000 0.640 36 A CB -0.529 18.478 19.000 0.013 0.000 0.825 36 A HN 0.825 nan 8.150 nan 0.000 0.447 37 G N -0.727 108.075 108.800 0.004 0.000 2.519 37 G HA2 0.593 4.553 3.960 -0.000 0.000 0.307 37 G HA3 0.593 4.553 3.960 -0.000 0.000 0.307 37 G C -0.643 174.260 174.900 0.005 0.000 1.266 37 G CA -0.456 44.646 45.100 0.004 0.000 0.970 37 G HN 0.652 nan 8.290 nan 0.000 0.481 38 I N -1.115 119.459 120.570 0.007 0.000 3.042 38 I HA 0.859 5.029 4.170 -0.000 0.000 0.310 38 I C 0.466 176.586 176.117 0.004 0.000 1.117 38 I CA -1.519 59.785 61.300 0.007 0.000 1.003 38 I CB 2.036 40.043 38.000 0.012 0.000 1.228 38 I HN 0.654 nan 8.210 nan 0.000 0.443 39 A N 1.906 124.727 122.820 0.002 0.000 2.406 39 A HA 0.230 4.550 4.320 -0.000 0.000 0.243 39 A C 0.863 178.442 177.584 -0.007 0.000 1.082 39 A CA -0.038 51.996 52.037 -0.006 0.000 0.786 39 A CB 0.040 19.035 19.000 -0.009 0.000 1.029 39 A HN 0.925 nan 8.150 nan 0.000 0.495 40 E N -0.028 120.160 120.200 -0.021 0.000 2.208 40 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 40 E C 0.881 177.455 176.600 -0.043 0.000 0.988 40 E CA 1.123 57.509 56.400 -0.025 0.000 0.828 40 E CB 0.038 29.715 29.700 -0.038 0.000 0.763 40 E HN 0.869 nan 8.360 nan 0.000 0.478 41 D N 1.091 121.437 120.400 -0.090 0.000 2.183 41 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 41 D C 1.129 177.458 176.300 0.048 0.000 0.962 41 D CA 0.306 54.191 54.000 -0.192 0.000 0.849 41 D CB -0.650 39.977 40.800 -0.289 0.000 0.978 41 D HN 0.031 nan 8.370 nan 0.000 0.488 42 V N 0.004 119.952 119.914 0.055 0.000 2.678 42 V HA -0.083 4.037 4.120 -0.000 0.000 0.304 42 V C 0.650 176.812 176.094 0.113 0.000 1.086 42 V CA -0.130 62.219 62.300 0.081 0.000 1.246 42 V CB -0.374 31.474 31.823 0.042 0.000 0.861 42 V HN -0.030 nan 8.190 nan 0.000 0.491 43 K N 4.201 124.666 120.400 0.108 0.000 2.968 43 K HA 0.355 4.675 4.320 -0.000 0.000 0.249 43 K C 1.260 177.866 176.600 0.009 0.000 1.062 43 K CA 0.548 56.874 56.287 0.064 0.000 1.215 43 K CB -0.492 32.032 32.500 0.041 0.000 1.097 43 K HN 0.849 nan 8.250 nan 0.000 0.462 44 I N -0.719 119.861 120.570 0.017 0.000 3.627 44 I HA -0.529 3.641 4.170 -0.000 0.000 0.181 44 I C 1.517 177.625 176.117 -0.015 0.000 0.402 44 I CA 1.490 62.792 61.300 0.003 0.000 1.255 44 I CB -0.660 37.344 38.000 0.006 0.000 1.071 44 I HN 0.336 nan 8.210 nan 0.000 0.266 45 S N 0.668 116.349 115.700 -0.033 0.000 2.395 45 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 45 S C 1.579 176.168 174.600 -0.019 0.000 1.027 45 S CA 1.133 59.309 58.200 -0.040 0.000 0.965 45 S CB -0.248 62.907 63.200 -0.074 0.000 0.812 45 S HN 0.763 nan 8.310 nan 0.000 0.482 46 E N 0.996 121.191 120.200 -0.009 0.000 2.510 46 E HA -0.069 4.281 4.350 -0.000 0.000 0.202 46 E C 1.483 178.085 176.600 0.004 0.000 1.072 46 E CA 0.483 56.883 56.400 0.001 0.000 0.883 46 E CB -0.344 29.362 29.700 0.010 0.000 0.818 46 E HN 0.519 nan 8.360 nan 0.000 0.548 47 L N 0.408 121.633 121.223 0.003 0.000 2.492 47 L HA 0.018 4.358 4.340 -0.000 0.000 0.223 47 L C 1.279 178.151 176.870 0.004 0.000 1.132 47 L CA 0.262 55.105 54.840 0.006 0.000 0.850 47 L CB -0.254 41.810 42.059 0.009 0.000 0.966 47 L HN 0.134 nan 8.230 nan 0.000 0.454 48 S N 0.369 116.070 115.700 0.001 0.000 3.477 48 S HA -0.327 4.143 4.470 -0.000 0.000 0.357 48 S C 1.172 175.774 174.600 0.002 0.000 1.083 48 S CA 1.200 59.401 58.200 0.000 0.000 1.042 48 S CB -0.823 62.378 63.200 0.001 0.000 0.911 48 S HN 0.752 nan 8.310 nan 0.000 0.490 49 E N -2.112 118.090 120.200 0.004 0.000 4.474 49 E HA -0.354 3.996 4.350 -0.000 0.000 0.187 49 E C 1.556 178.161 176.600 0.009 0.000 1.300 49 E CA 2.172 58.575 56.400 0.007 0.000 2.301 49 E CB -1.861 27.842 29.700 0.005 0.000 1.864 49 E HN 0.929 nan 8.360 nan 0.000 0.361 50 G N 0.782 109.586 108.800 0.007 0.000 2.656 50 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.223 50 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.223 50 G C 1.282 176.187 174.900 0.008 0.000 1.130 50 G CA 1.571 46.675 45.100 0.007 0.000 0.758 50 G HN 0.405 nan 8.290 nan 0.000 0.608 51 Q N -0.627 119.178 119.800 0.008 0.000 2.291 51 Q HA 0.075 4.415 4.340 -0.000 0.000 0.206 51 Q C 2.297 178.303 176.000 0.011 0.000 0.976 51 Q CA 0.928 56.737 55.803 0.009 0.000 0.875 51 Q CB 0.142 28.886 28.738 0.009 0.000 0.927 51 Q HN 0.699 nan 8.270 nan 0.000 0.450 52 I N -0.921 119.658 120.570 0.014 0.000 4.456 52 I HA -0.047 4.123 4.170 -0.000 0.000 0.329 52 I C 1.244 177.373 176.117 0.020 0.000 1.313 52 I CA 0.191 61.502 61.300 0.019 0.000 1.205 52 I CB 0.444 38.459 38.000 0.026 0.000 1.179 52 I HN -0.117 nan 8.210 nan 0.000 0.419 53 D N 1.028 121.439 120.400 0.017 0.000 2.315 53 D HA -0.309 4.330 4.640 -0.000 0.000 0.198 53 D C 1.953 178.261 176.300 0.012 0.000 1.010 53 D CA 2.250 56.259 54.000 0.015 0.000 0.911 53 D CB 0.052 40.859 40.800 0.011 0.000 0.897 53 D HN 0.510 nan 8.370 nan 0.000 0.455 54 T N -2.479 112.081 114.554 0.011 0.000 3.077 54 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 54 T C 1.443 176.147 174.700 0.007 0.000 1.146 54 T CA 0.843 62.947 62.100 0.007 0.000 1.091 54 T CB -0.049 68.823 68.868 0.006 0.000 0.892 54 T HN 0.224 nan 8.240 nan 0.000 0.533 55 L N -0.963 120.267 121.223 0.011 0.000 3.410 55 L HA 0.516 4.856 4.340 -0.000 0.000 0.309 55 L C 1.843 178.723 176.870 0.017 0.000 1.254 55 L CA -0.320 54.525 54.840 0.009 0.000 1.048 55 L CB 0.061 42.125 42.059 0.008 0.000 1.442 55 L HN -0.008 nan 8.230 nan 0.000 0.615 56 R N 0.553 121.066 120.500 0.021 0.000 2.133 56 R HA -0.207 4.133 4.340 -0.000 0.000 0.247 56 R C 1.525 177.842 176.300 0.030 0.000 1.151 56 R CA 2.412 58.529 56.100 0.028 0.000 0.971 56 R CB -0.203 30.110 30.300 0.021 0.000 0.866 56 R HN 0.669 nan 8.270 nan 0.000 0.447 57 D N -0.466 119.946 120.400 0.020 0.000 2.224 57 D HA -0.156 4.484 4.640 -0.000 0.000 0.205 57 D C 1.107 177.420 176.300 0.022 0.000 0.965 57 D CA 0.656 54.667 54.000 0.018 0.000 0.852 57 D CB -0.172 40.634 40.800 0.011 0.000 0.947 57 D HN 0.262 nan 8.370 nan 0.000 0.494 58 E N 1.106 121.316 120.200 0.018 0.000 2.031 58 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 58 E C 2.588 179.230 176.600 0.070 0.000 0.994 58 E CA 0.553 56.963 56.400 0.016 0.000 0.800 58 E CB -0.529 29.160 29.700 -0.019 0.000 0.752 58 E HN 0.230 nan 8.360 nan 0.000 0.447 59 V N 1.847 121.818 119.914 0.095 0.000 2.490 59 V HA -0.201 3.918 4.120 -0.000 0.000 0.250 59 V C 2.269 178.445 176.094 0.137 0.000 1.061 59 V CA 1.564 63.966 62.300 0.170 0.000 1.064 59 V CB -0.867 31.034 31.823 0.130 0.000 0.670 59 V HN 0.242 nan 8.190 nan 0.000 0.461 60 A N 0.650 123.517 122.820 0.080 0.000 2.259 60 A HA -0.152 4.168 4.320 -0.000 0.000 0.212 60 A C 1.721 179.340 177.584 0.057 0.000 1.178 60 A CA 1.646 53.715 52.037 0.054 0.000 0.734 60 A CB -0.426 18.596 19.000 0.036 0.000 0.774 60 A HN 0.801 nan 8.150 nan 0.000 0.481 61 K N -2.666 117.786 120.400 0.086 0.000 2.589 61 K HA 0.311 4.631 4.320 -0.000 0.000 0.198 61 K C -0.456 176.240 176.600 0.160 0.000 1.114 61 K CA -0.620 55.718 56.287 0.086 0.000 1.070 61 K CB 0.159 32.692 32.500 0.055 0.000 0.860 61 K HN 0.070 nan 8.250 nan 0.000 0.536 62 F N 2.522 122.468 119.950 -0.007 0.000 2.425 62 F HA 0.245 4.772 4.527 -0.000 0.000 0.331 62 F C 1.038 176.830 175.800 -0.013 0.000 1.085 62 F CA -2.038 55.956 58.000 -0.009 0.000 1.028 62 F CB 1.843 40.839 39.000 -0.007 0.000 1.177 62 F HN -0.079 nan 8.300 nan 0.000 0.487 63 V N 2.975 122.759 119.914 -0.216 0.000 3.564 63 V HA 0.093 4.213 4.120 -0.000 0.000 0.283 63 V C 0.352 176.178 176.094 -0.447 0.000 1.227 63 V CA -0.247 61.878 62.300 -0.292 0.000 1.217 63 V CB -1.941 29.785 31.823 -0.160 0.000 0.994 63 V HN 0.386 nan 8.190 nan 0.000 0.446 64 V N 3.341 122.917 119.914 -0.562 0.000 2.584 64 V HA -0.089 4.031 4.120 -0.000 0.000 0.303 64 V C 2.133 178.086 176.094 -0.235 0.000 1.035 64 V CA 1.090 63.142 62.300 -0.412 0.000 1.172 64 V CB 0.054 31.713 31.823 -0.273 0.000 0.896 64 V HN 0.964 nan 8.190 nan 0.000 0.486 65 E N 4.604 124.666 120.200 -0.230 0.000 2.435 65 E HA -0.393 3.957 4.350 -0.000 0.000 0.242 65 E C 1.909 178.401 176.600 -0.182 0.000 1.125 65 E CA 2.167 58.426 56.400 -0.235 0.000 1.067 65 E CB -0.956 28.602 29.700 -0.237 0.000 0.903 65 E HN 0.836 nan 8.360 nan 0.000 0.466 66 G N 1.853 110.591 108.800 -0.104 0.000 2.663 66 G HA2 -0.410 3.549 3.960 -0.000 0.000 0.222 66 G HA3 -0.410 3.549 3.960 -0.000 0.000 0.222 66 G C 1.243 176.099 174.900 -0.074 0.000 1.146 66 G CA 1.622 46.683 45.100 -0.064 0.000 0.764 66 G HN 0.467 nan 8.290 nan 0.000 0.608 67 D N 0.081 120.426 120.400 -0.092 0.000 2.077 67 D HA -0.088 4.552 4.640 -0.000 0.000 0.193 67 D C 2.510 178.752 176.300 -0.097 0.000 0.989 67 D CA 1.086 55.035 54.000 -0.085 0.000 0.831 67 D CB -0.414 40.333 40.800 -0.088 0.000 0.979 67 D HN 0.208 nan 8.370 nan 0.000 0.449 68 L N 0.735 121.877 121.223 -0.135 0.000 2.129 68 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 68 L C 2.074 178.863 176.870 -0.135 0.000 1.087 68 L CA 1.655 56.409 54.840 -0.142 0.000 0.757 68 L CB -0.027 41.919 42.059 -0.189 0.000 0.896 68 L HN -0.133 nan 8.230 nan 0.000 0.434 69 R N -2.196 118.215 120.500 -0.148 0.000 2.265 69 R HA 0.164 4.504 4.340 -0.000 0.000 0.194 69 R C 1.954 178.217 176.300 -0.061 0.000 0.931 69 R CA 0.681 56.705 56.100 -0.127 0.000 1.032 69 R CB 0.057 30.245 30.300 -0.186 0.000 0.980 69 R HN 0.358 nan 8.270 nan 0.000 0.497 70 R N -1.119 119.349 120.500 -0.053 0.000 4.142 70 R HA 0.102 4.442 4.340 -0.000 0.000 0.135 70 R C 1.139 177.419 176.300 -0.034 0.000 0.823 70 R CA 0.025 56.105 56.100 -0.032 0.000 0.963 70 R CB -0.084 30.205 30.300 -0.019 0.000 1.474 70 R HN -0.078 nan 8.270 nan 0.000 0.460 71 E N 1.069 121.247 120.200 -0.037 0.000 2.171 71 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 71 E C 1.580 178.159 176.600 -0.035 0.000 0.997 71 E CA 1.157 57.538 56.400 -0.032 0.000 0.810 71 E CB -0.132 29.549 29.700 -0.032 0.000 0.738 71 E HN 0.356 nan 8.360 nan 0.000 0.467 72 I N -0.237 120.307 120.570 -0.043 0.000 2.700 72 I HA -0.173 3.997 4.170 -0.000 0.000 0.261 72 I C 2.032 178.123 176.117 -0.043 0.000 1.219 72 I CA 0.906 62.179 61.300 -0.044 0.000 1.463 72 I CB -0.260 37.708 38.000 -0.053 0.000 1.092 72 I HN 0.039 nan 8.210 nan 0.000 0.452 73 S N -0.745 114.932 115.700 -0.038 0.000 2.489 73 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 73 S C 2.027 176.605 174.600 -0.036 0.000 0.995 73 S CA 0.587 58.766 58.200 -0.035 0.000 0.934 73 S CB -0.095 63.090 63.200 -0.024 0.000 0.771 73 S HN 0.285 nan 8.310 nan 0.000 0.522 74 M N 0.950 120.531 119.600 -0.032 0.000 2.175 74 M HA 0.009 4.489 4.480 -0.000 0.000 0.264 74 M C 2.396 178.675 176.300 -0.036 0.000 1.063 74 M CA 0.912 56.195 55.300 -0.029 0.000 1.119 74 M CB -1.512 31.074 32.600 -0.022 0.000 1.377 74 M HN 0.393 nan 8.290 nan 0.000 0.415 75 S N 1.232 116.907 115.700 -0.041 0.000 2.428 75 S HA -0.166 4.304 4.470 -0.000 0.000 0.240 75 S C 1.623 176.188 174.600 -0.058 0.000 1.036 75 S CA 1.408 59.582 58.200 -0.044 0.000 1.009 75 S CB -0.526 62.647 63.200 -0.044 0.000 0.803 75 S HN 0.611 nan 8.310 nan 0.000 0.486 76 I N -2.697 117.823 120.570 -0.084 0.000 3.578 76 I HA 0.238 4.408 4.170 -0.000 0.000 0.295 76 I C 1.997 178.065 176.117 -0.081 0.000 1.280 76 I CA 0.421 61.649 61.300 -0.121 0.000 1.347 76 I CB -0.194 37.670 38.000 -0.227 0.000 1.051 76 I HN -0.018 nan 8.210 nan 0.000 0.460 77 K N 2.133 122.502 120.400 -0.051 0.000 2.097 77 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 77 K C 1.916 178.504 176.600 -0.021 0.000 1.049 77 K CA 1.326 57.593 56.287 -0.032 0.000 0.933 77 K CB -0.150 32.337 32.500 -0.023 0.000 0.717 77 K HN 0.341 nan 8.250 nan 0.000 0.442 78 R N 0.171 120.660 120.500 -0.017 0.000 2.313 78 R HA 0.095 4.435 4.340 -0.000 0.000 0.199 78 R C 1.461 177.762 176.300 0.002 0.000 0.958 78 R CA 0.286 56.384 56.100 -0.003 0.000 1.047 78 R CB 0.079 30.381 30.300 0.002 0.000 0.955 78 R HN 0.212 nan 8.270 nan 0.000 0.481 79 L N -0.480 120.734 121.223 -0.016 0.000 2.808 79 L HA 0.307 4.647 4.340 -0.000 0.000 0.246 79 L C 1.734 178.577 176.870 -0.046 0.000 1.153 79 L CA -0.053 54.772 54.840 -0.025 0.000 0.956 79 L CB 0.155 42.181 42.059 -0.054 0.000 1.270 79 L HN 0.005 nan 8.230 nan 0.000 0.528 80 M N -0.425 119.157 119.600 -0.030 0.000 2.509 80 M HA 0.146 4.625 4.480 -0.000 0.000 0.250 80 M C -0.391 175.914 176.300 0.009 0.000 1.132 80 M CA 0.954 56.242 55.300 -0.020 0.000 1.080 80 M CB 0.347 32.933 32.600 -0.023 0.000 1.408 80 M HN 0.152 nan 8.290 nan 0.000 0.484 81 D N -0.811 119.595 120.400 0.009 0.000 2.846 81 D HA 0.300 4.940 4.640 -0.000 0.000 0.273 81 D C -1.360 174.949 176.300 0.015 0.000 1.145 81 D CA -0.687 53.321 54.000 0.013 0.000 1.091 81 D CB 0.989 41.795 40.800 0.010 0.000 1.364 81 D HN -0.123 nan 8.370 nan 0.000 0.613 82 L N 0.332 121.563 121.223 0.014 0.000 2.417 82 L HA 0.481 4.821 4.340 -0.000 0.000 0.268 82 L C 0.960 177.842 176.870 0.020 0.000 1.158 82 L CA 1.105 55.954 54.840 0.015 0.000 0.819 82 L CB 0.349 42.415 42.059 0.012 0.000 1.112 82 L HN 0.829 nan 8.230 nan 0.000 0.458 83 G N 2.689 111.505 108.800 0.026 0.000 3.154 83 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.114 83 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.114 83 G C 0.331 175.259 174.900 0.047 0.000 2.421 83 G CA 0.373 45.492 45.100 0.032 0.000 1.271 83 G HN 0.748 nan 8.290 nan 0.000 0.371 84 C N -2.271 117.071 119.300 0.069 0.000 3.193 84 C HA 0.745 5.205 4.460 -0.000 0.000 0.411 84 C C -0.850 174.254 174.990 0.190 0.000 1.682 84 C CA 1.077 60.158 59.018 0.105 0.000 2.131 84 C CB 0.199 27.994 27.740 0.091 0.000 2.471 84 C HN 0.861 nan 8.230 nan 0.000 0.546 85 Y N 0.811 121.121 120.300 0.017 0.000 2.442 85 Y HA 0.600 5.150 4.550 -0.000 0.000 0.330 85 Y C 0.326 176.239 175.900 0.020 0.000 1.100 85 Y CA -0.344 57.769 58.100 0.022 0.000 1.034 85 Y CB 1.032 39.502 38.460 0.015 0.000 1.285 85 Y HN 0.229 nan 8.280 nan 0.000 0.440 86 R N 2.921 123.230 120.500 -0.318 0.000 2.102 86 R HA 0.662 5.002 4.340 -0.000 0.000 0.208 86 R C 0.158 176.350 176.300 -0.179 0.000 1.131 86 R CA 1.159 56.904 56.100 -0.593 0.000 1.054 86 R CB 0.288 30.263 30.300 -0.541 0.000 0.954 86 R HN 1.109 nan 8.270 nan 0.000 0.465 87 G N -0.690 108.104 108.800 -0.009 0.000 2.392 87 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.677 87 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.677 87 G C -0.175 174.776 174.900 0.085 0.000 1.334 87 G CA -0.336 44.781 45.100 0.029 0.000 0.961 87 G HN 0.235 nan 8.290 nan 0.000 0.616 88 L N 0.463 121.709 121.223 0.039 0.000 2.283 88 L HA -0.129 4.211 4.340 -0.000 0.000 0.217 88 L C 3.049 179.930 176.870 0.018 0.000 1.104 88 L CA 2.614 57.472 54.840 0.030 0.000 0.772 88 L CB -0.253 41.813 42.059 0.012 0.000 0.899 88 L HN 0.634 nan 8.230 nan 0.000 0.439 89 R N -0.816 119.672 120.500 -0.019 0.000 2.153 89 R HA -0.227 4.113 4.340 -0.000 0.000 0.252 89 R C 2.088 178.309 176.300 -0.132 0.000 1.158 89 R CA 1.924 57.965 56.100 -0.098 0.000 0.975 89 R CB -1.224 28.972 30.300 -0.174 0.000 0.871 89 R HN 0.621 nan 8.270 nan 0.000 0.450 90 H N -0.258 118.788 119.070 -0.041 0.000 2.268 90 H HA -0.007 4.549 4.556 -0.000 0.000 0.304 90 H C 2.228 177.540 175.328 -0.027 0.000 1.064 90 H CA 1.318 57.344 56.048 -0.037 0.000 1.316 90 H CB -0.281 29.453 29.762 -0.047 0.000 1.386 90 H HN 0.140 nan 8.280 nan 0.000 0.496 91 R N 1.388 121.949 120.500 0.103 0.000 2.133 91 R HA -0.154 4.185 4.340 -0.000 0.000 0.247 91 R C 2.350 178.665 176.300 0.025 0.000 1.151 91 R CA 1.255 57.383 56.100 0.046 0.000 0.971 91 R CB -0.168 30.151 30.300 0.033 0.000 0.866 91 R HN 0.157 nan 8.270 nan 0.000 0.447 92 R N -0.113 120.395 120.500 0.014 0.000 2.261 92 R HA -0.098 4.242 4.340 -0.000 0.000 0.236 92 R C 0.241 176.539 176.300 -0.005 0.000 1.141 92 R CA 0.924 57.024 56.100 -0.001 0.000 1.001 92 R CB -0.317 29.977 30.300 -0.011 0.000 0.866 92 R HN 0.526 nan 8.270 nan 0.000 0.468 93 G N 0.756 109.555 108.800 -0.001 0.000 2.422 93 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.290 93 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.290 93 G C -0.569 174.321 174.900 -0.017 0.000 1.059 93 G CA 0.070 45.168 45.100 -0.003 0.000 1.242 93 G HN 0.226 nan 8.290 nan 0.000 0.520 94 L N 0.590 121.792 121.223 -0.035 0.000 2.350 94 L HA 0.605 4.945 4.340 -0.000 0.000 0.260 94 L C -2.219 174.618 176.870 -0.055 0.000 1.015 94 L CA -2.726 52.086 54.840 -0.046 0.000 0.821 94 L CB 2.309 44.331 42.059 -0.063 0.000 1.370 94 L HN -0.011 nan 8.230 nan 0.000 0.416 95 P HA -0.004 nan 4.420 nan 0.000 0.265 95 P C 0.562 177.820 177.300 -0.070 0.000 1.222 95 P CA -0.165 62.907 63.100 -0.046 0.000 0.767 95 P CB 0.633 32.316 31.700 -0.030 0.000 0.801 96 V N 1.668 121.531 119.914 -0.085 0.000 3.608 96 V HA 0.190 4.309 4.120 -0.000 0.000 0.269 96 V C 1.685 177.723 176.094 -0.093 0.000 1.245 96 V CA 0.802 63.020 62.300 -0.137 0.000 1.138 96 V CB -0.625 31.067 31.823 -0.217 0.000 0.841 96 V HN 0.356 nan 8.190 nan 0.000 0.451 97 R N 0.503 120.971 120.500 -0.052 0.000 2.125 97 R HA 0.405 4.745 4.340 -0.000 0.000 0.195 97 R C 1.534 177.820 176.300 -0.023 0.000 1.138 97 R CA 0.772 56.853 56.100 -0.031 0.000 1.123 97 R CB 0.159 30.450 30.300 -0.016 0.000 1.049 97 R HN 0.558 nan 8.270 nan 0.000 0.503 98 G N 0.140 108.928 108.800 -0.020 0.000 2.508 98 G HA2 0.076 4.036 3.960 -0.000 0.000 0.278 98 G HA3 0.076 4.036 3.960 -0.000 0.000 0.278 98 G C -0.824 174.068 174.900 -0.013 0.000 1.389 98 G CA -0.514 44.578 45.100 -0.013 0.000 1.050 98 G HN 0.261 nan 8.290 nan 0.000 0.522 99 Q N 0.379 120.174 119.800 -0.009 0.000 2.283 99 Q HA 0.109 4.449 4.340 -0.000 0.000 0.269 99 Q C 0.120 176.114 176.000 -0.010 0.000 1.187 99 Q CA 0.327 56.126 55.803 -0.008 0.000 0.922 99 Q CB 0.219 28.954 28.738 -0.005 0.000 1.323 99 Q HN 0.554 nan 8.270 nan 0.000 0.432 100 R N 0.414 120.907 120.500 -0.012 0.000 3.776 100 R HA -0.217 4.123 4.340 -0.000 0.000 0.312 100 R C 1.110 177.400 176.300 -0.017 0.000 1.181 100 R CA 0.741 56.833 56.100 -0.013 0.000 0.836 100 R CB -2.326 27.968 30.300 -0.010 0.000 1.324 100 R HN 0.653 nan 8.270 nan 0.000 0.501 101 T N 0.492 115.033 114.554 -0.021 0.000 2.802 101 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 101 T C 1.610 176.293 174.700 -0.029 0.000 1.062 101 T CA 2.004 64.089 62.100 -0.026 0.000 1.133 101 T CB -0.027 68.820 68.868 -0.034 0.000 0.852 101 T HN 0.473 nan 8.240 nan 0.000 0.485 102 K N -0.196 120.185 120.400 -0.031 0.000 2.173 102 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 102 K C 2.355 178.943 176.600 -0.020 0.000 1.046 102 K CA 1.797 58.068 56.287 -0.028 0.000 0.929 102 K CB -0.384 32.101 32.500 -0.026 0.000 0.720 102 K HN 0.241 nan 8.250 nan 0.000 0.453 103 T N 0.609 115.153 114.554 -0.017 0.000 3.067 103 T HA 0.003 4.353 4.350 -0.000 0.000 0.261 103 T C 1.129 175.822 174.700 -0.012 0.000 1.110 103 T CA 0.652 62.745 62.100 -0.012 0.000 1.113 103 T CB -0.067 68.795 68.868 -0.010 0.000 0.917 103 T HN 0.179 nan 8.240 nan 0.000 0.499 104 N N 1.705 120.397 118.700 -0.013 0.000 2.396 104 N HA 0.121 4.861 4.740 -0.000 0.000 0.180 104 N C 1.794 177.297 175.510 -0.012 0.000 1.028 104 N CA 0.803 53.846 53.050 -0.012 0.000 0.893 104 N CB -0.444 38.035 38.487 -0.013 0.000 0.967 104 N HN 0.407 nan 8.380 nan 0.000 0.440 105 A N 1.312 124.124 122.820 -0.014 0.000 2.225 105 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 105 A C 1.845 179.423 177.584 -0.009 0.000 1.164 105 A CA 0.498 52.527 52.037 -0.014 0.000 0.710 105 A CB -0.439 18.551 19.000 -0.017 0.000 0.780 105 A HN 0.225 nan 8.150 nan 0.000 0.473 106 R N -0.522 119.973 120.500 -0.008 0.000 2.290 106 R HA -0.317 4.023 4.340 -0.000 0.000 0.232 106 R C 2.438 178.735 176.300 -0.005 0.000 1.110 106 R CA 2.973 59.070 56.100 -0.006 0.000 0.871 106 R CB -1.661 28.636 30.300 -0.005 0.000 0.964 106 R HN 0.756 nan 8.270 nan 0.000 0.410 107 T N -1.234 113.318 114.554 -0.004 0.000 2.701 107 T HA -0.175 4.175 4.350 -0.000 0.000 0.263 107 T C 1.925 176.623 174.700 -0.003 0.000 1.040 107 T CA 1.351 63.450 62.100 -0.003 0.000 1.147 107 T CB -0.341 68.526 68.868 -0.002 0.000 0.865 107 T HN 0.169 nan 8.240 nan 0.000 0.426 108 R N 2.681 123.178 120.500 -0.004 0.000 2.112 108 R HA -0.110 4.230 4.340 -0.000 0.000 0.242 108 R C 2.356 178.654 176.300 -0.004 0.000 1.137 108 R CA 2.332 58.430 56.100 -0.004 0.000 0.944 108 R CB -0.360 29.935 30.300 -0.007 0.000 0.857 108 R HN 0.754 nan 8.270 nan 0.000 0.435 109 K N -3.197 117.200 120.400 -0.005 0.000 2.380 109 K HA 0.285 4.605 4.320 -0.000 0.000 0.198 109 K C 0.914 177.512 176.600 -0.003 0.000 1.070 109 K CA 0.623 56.908 56.287 -0.004 0.000 1.040 109 K CB 1.124 33.620 32.500 -0.006 0.000 0.903 109 K HN 0.283 nan 8.250 nan 0.000 0.549 110 G N 1.331 110.129 108.800 -0.003 0.000 4.220 110 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.197 110 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.197 110 G C -1.571 173.328 174.900 -0.002 0.000 1.518 110 G CA -0.035 45.063 45.100 -0.002 0.000 0.955 110 G HN 0.164 nan 8.290 nan 0.000 0.353 111 P HA 0.014 nan 4.420 nan 0.000 0.216 111 P C 1.338 178.637 177.300 -0.003 0.000 1.153 111 P CA 1.841 64.940 63.100 -0.003 0.000 0.858 111 P CB -0.086 31.611 31.700 -0.004 0.000 0.789 112 R N -1.396 119.102 120.500 -0.003 0.000 1.760 112 R HA -0.277 4.063 4.340 -0.000 0.000 0.091 112 R C 0.054 176.352 176.300 -0.002 0.000 0.933 112 R CA 2.136 58.234 56.100 -0.002 0.000 1.912 112 R CB -1.669 28.630 30.300 -0.002 0.000 0.561 112 R HN 0.188 nan 8.270 nan 0.000 0.695 113 K N 2.443 122.842 120.400 -0.002 0.000 2.494 113 K HA 0.040 4.360 4.320 -0.000 0.000 0.273 113 K C -1.724 174.875 176.600 -0.002 0.000 0.970 113 K CA -0.273 56.013 56.287 -0.002 0.000 0.963 113 K CB -0.017 32.482 32.500 -0.002 0.000 0.913 113 K HN 0.269 nan 8.250 nan 0.000 0.502 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.099 63.100 -0.003 0.000 0.800 114 P CB 0.000 31.699 31.700 -0.002 0.000 0.726