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 2c45_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLRTMLKSKI HRATVTCADL HYVGSVTIDA DLMDAADLLE GEQVTIVDID DATA SEQUENCE NGARLVTYAI TGERGSGVIG INGAAAHLVH PGDLVILIAY ATMDDARART DATA SEQUENCE YQPRIVFVDA YNKP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 2.090 123.316 121.223 0.005 0.000 2.294 2 L HA 0.617 4.957 4.340 0.000 0.000 0.283 2 L C -0.581 176.297 176.870 0.014 0.000 1.015 2 L CA -0.595 54.249 54.840 0.008 0.000 0.831 2 L CB 1.549 43.611 42.059 0.006 0.000 1.217 2 L HN 0.639 nan 8.230 nan 0.000 0.420 3 R N 1.083 121.597 120.500 0.023 0.000 2.598 3 R HA 0.464 4.804 4.340 0.000 0.000 0.279 3 R C -0.128 176.202 176.300 0.050 0.000 0.984 3 R CA -0.662 55.458 56.100 0.033 0.000 0.999 3 R CB 2.211 32.535 30.300 0.040 0.000 1.114 3 R HN 0.433 nan 8.270 nan 0.000 0.493 4 T N 2.242 116.828 114.554 0.054 0.000 2.799 4 T HA 0.599 4.949 4.350 0.000 0.000 0.286 4 T C -0.248 174.551 174.700 0.165 0.000 0.973 4 T CA -0.396 61.755 62.100 0.086 0.000 1.035 4 T CB 0.474 69.357 68.868 0.025 0.000 0.932 4 T HN 0.429 nan 8.240 nan 0.000 0.469 5 M N 3.665 123.405 119.600 0.234 0.000 2.569 5 M HA 0.395 4.875 4.480 0.000 0.000 0.279 5 M C -1.167 175.247 176.300 0.189 0.000 1.253 5 M CA -1.204 54.247 55.300 0.252 0.000 0.867 5 M CB 2.111 34.815 32.600 0.173 0.000 1.727 5 M HN 0.497 nan 8.290 nan 0.000 0.467 6 L N 3.238 124.471 121.223 0.017 0.000 2.678 6 L HA 0.065 4.406 4.340 0.000 0.000 0.276 6 L C 1.058 177.816 176.870 -0.187 0.000 1.142 6 L CA 1.045 55.735 54.840 -0.250 0.000 0.961 6 L CB -0.157 41.742 42.059 -0.267 0.000 1.291 6 L HN 0.744 nan 8.230 nan 0.000 0.476 7 K N 2.425 122.735 120.400 -0.149 0.000 2.168 7 K HA 0.120 4.440 4.320 0.000 0.000 0.201 7 K C 0.100 176.591 176.600 -0.183 0.000 1.049 7 K CA 0.877 57.102 56.287 -0.103 0.000 0.974 7 K CB 0.350 32.894 32.500 0.073 0.000 0.792 7 K HN 0.761 nan 8.250 nan 0.000 0.463 8 S N -0.355 115.242 115.700 -0.171 0.000 2.596 8 S HA 0.487 4.957 4.470 0.000 0.000 0.270 8 S C -1.426 173.079 174.600 -0.158 0.000 1.155 8 S CA -0.995 57.113 58.200 -0.153 0.000 0.827 8 S CB 2.309 65.454 63.200 -0.090 0.000 1.130 8 S HN 0.218 nan 8.310 nan 0.000 0.467 9 K N 1.259 121.583 120.400 -0.128 0.000 2.587 9 K HA 0.405 4.725 4.320 0.000 0.000 0.256 9 K C -2.042 174.533 176.600 -0.042 0.000 0.974 9 K CA -0.585 55.649 56.287 -0.088 0.000 0.855 9 K CB 1.165 33.604 32.500 -0.101 0.000 1.292 9 K HN 0.799 nan 8.250 nan 0.000 0.444 10 I N 4.560 125.128 120.570 -0.003 0.000 2.287 10 I HA 0.122 4.292 4.170 0.000 0.000 0.290 10 I C -0.297 175.878 176.117 0.097 0.000 1.069 10 I CA -0.819 60.497 61.300 0.027 0.000 1.237 10 I CB 0.423 38.430 38.000 0.011 0.000 1.418 10 I HN 0.569 nan 8.210 nan 0.000 0.481 11 H N 7.700 126.792 119.070 0.037 0.000 2.864 11 H HA 0.278 4.834 4.556 0.000 0.000 0.281 11 H C 0.099 175.479 175.328 0.086 0.000 1.093 11 H CA -0.142 55.960 56.048 0.090 0.000 1.453 11 H CB 0.216 30.106 29.762 0.214 0.000 1.462 11 H HN 0.432 nan 8.280 nan 0.000 0.480 12 R N 1.979 122.307 120.500 -0.286 0.000 3.407 12 R HA -0.137 4.203 4.340 0.000 0.000 0.277 12 R C -0.520 175.715 176.300 -0.110 0.000 1.119 12 R CA 0.638 56.571 56.100 -0.278 0.000 0.750 12 R CB -2.156 27.867 30.300 -0.461 0.000 1.258 12 R HN 0.610 nan 8.270 nan 0.000 0.432 13 A N 0.621 123.414 122.820 -0.046 0.000 2.322 13 A HA 0.517 4.837 4.320 0.000 0.000 0.269 13 A C 0.589 178.168 177.584 -0.008 0.000 1.094 13 A CA 0.100 52.130 52.037 -0.012 0.000 0.807 13 A CB 0.612 19.615 19.000 0.004 0.000 1.047 13 A HN 0.193 nan 8.150 nan 0.000 0.487 14 T N 1.652 116.212 114.554 0.011 0.000 2.767 14 T HA 0.380 4.731 4.350 0.000 0.000 0.288 14 T C 0.018 174.732 174.700 0.023 0.000 0.963 14 T CA -0.378 61.734 62.100 0.020 0.000 1.019 14 T CB 1.007 69.897 68.868 0.038 0.000 0.923 14 T HN 0.411 nan 8.240 nan 0.000 0.468 15 V N 5.213 125.141 119.914 0.022 0.000 2.420 15 V HA -0.019 4.101 4.120 0.000 0.000 0.274 15 V C 1.706 177.816 176.094 0.027 0.000 1.003 15 V CA 0.510 62.823 62.300 0.022 0.000 1.092 15 V CB -0.470 31.369 31.823 0.026 0.000 1.002 15 V HN 1.041 nan 8.190 nan 0.000 0.473 16 T N 4.001 118.568 114.554 0.021 0.000 2.614 16 T HA -0.123 4.227 4.350 0.000 0.000 0.263 16 T C 0.860 175.570 174.700 0.017 0.000 1.055 16 T CA 1.857 63.967 62.100 0.017 0.000 1.162 16 T CB 0.012 68.886 68.868 0.011 0.000 0.863 16 T HN 0.929 nan 8.240 nan 0.000 0.414 17 C N -0.296 119.015 119.300 0.018 0.000 3.205 17 C HA 0.956 5.416 4.460 0.000 0.000 0.372 17 C C -1.342 173.668 174.990 0.033 0.000 1.892 17 C CA -0.566 58.465 59.018 0.022 0.000 1.516 17 C CB 1.095 28.844 27.740 0.016 0.000 2.371 17 C HN 0.742 nan 8.230 nan 0.000 0.468 18 A N 1.219 124.063 122.820 0.040 0.000 2.562 18 A HA 0.598 4.918 4.320 0.000 0.000 0.305 18 A C -1.944 175.677 177.584 0.062 0.000 1.059 18 A CA 0.248 52.318 52.037 0.054 0.000 0.835 18 A CB 0.740 19.785 19.000 0.074 0.000 1.299 18 A HN 1.230 nan 8.150 nan 0.000 0.392 19 D N 2.138 122.583 120.400 0.076 0.000 2.855 19 D HA 0.454 5.094 4.640 0.000 0.000 0.241 19 D C 0.550 176.930 176.300 0.133 0.000 1.277 19 D CA -0.574 53.483 54.000 0.095 0.000 0.918 19 D CB 1.506 42.364 40.800 0.096 0.000 1.462 19 D HN 0.296 nan 8.370 nan 0.000 0.559 20 L N 3.414 124.728 121.223 0.152 0.000 2.046 20 L HA 0.087 4.427 4.340 0.000 0.000 0.208 20 L C 0.236 177.269 176.870 0.271 0.000 1.077 20 L CA 1.922 56.889 54.840 0.211 0.000 0.747 20 L CB -0.957 41.229 42.059 0.212 0.000 0.896 20 L HN 0.552 nan 8.230 nan 0.000 0.432 21 H N -2.301 116.829 119.070 0.100 0.000 2.488 21 H HA 0.367 4.923 4.556 0.000 0.000 0.347 21 H C -1.095 174.356 175.328 0.205 0.000 1.174 21 H CA -0.451 55.671 56.048 0.123 0.000 1.307 21 H CB 0.290 30.119 29.762 0.112 0.000 1.517 21 H HN 0.069 nan 8.280 nan 0.000 0.554 22 Y N -0.305 120.042 120.300 0.079 0.000 2.611 22 Y HA -0.230 4.320 4.550 0.000 0.000 0.032 22 Y C -1.160 174.768 175.900 0.047 0.000 1.807 22 Y CA 0.011 58.146 58.100 0.059 0.000 1.343 22 Y CB -0.836 37.669 38.460 0.075 0.000 1.994 22 Y HN 0.393 nan 8.280 nan 0.000 0.270 23 V N 4.591 124.375 119.914 -0.217 0.000 2.713 23 V HA 0.817 4.937 4.120 0.000 0.000 0.307 23 V C 0.838 176.944 176.094 0.019 0.000 1.052 23 V CA 0.378 62.646 62.300 -0.053 0.000 0.967 23 V CB 1.746 33.547 31.823 -0.037 0.000 1.019 23 V HN 1.218 nan 8.190 nan 0.000 0.459 24 G N 1.187 110.014 108.800 0.045 0.000 4.983 24 G HA2 0.347 4.307 3.960 0.000 0.000 0.209 24 G HA3 0.347 4.307 3.960 0.000 0.000 0.209 24 G C 0.382 175.123 174.900 -0.264 0.000 0.863 24 G CA 1.050 46.165 45.100 0.025 0.000 0.793 24 G HN 1.288 nan 8.290 nan 0.000 0.341 25 S N -1.108 114.370 115.700 -0.371 0.000 4.155 25 S HA -0.360 4.110 4.470 0.000 0.000 0.538 25 S C 0.414 174.847 174.600 -0.279 0.000 1.768 25 S CA 1.487 59.392 58.200 -0.491 0.000 4.139 25 S CB -1.323 61.169 63.200 -1.180 0.000 0.908 25 S HN 1.340 nan 8.310 nan 0.000 0.461 26 V N 2.991 122.724 119.914 -0.301 0.000 2.407 26 V HA 0.660 4.780 4.120 0.000 0.000 0.291 26 V C 0.371 176.400 176.094 -0.109 0.000 1.018 26 V CA -0.094 62.117 62.300 -0.148 0.000 0.842 26 V CB 1.087 32.844 31.823 -0.111 0.000 0.996 26 V HN 1.134 nan 8.190 nan 0.000 0.426 27 T N 3.811 118.333 114.554 -0.054 0.000 2.733 27 T HA 0.764 5.114 4.350 0.000 0.000 0.294 27 T C -0.427 174.268 174.700 -0.009 0.000 0.956 27 T CA -0.339 61.750 62.100 -0.019 0.000 0.987 27 T CB 0.544 69.416 68.868 0.006 0.000 0.920 27 T HN 0.373 nan 8.240 nan 0.000 0.470 28 I N 2.389 122.957 120.570 -0.003 0.000 2.525 28 I HA 0.308 4.478 4.170 0.000 0.000 0.301 28 I C 0.535 176.657 176.117 0.008 0.000 0.992 28 I CA -1.195 60.106 61.300 0.002 0.000 1.162 28 I CB 1.474 39.474 38.000 0.000 0.000 1.332 28 I HN 0.637 nan 8.210 nan 0.000 0.458 29 D N 3.865 124.270 120.400 0.009 0.000 2.520 29 D HA -0.017 4.623 4.640 0.000 0.000 0.243 29 D C 1.029 177.336 176.300 0.011 0.000 1.160 29 D CA 0.386 54.393 54.000 0.011 0.000 0.877 29 D CB 1.427 42.235 40.800 0.014 0.000 1.150 29 D HN 0.710 nan 8.370 nan 0.000 0.494 30 A N 5.353 128.180 122.820 0.012 0.000 1.881 30 A HA -0.288 4.032 4.320 0.000 0.000 0.219 30 A C 1.800 179.390 177.584 0.009 0.000 1.215 30 A CA 2.038 54.082 52.037 0.012 0.000 0.648 30 A CB -0.439 18.569 19.000 0.013 0.000 0.832 30 A HN 0.770 nan 8.150 nan 0.000 0.455 31 D N -0.229 120.176 120.400 0.009 0.000 2.172 31 D HA -0.179 4.461 4.640 0.000 0.000 0.196 31 D C 1.939 178.241 176.300 0.003 0.000 0.999 31 D CA 1.544 55.548 54.000 0.007 0.000 0.856 31 D CB -0.326 40.480 40.800 0.010 0.000 0.934 31 D HN 0.521 nan 8.370 nan 0.000 0.453 32 L N 0.066 121.292 121.223 0.004 0.000 2.093 32 L HA -0.099 4.241 4.340 0.000 0.000 0.208 32 L C 2.698 179.565 176.870 -0.005 0.000 1.085 32 L CA 0.664 55.504 54.840 -0.001 0.000 0.755 32 L CB -0.279 41.782 42.059 0.004 0.000 0.904 32 L HN 0.013 nan 8.230 nan 0.000 0.435 33 M N -0.592 119.008 119.600 0.001 0.000 2.229 33 M HA -0.182 4.298 4.480 0.000 0.000 0.264 33 M C 1.661 177.961 176.300 0.000 0.000 1.063 33 M CA 1.424 56.725 55.300 0.003 0.000 1.114 33 M CB -0.411 32.196 32.600 0.011 0.000 1.387 33 M HN 0.246 nan 8.290 nan 0.000 0.420 34 D N 0.644 121.045 120.400 0.000 0.000 2.103 34 D HA -0.040 4.600 4.640 0.000 0.000 0.199 34 D C 2.048 178.341 176.300 -0.010 0.000 0.978 34 D CA 1.482 55.481 54.000 -0.001 0.000 0.829 34 D CB -0.297 40.504 40.800 0.002 0.000 0.981 34 D HN 0.288 nan 8.370 nan 0.000 0.464 35 A N 1.385 124.195 122.820 -0.016 0.000 1.883 35 A HA -0.094 4.226 4.320 0.000 0.000 0.217 35 A C 2.196 179.752 177.584 -0.047 0.000 1.186 35 A CA 2.350 54.368 52.037 -0.031 0.000 0.624 35 A CB -0.622 18.359 19.000 -0.031 0.000 0.822 35 A HN 0.257 nan 8.150 nan 0.000 0.444 36 A N -1.233 121.562 122.820 -0.042 0.000 2.251 36 A HA 0.349 4.669 4.320 0.000 0.000 0.209 36 A C 0.566 178.127 177.584 -0.038 0.000 1.187 36 A CA 0.903 52.907 52.037 -0.055 0.000 0.823 36 A CB -0.567 18.405 19.000 -0.047 0.000 0.846 36 A HN 0.767 nan 8.150 nan 0.000 0.486 37 D N -0.997 119.391 120.400 -0.021 0.000 3.400 37 D HA -0.142 4.498 4.640 0.000 0.000 0.226 37 D C -0.746 175.557 176.300 0.004 0.000 1.152 37 D CA 0.819 54.817 54.000 -0.003 0.000 1.008 37 D CB -1.378 39.423 40.800 0.003 0.000 0.866 37 D HN 0.373 nan 8.370 nan 0.000 0.402 38 L N 2.646 123.875 121.223 0.010 0.000 2.445 38 L HA 0.547 4.887 4.340 0.000 0.000 0.262 38 L C -0.125 176.761 176.870 0.026 0.000 0.974 38 L CA -1.121 53.731 54.840 0.019 0.000 0.822 38 L CB 1.722 43.789 42.059 0.014 0.000 1.339 38 L HN 0.180 nan 8.230 nan 0.000 0.409 39 L N 1.531 122.775 121.223 0.036 0.000 2.322 39 L HA 0.406 4.746 4.340 0.000 0.000 0.279 39 L C 0.341 177.242 176.870 0.052 0.000 1.036 39 L CA -0.605 54.258 54.840 0.038 0.000 0.807 39 L CB 1.646 43.727 42.059 0.036 0.000 1.226 39 L HN 0.624 nan 8.230 nan 0.000 0.433 40 E N 2.571 122.803 120.200 0.052 0.000 2.614 40 E HA 0.223 4.574 4.350 0.000 0.000 0.245 40 E C 0.242 176.894 176.600 0.087 0.000 1.039 40 E CA 0.595 57.038 56.400 0.072 0.000 0.948 40 E CB 0.138 29.875 29.700 0.062 0.000 0.937 40 E HN 0.796 nan 8.360 nan 0.000 0.498 41 G N 4.040 112.923 108.800 0.139 0.000 2.897 41 G HA2 -0.190 3.770 3.960 0.000 0.000 0.436 41 G HA3 -0.190 3.770 3.960 0.000 0.000 0.436 41 G C -0.629 174.335 174.900 0.107 0.000 1.079 41 G CA 0.052 45.237 45.100 0.141 0.000 1.090 41 G HN 0.605 nan 8.290 nan 0.000 0.480 42 E N 0.969 121.254 120.200 0.142 0.000 2.537 42 E HA 0.201 4.551 4.350 0.000 0.000 0.301 42 E C -0.112 176.560 176.600 0.121 0.000 0.990 42 E CA -0.660 55.801 56.400 0.103 0.000 0.828 42 E CB 0.957 30.703 29.700 0.077 0.000 1.243 42 E HN 0.557 nan 8.360 nan 0.000 0.414 43 Q N 2.447 122.312 119.800 0.109 0.000 2.247 43 Q HA 0.174 4.514 4.340 0.000 0.000 0.288 43 Q C -0.944 175.119 176.000 0.105 0.000 1.079 43 Q CA 0.346 56.216 55.803 0.111 0.000 0.932 43 Q CB 0.646 29.442 28.738 0.096 0.000 1.133 43 Q HN 0.242 nan 8.270 nan 0.000 0.377 44 V N 3.319 123.286 119.914 0.088 0.000 2.769 44 V HA 0.429 4.549 4.120 0.000 0.000 0.312 44 V C -0.157 175.980 176.094 0.072 0.000 1.061 44 V CA -0.783 61.559 62.300 0.069 0.000 0.931 44 V CB 2.450 34.291 31.823 0.031 0.000 1.010 44 V HN 0.725 nan 8.190 nan 0.000 0.433 45 T N 4.863 119.470 114.554 0.089 0.000 2.855 45 T HA 0.693 5.043 4.350 0.000 0.000 0.281 45 T C -0.485 174.248 174.700 0.055 0.000 1.007 45 T CA -0.196 61.959 62.100 0.091 0.000 1.009 45 T CB 1.033 70.005 68.868 0.174 0.000 0.983 45 T HN 0.387 nan 8.240 nan 0.000 0.455 46 I N 3.197 123.788 120.570 0.035 0.000 2.465 46 I HA 0.546 4.716 4.170 0.000 0.000 0.291 46 I C -0.489 175.641 176.117 0.021 0.000 1.014 46 I CA -1.250 60.062 61.300 0.019 0.000 1.093 46 I CB 1.966 39.964 38.000 -0.005 0.000 1.267 46 I HN 0.355 nan 8.210 nan 0.000 0.431 47 V N 1.549 121.477 119.914 0.025 0.000 2.483 47 V HA 0.479 4.599 4.120 0.000 0.000 0.297 47 V C -0.719 175.384 176.094 0.016 0.000 1.027 47 V CA -0.578 61.737 62.300 0.025 0.000 0.855 47 V CB 1.850 33.698 31.823 0.042 0.000 0.995 47 V HN 0.695 nan 8.190 nan 0.000 0.424 48 D N 4.014 124.418 120.400 0.007 0.000 2.411 48 D HA 0.320 4.960 4.640 0.000 0.000 0.225 48 D C 0.963 177.270 176.300 0.013 0.000 1.156 48 D CA -0.255 53.747 54.000 0.003 0.000 0.874 48 D CB 1.496 42.290 40.800 -0.011 0.000 1.034 48 D HN 0.522 nan 8.370 nan 0.000 0.502 49 I N 3.361 123.939 120.570 0.013 0.000 2.248 49 I HA -0.280 3.891 4.170 0.000 0.000 0.248 49 I C 1.627 177.754 176.117 0.017 0.000 1.107 49 I CA 1.376 62.685 61.300 0.015 0.000 1.373 49 I CB -0.220 37.783 38.000 0.005 0.000 1.055 49 I HN 0.382 nan 8.210 nan 0.000 0.418 50 D N -0.036 120.376 120.400 0.020 0.000 2.224 50 D HA -0.121 4.519 4.640 0.000 0.000 0.205 50 D C 1.158 177.479 176.300 0.035 0.000 0.965 50 D CA 1.200 55.217 54.000 0.028 0.000 0.852 50 D CB -0.232 40.591 40.800 0.038 0.000 0.947 50 D HN 0.574 nan 8.370 nan 0.000 0.494 51 N N -1.836 116.885 118.700 0.035 0.000 2.232 51 N HA 0.157 4.897 4.740 0.000 0.000 0.240 51 N C 0.942 176.468 175.510 0.027 0.000 1.307 51 N CA 0.076 53.149 53.050 0.039 0.000 0.859 51 N CB 0.431 38.955 38.487 0.062 0.000 1.260 51 N HN 0.001 nan 8.380 nan 0.000 0.501 52 G N -0.498 108.315 108.800 0.021 0.000 2.233 52 G HA2 -0.219 3.741 3.960 0.000 0.000 0.270 52 G HA3 -0.219 3.741 3.960 0.000 0.000 0.270 52 G C 0.493 175.401 174.900 0.014 0.000 1.011 52 G CA 0.421 45.532 45.100 0.019 0.000 0.762 52 G HN 0.903 nan 8.290 nan 0.000 0.511 53 A N -0.596 122.227 122.820 0.005 0.000 2.346 53 A HA 0.808 5.128 4.320 0.000 0.000 0.252 53 A C 0.819 178.403 177.584 -0.001 0.000 1.089 53 A CA 0.236 52.270 52.037 -0.005 0.000 0.797 53 A CB 0.477 19.458 19.000 -0.031 0.000 1.047 53 A HN 0.686 nan 8.150 nan 0.000 0.494 54 R N 0.049 120.548 120.500 -0.002 0.000 2.518 54 R HA 0.487 4.827 4.340 0.000 0.000 0.287 54 R C -1.686 174.614 176.300 0.000 0.000 1.135 54 R CA -0.277 55.827 56.100 0.006 0.000 0.967 54 R CB 1.274 31.582 30.300 0.014 0.000 1.212 54 R HN 0.656 nan 8.270 nan 0.000 0.422 55 L N 1.601 122.825 121.223 0.002 0.000 2.283 55 L HA 0.800 5.140 4.340 0.000 0.000 0.259 55 L C -0.626 176.252 176.870 0.013 0.000 1.027 55 L CA -1.440 53.399 54.840 -0.001 0.000 0.828 55 L CB 2.394 44.443 42.059 -0.016 0.000 1.380 55 L HN 0.175 nan 8.230 nan 0.000 0.425 56 V N -0.075 119.848 119.914 0.015 0.000 2.569 56 V HA 0.720 4.840 4.120 0.000 0.000 0.301 56 V C -0.367 175.750 176.094 0.038 0.000 1.044 56 V CA -0.240 62.079 62.300 0.032 0.000 0.874 56 V CB 1.823 33.663 31.823 0.029 0.000 1.002 56 V HN 0.912 nan 8.190 nan 0.000 0.424 57 T N 3.196 117.777 114.554 0.046 0.000 2.711 57 T HA 0.605 4.955 4.350 0.000 0.000 0.302 57 T C -1.483 173.279 174.700 0.103 0.000 1.373 57 T CA -0.421 61.719 62.100 0.067 0.000 1.000 57 T CB 1.427 70.267 68.868 -0.047 0.000 1.483 57 T HN 0.678 nan 8.240 nan 0.000 0.499 58 Y N 0.698 121.005 120.300 0.011 0.000 2.334 58 Y HA 0.848 5.399 4.550 0.000 0.000 0.325 58 Y C -0.056 175.854 175.900 0.016 0.000 1.308 58 Y CA -1.187 56.921 58.100 0.014 0.000 1.389 58 Y CB 0.199 38.664 38.460 0.008 0.000 1.328 58 Y HN 0.744 nan 8.280 nan 0.000 0.532 59 A N 2.182 125.050 122.820 0.080 0.000 2.337 59 A HA 0.750 5.070 4.320 0.000 0.000 0.329 59 A C -1.047 176.568 177.584 0.052 0.000 1.146 59 A CA -0.926 51.101 52.037 -0.017 0.000 0.800 59 A CB 0.488 19.498 19.000 0.016 0.000 1.220 59 A HN 0.766 nan 8.150 nan 0.000 0.472 60 I N 1.688 122.257 120.570 -0.002 0.000 2.406 60 I HA 0.226 4.396 4.170 0.000 0.000 0.290 60 I C -0.055 176.084 176.117 0.037 0.000 0.999 60 I CA -0.464 60.868 61.300 0.053 0.000 1.124 60 I CB 2.210 40.242 38.000 0.053 0.000 1.289 60 I HN 0.619 nan 8.210 nan 0.000 0.441 61 T N 5.181 119.764 114.554 0.048 0.000 2.784 61 T HA 0.223 4.573 4.350 0.000 0.000 0.291 61 T C 0.534 175.253 174.700 0.031 0.000 0.942 61 T CA -0.261 61.859 62.100 0.035 0.000 1.161 61 T CB 0.540 69.429 68.868 0.035 0.000 0.885 61 T HN 0.805 nan 8.240 nan 0.000 0.534 62 G N 2.035 110.848 108.800 0.022 0.000 2.552 62 G HA2 0.487 4.447 3.960 0.000 0.000 0.318 62 G HA3 0.487 4.447 3.960 0.000 0.000 0.318 62 G C -0.484 174.425 174.900 0.016 0.000 1.240 62 G CA -0.757 44.354 45.100 0.019 0.000 1.002 62 G HN 0.716 nan 8.290 nan 0.000 0.493 63 E N -0.478 119.729 120.200 0.012 0.000 2.404 63 E HA 0.128 4.478 4.350 0.000 0.000 0.261 63 E C 0.401 177.006 176.600 0.009 0.000 1.074 63 E CA -0.122 56.284 56.400 0.009 0.000 0.917 63 E CB 0.572 30.274 29.700 0.005 0.000 0.965 63 E HN 0.273 nan 8.360 nan 0.000 0.433 64 R N 1.188 121.693 120.500 0.008 0.000 2.641 64 R HA 0.144 4.484 4.340 0.000 0.000 0.269 64 R C 1.153 177.458 176.300 0.008 0.000 1.074 64 R CA 0.702 56.807 56.100 0.009 0.000 1.133 64 R CB 0.423 30.728 30.300 0.009 0.000 1.029 64 R HN 0.914 nan 8.270 nan 0.000 0.488 65 G N 0.494 109.301 108.800 0.012 0.000 2.413 65 G HA2 -0.427 3.533 3.960 0.000 0.000 0.259 65 G HA3 -0.427 3.533 3.960 0.000 0.000 0.259 65 G C 1.019 175.924 174.900 0.009 0.000 1.003 65 G CA 1.207 46.315 45.100 0.014 0.000 0.629 65 G HN 0.707 nan 8.290 nan 0.000 0.548 66 S N 0.554 116.255 115.700 0.003 0.000 2.537 66 S HA 0.280 4.750 4.470 0.000 0.000 0.240 66 S C 2.328 176.927 174.600 -0.001 0.000 0.981 66 S CA 1.239 59.436 58.200 -0.005 0.000 0.948 66 S CB -0.650 62.547 63.200 -0.004 0.000 0.759 66 S HN 2.365 nan 8.310 nan 0.000 0.531 67 G N 0.845 109.652 108.800 0.013 0.000 2.337 67 G HA2 -0.261 3.699 3.960 0.000 0.000 0.290 67 G HA3 -0.261 3.699 3.960 0.000 0.000 0.290 67 G C 0.129 175.040 174.900 0.018 0.000 1.003 67 G CA 0.354 45.469 45.100 0.025 0.000 0.825 67 G HN 0.664 nan 8.290 nan 0.000 0.509 68 V N 0.041 119.962 119.914 0.010 0.000 2.872 68 V HA 0.427 4.547 4.120 0.000 0.000 0.307 68 V C 1.049 177.149 176.094 0.009 0.000 1.072 68 V CA 0.742 63.047 62.300 0.008 0.000 1.148 68 V CB 1.324 33.151 31.823 0.006 0.000 0.954 68 V HN 0.361 nan 8.190 nan 0.000 0.490 69 I N 3.608 124.183 120.570 0.008 0.000 2.646 69 I HA 0.318 4.488 4.170 0.000 0.000 0.265 69 I C 0.271 176.390 176.117 0.004 0.000 1.350 69 I CA -0.066 61.237 61.300 0.004 0.000 0.990 69 I CB 1.145 39.150 38.000 0.008 0.000 1.352 69 I HN 0.733 nan 8.210 nan 0.000 0.509 70 G N 4.771 113.571 108.800 0.000 0.000 2.388 70 G HA2 0.804 4.764 3.960 0.000 0.000 0.330 70 G HA3 0.804 4.764 3.960 0.000 0.000 0.330 70 G C -0.741 174.153 174.900 -0.009 0.000 1.142 70 G CA -0.460 44.642 45.100 0.004 0.000 0.908 70 G HN 0.347 nan 8.290 nan 0.000 0.473 71 I N 1.759 122.328 120.570 -0.001 0.000 2.371 71 I HA 0.176 4.346 4.170 0.000 0.000 0.282 71 I C -0.764 175.358 176.117 0.010 0.000 1.031 71 I CA -0.743 60.548 61.300 -0.015 0.000 1.180 71 I CB 1.250 39.241 38.000 -0.014 0.000 1.336 71 I HN 0.282 nan 8.210 nan 0.000 0.467 72 N N 5.137 123.835 118.700 -0.004 0.000 2.426 72 N HA 0.595 5.335 4.740 0.000 0.000 0.275 72 N C 0.177 175.706 175.510 0.032 0.000 1.019 72 N CA -0.174 52.898 53.050 0.037 0.000 0.941 72 N CB 1.550 40.072 38.487 0.057 0.000 1.123 72 N HN 0.794 nan 8.380 nan 0.000 0.486 73 G N 1.133 109.977 108.800 0.072 0.000 3.344 73 G HA2 0.201 4.161 3.960 0.000 0.000 0.677 73 G HA3 0.201 4.161 3.960 0.000 0.000 0.677 73 G C 0.879 175.812 174.900 0.056 0.000 1.155 73 G CA 0.090 45.230 45.100 0.066 0.000 1.137 73 G HN 1.392 nan 8.290 nan 0.000 0.571 74 A N 1.413 124.287 122.820 0.090 0.000 1.282 74 A HA 0.005 4.325 4.320 0.000 0.000 0.226 74 A C 2.801 180.414 177.584 0.048 0.000 0.465 74 A CA 3.454 55.498 52.037 0.012 0.000 1.095 74 A CB -1.751 17.223 19.000 -0.045 0.000 1.470 74 A HN 2.891 nan 8.150 nan 0.000 0.723 75 A N -0.283 122.551 122.820 0.023 0.000 2.259 75 A HA 0.387 4.707 4.320 0.000 0.000 0.212 75 A C 2.280 179.890 177.584 0.042 0.000 1.178 75 A CA 1.719 53.760 52.037 0.006 0.000 0.734 75 A CB -1.068 17.917 19.000 -0.026 0.000 0.774 75 A HN 2.223 nan 8.150 nan 0.000 0.481 76 A N -0.708 122.193 122.820 0.136 0.000 2.067 76 A HA 0.002 4.322 4.320 0.000 0.000 0.219 76 A C 1.234 178.926 177.584 0.180 0.000 1.158 76 A CA 0.580 52.705 52.037 0.148 0.000 0.661 76 A CB -0.512 18.589 19.000 0.169 0.000 0.801 76 A HN 0.759 nan 8.150 nan 0.000 0.452 77 H N -2.444 116.641 119.070 0.025 0.000 2.523 77 H HA 0.460 5.016 4.556 0.000 0.000 0.317 77 H C 1.127 176.368 175.328 -0.145 0.000 1.511 77 H CA -0.592 55.497 56.048 0.069 0.000 1.499 77 H CB 0.406 30.206 29.762 0.064 0.000 1.742 77 H HN 0.094 nan 8.280 nan 0.000 0.750 78 L N -1.645 119.585 121.223 0.011 0.000 3.437 78 L HA -0.346 3.994 4.340 0.000 0.000 0.069 78 L C 0.137 176.753 176.870 -0.422 0.000 4.438 78 L CA 1.588 56.349 54.840 -0.131 0.000 0.479 78 L CB -1.541 40.482 42.059 -0.061 0.000 3.549 78 L HN 0.276 nan 8.230 nan 0.000 0.729 79 V N 0.372 120.019 119.914 -0.446 0.000 2.472 79 V HA 0.554 4.675 4.120 0.000 0.000 0.290 79 V C -0.069 175.690 176.094 -0.559 0.000 1.037 79 V CA -0.581 61.474 62.300 -0.407 0.000 0.908 79 V CB 1.443 33.169 31.823 -0.162 0.000 0.985 79 V HN 0.243 nan 8.190 nan 0.000 0.454 80 H N 2.686 121.768 119.070 0.021 0.000 2.908 80 H HA 0.516 5.072 4.556 0.000 0.000 0.350 80 H C -2.704 172.630 175.328 0.010 0.000 1.217 80 H CA -2.237 53.820 56.048 0.014 0.000 1.168 80 H CB 1.976 31.743 29.762 0.009 0.000 1.891 80 H HN 0.332 nan 8.280 nan 0.000 0.566 81 P HA 0.079 nan 4.420 nan 0.000 0.272 81 P C 0.793 178.134 177.300 0.070 0.000 1.230 81 P CA 1.133 64.280 63.100 0.078 0.000 0.788 81 P CB 0.331 32.064 31.700 0.055 0.000 0.949 82 G N 0.128 108.957 108.800 0.047 0.000 2.175 82 G HA2 -0.220 3.740 3.960 0.000 0.000 0.265 82 G HA3 -0.220 3.740 3.960 0.000 0.000 0.265 82 G C -0.385 174.540 174.900 0.042 0.000 0.979 82 G CA 0.059 45.183 45.100 0.040 0.000 0.663 82 G HN 0.517 nan 8.290 nan 0.000 0.533 83 D N -0.062 120.367 120.400 0.048 0.000 2.177 83 D HA 0.563 5.203 4.640 0.000 0.000 0.247 83 D C 0.690 177.001 176.300 0.018 0.000 1.063 83 D CA -0.349 53.675 54.000 0.040 0.000 0.867 83 D CB 1.163 41.992 40.800 0.048 0.000 1.168 83 D HN 0.204 nan 8.370 nan 0.000 0.445 84 L N 2.518 123.745 121.223 0.008 0.000 2.260 84 L HA 0.385 4.725 4.340 0.000 0.000 0.289 84 L C 0.155 177.019 176.870 -0.010 0.000 1.057 84 L CA -0.672 54.161 54.840 -0.011 0.000 0.811 84 L CB 0.386 42.429 42.059 -0.026 0.000 1.184 84 L HN 0.203 nan 8.230 nan 0.000 0.429 85 V N 1.514 121.422 119.914 -0.011 0.000 3.204 85 V HA 0.669 4.789 4.120 0.000 0.000 0.316 85 V C -0.346 175.748 176.094 0.000 0.000 1.160 85 V CA -0.910 61.388 62.300 -0.003 0.000 1.044 85 V CB 2.455 34.276 31.823 -0.003 0.000 1.136 85 V HN 0.509 nan 8.190 nan 0.000 0.455 86 I N 1.133 121.715 120.570 0.020 0.000 2.533 86 I HA 0.494 4.664 4.170 0.000 0.000 0.290 86 I C -1.004 175.133 176.117 0.034 0.000 1.056 86 I CA -0.464 60.863 61.300 0.044 0.000 1.057 86 I CB 2.047 40.097 38.000 0.083 0.000 1.240 86 I HN 0.453 nan 8.210 nan 0.000 0.423 87 L N 6.816 128.055 121.223 0.027 0.000 2.295 87 L HA 0.658 4.998 4.340 0.000 0.000 0.285 87 L C -0.637 176.230 176.870 -0.004 0.000 1.035 87 L CA -0.535 54.313 54.840 0.012 0.000 0.806 87 L CB 1.374 43.435 42.059 0.004 0.000 1.214 87 L HN 0.428 nan 8.230 nan 0.000 0.426 88 I N 2.289 122.855 120.570 -0.007 0.000 2.619 88 I HA 0.699 4.869 4.170 0.000 0.000 0.292 88 I C -0.480 175.601 176.117 -0.059 0.000 1.100 88 I CA -0.664 60.586 61.300 -0.082 0.000 1.043 88 I CB 2.281 40.213 38.000 -0.114 0.000 1.239 88 I HN 0.645 nan 8.210 nan 0.000 0.420 89 A N 5.099 127.835 122.820 -0.140 0.000 2.357 89 A HA 0.758 5.078 4.320 0.000 0.000 0.295 89 A C -1.287 176.235 177.584 -0.103 0.000 1.121 89 A CA -0.371 51.651 52.037 -0.025 0.000 0.742 89 A CB 0.606 19.610 19.000 0.006 0.000 1.181 89 A HN 0.591 nan 8.150 nan 0.000 0.454 90 Y N 1.321 121.637 120.300 0.027 0.000 2.677 90 Y HA 0.724 5.274 4.550 0.000 0.000 0.428 90 Y C 1.007 176.938 175.900 0.051 0.000 1.390 90 Y CA 0.042 58.163 58.100 0.035 0.000 1.815 90 Y CB 0.645 39.123 38.460 0.030 0.000 1.738 90 Y HN 1.175 nan 8.280 nan 0.000 0.662 91 A N -0.322 122.652 122.820 0.256 0.000 2.449 91 A HA 0.396 4.717 4.320 0.000 0.000 0.304 91 A C -0.619 177.045 177.584 0.133 0.000 1.004 91 A CA -0.505 51.628 52.037 0.159 0.000 0.871 91 A CB -0.641 18.446 19.000 0.146 0.000 1.092 91 A HN 0.767 nan 8.150 nan 0.000 0.364 92 T N 0.874 115.479 114.554 0.086 0.000 2.907 92 T HA 0.714 5.064 4.350 0.000 0.000 0.298 92 T C 0.298 175.022 174.700 0.041 0.000 1.017 92 T CA -0.001 62.134 62.100 0.058 0.000 1.118 92 T CB 0.147 69.035 68.868 0.034 0.000 0.948 92 T HN 0.749 nan 8.240 nan 0.000 0.531 93 M N 1.508 121.127 119.600 0.032 0.000 2.664 93 M HA 0.393 4.873 4.480 0.000 0.000 0.279 93 M C -1.040 175.259 176.300 -0.002 0.000 1.275 93 M CA -1.059 54.242 55.300 0.002 0.000 0.829 93 M CB 2.075 34.668 32.600 -0.011 0.000 1.727 93 M HN 0.631 nan 8.290 nan 0.000 0.459 94 D N 0.648 121.036 120.400 -0.020 0.000 2.350 94 D HA 0.056 4.696 4.640 0.000 0.000 0.249 94 D C 0.514 176.808 176.300 -0.010 0.000 1.119 94 D CA 0.402 54.392 54.000 -0.015 0.000 0.886 94 D CB 0.970 41.756 40.800 -0.024 0.000 1.195 94 D HN 0.650 nan 8.370 nan 0.000 0.437 95 D N 2.629 123.029 120.400 -0.000 0.000 2.332 95 D HA -0.238 4.402 4.640 0.000 0.000 0.209 95 D C 1.474 177.776 176.300 0.003 0.000 0.988 95 D CA 1.670 55.673 54.000 0.006 0.000 0.912 95 D CB 0.160 40.964 40.800 0.007 0.000 0.899 95 D HN 0.427 nan 8.370 nan 0.000 0.477 96 A N 0.311 123.126 122.820 -0.008 0.000 1.843 96 A HA -0.102 4.218 4.320 0.000 0.000 0.213 96 A C 2.170 179.743 177.584 -0.019 0.000 1.202 96 A CA 0.998 53.028 52.037 -0.012 0.000 0.607 96 A CB -0.275 18.713 19.000 -0.018 0.000 0.847 96 A HN 0.129 nan 8.150 nan 0.000 0.445 97 R N 0.472 120.944 120.500 -0.046 0.000 2.105 97 R HA -0.120 4.220 4.340 0.000 0.000 0.239 97 R C 2.263 178.540 176.300 -0.038 0.000 1.135 97 R CA 1.468 57.513 56.100 -0.093 0.000 0.967 97 R CB -1.591 28.609 30.300 -0.167 0.000 0.861 97 R HN 0.486 nan 8.270 nan 0.000 0.442 98 A N 2.456 125.279 122.820 0.004 0.000 1.884 98 A HA -0.255 4.065 4.320 0.000 0.000 0.219 98 A C 2.359 179.992 177.584 0.080 0.000 1.197 98 A CA 1.908 53.982 52.037 0.062 0.000 0.637 98 A CB -0.481 18.548 19.000 0.047 0.000 0.827 98 A HN 0.317 nan 8.150 nan 0.000 0.450 99 R N -0.295 120.235 120.500 0.049 0.000 2.113 99 R HA -0.091 4.249 4.340 0.000 0.000 0.231 99 R C 0.771 177.111 176.300 0.067 0.000 1.129 99 R CA 1.599 57.728 56.100 0.048 0.000 0.915 99 R CB -1.432 28.885 30.300 0.029 0.000 0.837 99 R HN 0.637 nan 8.270 nan 0.000 0.430 100 T N -1.403 113.189 114.554 0.063 0.000 2.762 100 T HA 0.446 4.797 4.350 0.000 0.000 0.303 100 T C -0.604 174.194 174.700 0.163 0.000 0.977 100 T CA -0.558 61.592 62.100 0.083 0.000 0.961 100 T CB 0.441 69.337 68.868 0.048 0.000 0.944 100 T HN 0.353 nan 8.240 nan 0.000 0.481 101 Y N 1.516 121.813 120.300 -0.005 0.000 2.424 101 Y HA 0.233 4.783 4.550 0.000 0.000 0.323 101 Y C -1.301 174.590 175.900 -0.015 0.000 1.174 101 Y CA -1.110 56.984 58.100 -0.009 0.000 1.060 101 Y CB 1.622 40.078 38.460 -0.007 0.000 1.314 101 Y HN 0.564 nan 8.280 nan 0.000 0.439 102 Q N 7.389 127.195 119.800 0.009 0.000 2.398 102 Q HA 0.313 4.653 4.340 0.000 0.000 0.251 102 Q C -2.545 173.148 176.000 -0.513 0.000 0.999 102 Q CA -1.993 53.691 55.803 -0.198 0.000 0.874 102 Q CB 1.428 30.131 28.738 -0.059 0.000 1.215 102 Q HN 0.336 nan 8.270 nan 0.000 0.470 103 P HA 0.035 nan 4.420 nan 0.000 0.271 103 P C -0.586 176.521 177.300 -0.322 0.000 1.220 103 P CA -0.190 62.598 63.100 -0.520 0.000 0.768 103 P CB 0.563 32.041 31.700 -0.370 0.000 0.848 104 R N 3.927 124.266 120.500 -0.268 0.000 2.488 104 R HA 0.171 4.511 4.340 0.000 0.000 0.306 104 R C 0.039 176.218 176.300 -0.203 0.000 1.271 104 R CA 0.140 56.127 56.100 -0.189 0.000 1.022 104 R CB -0.627 29.599 30.300 -0.123 0.000 1.054 104 R HN 0.544 nan 8.270 nan 0.000 0.500 105 I N 2.969 123.386 120.570 -0.254 0.000 2.331 105 I HA 0.177 4.347 4.170 0.000 0.000 0.292 105 I C 0.096 175.951 176.117 -0.436 0.000 0.998 105 I CA -0.760 60.350 61.300 -0.317 0.000 1.267 105 I CB 1.871 39.656 38.000 -0.359 0.000 1.386 105 I HN 0.041 nan 8.210 nan 0.000 0.476 106 V N 7.443 127.164 119.914 -0.321 0.000 2.326 106 V HA 0.348 4.468 4.120 0.000 0.000 0.281 106 V C -0.080 175.929 176.094 -0.142 0.000 1.015 106 V CA -0.521 61.615 62.300 -0.273 0.000 0.823 106 V CB 0.638 32.392 31.823 -0.115 0.000 1.009 106 V HN 0.421 nan 8.190 nan 0.000 0.436 107 F N 3.476 123.457 119.950 0.053 0.000 2.410 107 F HA 0.590 5.117 4.527 0.000 0.000 0.334 107 F C 0.457 176.280 175.800 0.038 0.000 1.134 107 F CA -0.397 57.658 58.000 0.091 0.000 1.227 107 F CB 1.282 40.332 39.000 0.082 0.000 1.194 107 F HN 0.277 nan 8.300 nan 0.000 0.571 108 V N 0.996 121.033 119.914 0.205 0.000 3.130 108 V HA 0.238 4.358 4.120 0.000 0.000 0.310 108 V C -0.894 175.229 176.094 0.048 0.000 1.158 108 V CA -0.729 61.628 62.300 0.095 0.000 1.029 108 V CB 2.209 34.066 31.823 0.057 0.000 1.057 108 V HN 0.786 nan 8.190 nan 0.000 0.436 109 D N 1.887 122.305 120.400 0.030 0.000 2.358 109 D HA 0.312 4.952 4.640 0.000 0.000 0.244 109 D C 0.866 177.145 176.300 -0.035 0.000 1.163 109 D CA 0.392 54.382 54.000 -0.018 0.000 0.945 109 D CB 2.220 43.019 40.800 -0.002 0.000 1.152 109 D HN 0.699 nan 8.370 nan 0.000 0.451 110 A N 2.609 125.344 122.820 -0.142 0.000 2.216 110 A HA -0.140 4.180 4.320 0.000 0.000 0.214 110 A C 1.169 178.814 177.584 0.102 0.000 1.160 110 A CA 0.901 52.871 52.037 -0.111 0.000 0.725 110 A CB -0.480 18.370 19.000 -0.250 0.000 0.784 110 A HN 0.679 nan 8.150 nan 0.000 0.472 111 Y N -0.883 119.417 120.300 0.000 0.000 2.557 111 Y HA 0.130 4.680 4.550 0.000 0.000 0.247 111 Y C -0.090 175.811 175.900 0.003 0.000 1.164 111 Y CA -0.789 57.312 58.100 0.001 0.000 1.218 111 Y CB 0.454 38.915 38.460 0.002 0.000 1.210 111 Y HN 0.274 nan 8.280 nan 0.000 0.529 112 N N 2.168 120.955 118.700 0.145 0.000 2.471 112 N HA -0.166 4.575 4.740 0.000 0.000 0.286 112 N C -0.238 175.319 175.510 0.078 0.000 1.327 112 N CA 0.849 53.949 53.050 0.083 0.000 0.657 112 N CB -0.628 37.898 38.487 0.065 0.000 0.901 112 N HN 0.571 nan 8.380 nan 0.000 0.531 113 K N -0.358 120.080 120.400 0.064 0.000 2.889 113 K HA 0.426 4.746 4.320 0.000 0.000 0.209 113 K C -2.057 174.568 176.600 0.041 0.000 1.651 113 K CA 0.966 57.285 56.287 0.054 0.000 1.170 113 K CB 0.957 33.495 32.500 0.064 0.000 1.981 113 K HN 0.491 nan 8.250 nan 0.000 0.522 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 nan 63.100 nan 0.000 0.800 114 P CB 0.000 nan 31.700 nan 0.000 0.726