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 3i1q_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 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.018 19.000 0.031 0.000 0.831 2 R N 1.475 121.991 120.500 0.028 0.000 2.080 2 R HA 0.031 4.371 4.340 0.000 0.000 0.236 2 R C 1.065 177.384 176.300 0.032 0.000 1.137 2 R CA 1.233 57.350 56.100 0.029 0.000 0.943 2 R CB -1.150 29.162 30.300 0.019 0.000 0.846 2 R HN 1.546 nan 8.270 nan 0.000 0.431 3 I N -2.000 118.586 120.570 0.027 0.000 7.699 3 I HA -0.324 3.846 4.170 0.000 0.000 0.126 3 I C 0.612 176.749 176.117 0.033 0.000 1.644 3 I CA 0.370 61.687 61.300 0.029 0.000 2.307 3 I CB -1.293 36.726 38.000 0.031 0.000 3.328 3 I HN 0.807 nan 8.210 nan 0.000 0.244 4 A N 3.116 125.952 122.820 0.028 0.000 1.888 4 A HA -0.226 4.094 4.320 0.000 0.000 0.344 4 A C 1.385 178.983 177.584 0.023 0.000 1.767 4 A CA 2.616 54.671 52.037 0.029 0.000 1.063 4 A CB -2.281 16.745 19.000 0.043 0.000 1.470 4 A HN 2.704 nan 8.150 nan 0.000 0.706 5 G N -1.812 107.007 108.800 0.031 0.000 2.557 5 G HA2 0.560 4.520 3.960 0.000 0.000 0.292 5 G HA3 0.560 4.520 3.960 0.000 0.000 0.292 5 G C 0.687 175.594 174.900 0.013 0.000 1.237 5 G CA 0.111 45.221 45.100 0.017 0.000 0.978 5 G HN 1.458 nan 8.290 nan 0.000 0.498 6 I N -1.660 118.906 120.570 -0.007 0.000 2.928 6 I HA 0.104 4.274 4.170 0.000 0.000 0.266 6 I C 0.721 176.845 176.117 0.011 0.000 1.234 6 I CA -1.090 60.206 61.300 -0.006 0.000 1.483 6 I CB -1.298 36.686 38.000 -0.026 0.000 1.097 6 I HN 0.091 nan 8.210 nan 0.000 0.455 7 N N 2.143 120.860 118.700 0.029 0.000 2.359 7 N HA 0.130 4.870 4.740 0.000 0.000 0.261 7 N C -0.388 175.160 175.510 0.063 0.000 1.267 7 N CA 0.554 53.646 53.050 0.069 0.000 0.864 7 N CB 0.184 38.757 38.487 0.144 0.000 1.063 7 N HN 0.283 nan 8.380 nan 0.000 0.474 8 I N 4.761 125.367 120.570 0.060 0.000 2.395 8 I HA 0.266 4.436 4.170 0.000 0.000 0.282 8 I C -2.001 174.157 176.117 0.068 0.000 1.107 8 I CA -1.692 59.642 61.300 0.056 0.000 1.210 8 I CB 0.503 38.531 38.000 0.047 0.000 1.456 8 I HN 0.306 nan 8.210 nan 0.000 0.504 9 P HA 0.569 nan 4.420 nan 0.000 0.281 9 P C -0.900 176.447 177.300 0.078 0.000 1.249 9 P CA -0.165 62.979 63.100 0.072 0.000 0.810 9 P CB 1.276 33.012 31.700 0.061 0.000 1.008 10 D N -1.263 119.202 120.400 0.108 0.000 2.913 10 D HA 0.165 4.805 4.640 0.000 0.000 0.293 10 D C -0.904 175.510 176.300 0.189 0.000 1.238 10 D CA -0.213 53.847 54.000 0.100 0.000 0.738 10 D CB -0.176 40.684 40.800 0.100 0.000 1.254 10 D HN 0.561 nan 8.370 nan 0.000 0.429 11 H N -1.403 117.654 119.070 -0.021 0.000 3.080 11 H HA -0.122 4.434 4.556 0.000 0.000 0.254 11 H C -0.446 174.840 175.328 -0.069 0.000 1.179 11 H CA 1.728 57.751 56.048 -0.040 0.000 1.144 11 H CB -1.186 28.558 29.762 -0.030 0.000 1.261 11 H HN 0.260 nan 8.280 nan 0.000 0.333 12 K N -0.078 120.323 120.400 0.002 0.000 2.409 12 K HA 0.407 4.727 4.320 0.000 0.000 0.252 12 K C -0.354 176.205 176.600 -0.069 0.000 1.036 12 K CA -1.176 55.078 56.287 -0.055 0.000 0.871 12 K CB 1.570 34.074 32.500 0.007 0.000 1.374 12 K HN 0.059 nan 8.250 nan 0.000 0.459 13 H N 0.730 119.808 119.070 0.013 0.000 2.928 13 H HA -0.004 4.552 4.556 0.000 0.000 0.338 13 H C 1.118 176.448 175.328 0.002 0.000 1.047 13 H CA 0.595 56.645 56.048 0.004 0.000 1.435 13 H CB 1.271 31.035 29.762 0.003 0.000 1.428 13 H HN 0.884 nan 8.280 nan 0.000 0.590 14 A N 4.659 127.565 122.820 0.143 0.000 1.881 14 A HA -0.268 4.052 4.320 0.000 0.000 0.219 14 A C 2.589 180.207 177.584 0.057 0.000 1.215 14 A CA 3.223 55.303 52.037 0.070 0.000 0.648 14 A CB -1.202 17.828 19.000 0.049 0.000 0.832 14 A HN 0.661 nan 8.150 nan 0.000 0.455 15 V N -1.415 118.530 119.914 0.052 0.000 2.252 15 V HA -0.302 3.818 4.120 0.000 0.000 0.249 15 V C 2.305 178.422 176.094 0.038 0.000 1.056 15 V CA 2.359 64.677 62.300 0.031 0.000 1.022 15 V CB -1.118 30.712 31.823 0.012 0.000 0.641 15 V HN 0.538 nan 8.190 nan 0.000 0.445 16 I N 0.934 121.539 120.570 0.060 0.000 2.716 16 I HA 0.032 4.202 4.170 0.000 0.000 0.259 16 I C 2.854 178.996 176.117 0.041 0.000 1.172 16 I CA 1.093 62.423 61.300 0.050 0.000 1.478 16 I CB -0.613 37.428 38.000 0.068 0.000 1.104 16 I HN 0.338 nan 8.210 nan 0.000 0.439 17 A N 1.209 124.058 122.820 0.049 0.000 1.972 17 A HA -0.124 4.196 4.320 0.000 0.000 0.219 17 A C 2.249 179.856 177.584 0.037 0.000 1.169 17 A CA 1.074 53.136 52.037 0.041 0.000 0.635 17 A CB -0.523 18.502 19.000 0.041 0.000 0.810 17 A HN 0.296 nan 8.150 nan 0.000 0.446 18 L N 0.685 121.929 121.223 0.035 0.000 2.191 18 L HA -0.139 4.201 4.340 0.000 0.000 0.212 18 L C 2.743 179.631 176.870 0.029 0.000 1.103 18 L CA 2.404 57.264 54.840 0.033 0.000 0.769 18 L CB -1.636 40.440 42.059 0.028 0.000 0.908 18 L HN 0.705 nan 8.230 nan 0.000 0.438 19 T N -5.155 109.410 114.554 0.018 0.000 3.113 19 T HA -0.050 4.300 4.350 0.000 0.000 0.263 19 T C 1.745 176.435 174.700 -0.016 0.000 1.143 19 T CA 0.822 62.923 62.100 0.001 0.000 1.090 19 T CB -0.224 68.640 68.868 -0.007 0.000 0.922 19 T HN 0.135 nan 8.240 nan 0.000 0.521 20 S N 0.846 116.550 115.700 0.006 0.000 2.555 20 S HA 0.198 4.668 4.470 0.000 0.000 0.230 20 S C 0.489 175.115 174.600 0.044 0.000 0.978 20 S CA -0.058 58.147 58.200 0.007 0.000 0.934 20 S CB -0.490 62.738 63.200 0.047 0.000 0.766 20 S HN 0.449 nan 8.310 nan 0.000 0.533 21 I N 1.799 122.407 120.570 0.062 0.000 2.441 21 I HA 0.083 4.253 4.170 0.000 0.000 0.287 21 I C -0.115 176.076 176.117 0.124 0.000 1.049 21 I CA -0.497 60.888 61.300 0.141 0.000 1.381 21 I CB 0.014 38.083 38.000 0.115 0.000 1.409 21 I HN 0.095 nan 8.210 nan 0.000 0.523 22 Y N 5.419 125.739 120.300 0.034 0.000 2.937 22 Y HA 0.402 4.952 4.550 -0.000 0.000 0.364 22 Y C 1.338 177.264 175.900 0.043 0.000 1.164 22 Y CA -0.055 58.065 58.100 0.032 0.000 2.025 22 Y CB -0.362 38.111 38.460 0.022 0.000 2.155 22 Y HN 0.749 nan 8.280 nan 0.000 0.409 23 G N -0.464 108.417 108.800 0.135 0.000 4.569 23 G HA2 0.198 4.158 3.960 0.000 0.000 0.221 23 G HA3 0.198 4.158 3.960 0.000 0.000 0.221 23 G C -1.041 173.946 174.900 0.145 0.000 0.778 23 G CA -0.031 45.157 45.100 0.148 0.000 1.115 23 G HN 0.396 nan 8.290 nan 0.000 0.774 24 V N -1.568 118.395 119.914 0.081 0.000 2.789 24 V HA 1.039 5.159 4.120 0.000 0.000 0.311 24 V C 0.311 176.415 176.094 0.017 0.000 1.073 24 V CA -0.002 62.330 62.300 0.054 0.000 0.921 24 V CB 1.579 33.433 31.823 0.051 0.000 1.009 24 V HN 0.858 nan 8.190 nan 0.000 0.426 25 G N 2.101 110.905 108.800 0.006 0.000 3.209 25 G HA2 0.477 4.437 3.960 0.000 0.000 0.236 25 G HA3 0.477 4.437 3.960 0.000 0.000 0.236 25 G C 0.052 174.947 174.900 -0.009 0.000 1.329 25 G CA -0.599 44.498 45.100 -0.005 0.000 1.015 25 G HN 0.610 nan 8.290 nan 0.000 0.571 26 K N -0.387 120.007 120.400 -0.011 0.000 2.147 26 K HA -0.052 4.268 4.320 0.000 0.000 0.205 26 K C 2.639 179.227 176.600 -0.020 0.000 1.049 26 K CA 1.559 57.839 56.287 -0.012 0.000 0.936 26 K CB -0.699 31.794 32.500 -0.011 0.000 0.722 26 K HN 0.446 nan 8.250 nan 0.000 0.446 27 T N 0.815 115.353 114.554 -0.026 0.000 2.746 27 T HA -0.079 4.271 4.350 0.000 0.000 0.267 27 T C 1.943 176.612 174.700 -0.052 0.000 1.039 27 T CA 1.043 63.119 62.100 -0.040 0.000 1.142 27 T CB 0.026 68.866 68.868 -0.048 0.000 0.866 27 T HN 0.242 nan 8.240 nan 0.000 0.444 28 R N 0.797 121.265 120.500 -0.052 0.000 2.093 28 R HA 0.102 4.442 4.340 0.000 0.000 0.224 28 R C 2.843 179.124 176.300 -0.031 0.000 1.101 28 R CA 0.979 57.042 56.100 -0.061 0.000 0.979 28 R CB -0.568 29.698 30.300 -0.057 0.000 0.877 28 R HN 0.276 nan 8.270 nan 0.000 0.441 29 S N 0.785 116.476 115.700 -0.015 0.000 2.500 29 S HA -0.078 4.392 4.470 0.000 0.000 0.239 29 S C 1.640 176.234 174.600 -0.009 0.000 0.989 29 S CA 1.129 59.326 58.200 -0.004 0.000 0.951 29 S CB 0.070 63.272 63.200 0.003 0.000 0.759 29 S HN 0.162 nan 8.310 nan 0.000 0.523 30 K N 0.836 121.225 120.400 -0.019 0.000 2.078 30 K HA 0.232 4.552 4.320 0.000 0.000 0.203 30 K C 2.332 178.918 176.600 -0.023 0.000 1.043 30 K CA 1.013 57.288 56.287 -0.020 0.000 0.960 30 K CB -0.794 31.691 32.500 -0.024 0.000 0.761 30 K HN 0.351 nan 8.250 nan 0.000 0.448 31 A N 1.666 124.466 122.820 -0.033 0.000 2.178 31 A HA -0.109 4.211 4.320 0.000 0.000 0.218 31 A C 1.887 179.457 177.584 -0.024 0.000 1.157 31 A CA 0.993 53.008 52.037 -0.036 0.000 0.689 31 A CB -0.367 18.596 19.000 -0.061 0.000 0.787 31 A HN 0.078 nan 8.150 nan 0.000 0.465 32 I N -0.434 120.127 120.570 -0.016 0.000 2.641 32 I HA -0.072 4.098 4.170 0.000 0.000 0.232 32 I C 2.443 178.559 176.117 -0.001 0.000 1.060 32 I CA 0.825 62.124 61.300 -0.003 0.000 1.417 32 I CB -1.579 36.425 38.000 0.006 0.000 1.227 32 I HN 0.258 nan 8.210 nan 0.000 0.434 33 L N 0.994 122.217 121.223 -0.000 0.000 2.129 33 L HA -0.166 4.174 4.340 0.000 0.000 0.212 33 L C 2.173 179.040 176.870 -0.003 0.000 1.087 33 L CA 1.386 56.226 54.840 0.000 0.000 0.757 33 L CB -0.824 41.235 42.059 0.001 0.000 0.896 33 L HN 0.247 nan 8.230 nan 0.000 0.434 34 A N -0.629 122.186 122.820 -0.008 0.000 2.291 34 A HA 0.419 4.739 4.320 0.000 0.000 0.220 34 A C 1.797 179.376 177.584 -0.008 0.000 1.262 34 A CA 0.874 52.905 52.037 -0.009 0.000 0.867 34 A CB -0.354 18.638 19.000 -0.013 0.000 0.888 34 A HN 0.374 nan 8.150 nan 0.000 0.487 35 A N -2.002 120.815 122.820 -0.005 0.000 2.456 35 A HA 0.645 4.965 4.320 0.000 0.000 0.237 35 A C 1.234 178.818 177.584 0.000 0.000 1.217 35 A CA 0.787 52.822 52.037 -0.003 0.000 0.962 35 A CB 0.229 19.227 19.000 -0.004 0.000 1.079 35 A HN 1.032 nan 8.150 nan 0.000 0.536 36 A N -1.372 121.449 122.820 0.001 0.000 2.605 36 A HA 0.499 4.819 4.320 0.000 0.000 0.292 36 A C 1.468 179.053 177.584 0.001 0.000 1.055 36 A CA 0.781 52.820 52.037 0.003 0.000 0.969 36 A CB -0.709 18.294 19.000 0.005 0.000 1.236 36 A HN 1.734 nan 8.150 nan 0.000 0.534 37 G N 0.093 108.893 108.800 -0.000 0.000 2.196 37 G HA2 -0.258 3.702 3.960 0.000 0.000 0.268 37 G HA3 -0.258 3.702 3.960 0.000 0.000 0.268 37 G C 0.258 175.158 174.900 -0.001 0.000 0.975 37 G CA 0.513 45.613 45.100 -0.001 0.000 0.648 37 G HN 0.528 nan 8.290 nan 0.000 0.538 38 I N 1.449 122.019 120.570 0.000 0.000 2.692 38 I HA 0.446 4.616 4.170 0.000 0.000 0.284 38 I C 1.450 177.567 176.117 -0.001 0.000 1.159 38 I CA 0.152 61.453 61.300 0.001 0.000 1.423 38 I CB -0.030 37.973 38.000 0.004 0.000 1.380 38 I HN 0.321 nan 8.210 nan 0.000 0.580 39 A N 6.514 129.333 122.820 -0.001 0.000 2.790 39 A HA 0.176 4.496 4.320 0.000 0.000 0.225 39 A C 1.297 178.876 177.584 -0.008 0.000 1.904 39 A CA 0.445 52.479 52.037 -0.006 0.000 0.878 39 A CB 0.121 19.118 19.000 -0.006 0.000 1.774 39 A HN 0.815 nan 8.150 nan 0.000 0.714 40 E N -1.064 119.125 120.200 -0.018 0.000 2.110 40 E HA 0.015 4.365 4.350 0.000 0.000 0.194 40 E C -0.222 176.362 176.600 -0.028 0.000 0.944 40 E CA 0.434 56.816 56.400 -0.031 0.000 0.899 40 E CB -0.299 29.366 29.700 -0.057 0.000 0.907 40 E HN 0.565 nan 8.360 nan 0.000 0.473 41 D N 2.279 122.647 120.400 -0.054 0.000 2.894 41 D HA 0.037 4.677 4.640 0.000 0.000 0.248 41 D C 0.315 176.695 176.300 0.133 0.000 1.291 41 D CA -0.411 53.580 54.000 -0.015 0.000 0.840 41 D CB 0.572 41.149 40.800 -0.371 0.000 1.044 41 D HN 0.158 nan 8.370 nan 0.000 0.484 42 V N -1.298 118.660 119.914 0.074 0.000 2.222 42 V HA 0.244 4.364 4.120 0.000 0.000 0.253 42 V C 0.667 176.790 176.094 0.048 0.000 1.210 42 V CA -1.245 61.088 62.300 0.055 0.000 1.079 42 V CB -0.644 31.194 31.823 0.024 0.000 1.265 42 V HN -0.075 nan 8.190 nan 0.000 0.494 43 K N 2.267 122.700 120.400 0.055 0.000 2.457 43 K HA 0.093 4.413 4.320 0.000 0.000 0.269 43 K C 0.717 177.300 176.600 -0.029 0.000 0.969 43 K CA 0.016 56.302 56.287 -0.002 0.000 0.921 43 K CB 0.666 33.139 32.500 -0.045 0.000 0.940 43 K HN 0.466 nan 8.250 nan 0.000 0.517 44 I N 0.896 121.428 120.570 -0.063 0.000 3.334 44 I HA -0.123 4.047 4.170 0.000 0.000 0.282 44 I C 1.601 177.673 176.117 -0.076 0.000 1.313 44 I CA 1.053 62.315 61.300 -0.064 0.000 1.396 44 I CB -0.434 37.522 38.000 -0.073 0.000 1.054 44 I HN 0.412 nan 8.210 nan 0.000 0.495 45 S N 0.489 116.137 115.700 -0.087 0.000 2.930 45 S HA 0.104 4.574 4.470 0.000 0.000 0.257 45 S C 1.109 175.686 174.600 -0.038 0.000 1.208 45 S CA 0.294 58.451 58.200 -0.073 0.000 1.233 45 S CB -0.594 62.557 63.200 -0.082 0.000 0.900 45 S HN 0.502 nan 8.310 nan 0.000 0.472 46 E N -0.148 120.035 120.200 -0.029 0.000 1.452 46 E HA 0.095 4.445 4.350 0.000 0.000 0.199 46 E C -0.378 176.215 176.600 -0.012 0.000 0.890 46 E CA -0.132 56.259 56.400 -0.015 0.000 1.031 46 E CB -0.642 29.053 29.700 -0.009 0.000 4.262 46 E HN 0.463 nan 8.360 nan 0.000 0.686 47 L N 2.244 123.458 121.223 -0.015 0.000 2.342 47 L HA 0.450 4.790 4.340 0.000 0.000 0.285 47 L C -0.338 176.525 176.870 -0.011 0.000 1.095 47 L CA -0.101 54.733 54.840 -0.010 0.000 0.843 47 L CB 0.609 42.663 42.059 -0.010 0.000 1.201 47 L HN 0.057 nan 8.230 nan 0.000 0.445 48 S N 2.554 118.250 115.700 -0.007 0.000 2.634 48 S HA 0.016 4.486 4.470 0.000 0.000 0.261 48 S C 0.903 175.502 174.600 -0.003 0.000 1.271 48 S CA -0.549 57.648 58.200 -0.005 0.000 0.985 48 S CB 1.600 64.798 63.200 -0.003 0.000 0.968 48 S HN 0.757 nan 8.310 nan 0.000 0.568 49 E N 1.742 121.941 120.200 -0.002 0.000 2.012 49 E HA -0.121 4.229 4.350 0.000 0.000 0.197 49 E C 2.031 178.633 176.600 0.002 0.000 1.007 49 E CA 1.835 58.235 56.400 0.001 0.000 0.816 49 E CB -0.965 28.735 29.700 0.002 0.000 0.762 49 E HN 0.770 nan 8.360 nan 0.000 0.451 50 G N -0.316 108.485 108.800 0.002 0.000 2.653 50 G HA2 -0.277 3.683 3.960 0.000 0.000 0.212 50 G HA3 -0.277 3.683 3.960 0.000 0.000 0.212 50 G C 1.384 176.286 174.900 0.003 0.000 1.138 50 G CA 0.742 45.844 45.100 0.003 0.000 0.782 50 G HN 0.345 nan 8.290 nan 0.000 0.535 51 Q N -0.846 118.956 119.800 0.003 0.000 2.392 51 Q HA 0.293 4.633 4.340 0.000 0.000 0.219 51 Q C 2.075 178.078 176.000 0.005 0.000 0.895 51 Q CA -0.183 55.621 55.803 0.003 0.000 0.929 51 Q CB 0.112 28.851 28.738 0.001 0.000 1.077 51 Q HN 0.513 nan 8.270 nan 0.000 0.532 52 I N 1.250 121.822 120.570 0.005 0.000 2.703 52 I HA -0.145 4.025 4.170 0.000 0.000 0.259 52 I C 0.856 176.979 176.117 0.010 0.000 1.151 52 I CA 0.961 62.265 61.300 0.007 0.000 1.470 52 I CB 0.190 38.193 38.000 0.005 0.000 1.112 52 I HN 0.238 nan 8.210 nan 0.000 0.437 53 D N -0.560 119.845 120.400 0.009 0.000 2.347 53 D HA -0.177 4.463 4.640 0.000 0.000 0.215 53 D C 1.958 178.265 176.300 0.012 0.000 0.976 53 D CA 1.299 55.306 54.000 0.011 0.000 0.884 53 D CB -0.825 39.981 40.800 0.009 0.000 0.915 53 D HN 0.359 nan 8.370 nan 0.000 0.526 54 T N -0.813 113.747 114.554 0.010 0.000 2.777 54 T HA -0.107 4.243 4.350 0.000 0.000 0.266 54 T C 2.079 176.787 174.700 0.013 0.000 1.040 54 T CA 0.794 62.900 62.100 0.010 0.000 1.141 54 T CB -0.733 68.140 68.868 0.008 0.000 0.868 54 T HN 0.206 nan 8.240 nan 0.000 0.444 55 L N 0.492 121.723 121.223 0.014 0.000 2.027 55 L HA 0.079 4.419 4.340 0.000 0.000 0.206 55 L C 3.192 180.076 176.870 0.023 0.000 1.074 55 L CA 1.423 56.274 54.840 0.018 0.000 0.745 55 L CB -0.675 41.395 42.059 0.018 0.000 0.898 55 L HN 0.223 nan 8.230 nan 0.000 0.433 56 R N 0.402 120.915 120.500 0.022 0.000 2.159 56 R HA -0.308 4.032 4.340 0.000 0.000 0.249 56 R C 1.917 178.234 176.300 0.027 0.000 1.136 56 R CA 2.691 58.806 56.100 0.025 0.000 0.951 56 R CB -0.339 29.973 30.300 0.020 0.000 0.876 56 R HN 0.342 nan 8.270 nan 0.000 0.440 57 D N -0.653 119.761 120.400 0.023 0.000 2.183 57 D HA -0.100 4.540 4.640 0.000 0.000 0.205 57 D C 1.661 177.979 176.300 0.030 0.000 0.962 57 D CA 0.838 54.853 54.000 0.025 0.000 0.849 57 D CB 0.042 40.853 40.800 0.019 0.000 0.978 57 D HN 0.236 nan 8.370 nan 0.000 0.488 58 E N -0.583 119.634 120.200 0.027 0.000 2.267 58 E HA -0.099 4.251 4.350 0.000 0.000 0.197 58 E C 1.689 178.313 176.600 0.041 0.000 0.998 58 E CA 0.457 56.874 56.400 0.029 0.000 0.830 58 E CB 0.027 29.739 29.700 0.020 0.000 0.751 58 E HN 0.198 nan 8.360 nan 0.000 0.491 59 V N -1.087 118.855 119.914 0.047 0.000 3.379 59 V HA 0.252 4.372 4.120 0.000 0.000 0.249 59 V C 1.725 177.870 176.094 0.085 0.000 1.184 59 V CA 1.009 63.349 62.300 0.068 0.000 1.106 59 V CB 0.221 32.081 31.823 0.060 0.000 0.826 59 V HN 0.310 nan 8.190 nan 0.000 0.465 60 A N 0.128 122.985 122.820 0.062 0.000 2.234 60 A HA -0.172 4.148 4.320 0.000 0.000 0.216 60 A C 2.007 179.629 177.584 0.063 0.000 1.167 60 A CA 1.687 53.756 52.037 0.053 0.000 0.698 60 A CB -0.449 18.572 19.000 0.034 0.000 0.779 60 A HN 0.639 nan 8.150 nan 0.000 0.475 61 K N -1.364 119.087 120.400 0.085 0.000 1.985 61 K HA -0.058 4.262 4.320 0.000 0.000 0.210 61 K C 0.396 177.087 176.600 0.152 0.000 1.047 61 K CA 0.838 57.185 56.287 0.100 0.000 0.932 61 K CB -0.199 32.361 32.500 0.101 0.000 0.716 61 K HN 0.441 nan 8.250 nan 0.000 0.439 62 F N 1.456 121.413 119.950 0.012 0.000 2.418 62 F HA 0.075 4.602 4.527 -0.000 0.000 0.341 62 F C 0.009 175.819 175.800 0.016 0.000 1.120 62 F CA -0.819 57.188 58.000 0.013 0.000 1.232 62 F CB 0.743 39.751 39.000 0.014 0.000 1.175 62 F HN -0.305 nan 8.300 nan 0.000 0.569 63 V N 7.400 127.023 119.914 -0.485 0.000 2.397 63 V HA 0.253 4.373 4.120 0.000 0.000 0.262 63 V C 0.128 176.088 176.094 -0.223 0.000 1.047 63 V CA 0.180 62.297 62.300 -0.306 0.000 1.003 63 V CB -0.014 31.619 31.823 -0.318 0.000 1.037 63 V HN 0.684 nan 8.190 nan 0.000 0.480 64 V N 2.376 122.262 119.914 -0.047 0.000 3.344 64 V HA 0.791 4.911 4.120 0.000 0.000 0.301 64 V C 0.513 176.627 176.094 0.034 0.000 1.286 64 V CA -0.743 61.578 62.300 0.035 0.000 1.028 64 V CB 1.084 32.975 31.823 0.113 0.000 1.223 64 V HN 0.592 nan 8.190 nan 0.000 0.478 65 E N -0.093 120.160 120.200 0.088 0.000 3.675 65 E HA -0.295 4.055 4.350 0.000 0.000 0.252 65 E C 1.269 177.859 176.600 -0.017 0.000 1.502 65 E CA 1.608 58.032 56.400 0.041 0.000 2.293 65 E CB -1.529 28.171 29.700 0.001 0.000 2.078 65 E HN 1.342 nan 8.360 nan 0.000 0.461 66 G N 0.315 109.071 108.800 -0.073 0.000 2.469 66 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 66 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 66 G C 1.096 175.969 174.900 -0.045 0.000 1.136 66 G CA 1.815 46.871 45.100 -0.073 0.000 0.759 66 G HN 0.512 nan 8.290 nan 0.000 0.562 67 D N -0.171 120.204 120.400 -0.041 0.000 2.144 67 D HA -0.085 4.555 4.640 0.000 0.000 0.199 67 D C 2.206 178.477 176.300 -0.049 0.000 0.984 67 D CA 0.598 54.572 54.000 -0.044 0.000 0.834 67 D CB -0.100 40.671 40.800 -0.048 0.000 0.955 67 D HN 0.275 nan 8.370 nan 0.000 0.465 68 L N 0.847 122.045 121.223 -0.042 0.000 1.988 68 L HA -0.073 4.267 4.340 0.000 0.000 0.207 68 L C 1.741 178.601 176.870 -0.017 0.000 1.071 68 L CA 1.662 56.477 54.840 -0.041 0.000 0.744 68 L CB -0.310 41.742 42.059 -0.012 0.000 0.893 68 L HN -0.173 nan 8.230 nan 0.000 0.433 69 R N 0.161 120.665 120.500 0.006 0.000 2.316 69 R HA -0.154 4.186 4.340 0.000 0.000 0.232 69 R C 2.233 178.529 176.300 -0.007 0.000 1.137 69 R CA 1.006 57.113 56.100 0.013 0.000 1.012 69 R CB -1.160 29.151 30.300 0.018 0.000 0.859 69 R HN 0.541 nan 8.270 nan 0.000 0.474 70 R N 0.603 121.090 120.500 -0.021 0.000 2.090 70 R HA -0.001 4.339 4.340 0.000 0.000 0.219 70 R C 1.492 177.774 176.300 -0.030 0.000 1.100 70 R CA 0.837 56.921 56.100 -0.027 0.000 0.991 70 R CB 0.129 30.409 30.300 -0.033 0.000 0.893 70 R HN -0.015 nan 8.270 nan 0.000 0.443 71 E N 0.911 121.089 120.200 -0.037 0.000 2.170 71 E HA 0.021 4.371 4.350 0.000 0.000 0.191 71 E C 2.095 178.674 176.600 -0.035 0.000 0.981 71 E CA 0.402 56.777 56.400 -0.041 0.000 0.830 71 E CB 0.047 29.712 29.700 -0.058 0.000 0.775 71 E HN 0.376 nan 8.360 nan 0.000 0.470 72 I N 0.589 121.143 120.570 -0.027 0.000 2.133 72 I HA -0.237 3.933 4.170 0.000 0.000 0.238 72 I C 2.030 178.131 176.117 -0.026 0.000 1.074 72 I CA 0.974 62.263 61.300 -0.019 0.000 1.342 72 I CB -0.257 37.744 38.000 0.001 0.000 1.053 72 I HN -0.063 nan 8.210 nan 0.000 0.404 73 S N 0.525 116.214 115.700 -0.018 0.000 2.528 73 S HA -0.180 4.290 4.470 0.000 0.000 0.244 73 S C 1.626 176.206 174.600 -0.034 0.000 0.982 73 S CA 1.082 59.269 58.200 -0.022 0.000 0.953 73 S CB -0.236 62.959 63.200 -0.010 0.000 0.754 73 S HN 0.351 nan 8.310 nan 0.000 0.529 74 M N 2.372 121.950 119.600 -0.036 0.000 2.299 74 M HA 0.031 4.511 4.480 0.000 0.000 0.264 74 M C 2.127 178.397 176.300 -0.049 0.000 1.095 74 M CA 1.639 56.916 55.300 -0.038 0.000 1.165 74 M CB -0.953 31.627 32.600 -0.034 0.000 1.349 74 M HN 0.221 nan 8.290 nan 0.000 0.446 75 S N 0.145 115.814 115.700 -0.053 0.000 2.419 75 S HA -0.129 4.341 4.470 0.000 0.000 0.235 75 S C 1.986 176.524 174.600 -0.103 0.000 1.019 75 S CA 1.506 59.669 58.200 -0.062 0.000 0.982 75 S CB -1.196 61.974 63.200 -0.051 0.000 0.789 75 S HN 0.613 nan 8.310 nan 0.000 0.490 76 I N 1.813 122.306 120.570 -0.128 0.000 2.193 76 I HA -0.123 4.047 4.170 0.000 0.000 0.240 76 I C 2.789 178.817 176.117 -0.147 0.000 1.084 76 I CA 1.500 62.668 61.300 -0.219 0.000 1.365 76 I CB -0.354 37.523 38.000 -0.206 0.000 1.064 76 I HN 0.346 nan 8.210 nan 0.000 0.410 77 K N 1.489 121.839 120.400 -0.083 0.000 2.113 77 K HA -0.266 4.053 4.320 0.000 0.000 0.208 77 K C 2.336 178.908 176.600 -0.047 0.000 1.047 77 K CA 1.646 57.902 56.287 -0.051 0.000 0.928 77 K CB -0.177 32.303 32.500 -0.034 0.000 0.716 77 K HN 0.122 nan 8.250 nan 0.000 0.446 78 R N 0.709 121.179 120.500 -0.050 0.000 2.105 78 R HA -0.100 4.240 4.340 0.000 0.000 0.239 78 R C 2.222 178.501 176.300 -0.036 0.000 1.135 78 R CA 1.421 57.498 56.100 -0.037 0.000 0.967 78 R CB -0.230 30.050 30.300 -0.035 0.000 0.861 78 R HN 0.278 nan 8.270 nan 0.000 0.442 79 L N -0.074 121.114 121.223 -0.058 0.000 2.362 79 L HA -0.100 4.240 4.340 0.000 0.000 0.219 79 L C 2.269 179.125 176.870 -0.024 0.000 1.134 79 L CA 0.863 55.676 54.840 -0.046 0.000 0.807 79 L CB -0.108 41.898 42.059 -0.088 0.000 0.927 79 L HN 0.334 nan 8.230 nan 0.000 0.447 80 M N -1.136 118.448 119.600 -0.028 0.000 2.486 80 M HA -0.058 4.422 4.480 0.000 0.000 0.264 80 M C 1.149 177.445 176.300 -0.007 0.000 1.125 80 M CA 0.935 56.229 55.300 -0.010 0.000 1.144 80 M CB 0.019 32.615 32.600 -0.008 0.000 1.353 80 M HN 0.068 nan 8.290 nan 0.000 0.466 81 D N 0.544 120.938 120.400 -0.010 0.000 2.289 81 D HA 0.012 4.652 4.640 0.000 0.000 0.207 81 D C 1.913 178.212 176.300 -0.002 0.000 0.966 81 D CA 0.855 54.851 54.000 -0.006 0.000 0.868 81 D CB 0.048 40.843 40.800 -0.009 0.000 0.943 81 D HN 0.255 nan 8.370 nan 0.000 0.514 82 L N -0.199 121.023 121.223 -0.001 0.000 2.044 82 L HA 0.082 4.422 4.340 0.000 0.000 0.205 82 L C 1.381 178.258 176.870 0.012 0.000 1.075 82 L CA 1.002 55.845 54.840 0.006 0.000 0.747 82 L CB -0.288 41.776 42.059 0.008 0.000 0.903 82 L HN 0.211 nan 8.230 nan 0.000 0.435 83 G N -0.708 108.100 108.800 0.013 0.000 2.248 83 G HA2 -0.276 3.684 3.960 0.000 0.000 0.263 83 G HA3 -0.276 3.684 3.960 0.000 0.000 0.263 83 G C 0.504 175.424 174.900 0.032 0.000 1.082 83 G CA 0.196 45.305 45.100 0.016 0.000 0.863 83 G HN 0.494 nan 8.290 nan 0.000 0.495 84 C N -2.242 117.085 119.300 0.045 0.000 2.939 84 C HA 0.710 5.170 4.460 0.000 0.000 0.149 84 C C 1.784 176.850 174.990 0.127 0.000 2.889 84 C CA 1.026 60.093 59.018 0.082 0.000 1.771 84 C CB -0.408 27.384 27.740 0.087 0.000 2.125 84 C HN 0.713 nan 8.230 nan 0.000 0.219 85 Y N 1.230 121.545 120.300 0.025 0.000 2.506 85 Y HA 0.287 4.837 4.550 -0.000 0.000 0.287 85 Y C 2.922 178.849 175.900 0.045 0.000 1.147 85 Y CA 0.884 59.001 58.100 0.028 0.000 1.241 85 Y CB -0.323 38.151 38.460 0.022 0.000 1.279 85 Y HN 0.353 nan 8.280 nan 0.000 0.527 86 R N 0.071 120.681 120.500 0.183 0.000 2.127 86 R HA -0.121 4.219 4.340 0.000 0.000 0.238 86 R C 2.341 178.709 176.300 0.112 0.000 1.134 86 R CA 1.270 57.458 56.100 0.147 0.000 0.975 86 R CB -0.994 29.411 30.300 0.176 0.000 0.865 86 R HN 0.488 nan 8.270 nan 0.000 0.447 87 G N 1.964 110.798 108.800 0.057 0.000 2.414 87 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 87 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 87 G C 1.559 176.467 174.900 0.013 0.000 1.188 87 G CA 0.392 45.515 45.100 0.039 0.000 0.783 87 G HN 0.091 nan 8.290 nan 0.000 0.537 88 L N -0.105 121.083 121.223 -0.058 0.000 1.990 88 L HA -0.152 4.188 4.340 0.000 0.000 0.213 88 L C 3.220 180.008 176.870 -0.136 0.000 1.072 88 L CA 1.279 56.056 54.840 -0.106 0.000 0.755 88 L CB -0.547 41.414 42.059 -0.164 0.000 0.889 88 L HN 0.079 nan 8.230 nan 0.000 0.432 89 R N -0.488 119.870 120.500 -0.236 0.000 2.096 89 R HA -0.186 4.154 4.340 0.000 0.000 0.240 89 R C 2.201 178.421 176.300 -0.134 0.000 1.139 89 R CA 1.493 57.459 56.100 -0.223 0.000 0.952 89 R CB -1.245 28.897 30.300 -0.263 0.000 0.854 89 R HN 0.527 nan 8.270 nan 0.000 0.436 90 H N -0.369 118.651 119.070 -0.084 0.000 2.457 90 H HA -0.010 4.546 4.556 0.000 0.000 0.294 90 H C 1.480 176.782 175.328 -0.043 0.000 1.064 90 H CA 0.931 56.951 56.048 -0.047 0.000 1.330 90 H CB 0.183 29.927 29.762 -0.030 0.000 1.395 90 H HN 0.077 nan 8.280 nan 0.000 0.541 91 R N 0.399 120.930 120.500 0.052 0.000 2.480 91 R HA 0.102 4.442 4.340 0.000 0.000 0.277 91 R C 0.765 177.056 176.300 -0.015 0.000 1.008 91 R CA 0.021 56.133 56.100 0.019 0.000 1.090 91 R CB 0.369 30.675 30.300 0.010 0.000 1.234 91 R HN 0.143 nan 8.270 nan 0.000 0.549 92 R N -1.532 118.946 120.500 -0.037 0.000 2.539 92 R HA 0.165 4.505 4.340 0.000 0.000 0.342 92 R C 0.114 176.384 176.300 -0.050 0.000 0.941 92 R CA 0.440 56.511 56.100 -0.048 0.000 1.146 92 R CB 1.604 31.861 30.300 -0.070 0.000 1.541 92 R HN 0.252 nan 8.270 nan 0.000 0.525 93 G N 2.462 111.229 108.800 -0.056 0.000 2.367 93 G HA2 -0.262 3.698 3.960 0.000 0.000 0.295 93 G HA3 -0.262 3.698 3.960 0.000 0.000 0.295 93 G C -0.341 174.517 174.900 -0.071 0.000 1.019 93 G CA 0.362 45.427 45.100 -0.059 0.000 1.224 93 G HN 0.126 nan 8.290 nan 0.000 0.510 94 L N 0.195 121.356 121.223 -0.103 0.000 2.469 94 L HA 0.531 4.871 4.340 0.000 0.000 0.256 94 L C -2.012 174.789 176.870 -0.114 0.000 1.006 94 L CA -2.588 52.197 54.840 -0.091 0.000 0.832 94 L CB 2.788 44.797 42.059 -0.083 0.000 1.421 94 L HN -0.020 nan 8.230 nan 0.000 0.410 95 P HA -0.042 nan 4.420 nan 0.000 0.264 95 P C 0.163 177.428 177.300 -0.059 0.000 1.179 95 P CA 0.093 63.159 63.100 -0.057 0.000 0.763 95 P CB 1.012 32.703 31.700 -0.014 0.000 0.806 96 V N 3.720 123.600 119.914 -0.056 0.000 3.212 96 V HA 0.070 4.190 4.120 0.000 0.000 0.244 96 V C 1.868 178.015 176.094 0.089 0.000 1.151 96 V CA 1.002 63.297 62.300 -0.010 0.000 1.119 96 V CB -0.590 31.195 31.823 -0.062 0.000 0.838 96 V HN 0.469 nan 8.190 nan 0.000 0.470 97 R N 1.098 121.632 120.500 0.057 0.000 2.547 97 R HA 0.333 4.673 4.340 0.000 0.000 0.258 97 R C 1.485 177.820 176.300 0.059 0.000 1.115 97 R CA 0.648 56.786 56.100 0.064 0.000 1.152 97 R CB -0.025 30.302 30.300 0.044 0.000 1.221 97 R HN 0.570 nan 8.270 nan 0.000 0.539 98 G N 0.951 109.801 108.800 0.084 0.000 2.179 98 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 98 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 98 G C 0.095 175.022 174.900 0.045 0.000 0.977 98 G CA -0.107 45.033 45.100 0.067 0.000 0.641 98 G HN 0.377 nan 8.290 nan 0.000 0.533 99 Q N 0.592 120.413 119.800 0.035 0.000 2.354 99 Q HA 0.380 4.720 4.340 0.000 0.000 0.310 99 Q C 1.101 177.115 176.000 0.023 0.000 1.104 99 Q CA 0.761 56.577 55.803 0.022 0.000 0.968 99 Q CB 0.236 28.982 28.738 0.013 0.000 1.251 99 Q HN 0.855 nan 8.270 nan 0.000 0.411 100 R N -0.076 120.433 120.500 0.016 0.000 2.698 100 R HA 0.064 4.404 4.340 0.000 0.000 0.266 100 R C 0.384 176.692 176.300 0.013 0.000 1.026 100 R CA 0.786 56.895 56.100 0.015 0.000 1.102 100 R CB 0.140 30.446 30.300 0.010 0.000 0.978 100 R HN 0.792 nan 8.270 nan 0.000 0.436 101 T N -1.875 112.688 114.554 0.015 0.000 3.040 101 T HA 0.107 4.457 4.350 0.000 0.000 0.266 101 T C 1.295 175.999 174.700 0.007 0.000 1.005 101 T CA -0.319 61.787 62.100 0.010 0.000 0.906 101 T CB 0.091 68.967 68.868 0.013 0.000 1.082 101 T HN 0.719 nan 8.240 nan 0.000 0.531 102 K N 1.884 122.288 120.400 0.008 0.000 2.097 102 K HA -0.019 4.301 4.320 0.000 0.000 0.206 102 K C 0.590 177.192 176.600 0.003 0.000 1.049 102 K CA 1.602 57.893 56.287 0.006 0.000 0.933 102 K CB -0.005 32.499 32.500 0.006 0.000 0.717 102 K HN 0.632 nan 8.250 nan 0.000 0.442 103 T N -2.465 112.091 114.554 0.003 0.000 2.647 103 T HA 0.197 4.547 4.350 0.000 0.000 0.295 103 T C -1.021 173.680 174.700 0.001 0.000 1.126 103 T CA -0.996 61.105 62.100 0.001 0.000 1.040 103 T CB 0.563 69.431 68.868 0.001 0.000 1.472 103 T HN 0.176 nan 8.240 nan 0.000 0.500 104 N N 0.510 119.210 118.700 -0.000 0.000 2.676 104 N HA -0.174 4.566 4.740 0.000 0.000 0.290 104 N C 0.318 175.826 175.510 -0.002 0.000 1.109 104 N CA 0.768 53.818 53.050 -0.001 0.000 0.779 104 N CB -0.754 37.733 38.487 0.000 0.000 0.947 104 N HN 0.975 nan 8.380 nan 0.000 0.566 105 A N 1.178 123.995 122.820 -0.004 0.000 2.551 105 A HA 0.150 4.470 4.320 0.000 0.000 0.252 105 A C 1.755 179.333 177.584 -0.010 0.000 1.199 105 A CA -0.274 51.759 52.037 -0.008 0.000 0.972 105 A CB 0.460 19.454 19.000 -0.009 0.000 1.153 105 A HN 0.276 nan 8.150 nan 0.000 0.559 106 R N 0.746 121.242 120.500 -0.007 0.000 2.208 106 R HA -0.196 4.144 4.340 0.000 0.000 0.262 106 R C 1.759 178.054 176.300 -0.009 0.000 1.166 106 R CA 2.317 58.413 56.100 -0.007 0.000 0.987 106 R CB -1.494 28.803 30.300 -0.005 0.000 0.887 106 R HN 0.603 nan 8.270 nan 0.000 0.459 107 T N 0.232 114.780 114.554 -0.009 0.000 2.571 107 T HA -0.139 4.211 4.350 0.000 0.000 0.255 107 T C 1.826 176.516 174.700 -0.018 0.000 1.100 107 T CA 1.298 63.392 62.100 -0.010 0.000 1.199 107 T CB -0.338 68.524 68.868 -0.009 0.000 0.870 107 T HN 0.093 nan 8.240 nan 0.000 0.399 108 R N 1.490 121.974 120.500 -0.027 0.000 2.303 108 R HA 0.056 4.396 4.340 0.000 0.000 0.225 108 R C 1.886 178.160 176.300 -0.043 0.000 1.114 108 R CA 1.274 57.346 56.100 -0.045 0.000 1.007 108 R CB -0.249 30.013 30.300 -0.063 0.000 0.861 108 R HN 0.378 nan 8.270 nan 0.000 0.471 109 K N -1.391 118.992 120.400 -0.029 0.000 2.391 109 K HA 0.171 4.491 4.320 0.000 0.000 0.197 109 K C -0.102 176.488 176.600 -0.017 0.000 1.087 109 K CA 0.595 56.867 56.287 -0.025 0.000 1.012 109 K CB 0.545 33.033 32.500 -0.020 0.000 0.925 109 K HN 0.237 nan 8.250 nan 0.000 0.547 110 G N 2.019 110.811 108.800 -0.014 0.000 2.814 110 G HA2 -0.197 3.763 3.960 0.000 0.000 0.677 110 G HA3 -0.197 3.763 3.960 0.000 0.000 0.677 110 G C -2.740 172.156 174.900 -0.007 0.000 1.429 110 G CA -0.905 44.189 45.100 -0.009 0.000 0.868 110 G HN 0.056 nan 8.290 nan 0.000 0.553 111 P HA 0.240 nan 4.420 nan 0.000 0.269 111 P C 0.346 177.644 177.300 -0.004 0.000 1.217 111 P CA -0.018 63.080 63.100 -0.004 0.000 0.783 111 P CB 0.365 32.064 31.700 -0.002 0.000 0.898 112 R N 1.284 121.783 120.500 -0.003 0.000 2.532 112 R HA 0.414 4.754 4.340 0.000 0.000 0.272 112 R C -0.433 175.866 176.300 -0.002 0.000 1.032 112 R CA -0.826 55.272 56.100 -0.003 0.000 1.089 112 R CB 0.514 30.813 30.300 -0.003 0.000 1.098 112 R HN 0.226 nan 8.270 nan 0.000 0.526 113 K N 2.578 122.976 120.400 -0.002 0.000 2.349 113 K HA 0.228 4.548 4.320 0.000 0.000 0.288 113 K C -1.674 174.925 176.600 -0.001 0.000 1.058 113 K CA -1.297 54.989 56.287 -0.002 0.000 0.953 113 K CB 0.270 32.769 32.500 -0.002 0.000 0.997 113 K HN 0.564 nan 8.250 nan 0.000 0.477 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 114 P CB 0.000 31.700 31.700 -0.001 0.000 0.726