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 2rhe_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESVLTQPPSA SGTPGQRVTI ScTGSATDIG SNSVIWYQQV PGKAPKLLIY DATA SEQUENCE YNDLLPSGVS DRFSASKSGT SASLAISGLE SEDEADYYcA AWNDSLDEPG DATA SEQUENCE FGGGTKLTVL GQPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.657 176.600 0.095 0.000 1.382 1 E CA 0.000 56.483 56.400 0.139 0.000 0.976 1 E CB 0.000 29.757 29.700 0.095 0.000 0.812 2 S N -1.094 114.642 115.700 0.061 0.000 2.675 2 S HA -0.257 4.166 4.470 -0.078 0.000 0.258 2 S C 1.239 175.851 174.600 0.019 0.000 1.282 2 S CA 2.096 60.315 58.200 0.033 0.000 1.471 2 S CB -1.959 61.255 63.200 0.023 0.000 1.848 2 S HN 0.405 nan 8.310 nan 0.000 0.655 3 V N 1.475 121.402 119.914 0.022 0.000 2.346 3 V HA 0.295 4.369 4.120 -0.078 0.000 0.244 3 V C 1.531 177.609 176.094 -0.025 0.000 1.037 3 V CA 1.787 64.077 62.300 -0.017 0.000 1.029 3 V CB -0.381 31.414 31.823 -0.047 0.000 0.663 3 V HN 0.603 nan 8.190 nan 0.000 0.454 4 L N -0.013 121.197 121.223 -0.021 0.000 2.334 4 L HA 0.445 4.739 4.340 -0.078 0.000 0.275 4 L C -0.214 176.649 176.870 -0.011 0.000 1.036 4 L CA -0.162 54.657 54.840 -0.035 0.000 0.807 4 L CB 1.637 43.650 42.059 -0.077 0.000 1.231 4 L HN 0.072 nan 8.230 nan 0.000 0.438 5 T N 2.024 116.573 114.554 -0.009 0.000 2.771 5 T HA 0.461 4.764 4.350 -0.078 0.000 0.281 5 T C -0.437 174.270 174.700 0.012 0.000 0.982 5 T CA -0.623 61.480 62.100 0.006 0.000 0.978 5 T CB 1.440 70.314 68.868 0.009 0.000 0.930 5 T HN 0.476 nan 8.240 nan 0.000 0.447 6 Q N 2.496 122.306 119.800 0.016 0.000 2.394 6 Q HA 0.451 4.744 4.340 -0.078 0.000 0.273 6 Q C -2.587 173.427 176.000 0.023 0.000 1.089 6 Q CA -2.383 53.439 55.803 0.031 0.000 0.812 6 Q CB 2.103 30.852 28.738 0.018 0.000 1.353 6 Q HN 0.371 nan 8.270 nan 0.000 0.438 7 P HA 0.108 nan 4.420 nan 0.000 0.271 7 P C -2.264 175.041 177.300 0.007 0.000 1.218 7 P CA -1.310 61.799 63.100 0.015 0.000 0.780 7 P CB 0.384 32.093 31.700 0.014 0.000 0.901 8 P HA -0.020 nan 4.420 nan 0.000 0.219 8 P C 0.177 177.476 177.300 -0.001 0.000 1.150 8 P CA 1.352 64.452 63.100 -0.001 0.000 0.814 8 P CB 0.370 32.073 31.700 0.004 0.000 0.787 9 S N -1.478 114.225 115.700 0.004 0.000 2.549 9 S HA 0.763 5.187 4.470 -0.078 0.000 0.280 9 S C -1.090 173.511 174.600 0.002 0.000 1.109 9 S CA -0.444 57.760 58.200 0.006 0.000 0.905 9 S CB 1.839 65.042 63.200 0.005 0.000 1.081 9 S HN 0.056 nan 8.310 nan 0.000 0.477 10 A N 1.800 124.621 122.820 0.002 0.000 2.574 10 A HA 0.884 5.158 4.320 -0.078 0.000 0.297 10 A C -0.799 176.780 177.584 -0.009 0.000 1.062 10 A CA -0.685 51.344 52.037 -0.013 0.000 0.686 10 A CB 1.528 20.506 19.000 -0.037 0.000 1.285 10 A HN 1.125 nan 8.150 nan 0.000 0.403 11 S N 0.138 115.827 115.700 -0.018 0.000 2.579 11 S HA 0.968 5.391 4.470 -0.078 0.000 0.272 11 S C -0.267 174.318 174.600 -0.024 0.000 1.141 11 S CA -0.149 58.043 58.200 -0.013 0.000 0.843 11 S CB 1.589 64.786 63.200 -0.005 0.000 1.122 11 S HN 2.446 nan 8.310 nan 0.000 0.468 12 G N 0.450 109.236 108.800 -0.022 0.000 2.559 12 G HA2 0.654 4.568 3.960 -0.078 0.000 0.291 12 G HA3 0.654 4.568 3.960 -0.078 0.000 0.291 12 G C -0.820 174.066 174.900 -0.022 0.000 1.424 12 G CA -0.105 44.977 45.100 -0.029 0.000 0.786 12 G HN 1.288 nan 8.290 nan 0.000 0.485 13 T N -0.882 113.657 114.554 -0.025 0.000 2.943 13 T HA 0.724 5.028 4.350 -0.078 0.000 0.284 13 T C -2.839 171.845 174.700 -0.027 0.000 1.015 13 T CA -1.859 60.229 62.100 -0.021 0.000 1.042 13 T CB 1.860 70.716 68.868 -0.019 0.000 1.055 13 T HN 0.275 nan 8.240 nan 0.000 0.500 14 P HA 0.246 nan 4.420 nan 0.000 0.262 14 P C 1.148 178.428 177.300 -0.033 0.000 1.182 14 P CA 1.298 64.382 63.100 -0.026 0.000 0.761 14 P CB 0.042 31.732 31.700 -0.018 0.000 0.795 15 G N 1.575 110.349 108.800 -0.043 0.000 2.217 15 G HA2 -0.231 3.683 3.960 -0.078 0.000 0.246 15 G HA3 -0.231 3.683 3.960 -0.078 0.000 0.246 15 G C 0.209 175.075 174.900 -0.056 0.000 0.990 15 G CA -0.375 44.697 45.100 -0.048 0.000 0.627 15 G HN 0.560 nan 8.290 nan 0.000 0.522 16 Q N -0.007 119.758 119.800 -0.058 0.000 2.417 16 Q HA 0.418 4.711 4.340 -0.078 0.000 0.241 16 Q C 0.531 176.479 176.000 -0.086 0.000 1.008 16 Q CA -0.273 55.492 55.803 -0.063 0.000 0.901 16 Q CB 0.825 29.529 28.738 -0.057 0.000 1.259 16 Q HN 0.403 nan 8.270 nan 0.000 0.489 17 R N 1.301 121.751 120.500 -0.085 0.000 2.229 17 R HA 0.392 4.685 4.340 -0.078 0.000 0.332 17 R C -1.425 174.811 176.300 -0.106 0.000 0.989 17 R CA -0.256 55.780 56.100 -0.106 0.000 0.842 17 R CB 0.623 30.867 30.300 -0.092 0.000 1.119 17 R HN 0.345 nan 8.270 nan 0.000 0.456 18 V N 3.557 123.392 119.914 -0.133 0.000 2.581 18 V HA 0.434 4.507 4.120 -0.078 0.000 0.303 18 V C -0.080 175.921 176.094 -0.156 0.000 1.041 18 V CA -0.605 61.618 62.300 -0.128 0.000 0.907 18 V CB 2.214 33.958 31.823 -0.132 0.000 0.994 18 V HN 0.822 nan 8.190 nan 0.000 0.442 19 T N 4.950 119.425 114.554 -0.131 0.000 2.885 19 T HA 0.700 5.003 4.350 -0.078 0.000 0.285 19 T C -0.547 174.073 174.700 -0.133 0.000 1.019 19 T CA -0.258 61.756 62.100 -0.144 0.000 1.010 19 T CB 1.395 70.204 68.868 -0.099 0.000 1.022 19 T HN 0.396 nan 8.240 nan 0.000 0.466 20 I N 2.774 123.242 120.570 -0.170 0.000 2.418 20 I HA 0.343 4.467 4.170 -0.078 0.000 0.287 20 I C 0.423 176.572 176.117 0.053 0.000 1.008 20 I CA -0.695 60.558 61.300 -0.079 0.000 1.104 20 I CB 1.794 39.717 38.000 -0.127 0.000 1.264 20 I HN 0.661 nan 8.210 nan 0.000 0.438 21 S N 4.551 120.324 115.700 0.121 0.000 2.646 21 S HA 0.616 5.039 4.470 -0.078 0.000 0.276 21 S C -0.553 174.193 174.600 0.244 0.000 1.222 21 S CA -0.699 57.609 58.200 0.180 0.000 1.014 21 S CB 2.011 65.266 63.200 0.092 0.000 0.991 21 S HN 0.741 nan 8.310 nan 0.000 0.533 22 c N 2.627 121.361 118.600 0.224 0.000 2.505 22 c HA 0.718 5.241 4.570 -0.078 0.000 0.342 22 c C -0.522 173.597 174.090 0.047 0.000 1.121 22 c CA -0.101 56.280 56.329 0.087 0.000 1.306 22 c CB 0.132 42.616 42.510 -0.045 0.000 1.897 22 c HN 0.997 nan 8.230 nan 0.000 0.446 23 T N 4.655 119.221 114.554 0.019 0.000 2.856 23 T HA 0.831 5.135 4.350 -0.078 0.000 0.283 23 T C 0.488 175.183 174.700 -0.008 0.000 1.008 23 T CA 0.014 62.122 62.100 0.014 0.000 0.997 23 T CB 1.792 70.671 68.868 0.018 0.000 0.992 23 T HN 1.102 nan 8.240 nan 0.000 0.454 24 G N 1.225 110.020 108.800 -0.009 0.000 3.214 24 G HA2 0.781 4.694 3.960 -0.078 0.000 0.188 24 G HA3 0.781 4.694 3.960 -0.078 0.000 0.188 24 G C -0.710 174.184 174.900 -0.010 0.000 1.126 24 G CA -0.285 44.803 45.100 -0.020 0.000 0.796 24 G HN 0.971 nan 8.290 nan 0.000 0.631 25 S N -2.239 113.453 115.700 -0.013 0.000 2.720 25 S HA 0.650 5.073 4.470 -0.078 0.000 0.287 25 S C 1.307 175.907 174.600 0.000 0.000 1.168 25 S CA 0.643 58.840 58.200 -0.005 0.000 0.832 25 S CB 1.193 64.388 63.200 -0.010 0.000 1.166 25 S HN 1.672 nan 8.310 nan 0.000 0.493 26 A N 0.955 123.778 122.820 0.005 0.000 1.978 26 A HA -0.030 4.244 4.320 -0.078 0.000 0.220 26 A C 2.181 179.775 177.584 0.016 0.000 1.170 26 A CA 2.491 54.535 52.037 0.012 0.000 0.636 26 A CB -1.813 17.194 19.000 0.012 0.000 0.810 26 A HN 1.390 nan 8.150 nan 0.000 0.448 27 T N -2.307 112.253 114.554 0.010 0.000 3.067 27 T HA 0.057 4.361 4.350 -0.078 0.000 0.261 27 T C 0.934 175.645 174.700 0.018 0.000 1.110 27 T CA 1.183 63.293 62.100 0.017 0.000 1.113 27 T CB -0.293 68.575 68.868 0.000 0.000 0.917 27 T HN 0.672 nan 8.240 nan 0.000 0.499 28 D N 1.128 121.528 120.400 -0.001 0.000 2.931 28 D HA 0.249 4.843 4.640 -0.078 0.000 0.241 28 D C 1.920 178.225 176.300 0.008 0.000 1.494 28 D CA -0.512 53.482 54.000 -0.010 0.000 1.260 28 D CB -0.531 40.228 40.800 -0.068 0.000 0.953 28 D HN 0.229 nan 8.370 nan 0.000 0.240 29 I N 1.244 121.807 120.570 -0.011 0.000 2.194 29 I HA -0.155 3.968 4.170 -0.078 0.000 0.246 29 I C 2.528 178.659 176.117 0.024 0.000 1.093 29 I CA 1.748 63.049 61.300 0.002 0.000 1.355 29 I CB -0.785 37.211 38.000 -0.007 0.000 1.046 29 I HN 0.353 nan 8.210 nan 0.000 0.413 30 G N -0.321 108.492 108.800 0.021 0.000 2.475 30 G HA2 -0.213 3.700 3.960 -0.078 0.000 0.220 30 G HA3 -0.213 3.700 3.960 -0.078 0.000 0.220 30 G C 1.652 176.571 174.900 0.032 0.000 1.125 30 G CA 1.270 46.386 45.100 0.026 0.000 0.755 30 G HN 0.430 nan 8.290 nan 0.000 0.565 31 S N -0.571 115.152 115.700 0.039 0.000 2.549 31 S HA 0.221 4.644 4.470 -0.078 0.000 0.225 31 S C 0.321 174.952 174.600 0.052 0.000 1.039 31 S CA -0.492 57.735 58.200 0.045 0.000 0.942 31 S CB 0.504 63.737 63.200 0.054 0.000 0.881 31 S HN 0.303 nan 8.310 nan 0.000 0.503 32 N N 0.777 119.514 118.700 0.062 0.000 2.321 32 N HA 0.345 5.038 4.740 -0.078 0.000 0.290 32 N C -1.174 174.372 175.510 0.061 0.000 1.212 32 N CA -0.316 52.777 53.050 0.071 0.000 0.767 32 N CB 1.772 40.341 38.487 0.137 0.000 1.494 32 N HN -0.101 nan 8.380 nan 0.000 0.479 33 S N 0.364 116.101 115.700 0.062 0.000 2.549 33 S HA 0.202 4.626 4.470 -0.078 0.000 0.283 33 S C 0.227 174.844 174.600 0.028 0.000 1.320 33 S CA -0.478 57.760 58.200 0.063 0.000 1.058 33 S CB 0.348 63.593 63.200 0.075 0.000 0.882 33 S HN 0.201 nan 8.310 nan 0.000 0.498 34 V N 5.629 125.566 119.914 0.037 0.000 2.567 34 V HA 0.474 4.547 4.120 -0.078 0.000 0.289 34 V C 0.156 176.261 176.094 0.017 0.000 1.049 34 V CA -0.457 61.830 62.300 -0.023 0.000 0.969 34 V CB 1.186 32.991 31.823 -0.030 0.000 0.995 34 V HN 0.709 nan 8.190 nan 0.000 0.471 35 I N 2.516 123.055 120.570 -0.050 0.000 2.693 35 I HA 0.519 4.642 4.170 -0.078 0.000 0.303 35 I C -1.183 174.919 176.117 -0.026 0.000 1.025 35 I CA -0.374 60.971 61.300 0.075 0.000 1.086 35 I CB 2.262 40.333 38.000 0.118 0.000 1.268 35 I HN 0.576 nan 8.210 nan 0.000 0.440 36 W N 5.282 126.657 121.300 0.125 0.000 2.785 36 W HA 0.580 5.194 4.660 -0.076 0.000 0.333 36 W C -1.100 175.510 176.519 0.151 0.000 1.062 36 W CA -0.531 56.863 57.345 0.082 0.000 1.233 36 W CB 1.317 30.820 29.460 0.072 0.000 1.413 36 W HN 0.299 nan 8.180 nan 0.000 0.489 37 Y N -0.725 119.788 120.300 0.355 0.000 2.571 37 Y HA 0.647 5.146 4.550 -0.084 0.000 0.341 37 Y C -0.712 175.300 175.900 0.185 0.000 1.076 37 Y CA -1.817 56.400 58.100 0.194 0.000 1.029 37 Y CB 1.168 39.694 38.460 0.109 0.000 1.308 37 Y HN 0.406 nan 8.280 nan 0.000 0.461 38 Q N 2.151 122.067 119.800 0.194 0.000 2.222 38 Q HA 0.454 4.748 4.340 -0.078 0.000 0.252 38 Q C -1.285 174.829 176.000 0.189 0.000 0.926 38 Q CA -0.976 54.813 55.803 -0.024 0.000 0.899 38 Q CB 2.323 30.915 28.738 -0.243 0.000 1.250 38 Q HN 0.735 nan 8.270 nan 0.000 0.441 39 Q N 1.302 121.224 119.800 0.204 0.000 2.320 39 Q HA 0.353 4.646 4.340 -0.078 0.000 0.272 39 Q C -1.809 174.258 176.000 0.111 0.000 1.023 39 Q CA -0.454 55.438 55.803 0.149 0.000 0.855 39 Q CB 2.231 31.046 28.738 0.129 0.000 1.367 39 Q HN 0.471 nan 8.270 nan 0.000 0.406 40 V N 4.810 124.747 119.914 0.039 0.000 2.432 40 V HA 0.346 4.419 4.120 -0.078 0.000 0.275 40 V C -2.159 173.939 176.094 0.007 0.000 1.043 40 V CA -1.559 60.758 62.300 0.028 0.000 0.925 40 V CB 1.040 32.867 31.823 0.006 0.000 0.985 40 V HN 0.720 nan 8.190 nan 0.000 0.466 41 P HA 0.183 nan 4.420 nan 0.000 0.265 41 P C 0.912 178.191 177.300 -0.036 0.000 1.193 41 P CA 1.141 64.227 63.100 -0.024 0.000 0.765 41 P CB 0.476 32.175 31.700 -0.002 0.000 0.823 42 G N 1.239 110.002 108.800 -0.061 0.000 2.148 42 G HA2 -0.243 3.671 3.960 -0.078 0.000 0.254 42 G HA3 -0.243 3.671 3.960 -0.078 0.000 0.254 42 G C -0.051 174.816 174.900 -0.056 0.000 0.981 42 G CA -0.007 45.059 45.100 -0.057 0.000 0.670 42 G HN 0.573 nan 8.290 nan 0.000 0.528 43 K N -0.227 120.136 120.400 -0.062 0.000 2.395 43 K HA 0.758 5.032 4.320 -0.078 0.000 0.247 43 K C 0.339 176.889 176.600 -0.084 0.000 0.973 43 K CA -0.390 55.863 56.287 -0.058 0.000 0.828 43 K CB 2.115 34.592 32.500 -0.039 0.000 1.272 43 K HN 0.555 nan 8.250 nan 0.000 0.439 44 A N 2.415 125.185 122.820 -0.083 0.000 2.483 44 A HA 0.287 4.560 4.320 -0.078 0.000 0.238 44 A C -2.188 175.324 177.584 -0.120 0.000 1.070 44 A CA -0.777 51.193 52.037 -0.112 0.000 0.770 44 A CB -0.692 18.256 19.000 -0.087 0.000 1.008 44 A HN 0.349 nan 8.150 nan 0.000 0.497 45 P HA 0.214 nan 4.420 nan 0.000 0.271 45 P C -0.700 176.545 177.300 -0.092 0.000 1.218 45 P CA -0.141 62.847 63.100 -0.185 0.000 0.780 45 P CB 0.495 31.858 31.700 -0.561 0.000 0.901 46 K N 2.150 122.546 120.400 -0.007 0.000 2.263 46 K HA 0.298 4.571 4.320 -0.078 0.000 0.272 46 K C -0.451 176.162 176.600 0.021 0.000 1.033 46 K CA -0.960 55.316 56.287 -0.017 0.000 0.884 46 K CB 0.962 33.443 32.500 -0.030 0.000 1.107 46 K HN 0.351 nan 8.250 nan 0.000 0.460 47 L N 4.931 126.145 121.223 -0.015 0.000 2.360 47 L HA 0.112 4.405 4.340 -0.078 0.000 0.276 47 L C 0.582 177.409 176.870 -0.071 0.000 1.121 47 L CA 0.502 55.342 54.840 0.000 0.000 0.845 47 L CB 0.399 42.418 42.059 -0.067 0.000 1.143 47 L HN 0.693 nan 8.230 nan 0.000 0.452 48 L N 5.160 126.368 121.223 -0.026 0.000 2.467 48 L HA 0.320 4.613 4.340 -0.078 0.000 0.213 48 L C -0.120 176.706 176.870 -0.072 0.000 1.053 48 L CA 0.086 54.846 54.840 -0.133 0.000 0.847 48 L CB 0.259 42.201 42.059 -0.194 0.000 1.075 48 L HN 0.426 nan 8.230 nan 0.000 0.479 49 I N -0.059 120.554 120.570 0.071 0.000 2.619 49 I HA 0.321 4.444 4.170 -0.078 0.000 0.292 49 I C -1.244 175.017 176.117 0.241 0.000 1.100 49 I CA -0.613 60.788 61.300 0.167 0.000 1.043 49 I CB 2.093 40.291 38.000 0.330 0.000 1.239 49 I HN -0.065 nan 8.210 nan 0.000 0.420 50 Y N 3.447 123.830 120.300 0.137 0.000 2.605 50 Y HA 0.573 5.087 4.550 -0.061 0.000 0.343 50 Y C -0.623 175.315 175.900 0.063 0.000 1.036 50 Y CA -3.030 55.067 58.100 -0.005 0.000 1.065 50 Y CB 0.006 38.362 38.460 -0.173 0.000 1.288 50 Y HN 0.581 nan 8.280 nan 0.000 0.481 51 Y N 1.977 122.403 120.300 0.210 0.000 3.168 51 Y HA -0.344 4.114 4.550 -0.153 0.000 0.207 51 Y C 0.905 176.881 175.900 0.127 0.000 1.280 51 Y CA 0.945 59.091 58.100 0.076 0.000 1.235 51 Y CB -2.327 36.093 38.460 -0.066 0.000 1.370 51 Y HN 0.839 nan 8.280 nan 0.000 0.537 52 N N -1.549 117.294 118.700 0.238 0.000 1.904 52 N HA -0.266 4.427 4.740 -0.078 0.000 0.217 52 N C 0.563 176.230 175.510 0.261 0.000 1.020 52 N CA 2.184 55.373 53.050 0.232 0.000 3.606 52 N CB -1.165 37.428 38.487 0.177 0.000 0.733 52 N HN 0.735 nan 8.380 nan 0.000 0.351 53 D N -0.296 120.251 120.400 0.245 0.000 2.563 53 D HA 0.251 4.845 4.640 -0.078 0.000 0.256 53 D C -0.045 176.384 176.300 0.214 0.000 1.400 53 D CA -0.119 54.002 54.000 0.201 0.000 0.800 53 D CB -0.420 40.467 40.800 0.144 0.000 1.145 53 D HN 0.332 nan 8.370 nan 0.000 0.501 54 L N 0.578 121.984 121.223 0.305 0.000 2.322 54 L HA 0.465 4.758 4.340 -0.078 0.000 0.279 54 L C -0.475 176.605 176.870 0.349 0.000 1.036 54 L CA -1.274 53.771 54.840 0.343 0.000 0.807 54 L CB 1.523 43.826 42.059 0.406 0.000 1.226 54 L HN -0.134 nan 8.230 nan 0.000 0.433 55 L N 4.387 125.747 121.223 0.227 0.000 2.290 55 L HA 0.421 4.714 4.340 -0.078 0.000 0.284 55 L C -1.921 174.978 176.870 0.049 0.000 1.078 55 L CA -1.230 53.668 54.840 0.098 0.000 0.815 55 L CB 0.274 42.388 42.059 0.091 0.000 1.162 55 L HN 0.325 nan 8.230 nan 0.000 0.435 56 P HA 0.218 nan 4.420 nan 0.000 0.274 56 P C -0.708 176.558 177.300 -0.056 0.000 1.260 56 P CA -0.612 62.314 63.100 -0.291 0.000 0.793 56 P CB 0.376 31.776 31.700 -0.501 0.000 1.048 57 S N -0.400 115.302 115.700 0.002 0.000 2.558 57 S HA 0.317 4.741 4.470 -0.078 0.000 0.288 57 S C 1.394 175.994 174.600 -0.000 0.000 1.318 57 S CA 0.236 58.449 58.200 0.022 0.000 1.056 57 S CB -0.603 62.618 63.200 0.035 0.000 0.853 57 S HN 1.012 nan 8.310 nan 0.000 0.505 58 G N 0.719 109.527 108.800 0.014 0.000 2.212 58 G HA2 -0.257 3.656 3.960 -0.078 0.000 0.266 58 G HA3 -0.257 3.656 3.960 -0.078 0.000 0.266 58 G C 0.066 174.975 174.900 0.016 0.000 0.978 58 G CA 0.083 45.191 45.100 0.013 0.000 0.632 58 G HN 1.011 nan 8.290 nan 0.000 0.537 59 V N 1.371 121.291 119.914 0.009 0.000 2.509 59 V HA 0.617 4.690 4.120 -0.078 0.000 0.284 59 V C 1.247 177.403 176.094 0.103 0.000 1.047 59 V CA 0.233 62.547 62.300 0.023 0.000 0.952 59 V CB 1.605 33.400 31.823 -0.046 0.000 0.988 59 V HN 0.576 nan 8.190 nan 0.000 0.469 60 S N 2.568 118.381 115.700 0.188 0.000 2.552 60 S HA -0.035 4.389 4.470 -0.078 0.000 0.289 60 S C 1.166 175.889 174.600 0.205 0.000 1.304 60 S CA -0.117 58.205 58.200 0.203 0.000 1.063 60 S CB 0.296 63.653 63.200 0.263 0.000 0.848 60 S HN 0.963 nan 8.310 nan 0.000 0.499 61 D N 4.148 124.612 120.400 0.107 0.000 2.378 61 D HA -0.078 4.516 4.640 -0.078 0.000 0.227 61 D C 1.367 177.680 176.300 0.021 0.000 1.012 61 D CA 0.557 54.601 54.000 0.074 0.000 0.905 61 D CB -0.180 40.648 40.800 0.047 0.000 0.895 61 D HN 0.588 nan 8.370 nan 0.000 0.532 62 R N -0.841 119.638 120.500 -0.034 0.000 2.235 62 R HA 0.080 4.373 4.340 -0.078 0.000 0.213 62 R C 0.074 176.183 176.300 -0.317 0.000 1.059 62 R CA 0.317 56.290 56.100 -0.212 0.000 0.997 62 R CB -0.100 29.999 30.300 -0.336 0.000 0.884 62 R HN 0.180 nan 8.270 nan 0.000 0.462 63 F N 0.411 120.339 119.950 -0.037 0.000 2.385 63 F HA 0.219 4.700 4.527 -0.076 0.000 0.336 63 F C 0.671 176.432 175.800 -0.064 0.000 1.100 63 F CA -0.441 57.521 58.000 -0.064 0.000 1.116 63 F CB 1.524 40.497 39.000 -0.046 0.000 1.166 63 F HN -0.129 nan 8.300 nan 0.000 0.511 64 S N 1.165 116.904 115.700 0.065 0.000 2.596 64 S HA 0.971 5.395 4.470 -0.078 0.000 0.270 64 S C -1.157 173.412 174.600 -0.050 0.000 1.155 64 S CA -0.846 57.365 58.200 0.019 0.000 0.827 64 S CB 1.867 65.065 63.200 -0.003 0.000 1.130 64 S HN 1.040 nan 8.310 nan 0.000 0.467 65 A N 0.639 123.448 122.820 -0.018 0.000 2.609 65 A HA 0.972 5.245 4.320 -0.078 0.000 0.291 65 A C -0.560 177.054 177.584 0.050 0.000 1.096 65 A CA -0.330 51.685 52.037 -0.036 0.000 0.684 65 A CB 1.317 20.294 19.000 -0.040 0.000 1.282 65 A HN 2.164 nan 8.150 nan 0.000 0.412 66 S N 0.457 116.205 115.700 0.079 0.000 2.607 66 S HA 0.848 5.271 4.470 -0.078 0.000 0.273 66 S C -1.290 173.396 174.600 0.143 0.000 1.148 66 S CA -0.779 57.480 58.200 0.099 0.000 0.833 66 S CB 2.090 65.325 63.200 0.058 0.000 1.130 66 S HN 0.921 nan 8.310 nan 0.000 0.470 67 K N 0.652 121.124 120.400 0.120 0.000 2.513 67 K HA 0.587 4.860 4.320 -0.078 0.000 0.251 67 K C -1.795 174.852 176.600 0.080 0.000 0.939 67 K CA -0.265 56.092 56.287 0.116 0.000 0.793 67 K CB 2.085 34.659 32.500 0.123 0.000 1.241 67 K HN 0.841 nan 8.250 nan 0.000 0.431 68 S N 2.743 118.485 115.700 0.070 0.000 2.736 68 S HA 0.569 4.992 4.470 -0.078 0.000 0.285 68 S C 0.360 174.986 174.600 0.044 0.000 1.163 68 S CA 0.632 58.862 58.200 0.051 0.000 1.025 68 S CB 0.677 63.903 63.200 0.043 0.000 1.030 68 S HN 1.055 nan 8.310 nan 0.000 0.486 69 G N 4.157 112.980 108.800 0.038 0.000 2.634 69 G HA2 -0.374 3.539 3.960 -0.078 0.000 0.318 69 G HA3 -0.374 3.539 3.960 -0.078 0.000 0.318 69 G C 0.883 175.803 174.900 0.032 0.000 1.207 69 G CA 1.408 46.527 45.100 0.031 0.000 0.987 69 G HN 1.922 nan 8.290 nan 0.000 0.547 70 T N -2.227 112.343 114.554 0.028 0.000 3.186 70 T HA 0.641 4.944 4.350 -0.078 0.000 0.257 70 T C 0.516 175.232 174.700 0.028 0.000 1.029 70 T CA 1.028 63.142 62.100 0.023 0.000 0.916 70 T CB 0.324 69.201 68.868 0.015 0.000 1.041 70 T HN 0.768 nan 8.240 nan 0.000 0.562 71 S N 0.769 116.495 115.700 0.042 0.000 2.536 71 S HA 0.853 5.276 4.470 -0.078 0.000 0.298 71 S C -0.638 174.018 174.600 0.093 0.000 1.083 71 S CA -0.740 57.496 58.200 0.059 0.000 0.995 71 S CB 1.750 64.985 63.200 0.057 0.000 1.058 71 S HN 0.730 nan 8.310 nan 0.000 0.488 72 A N 1.445 124.350 122.820 0.143 0.000 2.454 72 A HA 0.899 5.172 4.320 -0.078 0.000 0.302 72 A C -0.706 177.092 177.584 0.357 0.000 1.079 72 A CA -0.713 51.474 52.037 0.250 0.000 0.731 72 A CB 1.905 21.067 19.000 0.270 0.000 1.299 72 A HN 0.630 nan 8.150 nan 0.000 0.413 73 S N 0.167 116.059 115.700 0.320 0.000 2.548 73 S HA 0.621 5.044 4.470 -0.078 0.000 0.276 73 S C -1.764 172.722 174.600 -0.190 0.000 1.129 73 S CA -0.424 57.853 58.200 0.128 0.000 0.931 73 S CB 1.141 64.371 63.200 0.050 0.000 1.068 73 S HN 1.333 nan 8.310 nan 0.000 0.480 74 L N 4.630 125.482 121.223 -0.618 0.000 2.296 74 L HA 0.902 5.195 4.340 -0.078 0.000 0.286 74 L C -0.282 176.322 176.870 -0.445 0.000 1.023 74 L CA -0.072 54.249 54.840 -0.866 0.000 0.812 74 L CB 1.082 42.201 42.059 -1.567 0.000 1.223 74 L HN 0.775 nan 8.230 nan 0.000 0.421 75 A N 6.283 128.927 122.820 -0.293 0.000 2.330 75 A HA 0.800 5.073 4.320 -0.078 0.000 0.327 75 A C -0.818 176.628 177.584 -0.230 0.000 1.155 75 A CA -0.504 51.402 52.037 -0.219 0.000 0.803 75 A CB 0.664 19.575 19.000 -0.150 0.000 1.208 75 A HN 0.681 nan 8.150 nan 0.000 0.477 76 I N 2.187 122.589 120.570 -0.279 0.000 2.382 76 I HA 0.264 4.387 4.170 -0.078 0.000 0.285 76 I C 0.192 176.126 176.117 -0.305 0.000 1.007 76 I CA -0.120 60.934 61.300 -0.411 0.000 1.142 76 I CB 1.750 39.492 38.000 -0.429 0.000 1.289 76 I HN 0.503 nan 8.210 nan 0.000 0.453 77 S N 3.521 119.044 115.700 -0.295 0.000 2.646 77 S HA 0.519 4.942 4.470 -0.078 0.000 0.276 77 S C 0.883 175.362 174.600 -0.203 0.000 1.222 77 S CA 0.030 58.112 58.200 -0.196 0.000 1.014 77 S CB 1.499 64.608 63.200 -0.153 0.000 0.991 77 S HN 1.051 nan 8.310 nan 0.000 0.533 78 G N 1.183 109.898 108.800 -0.141 0.000 2.366 78 G HA2 -0.234 3.679 3.960 -0.078 0.000 0.299 78 G HA3 -0.234 3.679 3.960 -0.078 0.000 0.299 78 G C -0.088 174.742 174.900 -0.118 0.000 1.020 78 G CA -0.143 44.890 45.100 -0.112 0.000 1.026 78 G HN 0.626 nan 8.290 nan 0.000 0.512 79 L N -0.025 121.126 121.223 -0.120 0.000 2.678 79 L HA 0.241 4.535 4.340 -0.078 0.000 0.285 79 L C 0.679 177.512 176.870 -0.062 0.000 1.233 79 L CA 0.974 55.752 54.840 -0.102 0.000 0.920 79 L CB 0.223 42.232 42.059 -0.083 0.000 1.176 79 L HN 0.527 nan 8.230 nan 0.000 0.495 80 E N 1.883 122.058 120.200 -0.043 0.000 2.336 80 E HA 0.257 4.560 4.350 -0.078 0.000 0.267 80 E C 0.613 177.223 176.600 0.015 0.000 0.906 80 E CA 0.116 56.508 56.400 -0.012 0.000 0.781 80 E CB 1.554 31.250 29.700 -0.006 0.000 1.261 80 E HN 0.655 nan 8.360 nan 0.000 0.436 81 S N 1.352 117.063 115.700 0.019 0.000 2.387 81 S HA -0.279 4.145 4.470 -0.078 0.000 0.230 81 S C 1.640 176.269 174.600 0.049 0.000 1.035 81 S CA 2.034 60.252 58.200 0.029 0.000 1.014 81 S CB -0.434 62.778 63.200 0.021 0.000 0.836 81 S HN 0.683 nan 8.310 nan 0.000 0.466 82 E N 1.082 121.314 120.200 0.054 0.000 2.333 82 E HA -0.156 4.147 4.350 -0.078 0.000 0.198 82 E C 0.810 177.480 176.600 0.116 0.000 1.007 82 E CA 1.255 57.699 56.400 0.073 0.000 0.845 82 E CB -0.417 29.326 29.700 0.071 0.000 0.766 82 E HN 0.531 nan 8.360 nan 0.000 0.507 83 D N 1.186 121.668 120.400 0.137 0.000 2.363 83 D HA -0.062 4.532 4.640 -0.078 0.000 0.220 83 D C 0.002 176.457 176.300 0.258 0.000 0.994 83 D CA 0.426 54.568 54.000 0.236 0.000 0.890 83 D CB -0.091 40.826 40.800 0.194 0.000 0.906 83 D HN 0.383 nan 8.370 nan 0.000 0.530 84 E N 0.570 120.864 120.200 0.157 0.000 2.328 84 E HA 0.330 4.633 4.350 -0.078 0.000 0.265 84 E C -0.528 176.139 176.600 0.110 0.000 1.057 84 E CA -0.273 56.210 56.400 0.137 0.000 0.916 84 E CB 0.343 30.091 29.700 0.080 0.000 0.993 84 E HN 0.139 nan 8.360 nan 0.000 0.446 85 A N 4.503 127.401 122.820 0.130 0.000 2.456 85 A HA 0.255 4.528 4.320 -0.078 0.000 0.294 85 A C -1.684 175.877 177.584 -0.038 0.000 1.057 85 A CA -0.926 51.096 52.037 -0.025 0.000 0.623 85 A CB 1.042 19.911 19.000 -0.218 0.000 1.338 85 A HN 0.601 nan 8.150 nan 0.000 0.464 86 D N 0.765 121.086 120.400 -0.130 0.000 2.233 86 D HA 0.531 5.125 4.640 -0.078 0.000 0.240 86 D C -1.484 174.641 176.300 -0.291 0.000 1.074 86 D CA 0.567 54.501 54.000 -0.110 0.000 0.838 86 D CB 0.970 41.779 40.800 0.015 0.000 1.124 86 D HN 0.358 nan 8.370 nan 0.000 0.475 87 Y N 1.495 121.681 120.300 -0.191 0.000 2.341 87 Y HA 0.348 4.850 4.550 -0.080 0.000 0.337 87 Y C -0.327 175.343 175.900 -0.383 0.000 1.014 87 Y CA -0.741 57.294 58.100 -0.109 0.000 1.111 87 Y CB 0.972 39.469 38.460 0.062 0.000 1.194 87 Y HN 0.260 nan 8.280 nan 0.000 0.462 88 Y N 1.322 121.598 120.300 -0.040 0.000 2.499 88 Y HA 0.586 5.089 4.550 -0.080 0.000 0.347 88 Y C -0.093 175.542 175.900 -0.441 0.000 0.987 88 Y CA -1.424 56.499 58.100 -0.296 0.000 1.044 88 Y CB 1.587 39.598 38.460 -0.749 0.000 1.245 88 Y HN 0.736 nan 8.280 nan 0.000 0.461 89 c N 0.726 119.060 118.600 -0.443 0.000 2.391 89 c HA 1.024 5.547 4.570 -0.078 0.000 0.339 89 c C -0.051 173.825 174.090 -0.356 0.000 1.205 89 c CA -0.720 55.109 56.329 -0.833 0.000 1.937 89 c CB 0.204 41.898 42.510 -1.360 0.000 2.341 89 c HN 1.005 nan 8.230 nan 0.000 0.516 90 A N 1.652 124.281 122.820 -0.319 0.000 2.539 90 A HA 1.052 5.326 4.320 -0.078 0.000 0.296 90 A C -0.610 176.831 177.584 -0.238 0.000 1.073 90 A CA 0.059 51.958 52.037 -0.230 0.000 0.700 90 A CB 1.458 20.449 19.000 -0.015 0.000 1.296 90 A HN 2.631 nan 8.150 nan 0.000 0.405 91 A N 0.520 123.181 122.820 -0.265 0.000 2.605 91 A HA 0.601 4.874 4.320 -0.078 0.000 0.294 91 A C -1.157 176.363 177.584 -0.105 0.000 1.062 91 A CA -0.385 51.577 52.037 -0.125 0.000 0.682 91 A CB 0.581 19.526 19.000 -0.091 0.000 1.278 91 A HN 1.590 nan 8.150 nan 0.000 0.410 92 W N 3.064 124.269 121.300 -0.157 0.000 2.223 92 W HA 0.236 4.929 4.660 0.054 0.000 0.334 92 W C -0.769 175.682 176.519 -0.112 0.000 1.334 92 W CA 0.596 57.864 57.345 -0.128 0.000 1.246 92 W CB 0.696 30.110 29.460 -0.077 0.000 1.184 92 W HN 0.732 nan 8.180 nan 0.000 0.563 93 N N 4.179 122.585 118.700 -0.489 0.000 2.407 93 N HA 0.043 4.736 4.740 -0.078 0.000 0.277 93 N C 0.317 175.658 175.510 -0.282 0.000 0.995 93 N CA -0.226 52.656 53.050 -0.280 0.000 0.903 93 N CB 1.055 39.376 38.487 -0.276 0.000 1.218 93 N HN 0.339 nan 8.380 nan 0.000 0.487 94 D N 0.979 121.387 120.400 0.015 0.000 2.263 94 D HA -0.136 4.457 4.640 -0.078 0.000 0.208 94 D C 1.644 177.952 176.300 0.014 0.000 0.971 94 D CA 1.157 55.226 54.000 0.115 0.000 0.867 94 D CB 0.221 41.103 40.800 0.137 0.000 0.929 94 D HN 0.669 nan 8.370 nan 0.000 0.492 95 S N -0.258 115.416 115.700 -0.043 0.000 2.406 95 S HA 0.011 4.434 4.470 -0.078 0.000 0.224 95 S C 2.016 176.568 174.600 -0.081 0.000 1.030 95 S CA 0.219 58.392 58.200 -0.045 0.000 0.958 95 S CB -0.329 62.848 63.200 -0.037 0.000 0.811 95 S HN 0.202 nan 8.310 nan 0.000 0.489 96 L N 0.969 122.100 121.223 -0.154 0.000 2.375 96 L HA 0.149 4.442 4.340 -0.078 0.000 0.215 96 L C 0.660 177.398 176.870 -0.221 0.000 1.108 96 L CA 0.618 55.345 54.840 -0.189 0.000 0.830 96 L CB -0.601 41.298 42.059 -0.266 0.000 0.959 96 L HN 0.303 nan 8.230 nan 0.000 0.457 97 D N 1.480 121.732 120.400 -0.248 0.000 2.800 97 D HA -0.162 4.431 4.640 -0.078 0.000 0.232 97 D C -0.114 175.864 176.300 -0.537 0.000 1.137 97 D CA 1.113 55.015 54.000 -0.163 0.000 0.718 97 D CB -0.303 40.506 40.800 0.015 0.000 1.084 97 D HN 0.703 nan 8.370 nan 0.000 0.432 98 E N -2.437 117.040 120.200 -1.204 0.000 2.429 98 E HA 0.394 4.697 4.350 -0.078 0.000 0.277 98 E C -3.132 172.738 176.600 -1.216 0.000 1.130 98 E CA -1.435 54.158 56.400 -1.344 0.000 0.875 98 E CB 0.656 30.045 29.700 -0.519 0.000 1.443 98 E HN -0.135 nan 8.360 nan 0.000 0.444 99 P HA 0.225 nan 4.420 nan 0.000 0.275 99 P C -0.430 176.453 177.300 -0.695 0.000 1.228 99 P CA 0.001 62.743 63.100 -0.596 0.000 0.786 99 P CB 0.719 32.167 31.700 -0.419 0.000 0.927 100 G N 1.240 109.589 108.800 -0.751 0.000 2.420 100 G HA2 0.688 4.602 3.960 -0.078 0.000 0.331 100 G HA3 0.688 4.602 3.960 -0.078 0.000 0.331 100 G C -1.579 172.816 174.900 -0.841 0.000 1.168 100 G CA -0.487 44.252 45.100 -0.602 0.000 0.936 100 G HN 0.286 nan 8.290 nan 0.000 0.479 101 F N -0.153 119.768 119.950 -0.048 0.000 2.588 101 F HA 0.648 5.136 4.527 -0.065 0.000 0.314 101 F C 0.879 176.666 175.800 -0.023 0.000 1.069 101 F CA -0.741 57.244 58.000 -0.025 0.000 0.931 101 F CB 2.161 41.173 39.000 0.019 0.000 1.260 101 F HN 0.707 nan 8.300 nan 0.000 0.465 102 G N -0.160 108.746 108.800 0.176 0.000 2.599 102 G HA2 0.412 4.325 3.960 -0.078 0.000 0.264 102 G HA3 0.412 4.325 3.960 -0.078 0.000 0.264 102 G C 0.816 175.823 174.900 0.179 0.000 1.200 102 G CA -0.248 44.907 45.100 0.092 0.000 0.896 102 G HN 0.950 nan 8.290 nan 0.000 0.536 103 G N -1.458 107.403 108.800 0.102 0.000 2.880 103 G HA2 0.491 4.404 3.960 -0.078 0.000 0.209 103 G HA3 0.491 4.404 3.960 -0.078 0.000 0.209 103 G C 0.928 175.864 174.900 0.059 0.000 1.157 103 G CA 0.867 46.031 45.100 0.106 0.000 0.779 103 G HN 1.941 nan 8.290 nan 0.000 0.539 104 G N -1.400 107.321 108.800 -0.131 0.000 2.719 104 G HA2 0.140 4.053 3.960 -0.078 0.000 0.686 104 G HA3 0.140 4.053 3.960 -0.078 0.000 0.686 104 G C -0.577 174.167 174.900 -0.260 0.000 1.201 104 G CA -0.379 44.368 45.100 -0.588 0.000 0.768 104 G HN 0.614 nan 8.290 nan 0.000 0.629 105 T N 1.696 116.100 114.554 -0.251 0.000 2.847 105 T HA 0.522 4.826 4.350 -0.078 0.000 0.291 105 T C 0.132 174.835 174.700 0.006 0.000 0.998 105 T CA -0.604 61.465 62.100 -0.051 0.000 0.967 105 T CB 1.652 70.534 68.868 0.024 0.000 0.954 105 T HN 0.772 nan 8.240 nan 0.000 0.441 106 K N 3.457 123.865 120.400 0.013 0.000 2.316 106 K HA 0.454 4.727 4.320 -0.078 0.000 0.289 106 K C -0.758 175.891 176.600 0.082 0.000 1.070 106 K CA -0.708 55.609 56.287 0.050 0.000 0.928 106 K CB 0.099 32.616 32.500 0.028 0.000 1.039 106 K HN 0.447 nan 8.250 nan 0.000 0.480 107 L N 4.242 125.554 121.223 0.149 0.000 2.282 107 L HA 0.486 4.779 4.340 -0.078 0.000 0.288 107 L C -0.979 175.948 176.870 0.095 0.000 1.033 107 L CA 0.322 55.231 54.840 0.116 0.000 0.807 107 L CB 1.631 43.781 42.059 0.151 0.000 1.209 107 L HN 0.694 nan 8.230 nan 0.000 0.423 108 T N 4.606 119.191 114.554 0.051 0.000 2.797 108 T HA 0.559 4.863 4.350 -0.078 0.000 0.279 108 T C -0.665 174.051 174.700 0.026 0.000 0.991 108 T CA -0.394 61.730 62.100 0.039 0.000 0.979 108 T CB 1.498 70.381 68.868 0.025 0.000 0.943 108 T HN 0.357 nan 8.240 nan 0.000 0.444 109 V N 5.223 125.153 119.914 0.028 0.000 2.370 109 V HA 0.408 4.482 4.120 -0.078 0.000 0.283 109 V C 0.227 176.327 176.094 0.010 0.000 1.023 109 V CA -0.807 61.502 62.300 0.015 0.000 0.857 109 V CB 0.947 32.783 31.823 0.021 0.000 0.985 109 V HN 0.732 nan 8.190 nan 0.000 0.443 110 L N 3.397 124.622 121.223 0.002 0.000 2.468 110 L HA 0.636 4.929 4.340 -0.078 0.000 0.254 110 L C 1.452 178.322 176.870 -0.000 0.000 1.171 110 L CA 0.328 55.169 54.840 0.001 0.000 0.809 110 L CB 0.412 42.469 42.059 -0.002 0.000 1.155 110 L HN 0.879 nan 8.230 nan 0.000 0.473 111 G N 0.034 108.834 108.800 -0.000 0.000 2.147 111 G HA2 -0.216 3.697 3.960 -0.078 0.000 0.244 111 G HA3 -0.216 3.697 3.960 -0.078 0.000 0.244 111 G C 0.031 174.932 174.900 0.001 0.000 1.005 111 G CA -0.154 44.946 45.100 -0.001 0.000 0.713 111 G HN 0.605 nan 8.290 nan 0.000 0.515 112 Q N -0.166 119.637 119.800 0.004 0.000 2.204 112 Q HA 0.553 4.847 4.340 -0.078 0.000 0.254 112 Q C -2.174 173.829 176.000 0.005 0.000 0.981 112 Q CA -1.833 53.973 55.803 0.005 0.000 0.897 112 Q CB 0.825 29.568 28.738 0.009 0.000 1.273 112 Q HN 0.213 nan 8.270 nan 0.000 0.464 113 P HA 0.058 nan 4.420 nan 0.000 0.268 113 P C -0.616 176.688 177.300 0.006 0.000 1.205 113 P CA -0.053 63.050 63.100 0.005 0.000 0.771 113 P CB 0.650 32.352 31.700 0.005 0.000 0.858 114 K N 0.000 120.403 120.400 0.005 0.000 2.780 114 K HA 0.000 4.273 4.320 -0.078 0.000 0.191 114 K CA 0.000 56.290 56.287 0.005 0.000 0.838 114 K CB 0.000 32.502 32.500 0.004 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543