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 2avy_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 0.000 177.575 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 R N -0.029 120.460 120.500 -0.019 0.000 2.476 2 R HA 0.672 5.012 4.340 0.000 0.000 0.276 2 R C 0.898 177.177 176.300 -0.035 0.000 0.941 2 R CA 0.486 56.567 56.100 -0.032 0.000 1.088 2 R CB -0.038 30.240 30.300 -0.036 0.000 1.216 2 R HN 0.583 nan 8.270 nan 0.000 0.533 3 I N -0.233 120.324 120.570 -0.022 0.000 4.889 3 I HA -0.468 3.702 4.170 0.000 0.000 0.039 3 I C 1.127 177.234 176.117 -0.018 0.000 0.635 3 I CA 1.891 63.180 61.300 -0.018 0.000 0.303 3 I CB -1.227 36.760 38.000 -0.021 0.000 0.372 3 I HN 0.234 nan 8.210 nan 0.000 0.151 4 A N 2.185 124.989 122.820 -0.026 0.000 2.346 4 A HA 0.516 4.836 4.320 0.000 0.000 0.242 4 A C 0.902 178.469 177.584 -0.028 0.000 1.323 4 A CA 1.125 53.150 52.037 -0.020 0.000 0.940 4 A CB -1.158 17.831 19.000 -0.020 0.000 0.943 4 A HN 2.007 nan 8.150 nan 0.000 0.501 5 G N 0.331 109.114 108.800 -0.030 0.000 2.767 5 G HA2 0.199 4.159 3.960 0.000 0.000 0.686 5 G HA3 0.199 4.159 3.960 0.000 0.000 0.686 5 G C 0.098 174.970 174.900 -0.047 0.000 1.213 5 G CA -0.209 44.875 45.100 -0.027 0.000 0.803 5 G HN 2.283 nan 8.290 nan 0.000 0.603 6 I N -1.598 118.950 120.570 -0.036 0.000 8.646 6 I HA -0.225 3.945 4.170 0.000 0.000 0.126 6 I C -0.211 175.860 176.117 -0.077 0.000 1.752 6 I CA 1.111 62.386 61.300 -0.042 0.000 2.180 6 I CB -0.294 37.691 38.000 -0.025 0.000 3.678 6 I HN 2.496 nan 8.210 nan 0.000 0.211 7 N N 2.126 120.788 118.700 -0.063 0.000 2.497 7 N HA -0.102 4.638 4.740 0.000 0.000 0.289 7 N C -0.511 174.960 175.510 -0.064 0.000 1.565 7 N CA 1.148 54.152 53.050 -0.077 0.000 0.887 7 N CB -0.696 37.692 38.487 -0.166 0.000 0.952 7 N HN 0.859 nan 8.380 nan 0.000 0.465 8 I N 0.016 120.564 120.570 -0.037 0.000 2.310 8 I HA 0.439 4.609 4.170 0.000 0.000 0.287 8 I C -1.962 174.146 176.117 -0.016 0.000 1.073 8 I CA -2.017 59.268 61.300 -0.026 0.000 1.216 8 I CB 1.065 39.053 38.000 -0.019 0.000 1.415 8 I HN 0.141 nan 8.210 nan 0.000 0.480 9 P HA 0.264 nan 4.420 nan 0.000 0.273 9 P C -1.099 176.217 177.300 0.026 0.000 1.319 9 P CA 0.289 63.391 63.100 0.003 0.000 0.885 9 P CB 0.726 32.424 31.700 -0.003 0.000 1.015 10 D N 1.318 121.741 120.400 0.038 0.000 2.433 10 D HA 0.333 4.973 4.640 0.000 0.000 0.236 10 D C -0.363 176.040 176.300 0.171 0.000 1.026 10 D CA -0.284 53.766 54.000 0.083 0.000 0.884 10 D CB 0.581 41.402 40.800 0.034 0.000 1.384 10 D HN 0.280 nan 8.370 nan 0.000 0.477 11 H N 0.308 119.388 119.070 0.016 0.000 2.819 11 H HA -0.122 4.434 4.556 -0.000 0.000 0.315 11 H C -0.936 174.407 175.328 0.025 0.000 1.242 11 H CA 0.713 56.774 56.048 0.021 0.000 1.157 11 H CB -0.818 28.951 29.762 0.012 0.000 1.451 11 H HN 0.172 nan 8.280 nan 0.000 0.430 12 K N -0.318 120.144 120.400 0.104 0.000 2.579 12 K HA 0.267 4.587 4.320 0.000 0.000 0.284 12 K C -0.130 176.559 176.600 0.147 0.000 0.990 12 K CA -0.821 55.510 56.287 0.074 0.000 0.880 12 K CB 1.535 34.061 32.500 0.043 0.000 1.488 12 K HN 0.345 nan 8.250 nan 0.000 0.425 13 H N 0.201 119.270 119.070 -0.003 0.000 2.929 13 H HA 0.002 4.558 4.556 0.000 0.000 0.358 13 H C 1.304 176.630 175.328 -0.004 0.000 1.111 13 H CA 0.262 56.305 56.048 -0.008 0.000 1.409 13 H CB 1.030 30.787 29.762 -0.008 0.000 1.373 13 H HN 0.769 nan 8.280 nan 0.000 0.610 14 A N 2.762 125.640 122.820 0.098 0.000 1.952 14 A HA -0.205 4.115 4.320 0.000 0.000 0.206 14 A C 2.493 180.105 177.584 0.047 0.000 1.213 14 A CA 1.753 53.818 52.037 0.045 0.000 0.690 14 A CB -1.099 17.905 19.000 0.007 0.000 0.854 14 A HN 0.559 nan 8.150 nan 0.000 0.485 15 V N 0.068 120.003 119.914 0.035 0.000 2.252 15 V HA -0.367 3.753 4.120 0.000 0.000 0.255 15 V C 2.454 178.570 176.094 0.036 0.000 1.071 15 V CA 2.565 64.881 62.300 0.026 0.000 1.050 15 V CB -0.830 31.006 31.823 0.021 0.000 0.654 15 V HN 0.610 nan 8.190 nan 0.000 0.448 16 I N -0.353 120.253 120.570 0.061 0.000 2.208 16 I HA -0.263 3.907 4.170 0.000 0.000 0.245 16 I C 2.217 178.353 176.117 0.032 0.000 1.097 16 I CA 1.830 63.157 61.300 0.044 0.000 1.363 16 I CB -0.179 37.846 38.000 0.041 0.000 1.051 16 I HN 0.328 nan 8.210 nan 0.000 0.413 17 A N -0.445 122.399 122.820 0.041 0.000 2.195 17 A HA 0.090 4.410 4.320 0.000 0.000 0.210 17 A C 2.112 179.706 177.584 0.018 0.000 1.165 17 A CA 0.168 52.223 52.037 0.030 0.000 0.806 17 A CB -0.376 18.648 19.000 0.040 0.000 0.847 17 A HN 0.466 nan 8.150 nan 0.000 0.482 18 L N 0.167 121.400 121.223 0.017 0.000 2.072 18 L HA -0.128 4.212 4.340 0.000 0.000 0.205 18 L C 2.899 179.771 176.870 0.002 0.000 1.079 18 L CA 1.849 56.692 54.840 0.004 0.000 0.752 18 L CB -0.368 41.692 42.059 0.002 0.000 0.906 18 L HN 0.623 nan 8.230 nan 0.000 0.436 19 T N -4.292 110.270 114.554 0.013 0.000 2.996 19 T HA -0.197 4.153 4.350 0.000 0.000 0.271 19 T C 1.962 176.683 174.700 0.034 0.000 1.126 19 T CA 1.154 63.269 62.100 0.025 0.000 1.103 19 T CB -0.399 68.487 68.868 0.031 0.000 0.870 19 T HN 0.270 nan 8.240 nan 0.000 0.528 20 S N 0.979 116.688 115.700 0.016 0.000 2.387 20 S HA -0.043 4.427 4.470 0.000 0.000 0.230 20 S C 0.876 175.449 174.600 -0.044 0.000 1.035 20 S CA 0.378 58.582 58.200 0.006 0.000 1.014 20 S CB -0.997 62.190 63.200 -0.022 0.000 0.836 20 S HN 0.688 nan 8.310 nan 0.000 0.466 21 I N 1.807 122.333 120.570 -0.073 0.000 2.752 21 I HA -0.093 4.077 4.170 0.000 0.000 0.289 21 I C 0.409 176.534 176.117 0.012 0.000 1.197 21 I CA 0.222 61.442 61.300 -0.134 0.000 1.432 21 I CB 0.039 38.006 38.000 -0.056 0.000 1.359 21 I HN 0.306 nan 8.210 nan 0.000 0.571 22 Y N 4.644 124.964 120.300 0.034 0.000 2.627 22 Y HA 0.016 4.566 4.550 0.000 0.000 0.360 22 Y C 1.665 177.594 175.900 0.049 0.000 1.194 22 Y CA -0.396 57.724 58.100 0.034 0.000 1.283 22 Y CB -0.319 38.156 38.460 0.025 0.000 1.229 22 Y HN 0.877 nan 8.280 nan 0.000 0.476 23 G N -0.752 108.161 108.800 0.189 0.000 2.371 23 G HA2 0.122 4.082 3.960 0.000 0.000 0.177 23 G HA3 0.122 4.082 3.960 0.000 0.000 0.177 23 G C 0.058 175.079 174.900 0.201 0.000 1.427 23 G CA 0.298 45.510 45.100 0.187 0.000 0.739 23 G HN 0.121 nan 8.290 nan 0.000 1.033 24 V N -0.749 119.244 119.914 0.132 0.000 2.973 24 V HA 0.972 5.092 4.120 0.000 0.000 0.314 24 V C 0.449 176.579 176.094 0.060 0.000 1.066 24 V CA -0.123 62.222 62.300 0.075 0.000 1.021 24 V CB 1.272 33.103 31.823 0.013 0.000 1.076 24 V HN 0.423 nan 8.190 nan 0.000 0.462 25 G N 0.107 108.924 108.800 0.027 0.000 2.816 25 G HA2 0.423 4.383 3.960 0.000 0.000 0.288 25 G HA3 0.423 4.383 3.960 0.000 0.000 0.288 25 G C 0.135 175.040 174.900 0.008 0.000 1.334 25 G CA -0.748 44.369 45.100 0.028 0.000 0.978 25 G HN 0.645 nan 8.290 nan 0.000 0.493 26 K N -0.709 119.699 120.400 0.013 0.000 2.189 26 K HA -0.150 4.170 4.320 0.000 0.000 0.207 26 K C 2.497 179.096 176.600 -0.003 0.000 1.046 26 K CA 2.346 58.638 56.287 0.008 0.000 0.928 26 K CB -0.473 32.034 32.500 0.012 0.000 0.720 26 K HN 0.594 nan 8.250 nan 0.000 0.458 27 T N -0.392 114.156 114.554 -0.010 0.000 2.866 27 T HA 0.025 4.375 4.350 0.000 0.000 0.250 27 T C 1.985 176.654 174.700 -0.052 0.000 1.033 27 T CA 0.096 62.182 62.100 -0.024 0.000 1.145 27 T CB -0.089 68.767 68.868 -0.020 0.000 0.866 27 T HN 0.040 nan 8.240 nan 0.000 0.434 28 R N 1.939 122.394 120.500 -0.075 0.000 2.082 28 R HA -0.102 4.238 4.340 0.000 0.000 0.234 28 R C 2.944 179.177 176.300 -0.112 0.000 1.136 28 R CA 2.147 58.161 56.100 -0.143 0.000 0.935 28 R CB -1.190 28.987 30.300 -0.205 0.000 0.842 28 R HN 0.577 nan 8.270 nan 0.000 0.430 29 S N 0.573 116.232 115.700 -0.068 0.000 2.462 29 S HA -0.171 4.299 4.470 0.000 0.000 0.243 29 S C 1.915 176.492 174.600 -0.038 0.000 1.003 29 S CA 1.657 59.830 58.200 -0.045 0.000 0.970 29 S CB -0.129 63.061 63.200 -0.017 0.000 0.762 29 S HN 0.382 nan 8.310 nan 0.000 0.510 30 K N 1.276 121.653 120.400 -0.039 0.000 2.078 30 K HA 0.229 4.549 4.320 0.000 0.000 0.203 30 K C 2.334 178.910 176.600 -0.040 0.000 1.043 30 K CA 0.829 57.098 56.287 -0.030 0.000 0.960 30 K CB -0.683 31.805 32.500 -0.021 0.000 0.761 30 K HN 0.365 nan 8.250 nan 0.000 0.448 31 A N 1.857 124.643 122.820 -0.056 0.000 2.076 31 A HA -0.141 4.179 4.320 0.000 0.000 0.220 31 A C 2.030 179.577 177.584 -0.060 0.000 1.160 31 A CA 1.291 53.292 52.037 -0.060 0.000 0.653 31 A CB -0.604 18.348 19.000 -0.080 0.000 0.801 31 A HN 0.569 nan 8.150 nan 0.000 0.455 32 I N -1.112 119.419 120.570 -0.066 0.000 2.400 32 I HA -0.106 4.064 4.170 0.000 0.000 0.248 32 I C 2.037 178.131 176.117 -0.037 0.000 1.109 32 I CA 0.843 62.109 61.300 -0.056 0.000 1.425 32 I CB -0.061 37.903 38.000 -0.061 0.000 1.094 32 I HN 0.282 nan 8.210 nan 0.000 0.425 33 L N 0.979 122.182 121.223 -0.033 0.000 2.131 33 L HA -0.192 4.148 4.340 0.000 0.000 0.210 33 L C 2.858 179.713 176.870 -0.024 0.000 1.092 33 L CA 1.219 56.043 54.840 -0.025 0.000 0.759 33 L CB -0.930 41.115 42.059 -0.023 0.000 0.903 33 L HN 0.350 nan 8.230 nan 0.000 0.435 34 A N 0.470 123.274 122.820 -0.026 0.000 1.859 34 A HA -0.220 4.100 4.320 0.000 0.000 0.217 34 A C 2.305 179.877 177.584 -0.020 0.000 1.198 34 A CA 1.932 53.956 52.037 -0.022 0.000 0.629 34 A CB -0.771 18.215 19.000 -0.023 0.000 0.830 34 A HN 0.399 nan 8.150 nan 0.000 0.446 35 A N -1.372 121.435 122.820 -0.022 0.000 2.255 35 A HA 0.473 4.793 4.320 0.000 0.000 0.206 35 A C 1.696 179.271 177.584 -0.016 0.000 1.193 35 A CA 1.298 53.324 52.037 -0.018 0.000 0.794 35 A CB -0.599 18.390 19.000 -0.018 0.000 0.794 35 A HN 1.114 nan 8.150 nan 0.000 0.481 36 A N -2.684 120.125 122.820 -0.018 0.000 2.419 36 A HA 0.474 4.794 4.320 0.000 0.000 0.233 36 A C 1.829 179.403 177.584 -0.015 0.000 1.217 36 A CA 1.003 53.031 52.037 -0.016 0.000 0.944 36 A CB -0.285 18.705 19.000 -0.017 0.000 1.025 36 A HN 1.661 nan 8.150 nan 0.000 0.524 37 G N 0.407 109.197 108.800 -0.017 0.000 2.507 37 G HA2 -0.276 3.684 3.960 0.000 0.000 0.240 37 G HA3 -0.276 3.684 3.960 0.000 0.000 0.240 37 G C 0.322 175.210 174.900 -0.020 0.000 1.119 37 G CA 0.338 45.427 45.100 -0.017 0.000 0.664 37 G HN 0.555 nan 8.290 nan 0.000 0.516 38 I N 2.804 123.362 120.570 -0.020 0.000 2.828 38 I HA 0.376 4.546 4.170 0.000 0.000 0.292 38 I C 1.401 177.501 176.117 -0.028 0.000 1.206 38 I CA 0.220 61.507 61.300 -0.022 0.000 1.420 38 I CB -0.843 37.146 38.000 -0.019 0.000 1.368 38 I HN 0.555 nan 8.210 nan 0.000 0.556 39 A N 6.887 129.686 122.820 -0.036 0.000 2.267 39 A HA 0.283 4.603 4.320 0.000 0.000 0.271 39 A C 1.162 178.714 177.584 -0.054 0.000 1.131 39 A CA -0.248 51.762 52.037 -0.046 0.000 0.818 39 A CB 0.444 19.410 19.000 -0.057 0.000 1.118 39 A HN 0.776 nan 8.150 nan 0.000 0.501 40 E N -0.649 119.510 120.200 -0.067 0.000 2.166 40 E HA -0.068 4.282 4.350 0.000 0.000 0.192 40 E C 0.516 176.999 176.600 -0.195 0.000 0.967 40 E CA 0.949 57.307 56.400 -0.070 0.000 0.840 40 E CB -0.172 29.510 29.700 -0.031 0.000 0.795 40 E HN 0.794 nan 8.360 nan 0.000 0.470 41 D N 1.432 121.675 120.400 -0.261 0.000 2.403 41 D HA -0.085 4.555 4.640 0.000 0.000 0.227 41 D C 0.580 176.675 176.300 -0.342 0.000 0.995 41 D CA 0.379 54.108 54.000 -0.452 0.000 0.928 41 D CB -0.231 40.412 40.800 -0.262 0.000 0.887 41 D HN 0.066 nan 8.370 nan 0.000 0.529 42 V N -1.845 117.953 119.914 -0.193 0.000 2.370 42 V HA 0.415 4.535 4.120 0.000 0.000 0.279 42 V C -0.052 176.008 176.094 -0.056 0.000 1.029 42 V CA -1.447 60.790 62.300 -0.106 0.000 0.870 42 V CB 1.203 32.987 31.823 -0.066 0.000 0.984 42 V HN -0.265 nan 8.190 nan 0.000 0.451 43 K N 4.231 124.613 120.400 -0.029 0.000 2.350 43 K HA 0.358 4.678 4.320 0.000 0.000 0.279 43 K C 1.052 177.662 176.600 0.016 0.000 1.027 43 K CA -0.129 56.167 56.287 0.016 0.000 0.969 43 K CB 0.759 33.253 32.500 -0.010 0.000 0.954 43 K HN 0.752 nan 8.250 nan 0.000 0.474 44 I N 0.271 120.863 120.570 0.036 0.000 2.227 44 I HA -0.366 3.804 4.170 0.000 0.000 0.250 44 I C 2.007 178.143 176.117 0.033 0.000 1.087 44 I CA 1.531 62.850 61.300 0.032 0.000 1.352 44 I CB -1.406 36.617 38.000 0.040 0.000 1.043 44 I HN 0.653 nan 8.210 nan 0.000 0.425 45 S N 0.719 116.450 115.700 0.051 0.000 2.348 45 S HA -0.298 4.172 4.470 0.000 0.000 0.221 45 S C 2.102 176.716 174.600 0.023 0.000 1.033 45 S CA 1.572 59.804 58.200 0.053 0.000 1.010 45 S CB -0.543 62.712 63.200 0.092 0.000 0.891 45 S HN 0.710 nan 8.310 nan 0.000 0.442 46 E N 0.614 120.817 120.200 0.006 0.000 2.253 46 E HA -0.141 4.209 4.350 0.000 0.000 0.202 46 E C 0.497 177.094 176.600 -0.005 0.000 1.014 46 E CA 0.820 57.216 56.400 -0.007 0.000 0.823 46 E CB -0.554 29.133 29.700 -0.022 0.000 0.736 46 E HN 0.447 nan 8.360 nan 0.000 0.478 47 L N -0.130 121.092 121.223 -0.001 0.000 2.425 47 L HA 0.203 4.543 4.340 0.000 0.000 0.225 47 L C 0.553 177.424 176.870 0.001 0.000 1.222 47 L CA 0.345 55.183 54.840 -0.002 0.000 0.832 47 L CB 0.623 42.681 42.059 -0.001 0.000 1.238 47 L HN -0.041 nan 8.230 nan 0.000 0.533 48 S N -1.942 113.758 115.700 -0.001 0.000 2.720 48 S HA 0.235 4.705 4.470 0.000 0.000 0.287 48 S C 0.518 175.117 174.600 -0.000 0.000 1.168 48 S CA -0.562 57.638 58.200 0.000 0.000 0.832 48 S CB 1.453 64.652 63.200 -0.002 0.000 1.166 48 S HN 0.504 nan 8.310 nan 0.000 0.493 49 E N 1.727 121.927 120.200 -0.000 0.000 2.097 49 E HA -0.125 4.225 4.350 0.000 0.000 0.196 49 E C 1.431 178.030 176.600 -0.002 0.000 1.000 49 E CA 1.960 58.360 56.400 -0.001 0.000 0.804 49 E CB -0.745 28.954 29.700 -0.000 0.000 0.740 49 E HN 0.767 nan 8.360 nan 0.000 0.454 50 G N -0.970 107.829 108.800 -0.002 0.000 3.424 50 G HA2 -0.006 3.954 3.960 0.000 0.000 0.263 50 G HA3 -0.006 3.954 3.960 0.000 0.000 0.263 50 G C 0.657 175.554 174.900 -0.005 0.000 1.310 50 G CA -0.097 45.001 45.100 -0.004 0.000 1.089 50 G HN 0.097 nan 8.290 nan 0.000 0.534 51 Q N -0.837 118.960 119.800 -0.005 0.000 2.419 51 Q HA 0.106 4.446 4.340 0.000 0.000 0.187 51 Q C 1.959 177.956 176.000 -0.005 0.000 0.686 51 Q CA -0.143 55.656 55.803 -0.006 0.000 0.897 51 Q CB -0.388 28.346 28.738 -0.007 0.000 1.263 51 Q HN 0.393 nan 8.270 nan 0.000 0.457 52 I N 2.349 122.918 120.570 -0.003 0.000 2.286 52 I HA -0.159 4.011 4.170 0.000 0.000 0.245 52 I C 1.775 177.890 176.117 -0.003 0.000 1.104 52 I CA 2.160 63.459 61.300 -0.002 0.000 1.397 52 I CB -0.227 37.774 38.000 0.001 0.000 1.072 52 I HN 0.203 nan 8.210 nan 0.000 0.417 53 D N -0.347 120.052 120.400 -0.003 0.000 2.144 53 D HA -0.216 4.424 4.640 0.000 0.000 0.200 53 D C 2.214 178.512 176.300 -0.003 0.000 0.978 53 D CA 1.886 55.885 54.000 -0.003 0.000 0.833 53 D CB -0.195 40.604 40.800 -0.002 0.000 0.961 53 D HN 0.540 nan 8.370 nan 0.000 0.470 54 T N -1.182 113.370 114.554 -0.004 0.000 2.778 54 T HA -0.203 4.147 4.350 0.000 0.000 0.269 54 T C 2.176 176.873 174.700 -0.005 0.000 1.050 54 T CA 1.352 63.449 62.100 -0.004 0.000 1.137 54 T CB -0.816 68.048 68.868 -0.006 0.000 0.860 54 T HN 0.252 nan 8.240 nan 0.000 0.468 55 L N 0.424 121.643 121.223 -0.007 0.000 2.083 55 L HA -0.006 4.334 4.340 0.000 0.000 0.209 55 L C 3.022 179.889 176.870 -0.006 0.000 1.083 55 L CA 1.448 56.283 54.840 -0.008 0.000 0.752 55 L CB -0.701 41.353 42.059 -0.009 0.000 0.899 55 L HN 0.220 nan 8.230 nan 0.000 0.433 56 R N -0.122 120.376 120.500 -0.004 0.000 2.357 56 R HA -0.095 4.245 4.340 0.000 0.000 0.202 56 R C 1.257 177.559 176.300 0.003 0.000 1.047 56 R CA 0.544 56.643 56.100 -0.001 0.000 1.034 56 R CB -0.292 30.007 30.300 -0.002 0.000 0.875 56 R HN 0.364 nan 8.270 nan 0.000 0.473 57 D N 1.221 121.623 120.400 0.002 0.000 2.232 57 D HA -0.062 4.578 4.640 0.000 0.000 0.220 57 D C 1.003 177.308 176.300 0.008 0.000 0.982 57 D CA 0.939 54.942 54.000 0.005 0.000 0.892 57 D CB 0.132 40.933 40.800 0.002 0.000 1.040 57 D HN 0.132 nan 8.370 nan 0.000 0.463 58 E N 0.214 120.416 120.200 0.003 0.000 2.438 58 E HA -0.019 4.331 4.350 0.000 0.000 0.192 58 E C 1.218 177.822 176.600 0.007 0.000 1.110 58 E CA -0.204 56.198 56.400 0.003 0.000 0.893 58 E CB 0.502 30.197 29.700 -0.010 0.000 0.990 58 E HN -0.017 nan 8.360 nan 0.000 0.490 59 V N -0.537 119.387 119.914 0.017 0.000 3.565 59 V HA 0.165 4.285 4.120 0.000 0.000 0.260 59 V C 1.589 177.721 176.094 0.063 0.000 1.231 59 V CA 0.970 63.289 62.300 0.032 0.000 1.100 59 V CB 0.536 32.371 31.823 0.020 0.000 0.807 59 V HN 0.267 nan 8.190 nan 0.000 0.454 60 A N -0.004 122.846 122.820 0.050 0.000 2.252 60 A HA 0.091 4.411 4.320 0.000 0.000 0.207 60 A C 1.872 179.500 177.584 0.073 0.000 1.194 60 A CA 0.495 52.564 52.037 0.054 0.000 0.809 60 A CB -0.298 18.722 19.000 0.033 0.000 0.814 60 A HN 0.468 nan 8.150 nan 0.000 0.482 61 K N -0.894 119.567 120.400 0.102 0.000 2.128 61 K HA 0.164 4.484 4.320 0.000 0.000 0.202 61 K C 0.054 176.796 176.600 0.238 0.000 1.050 61 K CA 0.361 56.729 56.287 0.135 0.000 0.966 61 K CB -0.277 32.293 32.500 0.117 0.000 0.759 61 K HN 0.413 nan 8.250 nan 0.000 0.454 62 F N 0.910 120.864 119.950 0.006 0.000 2.411 62 F HA 0.244 4.771 4.527 -0.000 0.000 0.324 62 F C 0.304 176.110 175.800 0.011 0.000 1.086 62 F CA -1.752 56.253 58.000 0.009 0.000 1.028 62 F CB 0.935 39.942 39.000 0.011 0.000 1.284 62 F HN -0.380 nan 8.300 nan 0.000 0.501 63 V N 2.894 122.755 119.914 -0.090 0.000 2.539 63 V HA 0.687 4.807 4.120 0.000 0.000 0.292 63 V C -0.402 175.704 176.094 0.021 0.000 1.045 63 V CA -0.561 61.706 62.300 -0.056 0.000 0.945 63 V CB 1.284 33.025 31.823 -0.137 0.000 0.993 63 V HN 0.568 nan 8.190 nan 0.000 0.464 64 V N 0.785 120.727 119.914 0.046 0.000 3.181 64 V HA 0.666 4.786 4.120 0.000 0.000 0.307 64 V C -0.237 175.905 176.094 0.080 0.000 1.310 64 V CA -0.973 61.376 62.300 0.080 0.000 1.067 64 V CB 1.542 33.418 31.823 0.087 0.000 1.081 64 V HN 0.835 nan 8.190 nan 0.000 0.453 65 E N 0.440 120.720 120.200 0.132 0.000 3.900 65 E HA -0.322 4.028 4.350 0.000 0.000 0.233 65 E C 1.322 177.996 176.600 0.122 0.000 1.517 65 E CA 1.324 57.834 56.400 0.182 0.000 2.421 65 E CB -1.432 28.339 29.700 0.118 0.000 2.116 65 E HN 1.391 nan 8.360 nan 0.000 0.445 66 G N 0.854 109.720 108.800 0.110 0.000 2.875 66 G HA2 -0.418 3.542 3.960 0.000 0.000 0.227 66 G HA3 -0.418 3.542 3.960 0.000 0.000 0.227 66 G C 1.117 176.036 174.900 0.031 0.000 1.259 66 G CA 1.970 47.106 45.100 0.060 0.000 0.780 66 G HN 0.571 nan 8.290 nan 0.000 0.685 67 D N -0.190 120.223 120.400 0.022 0.000 2.239 67 D HA -0.081 4.559 4.640 0.000 0.000 0.202 67 D C 2.363 178.662 176.300 -0.002 0.000 0.993 67 D CA 0.467 54.471 54.000 0.006 0.000 0.874 67 D CB -0.212 40.590 40.800 0.004 0.000 0.922 67 D HN 0.253 nan 8.370 nan 0.000 0.464 68 L N 0.112 121.338 121.223 0.007 0.000 2.017 68 L HA -0.192 4.148 4.340 0.000 0.000 0.208 68 L C 2.224 179.086 176.870 -0.013 0.000 1.073 68 L CA 1.294 56.129 54.840 -0.008 0.000 0.745 68 L CB -0.077 41.988 42.059 0.010 0.000 0.894 68 L HN 0.054 nan 8.230 nan 0.000 0.432 69 R N -0.318 120.181 120.500 -0.001 0.000 2.073 69 R HA -0.182 4.158 4.340 0.000 0.000 0.234 69 R C 2.203 178.489 176.300 -0.024 0.000 1.134 69 R CA 1.305 57.396 56.100 -0.014 0.000 0.952 69 R CB -0.892 29.400 30.300 -0.015 0.000 0.850 69 R HN 0.436 nan 8.270 nan 0.000 0.433 70 R N 1.274 121.763 120.500 -0.018 0.000 2.070 70 R HA -0.139 4.201 4.340 0.000 0.000 0.233 70 R C 2.106 178.389 176.300 -0.029 0.000 1.137 70 R CA 1.708 57.794 56.100 -0.023 0.000 0.945 70 R CB -0.266 30.025 30.300 -0.015 0.000 0.845 70 R HN 0.258 nan 8.270 nan 0.000 0.430 71 E N 0.213 120.397 120.200 -0.027 0.000 2.219 71 E HA -0.216 4.134 4.350 0.000 0.000 0.198 71 E C 1.688 178.265 176.600 -0.039 0.000 0.998 71 E CA 1.315 57.696 56.400 -0.032 0.000 0.818 71 E CB 0.030 29.708 29.700 -0.036 0.000 0.741 71 E HN 0.326 nan 8.360 nan 0.000 0.477 72 I N 0.263 120.809 120.570 -0.040 0.000 2.339 72 I HA -0.158 4.012 4.170 0.000 0.000 0.245 72 I C 2.590 178.673 176.117 -0.057 0.000 1.096 72 I CA 0.900 62.173 61.300 -0.045 0.000 1.408 72 I CB -0.745 37.231 38.000 -0.040 0.000 1.092 72 I HN 0.001 nan 8.210 nan 0.000 0.423 73 S N -0.009 115.656 115.700 -0.058 0.000 2.387 73 S HA -0.279 4.191 4.470 0.000 0.000 0.230 73 S C 2.170 176.726 174.600 -0.074 0.000 1.035 73 S CA 1.915 60.071 58.200 -0.074 0.000 1.014 73 S CB -0.290 62.875 63.200 -0.059 0.000 0.836 73 S HN 0.375 nan 8.310 nan 0.000 0.466 74 M N 0.326 119.894 119.600 -0.054 0.000 2.098 74 M HA -0.025 4.455 4.480 0.000 0.000 0.262 74 M C 2.277 178.548 176.300 -0.048 0.000 1.072 74 M CA 1.545 56.817 55.300 -0.047 0.000 1.133 74 M CB -0.274 32.305 32.600 -0.035 0.000 1.344 74 M HN 0.276 nan 8.290 nan 0.000 0.414 75 S N 0.896 116.569 115.700 -0.045 0.000 2.374 75 S HA -0.182 4.288 4.470 0.000 0.000 0.227 75 S C 1.706 176.278 174.600 -0.047 0.000 1.037 75 S CA 1.686 59.862 58.200 -0.040 0.000 1.024 75 S CB -0.659 62.519 63.200 -0.037 0.000 0.861 75 S HN 0.462 nan 8.310 nan 0.000 0.456 76 I N 1.501 122.028 120.570 -0.072 0.000 2.127 76 I HA -0.236 3.934 4.170 0.000 0.000 0.241 76 I C 2.701 178.756 176.117 -0.103 0.000 1.075 76 I CA 1.291 62.525 61.300 -0.110 0.000 1.334 76 I CB -0.373 37.502 38.000 -0.208 0.000 1.040 76 I HN 0.209 nan 8.210 nan 0.000 0.405 77 K N 1.467 121.808 120.400 -0.098 0.000 2.103 77 K HA -0.236 4.084 4.320 0.000 0.000 0.207 77 K C 2.200 178.774 176.600 -0.042 0.000 1.048 77 K CA 1.438 57.681 56.287 -0.073 0.000 0.930 77 K CB -0.367 32.096 32.500 -0.062 0.000 0.716 77 K HN 0.231 nan 8.250 nan 0.000 0.444 78 R N 0.565 121.043 120.500 -0.036 0.000 2.096 78 R HA -0.169 4.171 4.340 0.000 0.000 0.240 78 R C 2.143 178.436 176.300 -0.012 0.000 1.139 78 R CA 1.782 57.869 56.100 -0.021 0.000 0.952 78 R CB -0.239 30.049 30.300 -0.019 0.000 0.854 78 R HN 0.170 nan 8.270 nan 0.000 0.436 79 L N 0.092 121.309 121.223 -0.009 0.000 2.446 79 L HA 0.039 4.379 4.340 0.000 0.000 0.219 79 L C 2.353 179.231 176.870 0.013 0.000 1.116 79 L CA 0.575 55.419 54.840 0.008 0.000 0.844 79 L CB -0.312 41.759 42.059 0.019 0.000 0.970 79 L HN 0.211 nan 8.230 nan 0.000 0.457 80 M N 0.278 119.875 119.600 -0.004 0.000 2.388 80 M HA -0.094 4.386 4.480 0.000 0.000 0.265 80 M C 1.767 178.065 176.300 -0.004 0.000 1.088 80 M CA 1.437 56.737 55.300 -0.001 0.000 1.134 80 M CB -0.422 32.152 32.600 -0.045 0.000 1.384 80 M HN 0.481 nan 8.290 nan 0.000 0.447 81 D N 0.966 121.360 120.400 -0.010 0.000 2.144 81 D HA -0.112 4.528 4.640 0.000 0.000 0.200 81 D C 0.643 176.944 176.300 0.002 0.000 0.978 81 D CA 0.369 54.364 54.000 -0.007 0.000 0.833 81 D CB -0.716 40.078 40.800 -0.010 0.000 0.961 81 D HN 0.393 nan 8.370 nan 0.000 0.470 82 L N 0.823 122.050 121.223 0.007 0.000 2.485 82 L HA 0.188 4.528 4.340 0.000 0.000 0.275 82 L C 1.707 178.589 176.870 0.020 0.000 1.207 82 L CA 0.086 54.934 54.840 0.014 0.000 0.855 82 L CB 0.454 42.523 42.059 0.017 0.000 1.114 82 L HN 0.006 nan 8.230 nan 0.000 0.485 83 G N 1.850 110.663 108.800 0.022 0.000 3.356 83 G HA2 0.119 4.079 3.960 0.000 0.000 0.239 83 G HA3 0.119 4.079 3.960 0.000 0.000 0.239 83 G C 0.475 175.402 174.900 0.046 0.000 1.252 83 G CA -0.369 44.748 45.100 0.029 0.000 1.611 83 G HN 0.780 nan 8.290 nan 0.000 0.580 84 C N -1.738 117.593 119.300 0.050 0.000 2.459 84 C HA 0.504 4.964 4.460 0.000 0.000 0.374 84 C C 1.621 176.673 174.990 0.104 0.000 1.241 84 C CA -1.408 57.658 59.018 0.079 0.000 2.352 84 C CB 0.484 28.266 27.740 0.070 0.000 2.490 84 C HN 0.511 nan 8.230 nan 0.000 0.583 85 Y N 1.959 122.265 120.300 0.010 0.000 2.151 85 Y HA -0.182 4.368 4.550 -0.000 0.000 0.284 85 Y C 2.805 178.709 175.900 0.006 0.000 1.166 85 Y CA 2.705 60.809 58.100 0.005 0.000 1.163 85 Y CB -0.524 37.935 38.460 -0.002 0.000 0.974 85 Y HN 0.900 nan 8.280 nan 0.000 0.511 86 R N -0.160 120.344 120.500 0.007 0.000 2.097 86 R HA -0.167 4.173 4.340 0.000 0.000 0.236 86 R C 2.574 178.833 176.300 -0.068 0.000 1.135 86 R CA 2.200 58.257 56.100 -0.073 0.000 0.934 86 R CB -1.222 29.105 30.300 0.044 0.000 0.846 86 R HN 0.484 nan 8.270 nan 0.000 0.431 87 G N 0.941 109.754 108.800 0.021 0.000 2.459 87 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 87 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 87 G C 1.513 176.407 174.900 -0.009 0.000 1.183 87 G CA 1.122 46.251 45.100 0.048 0.000 0.776 87 G HN 0.312 nan 8.290 nan 0.000 0.552 88 L N -0.233 120.953 121.223 -0.061 0.000 2.189 88 L HA -0.107 4.233 4.340 0.000 0.000 0.214 88 L C 3.050 179.830 176.870 -0.150 0.000 1.097 88 L CA 1.016 55.805 54.840 -0.085 0.000 0.764 88 L CB -0.301 41.716 42.059 -0.069 0.000 0.900 88 L HN 0.126 nan 8.230 nan 0.000 0.436 89 R N -1.799 118.542 120.500 -0.264 0.000 2.189 89 R HA 0.009 4.349 4.340 0.000 0.000 0.203 89 R C 2.080 178.290 176.300 -0.149 0.000 1.012 89 R CA 0.461 56.387 56.100 -0.290 0.000 1.015 89 R CB -0.387 29.599 30.300 -0.524 0.000 0.938 89 R HN 0.362 nan 8.270 nan 0.000 0.472 90 H N 1.534 120.522 119.070 -0.137 0.000 2.428 90 H HA -0.025 4.531 4.556 0.000 0.000 0.296 90 H C 1.500 176.788 175.328 -0.066 0.000 1.062 90 H CA 1.334 57.331 56.048 -0.086 0.000 1.350 90 H CB 0.326 30.047 29.762 -0.068 0.000 1.403 90 H HN 0.085 nan 8.280 nan 0.000 0.533 91 R N 0.298 120.839 120.500 0.068 0.000 2.335 91 R HA 0.134 4.474 4.340 0.000 0.000 0.223 91 R C 0.921 177.223 176.300 0.003 0.000 0.940 91 R CA 0.352 56.465 56.100 0.022 0.000 1.086 91 R CB 0.176 30.478 30.300 0.002 0.000 1.073 91 R HN 0.052 nan 8.270 nan 0.000 0.504 92 R N -0.337 120.159 120.500 -0.006 0.000 2.531 92 R HA 0.241 4.581 4.340 0.000 0.000 0.316 92 R C 0.237 176.526 176.300 -0.018 0.000 0.955 92 R CA 0.239 56.328 56.100 -0.019 0.000 1.120 92 R CB 1.359 31.636 30.300 -0.038 0.000 1.361 92 R HN 0.368 nan 8.270 nan 0.000 0.534 93 G N 2.267 111.064 108.800 -0.003 0.000 2.221 93 G HA2 -0.276 3.684 3.960 0.000 0.000 0.265 93 G HA3 -0.276 3.684 3.960 0.000 0.000 0.265 93 G C -0.056 174.823 174.900 -0.034 0.000 1.041 93 G CA 0.263 45.361 45.100 -0.004 0.000 0.807 93 G HN 0.148 nan 8.290 nan 0.000 0.502 94 L N 0.810 121.991 121.223 -0.070 0.000 2.331 94 L HA 0.501 4.841 4.340 0.000 0.000 0.275 94 L C -1.584 175.207 176.870 -0.132 0.000 1.022 94 L CA -2.613 52.175 54.840 -0.087 0.000 0.812 94 L CB 1.883 43.884 42.059 -0.096 0.000 1.257 94 L HN -0.080 nan 8.230 nan 0.000 0.435 95 P HA -0.056 nan 4.420 nan 0.000 0.263 95 P C 0.365 177.581 177.300 -0.140 0.000 1.195 95 P CA 0.143 63.181 63.100 -0.104 0.000 0.762 95 P CB 0.831 32.503 31.700 -0.047 0.000 0.799 96 V N 0.996 120.787 119.914 -0.206 0.000 3.578 96 V HA 0.258 4.378 4.120 0.000 0.000 0.290 96 V C 2.050 178.099 176.094 -0.075 0.000 1.376 96 V CA 0.418 62.595 62.300 -0.204 0.000 1.083 96 V CB -0.582 31.002 31.823 -0.399 0.000 0.911 96 V HN 0.208 nan 8.190 nan 0.000 0.433 97 R N 1.909 122.376 120.500 -0.054 0.000 2.055 97 R HA 0.498 4.838 4.340 0.000 0.000 0.221 97 R C 1.448 177.758 176.300 0.016 0.000 1.154 97 R CA 1.539 57.632 56.100 -0.012 0.000 0.975 97 R CB -0.188 30.102 30.300 -0.016 0.000 0.869 97 R HN 0.652 nan 8.270 nan 0.000 0.437 98 G N 0.080 108.889 108.800 0.015 0.000 4.047 98 G HA2 0.040 4.000 3.960 0.000 0.000 0.230 98 G HA3 0.040 4.000 3.960 0.000 0.000 0.230 98 G C -1.092 173.818 174.900 0.018 0.000 3.044 98 G CA -0.686 44.430 45.100 0.027 0.000 0.881 98 G HN 0.118 nan 8.290 nan 0.000 0.377 99 Q N -0.197 119.611 119.800 0.014 0.000 2.252 99 Q HA 0.681 5.021 4.340 0.000 0.000 0.256 99 Q C 0.527 176.536 176.000 0.015 0.000 1.020 99 Q CA -1.011 54.797 55.803 0.009 0.000 0.913 99 Q CB 1.130 29.868 28.738 -0.001 0.000 1.286 99 Q HN 0.448 nan 8.270 nan 0.000 0.480 100 R N -0.540 119.966 120.500 0.010 0.000 2.891 100 R HA 0.148 4.488 4.340 0.000 0.000 0.248 100 R C 0.516 176.822 176.300 0.010 0.000 1.439 100 R CA 0.047 56.155 56.100 0.012 0.000 1.288 100 R CB -0.167 30.138 30.300 0.008 0.000 1.212 100 R HN 0.667 nan 8.270 nan 0.000 0.605 101 T N 1.380 115.942 114.554 0.014 0.000 2.996 101 T HA -0.193 4.157 4.350 0.000 0.000 0.271 101 T C 1.212 175.917 174.700 0.009 0.000 1.126 101 T CA 1.646 63.750 62.100 0.008 0.000 1.103 101 T CB -0.097 68.777 68.868 0.009 0.000 0.870 101 T HN 0.768 nan 8.240 nan 0.000 0.528 102 K N 0.286 120.693 120.400 0.012 0.000 2.280 102 K HA 0.041 4.361 4.320 0.000 0.000 0.202 102 K C 0.609 177.212 176.600 0.006 0.000 1.047 102 K CA 0.924 57.217 56.287 0.010 0.000 0.942 102 K CB -0.245 32.261 32.500 0.010 0.000 0.739 102 K HN 0.376 nan 8.250 nan 0.000 0.457 103 T N -0.452 114.105 114.554 0.004 0.000 2.661 103 T HA 0.144 4.494 4.350 0.000 0.000 0.305 103 T C -1.400 173.300 174.700 0.001 0.000 1.441 103 T CA -1.191 60.911 62.100 0.002 0.000 0.999 103 T CB 0.722 69.591 68.868 0.002 0.000 1.650 103 T HN 0.105 nan 8.240 nan 0.000 0.489 104 N N 0.761 119.461 118.700 0.000 0.000 2.688 104 N HA 0.018 4.758 4.740 0.000 0.000 0.305 104 N C -0.178 175.331 175.510 -0.002 0.000 1.206 104 N CA 1.028 54.078 53.050 -0.000 0.000 0.738 104 N CB -0.533 37.954 38.487 0.000 0.000 0.999 104 N HN 1.027 nan 8.380 nan 0.000 0.559 105 A N 1.349 124.167 122.820 -0.003 0.000 2.716 105 A HA 0.202 4.522 4.320 0.000 0.000 0.197 105 A C 1.496 179.077 177.584 -0.006 0.000 1.118 105 A CA -0.446 51.588 52.037 -0.005 0.000 1.293 105 A CB 0.318 19.314 19.000 -0.007 0.000 1.198 105 A HN 0.275 nan 8.150 nan 0.000 0.506 106 R N 0.402 120.899 120.500 -0.004 0.000 2.132 106 R HA -0.141 4.199 4.340 0.000 0.000 0.233 106 R C 1.818 178.115 176.300 -0.005 0.000 1.125 106 R CA 2.456 58.553 56.100 -0.004 0.000 0.914 106 R CB -1.201 29.097 30.300 -0.003 0.000 0.845 106 R HN 0.488 nan 8.270 nan 0.000 0.431 107 T N 1.129 115.681 114.554 -0.005 0.000 2.822 107 T HA -0.198 4.152 4.350 0.000 0.000 0.270 107 T C 1.774 176.471 174.700 -0.006 0.000 1.064 107 T CA 1.777 63.874 62.100 -0.005 0.000 1.131 107 T CB -0.162 68.703 68.868 -0.004 0.000 0.858 107 T HN 0.154 nan 8.240 nan 0.000 0.483 108 R N 1.789 122.284 120.500 -0.008 0.000 2.054 108 R HA -0.009 4.331 4.340 0.000 0.000 0.223 108 R C 2.350 178.643 176.300 -0.011 0.000 1.176 108 R CA 1.832 57.925 56.100 -0.012 0.000 0.934 108 R CB -0.432 29.858 30.300 -0.017 0.000 0.828 108 R HN 0.459 nan 8.270 nan 0.000 0.441 109 K N -1.366 119.027 120.400 -0.012 0.000 1.978 109 K HA 0.123 4.443 4.320 0.000 0.000 0.214 109 K C 0.966 177.562 176.600 -0.007 0.000 1.049 109 K CA 1.439 57.719 56.287 -0.011 0.000 0.939 109 K CB -0.468 32.026 32.500 -0.009 0.000 0.721 109 K HN 0.426 nan 8.250 nan 0.000 0.441 110 G N -0.430 108.367 108.800 -0.006 0.000 2.334 110 G HA2 0.077 4.037 3.960 0.000 0.000 0.249 110 G HA3 0.077 4.037 3.960 0.000 0.000 0.249 110 G C -2.907 171.990 174.900 -0.005 0.000 1.327 110 G CA -0.549 44.548 45.100 -0.005 0.000 0.979 110 G HN 0.176 nan 8.290 nan 0.000 0.471 111 P HA 0.294 nan 4.420 nan 0.000 0.274 111 P C -0.619 176.679 177.300 -0.003 0.000 1.260 111 P CA -0.210 62.888 63.100 -0.004 0.000 0.793 111 P CB 0.512 32.210 31.700 -0.004 0.000 1.048 112 R N 0.697 121.195 120.500 -0.003 0.000 2.340 112 R HA 0.271 4.611 4.340 0.000 0.000 0.300 112 R C 0.348 176.647 176.300 -0.002 0.000 1.069 112 R CA -0.254 55.844 56.100 -0.002 0.000 0.984 112 R CB 0.551 30.850 30.300 -0.002 0.000 1.003 112 R HN 0.440 nan 8.270 nan 0.000 0.459 113 K N 3.340 123.739 120.400 -0.002 0.000 2.724 113 K HA 0.205 4.525 4.320 0.000 0.000 0.198 113 K C -1.487 175.112 176.600 -0.001 0.000 1.099 113 K CA -0.980 55.306 56.287 -0.002 0.000 1.025 113 K CB 0.623 33.122 32.500 -0.002 0.000 1.509 113 K HN 0.560 nan 8.250 nan 0.000 0.564 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 114 P CB 0.000 31.700 31.700 -0.001 0.000 0.726