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 3ohj_1_W DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HGK 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 0.000 176.279 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 E N 3.526 123.671 120.200 -0.091 0.000 2.393 2 E HA 0.929 5.279 4.350 -0.000 0.000 0.273 2 E C -1.648 174.792 176.600 -0.266 0.000 0.918 2 E CA -1.360 54.955 56.400 -0.141 0.000 0.773 2 E CB 2.284 31.915 29.700 -0.116 0.000 1.275 2 E HN 0.850 nan 8.360 nan 0.000 0.451 3 A N 1.733 124.391 122.820 -0.270 0.000 2.365 3 A HA 0.631 4.951 4.320 -0.000 0.000 0.318 3 A C -0.831 176.626 177.584 -0.212 0.000 1.091 3 A CA -0.806 51.018 52.037 -0.355 0.000 0.763 3 A CB 1.483 20.303 19.000 -0.300 0.000 1.248 3 A HN 0.678 nan 8.150 nan 0.000 0.442 4 K N 0.784 121.081 120.400 -0.173 0.000 2.395 4 K HA 0.840 5.160 4.320 -0.000 0.000 0.247 4 K C -0.100 176.445 176.600 -0.092 0.000 0.973 4 K CA -0.111 56.099 56.287 -0.128 0.000 0.828 4 K CB 2.134 34.569 32.500 -0.108 0.000 1.272 4 K HN 0.677 nan 8.250 nan 0.000 0.439 5 A N 2.657 125.416 122.820 -0.103 0.000 2.008 5 A HA 0.381 4.701 4.320 -0.000 0.000 0.201 5 A C -0.003 177.536 177.584 -0.074 0.000 1.794 5 A CA 0.152 52.142 52.037 -0.078 0.000 0.952 5 A CB -0.332 18.622 19.000 -0.077 0.000 1.147 5 A HN 0.843 nan 8.150 nan 0.000 0.589 6 I N -0.535 119.975 120.570 -0.100 0.000 8.319 6 I HA -0.174 3.996 4.170 -0.000 0.000 0.126 6 I C 0.043 176.126 176.117 -0.058 0.000 1.836 6 I CA 0.216 61.465 61.300 -0.085 0.000 2.073 6 I CB -1.521 36.429 38.000 -0.082 0.000 3.775 6 I HN 0.511 nan 8.210 nan 0.000 0.180 7 A N 7.768 130.563 122.820 -0.042 0.000 2.260 7 A HA 0.670 4.990 4.320 -0.000 0.000 0.312 7 A C 0.378 177.960 177.584 -0.003 0.000 1.321 7 A CA -0.551 51.479 52.037 -0.012 0.000 0.928 7 A CB 0.574 19.574 19.000 -0.001 0.000 1.158 7 A HN 0.610 nan 8.150 nan 0.000 0.542 8 R N 1.731 122.229 120.500 -0.004 0.000 2.368 8 R HA 0.413 4.753 4.340 -0.000 0.000 0.302 8 R C -0.865 175.539 176.300 0.173 0.000 1.002 8 R CA -0.411 55.656 56.100 -0.054 0.000 0.929 8 R CB 0.459 30.574 30.300 -0.309 0.000 1.073 8 R HN 0.830 nan 8.270 nan 0.000 0.464 9 Y N -0.712 119.823 120.300 0.392 0.000 4.569 9 Y HA -0.319 4.231 4.550 0.000 0.000 0.237 9 Y C 1.414 177.284 175.900 -0.050 0.000 1.090 9 Y CA 0.148 58.299 58.100 0.086 0.000 2.052 9 Y CB -2.373 36.139 38.460 0.086 0.000 1.621 9 Y HN 0.439 nan 8.280 nan 0.000 0.682 10 V N -0.255 119.638 119.914 -0.036 0.000 2.231 10 V HA -0.342 3.778 4.120 -0.000 0.000 0.250 10 V C 2.033 177.960 176.094 -0.278 0.000 1.058 10 V CA 2.525 64.674 62.300 -0.251 0.000 1.022 10 V CB -0.326 31.216 31.823 -0.468 0.000 0.640 10 V HN 0.644 nan 8.190 nan 0.000 0.445 11 R N -0.680 119.696 120.500 -0.207 0.000 2.978 11 R HA -0.051 4.289 4.340 -0.000 0.000 0.273 11 R C -0.958 175.261 176.300 -0.134 0.000 1.083 11 R CA 0.557 56.580 56.100 -0.127 0.000 0.705 11 R CB -1.446 28.819 30.300 -0.059 0.000 1.423 11 R HN 0.589 nan 8.270 nan 0.000 0.382 12 I N -0.656 119.829 120.570 -0.143 0.000 3.095 12 I HA 0.408 4.578 4.170 -0.000 0.000 0.310 12 I C -0.361 175.729 176.117 -0.045 0.000 1.196 12 I CA -0.625 60.646 61.300 -0.048 0.000 0.985 12 I CB 2.339 40.323 38.000 -0.026 0.000 1.250 12 I HN 0.181 nan 8.210 nan 0.000 0.446 13 S N 5.370 121.065 115.700 -0.008 0.000 2.499 13 S HA 0.362 4.832 4.470 -0.000 0.000 0.275 13 S C -1.808 172.784 174.600 -0.015 0.000 1.257 13 S CA -1.093 57.097 58.200 -0.017 0.000 1.050 13 S CB 1.135 64.334 63.200 -0.002 0.000 0.937 13 S HN 0.473 nan 8.310 nan 0.000 0.490 14 P HA -0.241 nan 4.420 nan 0.000 0.219 14 P C 1.495 178.795 177.300 0.001 0.000 1.159 14 P CA 1.527 64.614 63.100 -0.022 0.000 0.944 14 P CB -0.020 31.661 31.700 -0.031 0.000 0.792 15 R N -0.117 120.384 120.500 0.001 0.000 2.133 15 R HA -0.203 4.137 4.340 -0.000 0.000 0.247 15 R C 2.075 178.387 176.300 0.019 0.000 1.151 15 R CA 1.926 58.032 56.100 0.010 0.000 0.971 15 R CB -0.242 30.062 30.300 0.007 0.000 0.866 15 R HN 0.182 nan 8.270 nan 0.000 0.447 16 K N -0.797 119.617 120.400 0.023 0.000 2.076 16 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 16 K C 1.917 178.547 176.600 0.049 0.000 1.051 16 K CA 1.380 57.689 56.287 0.036 0.000 0.949 16 K CB 0.231 32.757 32.500 0.043 0.000 0.726 16 K HN 0.052 nan 8.250 nan 0.000 0.443 17 V N 0.882 120.827 119.914 0.051 0.000 2.453 17 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 17 V C 2.076 178.200 176.094 0.050 0.000 1.048 17 V CA 1.250 63.590 62.300 0.065 0.000 1.049 17 V CB -0.634 31.227 31.823 0.064 0.000 0.672 17 V HN 0.190 nan 8.190 nan 0.000 0.457 18 R N -0.172 120.351 120.500 0.038 0.000 2.113 18 R HA -0.210 4.130 4.340 -0.000 0.000 0.244 18 R C 2.244 178.566 176.300 0.037 0.000 1.142 18 R CA 1.716 57.839 56.100 0.038 0.000 0.953 18 R CB -0.698 29.622 30.300 0.033 0.000 0.860 18 R HN 0.313 nan 8.270 nan 0.000 0.438 19 L N 0.152 121.396 121.223 0.036 0.000 2.089 19 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 19 L C 2.350 179.242 176.870 0.036 0.000 1.079 19 L CA 1.754 56.615 54.840 0.034 0.000 0.758 19 L CB -0.666 41.414 42.059 0.034 0.000 0.891 19 L HN 0.224 nan 8.230 nan 0.000 0.433 20 V N -3.986 115.954 119.914 0.042 0.000 2.500 20 V HA -0.052 4.068 4.120 -0.000 0.000 0.243 20 V C 2.215 178.330 176.094 0.034 0.000 1.039 20 V CA 1.120 63.445 62.300 0.041 0.000 1.053 20 V CB -0.256 31.597 31.823 0.050 0.000 0.695 20 V HN 0.087 nan 8.190 nan 0.000 0.463 21 V N 1.676 121.609 119.914 0.032 0.000 2.370 21 V HA -0.295 3.825 4.120 -0.000 0.000 0.252 21 V C 2.552 178.659 176.094 0.022 0.000 1.068 21 V CA 2.724 65.036 62.300 0.020 0.000 1.061 21 V CB -1.091 30.742 31.823 0.018 0.000 0.656 21 V HN 0.593 nan 8.190 nan 0.000 0.455 22 D N -0.246 120.172 120.400 0.029 0.000 2.123 22 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 22 D C 2.019 178.336 176.300 0.028 0.000 0.992 22 D CA 0.938 54.956 54.000 0.030 0.000 0.833 22 D CB -0.354 40.464 40.800 0.030 0.000 0.954 22 D HN 0.219 nan 8.370 nan 0.000 0.455 23 L N 0.496 121.736 121.223 0.029 0.000 2.089 23 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 23 L C 2.118 179.005 176.870 0.029 0.000 1.079 23 L CA 1.463 56.321 54.840 0.030 0.000 0.758 23 L CB -0.852 41.226 42.059 0.033 0.000 0.891 23 L HN 0.244 nan 8.230 nan 0.000 0.433 24 I N -4.274 116.310 120.570 0.023 0.000 4.082 24 I HA 0.197 4.367 4.170 -0.000 0.000 0.337 24 I C 1.175 177.303 176.117 0.019 0.000 1.352 24 I CA -0.323 60.990 61.300 0.021 0.000 1.097 24 I CB -0.160 37.846 38.000 0.011 0.000 1.048 24 I HN -0.082 nan 8.210 nan 0.000 0.393 25 R N 2.502 123.014 120.500 0.019 0.000 2.484 25 R HA 0.321 4.661 4.340 -0.000 0.000 0.293 25 R C 0.972 177.299 176.300 0.044 0.000 1.023 25 R CA 1.144 57.255 56.100 0.018 0.000 1.037 25 R CB 0.053 30.368 30.300 0.025 0.000 0.951 25 R HN 0.609 nan 8.270 nan 0.000 0.418 26 G N 3.595 112.429 108.800 0.057 0.000 2.212 26 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.255 26 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.255 26 G C -0.668 174.332 174.900 0.167 0.000 1.062 26 G CA 0.303 45.490 45.100 0.145 0.000 0.815 26 G HN 0.591 nan 8.290 nan 0.000 0.497 27 K N 0.267 120.749 120.400 0.137 0.000 2.375 27 K HA 0.632 4.952 4.320 -0.000 0.000 0.249 27 K C 0.642 177.331 176.600 0.148 0.000 0.942 27 K CA -0.261 56.100 56.287 0.123 0.000 0.806 27 K CB 1.800 34.343 32.500 0.072 0.000 1.227 27 K HN 0.583 nan 8.250 nan 0.000 0.430 28 S N 1.626 117.402 115.700 0.128 0.000 2.626 28 S HA -0.099 4.371 4.470 -0.000 0.000 0.303 28 S C 1.243 175.895 174.600 0.087 0.000 1.256 28 S CA -0.495 57.776 58.200 0.118 0.000 1.069 28 S CB 0.211 63.456 63.200 0.076 0.000 0.807 28 S HN 0.708 nan 8.310 nan 0.000 0.500 29 L N 2.360 123.631 121.223 0.081 0.000 2.151 29 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 29 L C 2.293 179.185 176.870 0.037 0.000 1.084 29 L CA 2.468 57.334 54.840 0.043 0.000 0.764 29 L CB -0.914 41.164 42.059 0.031 0.000 0.891 29 L HN 0.987 nan 8.230 nan 0.000 0.435 30 E N -0.591 119.636 120.200 0.044 0.000 2.017 30 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 30 E C 2.156 178.781 176.600 0.042 0.000 0.997 30 E CA 1.491 57.914 56.400 0.039 0.000 0.804 30 E CB -0.193 29.531 29.700 0.039 0.000 0.757 30 E HN 0.705 nan 8.360 nan 0.000 0.448 31 E N -0.291 119.936 120.200 0.045 0.000 2.085 31 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 31 E C 1.906 178.534 176.600 0.045 0.000 0.994 31 E CA 1.002 57.429 56.400 0.045 0.000 0.801 31 E CB -0.115 29.613 29.700 0.046 0.000 0.743 31 E HN 0.327 nan 8.360 nan 0.000 0.453 32 A N 0.869 123.713 122.820 0.041 0.000 1.902 32 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 32 A C 2.108 179.709 177.584 0.027 0.000 1.181 32 A CA 1.642 53.697 52.037 0.031 0.000 0.623 32 A CB -0.447 18.565 19.000 0.020 0.000 0.818 32 A HN 0.124 nan 8.150 nan 0.000 0.443 33 R N -0.207 120.308 120.500 0.026 0.000 2.080 33 R HA -0.140 4.200 4.340 -0.000 0.000 0.236 33 R C 2.148 178.471 176.300 0.040 0.000 1.137 33 R CA 2.059 58.171 56.100 0.021 0.000 0.943 33 R CB -0.512 29.800 30.300 0.020 0.000 0.846 33 R HN 0.751 nan 8.270 nan 0.000 0.431 34 N N -0.064 118.675 118.700 0.065 0.000 2.043 34 N HA -0.176 4.564 4.740 -0.000 0.000 0.193 34 N C 1.786 177.381 175.510 0.142 0.000 1.037 34 N CA 1.475 54.595 53.050 0.117 0.000 0.851 34 N CB -0.163 38.384 38.487 0.101 0.000 1.027 34 N HN 0.122 nan 8.380 nan 0.000 0.422 35 I N 1.356 121.982 120.570 0.094 0.000 2.068 35 I HA -0.341 3.829 4.170 -0.000 0.000 0.238 35 I C 2.160 178.328 176.117 0.085 0.000 1.046 35 I CA 1.367 62.721 61.300 0.089 0.000 1.306 35 I CB -0.591 37.444 38.000 0.058 0.000 1.023 35 I HN 0.187 nan 8.210 nan 0.000 0.399 36 L N 0.079 121.330 121.223 0.047 0.000 2.013 36 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 36 L C 2.763 179.627 176.870 -0.010 0.000 1.073 36 L CA 1.522 56.373 54.840 0.019 0.000 0.753 36 L CB -0.753 41.306 42.059 -0.001 0.000 0.890 36 L HN 0.245 nan 8.230 nan 0.000 0.432 37 R N 0.016 120.495 120.500 -0.036 0.000 2.159 37 R HA -0.241 4.099 4.340 -0.000 0.000 0.252 37 R C 1.091 177.178 176.300 -0.355 0.000 1.144 37 R CA 2.018 57.998 56.100 -0.201 0.000 0.961 37 R CB -0.323 29.869 30.300 -0.181 0.000 0.877 37 R HN 0.375 nan 8.270 nan 0.000 0.444 38 Y N -0.673 119.633 120.300 0.010 0.000 2.720 38 Y HA 0.319 4.869 4.550 -0.000 0.000 0.277 38 Y C -0.442 175.464 175.900 0.010 0.000 1.144 38 Y CA -0.397 57.708 58.100 0.009 0.000 1.221 38 Y CB 0.839 39.303 38.460 0.007 0.000 1.163 38 Y HN -0.120 nan 8.280 nan 0.000 0.537 39 T N 0.828 115.435 114.554 0.089 0.000 2.771 39 T HA 0.064 4.414 4.350 -0.000 0.000 0.291 39 T C 0.131 174.857 174.700 0.043 0.000 0.954 39 T CA -0.572 61.567 62.100 0.066 0.000 1.045 39 T CB 0.461 69.359 68.868 0.051 0.000 0.917 39 T HN 0.102 nan 8.240 nan 0.000 0.484 40 N N 4.332 123.059 118.700 0.045 0.000 2.968 40 N HA 0.143 4.883 4.740 -0.000 0.000 0.271 40 N C -0.873 174.653 175.510 0.026 0.000 1.174 40 N CA -0.143 52.926 53.050 0.031 0.000 1.096 40 N CB -0.225 38.282 38.487 0.034 0.000 1.403 40 N HN 0.357 nan 8.380 nan 0.000 0.522 41 K N 0.963 121.377 120.400 0.023 0.000 2.569 41 K HA 0.112 4.432 4.320 -0.000 0.000 0.259 41 K C 0.591 177.209 176.600 0.030 0.000 0.932 41 K CA -0.546 55.761 56.287 0.032 0.000 0.833 41 K CB 1.570 34.097 32.500 0.045 0.000 1.340 41 K HN 0.269 nan 8.250 nan 0.000 0.429 42 R N 1.293 121.816 120.500 0.038 0.000 2.105 42 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 42 R C 1.563 177.917 176.300 0.089 0.000 1.135 42 R CA 2.450 58.569 56.100 0.033 0.000 0.967 42 R CB -0.447 29.897 30.300 0.073 0.000 0.861 42 R HN 0.842 nan 8.270 nan 0.000 0.442 43 G N 0.262 109.150 108.800 0.146 0.000 2.505 43 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.220 43 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.220 43 G C 1.542 176.533 174.900 0.152 0.000 1.145 43 G CA 1.116 46.338 45.100 0.204 0.000 0.761 43 G HN 0.535 nan 8.290 nan 0.000 0.571 44 A N 0.384 123.252 122.820 0.080 0.000 1.869 44 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 44 A C 2.156 179.758 177.584 0.029 0.000 1.203 44 A CA 2.129 54.193 52.037 0.045 0.000 0.638 44 A CB -1.068 17.947 19.000 0.024 0.000 0.831 44 A HN 0.579 nan 8.150 nan 0.000 0.450 45 Y N -0.211 119.997 120.300 -0.155 0.000 1.977 45 Y HA -0.343 4.207 4.550 0.000 0.000 0.264 45 Y C 2.064 177.843 175.900 -0.202 0.000 1.167 45 Y CA 2.365 60.312 58.100 -0.256 0.000 1.102 45 Y CB -0.974 37.196 38.460 -0.484 0.000 0.948 45 Y HN 0.292 nan 8.280 nan 0.000 0.489 46 F N -0.429 119.538 119.950 0.028 0.000 2.043 46 F HA -0.320 4.207 4.527 -0.000 0.000 0.297 46 F C 2.556 178.283 175.800 -0.122 0.000 1.118 46 F CA 1.940 59.889 58.000 -0.086 0.000 1.202 46 F CB -1.596 37.436 39.000 0.054 0.000 0.965 46 F HN -0.037 nan 8.300 nan 0.000 0.482 47 V N -0.146 119.838 119.914 0.116 0.000 2.427 47 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 47 V C 2.545 178.620 176.094 -0.030 0.000 1.051 47 V CA 1.567 63.889 62.300 0.036 0.000 1.048 47 V CB -1.437 30.408 31.823 0.036 0.000 0.666 47 V HN 0.401 nan 8.190 nan 0.000 0.456 48 A N -0.058 122.724 122.820 -0.064 0.000 1.877 48 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 48 A C 2.322 179.834 177.584 -0.120 0.000 1.186 48 A CA 2.269 54.254 52.037 -0.087 0.000 0.620 48 A CB -0.519 18.422 19.000 -0.098 0.000 0.822 48 A HN 0.509 nan 8.150 nan 0.000 0.443 49 K N -0.472 119.808 120.400 -0.200 0.000 2.044 49 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 49 K C 1.927 178.465 176.600 -0.103 0.000 1.049 49 K CA 1.808 57.976 56.287 -0.199 0.000 0.927 49 K CB -0.360 31.949 32.500 -0.320 0.000 0.713 49 K HN 0.319 nan 8.250 nan 0.000 0.443 50 V N 0.989 120.860 119.914 -0.071 0.000 2.379 50 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 50 V C 1.987 178.043 176.094 -0.063 0.000 1.044 50 V CA 1.367 63.635 62.300 -0.054 0.000 1.036 50 V CB -0.334 31.463 31.823 -0.044 0.000 0.664 50 V HN 0.428 nan 8.190 nan 0.000 0.453 51 L N 0.085 121.270 121.223 -0.064 0.000 2.010 51 L HA -0.271 4.069 4.340 -0.000 0.000 0.219 51 L C 2.664 179.502 176.870 -0.053 0.000 1.077 51 L CA 2.994 57.798 54.840 -0.061 0.000 0.773 51 L CB -0.723 41.305 42.059 -0.051 0.000 0.892 51 L HN 0.474 nan 8.230 nan 0.000 0.436 52 E N -0.403 119.764 120.200 -0.054 0.000 2.031 52 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 52 E C 2.357 178.935 176.600 -0.036 0.000 0.994 52 E CA 1.626 58.000 56.400 -0.043 0.000 0.800 52 E CB -0.313 29.357 29.700 -0.050 0.000 0.752 52 E HN 0.447 nan 8.360 nan 0.000 0.447 53 S N -0.530 115.147 115.700 -0.039 0.000 2.383 53 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 53 S C 2.011 176.595 174.600 -0.026 0.000 1.030 53 S CA 1.452 59.636 58.200 -0.028 0.000 1.002 53 S CB -0.382 62.801 63.200 -0.027 0.000 0.829 53 S HN 0.356 nan 8.310 nan 0.000 0.467 54 A N 1.503 124.298 122.820 -0.042 0.000 1.883 54 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 54 A C 2.537 180.099 177.584 -0.035 0.000 1.186 54 A CA 2.027 54.033 52.037 -0.051 0.000 0.624 54 A CB -1.571 17.381 19.000 -0.080 0.000 0.822 54 A HN 0.822 nan 8.150 nan 0.000 0.444 55 A N -0.056 122.746 122.820 -0.030 0.000 1.865 55 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 55 A C 2.537 180.123 177.584 0.003 0.000 1.191 55 A CA 2.617 54.645 52.037 -0.015 0.000 0.623 55 A CB -1.381 17.611 19.000 -0.013 0.000 0.826 55 A HN 1.235 nan 8.150 nan 0.000 0.444 56 A N 0.203 123.024 122.820 0.002 0.000 1.885 56 A HA -0.365 3.955 4.320 -0.000 0.000 0.215 56 A C 1.805 179.410 177.584 0.034 0.000 1.255 56 A CA 2.330 54.374 52.037 0.011 0.000 0.692 56 A CB -1.549 17.453 19.000 0.004 0.000 0.842 56 A HN 0.741 nan 8.150 nan 0.000 0.465 57 N N -0.252 118.475 118.700 0.044 0.000 2.184 57 N HA -0.353 4.387 4.740 -0.000 0.000 0.188 57 N C 1.904 177.530 175.510 0.193 0.000 0.923 57 N CA 1.874 54.989 53.050 0.109 0.000 0.897 57 N CB -0.485 38.057 38.487 0.091 0.000 1.060 57 N HN 0.650 nan 8.380 nan 0.000 0.763 58 A N 1.031 123.914 122.820 0.105 0.000 1.953 58 A HA -0.241 4.079 4.320 -0.000 0.000 0.212 58 A C 2.372 180.031 177.584 0.125 0.000 1.250 58 A CA 2.345 54.438 52.037 0.093 0.000 0.726 58 A CB -1.382 17.623 19.000 0.009 0.000 0.837 58 A HN 0.178 nan 8.150 nan 0.000 0.481 59 V N 0.937 120.887 119.914 0.061 0.000 2.230 59 V HA -0.404 3.716 4.120 -0.000 0.000 0.256 59 V C 2.552 178.669 176.094 0.039 0.000 1.064 59 V CA 2.699 65.024 62.300 0.042 0.000 1.050 59 V CB -1.002 30.835 31.823 0.024 0.000 0.666 59 V HN 0.752 nan 8.190 nan 0.000 0.457 60 N N -0.248 118.471 118.700 0.032 0.000 2.080 60 N HA -0.127 4.613 4.740 -0.000 0.000 0.189 60 N C 1.557 177.049 175.510 -0.031 0.000 1.036 60 N CA 2.142 55.194 53.050 0.004 0.000 0.846 60 N CB -0.193 38.296 38.487 0.003 0.000 1.015 60 N HN 0.689 nan 8.380 nan 0.000 0.423 61 N N -1.395 117.275 118.700 -0.050 0.000 2.392 61 N HA 0.008 4.748 4.740 -0.000 0.000 0.177 61 N C -0.048 175.178 175.510 -0.474 0.000 1.066 61 N CA 0.316 53.207 53.050 -0.266 0.000 0.895 61 N CB 0.312 38.572 38.487 -0.379 0.000 0.988 61 N HN 0.309 nan 8.380 nan 0.000 0.457 62 H N 0.494 119.559 119.070 -0.009 0.000 2.575 62 H HA 0.079 4.635 4.556 -0.000 0.000 0.256 62 H C -0.926 174.399 175.328 -0.006 0.000 1.162 62 H CA -0.865 55.178 56.048 -0.008 0.000 0.969 62 H CB -0.245 29.511 29.762 -0.010 0.000 1.796 62 H HN 0.164 nan 8.280 nan 0.000 0.607 63 D N 0.589 121.021 120.400 0.054 0.000 4.267 63 D HA -0.283 4.357 4.640 -0.000 0.000 0.190 63 D C 0.326 176.655 176.300 0.048 0.000 1.151 63 D CA 0.624 54.646 54.000 0.036 0.000 0.948 63 D CB -0.199 40.610 40.800 0.016 0.000 0.951 63 D HN 0.513 nan 8.370 nan 0.000 0.510 64 M N 1.040 120.667 119.600 0.045 0.000 2.363 64 M HA 0.194 4.674 4.480 -0.000 0.000 0.243 64 M C -0.130 176.181 176.300 0.019 0.000 1.364 64 M CA -0.020 55.302 55.300 0.037 0.000 1.104 64 M CB 0.779 33.406 32.600 0.046 0.000 1.570 64 M HN 0.416 nan 8.290 nan 0.000 0.564 65 L N 1.240 122.473 121.223 0.016 0.000 1.576 65 L HA -0.158 4.182 4.340 -0.000 0.000 0.651 65 L C 0.645 177.519 176.870 0.007 0.000 1.027 65 L CA -0.352 54.491 54.840 0.006 0.000 1.359 65 L CB -0.581 41.475 42.059 -0.005 0.000 2.192 65 L HN 0.288 nan 8.230 nan 0.000 1.036 66 E N 1.661 121.866 120.200 0.009 0.000 2.119 66 E HA -0.309 4.041 4.350 -0.000 0.000 0.221 66 E C 1.314 177.921 176.600 0.013 0.000 1.062 66 E CA 2.727 59.134 56.400 0.011 0.000 0.894 66 E CB 0.099 29.805 29.700 0.010 0.000 0.785 66 E HN 0.770 nan 8.360 nan 0.000 0.472 67 D N -0.746 119.657 120.400 0.006 0.000 2.203 67 D HA -0.218 4.422 4.640 -0.000 0.000 0.199 67 D C 1.920 178.218 176.300 -0.005 0.000 0.997 67 D CA 1.121 55.122 54.000 0.003 0.000 0.863 67 D CB -0.174 40.622 40.800 -0.006 0.000 0.928 67 D HN 0.299 nan 8.370 nan 0.000 0.458 68 R N -0.220 120.273 120.500 -0.012 0.000 2.265 68 R HA 0.127 4.467 4.340 -0.000 0.000 0.194 68 R C 0.465 176.795 176.300 0.049 0.000 0.931 68 R CA -0.137 55.946 56.100 -0.029 0.000 1.032 68 R CB 0.285 30.546 30.300 -0.065 0.000 0.980 68 R HN 0.110 nan 8.270 nan 0.000 0.497 69 L N 0.957 122.224 121.223 0.073 0.000 2.417 69 L HA 0.227 4.567 4.340 -0.000 0.000 0.268 69 L C 0.116 177.115 176.870 0.215 0.000 1.158 69 L CA -0.363 54.555 54.840 0.130 0.000 0.819 69 L CB -0.138 41.950 42.059 0.049 0.000 1.112 69 L HN 0.029 nan 8.230 nan 0.000 0.458 70 Y N -1.110 119.184 120.300 -0.010 0.000 2.698 70 Y HA 0.792 5.342 4.550 -0.000 0.000 0.332 70 Y C -0.564 175.329 175.900 -0.013 0.000 1.119 70 Y CA -1.719 56.379 58.100 -0.004 0.000 1.109 70 Y CB 1.255 39.720 38.460 0.009 0.000 1.308 70 Y HN 0.087 nan 8.280 nan 0.000 0.499 71 V N 3.110 122.933 119.914 -0.152 0.000 2.313 71 V HA 0.100 4.220 4.120 -0.000 0.000 0.252 71 V C 1.013 176.845 176.094 -0.436 0.000 1.112 71 V CA -0.147 61.996 62.300 -0.262 0.000 0.984 71 V CB -0.038 31.730 31.823 -0.093 0.000 1.157 71 V HN 0.859 nan 8.190 nan 0.000 0.493 72 K N 4.338 124.305 120.400 -0.722 0.000 1.978 72 K HA 0.010 4.330 4.320 -0.000 0.000 0.214 72 K C 0.761 177.239 176.600 -0.203 0.000 1.049 72 K CA 1.756 57.697 56.287 -0.575 0.000 0.939 72 K CB 0.052 32.281 32.500 -0.452 0.000 0.721 72 K HN 0.751 nan 8.250 nan 0.000 0.441 73 A N -1.338 121.384 122.820 -0.164 0.000 2.566 73 A HA 0.814 5.134 4.320 -0.000 0.000 0.292 73 A C -1.586 175.922 177.584 -0.127 0.000 1.112 73 A CA -0.467 51.529 52.037 -0.068 0.000 0.707 73 A CB 1.869 20.880 19.000 0.018 0.000 1.302 73 A HN 0.385 nan 8.150 nan 0.000 0.409 74 A N -0.283 122.484 122.820 -0.088 0.000 2.604 74 A HA 0.890 5.210 4.320 -0.000 0.000 0.295 74 A C -1.301 176.223 177.584 -0.099 0.000 1.067 74 A CA -0.105 51.795 52.037 -0.229 0.000 0.683 74 A CB 0.880 19.794 19.000 -0.143 0.000 1.281 74 A HN 2.316 nan 8.150 nan 0.000 0.407 75 Y N -1.747 118.541 120.300 -0.020 0.000 2.638 75 Y HA 0.628 5.178 4.550 -0.000 0.000 0.334 75 Y C -0.923 174.971 175.900 -0.010 0.000 1.182 75 Y CA -1.066 57.026 58.100 -0.013 0.000 1.102 75 Y CB 0.784 39.235 38.460 -0.015 0.000 1.343 75 Y HN 1.564 nan 8.280 nan 0.000 0.463 76 V N 0.098 120.149 119.914 0.228 0.000 2.815 76 V HA 0.880 5.000 4.120 -0.000 0.000 0.314 76 V C -1.498 174.675 176.094 0.132 0.000 1.064 76 V CA -0.248 62.142 62.300 0.151 0.000 0.952 76 V CB 2.052 33.911 31.823 0.059 0.000 1.020 76 V HN 0.859 nan 8.190 nan 0.000 0.439 77 D N 1.804 122.260 120.400 0.093 0.000 2.819 77 D HA 0.373 5.013 4.640 -0.000 0.000 0.232 77 D C -1.039 175.224 176.300 -0.063 0.000 1.160 77 D CA -0.245 53.781 54.000 0.043 0.000 0.858 77 D CB 2.352 43.215 40.800 0.104 0.000 1.610 77 D HN 0.926 nan 8.370 nan 0.000 0.481 78 E N 0.398 120.547 120.200 -0.085 0.000 2.324 78 E HA 0.468 4.818 4.350 -0.000 0.000 0.271 78 E C 0.323 176.762 176.600 -0.268 0.000 1.028 78 E CA -0.276 56.034 56.400 -0.149 0.000 0.890 78 E CB 0.624 30.274 29.700 -0.083 0.000 1.004 78 E HN 0.470 nan 8.360 nan 0.000 0.431 79 G N 4.394 112.908 108.800 -0.477 0.000 2.525 79 G HA2 0.358 4.318 3.960 -0.000 0.000 0.287 79 G HA3 0.358 4.318 3.960 -0.000 0.000 0.287 79 G C -2.258 172.546 174.900 -0.160 0.000 1.350 79 G CA -1.202 43.578 45.100 -0.533 0.000 1.039 79 G HN 0.590 nan 8.290 nan 0.000 0.513 80 P HA 0.343 nan 4.420 nan 0.000 0.271 80 P C -0.267 177.040 177.300 0.012 0.000 1.216 80 P CA -0.044 63.073 63.100 0.027 0.000 0.771 80 P CB 1.155 32.910 31.700 0.091 0.000 0.864 81 A N 3.707 126.526 122.820 -0.001 0.000 2.332 81 A HA 0.404 4.724 4.320 -0.000 0.000 0.258 81 A C -0.329 177.257 177.584 0.004 0.000 1.087 81 A CA -0.352 51.682 52.037 -0.006 0.000 0.802 81 A CB -0.121 18.873 19.000 -0.009 0.000 1.042 81 A HN 0.481 nan 8.150 nan 0.000 0.489 82 L N 1.765 122.989 121.223 0.001 0.000 2.265 82 L HA 0.325 4.665 4.340 -0.000 0.000 0.289 82 L C 0.224 177.095 176.870 0.001 0.000 1.033 82 L CA 0.336 55.177 54.840 0.002 0.000 0.814 82 L CB 0.972 43.033 42.059 0.002 0.000 1.203 82 L HN 0.641 nan 8.230 nan 0.000 0.423 83 K N 4.797 125.198 120.400 0.001 0.000 2.227 83 K HA 0.550 4.870 4.320 -0.000 0.000 0.280 83 K C -0.482 176.118 176.600 0.000 0.000 1.041 83 K CA -0.783 55.505 56.287 0.000 0.000 0.905 83 K CB 1.131 33.631 32.500 0.001 0.000 1.068 83 K HN 0.286 nan 8.250 nan 0.000 0.470 84 R N 1.643 122.143 120.500 0.001 0.000 2.686 84 R HA 0.373 4.713 4.340 -0.000 0.000 0.286 84 R C -0.742 175.558 176.300 0.001 0.000 0.969 84 R CA -1.043 55.058 56.100 0.001 0.000 0.898 84 R CB 1.640 31.942 30.300 0.002 0.000 1.183 84 R HN 0.290 nan 8.270 nan 0.000 0.456 85 V N 3.363 123.278 119.914 0.001 0.000 2.583 85 V HA 0.250 4.370 4.120 -0.000 0.000 0.287 85 V C -0.191 175.903 176.094 0.001 0.000 1.051 85 V CA -0.506 61.795 62.300 0.001 0.000 1.010 85 V CB 1.303 33.127 31.823 0.001 0.000 0.988 85 V HN 0.463 nan 8.190 nan 0.000 0.478 86 L N 8.892 130.116 121.223 0.001 0.000 2.372 86 L HA 0.697 5.037 4.340 -0.000 0.000 0.274 86 L C -2.678 174.193 176.870 0.001 0.000 0.988 86 L CA -2.136 52.705 54.840 0.001 0.000 0.833 86 L CB 1.899 43.959 42.059 0.002 0.000 1.236 86 L HN 0.365 nan 8.230 nan 0.000 0.410 87 P HA 0.435 nan 4.420 nan 0.000 0.275 87 P C -0.966 176.335 177.300 0.001 0.000 1.227 87 P CA -0.312 62.789 63.100 0.001 0.000 0.781 87 P CB 0.885 32.585 31.700 0.001 0.000 0.906 88 R N 1.205 121.705 120.500 0.001 0.000 3.018 88 R HA 0.762 5.102 4.340 -0.000 0.000 0.243 88 R C -0.147 176.154 176.300 0.001 0.000 1.315 88 R CA -1.269 54.832 56.100 0.001 0.000 1.039 88 R CB 0.393 30.694 30.300 0.001 0.000 1.315 88 R HN 0.488 nan 8.270 nan 0.000 0.492 89 A N 0.643 123.464 122.820 0.001 0.000 2.448 89 A HA 0.175 4.495 4.320 -0.000 0.000 0.239 89 A C 0.124 177.708 177.584 0.001 0.000 1.080 89 A CA 0.103 52.141 52.037 0.001 0.000 0.779 89 A CB -0.087 18.914 19.000 0.001 0.000 1.026 89 A HN 0.690 nan 8.150 nan 0.000 0.499 90 R N -0.375 120.125 120.500 0.001 0.000 3.610 90 R HA -0.207 4.133 4.340 -0.000 0.000 0.274 90 R C 0.889 177.189 176.300 0.001 0.000 1.123 90 R CA 0.887 56.987 56.100 0.001 0.000 0.747 90 R CB -2.390 27.911 30.300 0.001 0.000 1.149 90 R HN 2.430 nan 8.270 nan 0.000 0.471 91 G N -0.001 108.800 108.800 0.001 0.000 2.351 91 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.297 91 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.297 91 G C 0.539 175.439 174.900 0.001 0.000 1.054 91 G CA 0.549 45.649 45.100 0.001 0.000 1.123 91 G HN 0.515 nan 8.290 nan 0.000 0.512 92 R N 0.706 121.206 120.500 0.001 0.000 2.064 92 R HA 0.557 4.897 4.340 -0.000 0.000 0.210 92 R C 1.311 177.612 176.300 0.001 0.000 1.221 92 R CA 1.163 57.263 56.100 0.001 0.000 1.055 92 R CB 0.063 30.363 30.300 0.001 0.000 0.946 92 R HN 1.941 nan 8.270 nan 0.000 0.459 93 A N 2.581 125.402 122.820 0.001 0.000 1.997 93 A HA -0.082 4.238 4.320 -0.000 0.000 0.385 93 A C -1.395 176.189 177.584 0.001 0.000 0.995 93 A CA 0.277 52.314 52.037 0.001 0.000 0.566 93 A CB -1.357 17.644 19.000 0.001 0.000 2.157 93 A HN 0.466 nan 8.150 nan 0.000 0.333 94 D N 0.720 121.121 120.400 0.001 0.000 2.277 94 D HA 0.652 5.292 4.640 -0.000 0.000 0.250 94 D C 0.897 177.198 176.300 0.001 0.000 1.032 94 D CA 0.401 54.402 54.000 0.001 0.000 0.947 94 D CB 1.411 42.212 40.800 0.001 0.000 1.159 94 D HN 1.155 nan 8.370 nan 0.000 0.460 95 I N -1.131 119.440 120.570 0.001 0.000 2.312 95 I HA 0.441 4.611 4.170 -0.000 0.000 0.290 95 I C -0.512 175.605 176.117 0.001 0.000 1.008 95 I CA -0.574 60.726 61.300 0.001 0.000 1.226 95 I CB 0.720 38.720 38.000 0.000 0.000 1.371 95 I HN 0.113 nan 8.210 nan 0.000 0.468 96 I N 6.775 127.346 120.570 0.001 0.000 2.472 96 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 96 I C 0.116 176.233 176.117 0.000 0.000 1.016 96 I CA -0.603 60.698 61.300 0.001 0.000 1.348 96 I CB 1.122 39.123 38.000 0.002 0.000 1.417 96 I HN 0.625 nan 8.210 nan 0.000 0.521 97 K N 7.139 127.539 120.400 -0.001 0.000 2.414 97 K HA 0.284 4.604 4.320 -0.000 0.000 0.251 97 K C -0.944 175.654 176.600 -0.003 0.000 1.037 97 K CA -0.880 55.406 56.287 -0.002 0.000 0.980 97 K CB 0.902 33.400 32.500 -0.005 0.000 1.280 97 K HN 0.328 nan 8.250 nan 0.000 0.451 98 K N 3.904 124.303 120.400 -0.002 0.000 2.382 98 K HA 0.099 4.419 4.320 -0.000 0.000 0.286 98 K C 0.341 176.935 176.600 -0.009 0.000 1.062 98 K CA 0.159 56.445 56.287 -0.002 0.000 1.000 98 K CB 0.475 32.976 32.500 0.001 0.000 0.954 98 K HN 0.379 nan 8.250 nan 0.000 0.470 99 R N 0.606 121.096 120.500 -0.016 0.000 2.546 99 R HA 0.336 4.676 4.340 -0.000 0.000 0.266 99 R C 0.417 176.689 176.300 -0.047 0.000 1.086 99 R CA -0.322 55.760 56.100 -0.030 0.000 1.160 99 R CB 1.055 31.336 30.300 -0.032 0.000 1.138 99 R HN 0.475 nan 8.270 nan 0.000 0.567 100 T N -0.640 113.867 114.554 -0.077 0.000 2.883 100 T HA 0.483 4.833 4.350 -0.000 0.000 0.296 100 T C -1.088 173.494 174.700 -0.196 0.000 1.117 100 T CA -0.509 61.525 62.100 -0.109 0.000 1.006 100 T CB 1.502 70.338 68.868 -0.054 0.000 1.191 100 T HN 0.482 nan 8.240 nan 0.000 0.508 101 S N 0.828 116.397 115.700 -0.218 0.000 2.566 101 S HA 0.514 4.984 4.470 -0.000 0.000 0.298 101 S C -1.336 173.118 174.600 -0.243 0.000 1.083 101 S CA -0.683 57.380 58.200 -0.229 0.000 0.978 101 S CB 1.028 64.146 63.200 -0.136 0.000 1.073 101 S HN 0.756 nan 8.310 nan 0.000 0.491 102 H N 1.120 120.114 119.070 -0.126 0.000 2.697 102 H HA 0.399 4.955 4.556 -0.000 0.000 0.270 102 H C -0.603 174.683 175.328 -0.070 0.000 1.188 102 H CA -0.507 55.457 56.048 -0.140 0.000 1.322 102 H CB 0.368 30.035 29.762 -0.158 0.000 1.405 102 H HN 0.392 nan 8.280 nan 0.000 0.502 103 I N 2.945 123.535 120.570 0.033 0.000 2.416 103 I HA 0.130 4.300 4.170 -0.000 0.000 0.288 103 I C 0.196 176.264 176.117 -0.081 0.000 1.051 103 I CA 0.116 61.407 61.300 -0.016 0.000 1.375 103 I CB 1.081 39.068 38.000 -0.022 0.000 1.407 103 I HN 0.441 nan 8.210 nan 0.000 0.516 104 T N 5.908 120.344 114.554 -0.197 0.000 2.824 104 T HA 0.529 4.879 4.350 -0.000 0.000 0.282 104 T C -0.362 174.077 174.700 -0.436 0.000 0.993 104 T CA -0.438 61.439 62.100 -0.373 0.000 0.967 104 T CB 2.074 70.531 68.868 -0.686 0.000 0.960 104 T HN 0.237 nan 8.240 nan 0.000 0.441 105 V N 5.419 125.153 119.914 -0.299 0.000 2.588 105 V HA 0.616 4.736 4.120 -0.000 0.000 0.304 105 V C -0.357 175.600 176.094 -0.229 0.000 1.042 105 V CA -0.976 61.174 62.300 -0.250 0.000 0.877 105 V CB 1.764 33.491 31.823 -0.160 0.000 0.996 105 V HN 0.832 nan 8.190 nan 0.000 0.425 106 I N 2.946 123.379 120.570 -0.229 0.000 2.466 106 I HA 0.617 4.787 4.170 -0.000 0.000 0.289 106 I C -1.667 174.313 176.117 -0.229 0.000 1.026 106 I CA -0.796 60.385 61.300 -0.199 0.000 1.078 106 I CB 1.902 39.801 38.000 -0.167 0.000 1.249 106 I HN 0.289 nan 8.210 nan 0.000 0.429 107 L N 5.530 126.624 121.223 -0.216 0.000 2.307 107 L HA 0.819 5.159 4.340 -0.000 0.000 0.282 107 L C 0.705 177.425 176.870 -0.250 0.000 1.051 107 L CA 0.038 54.728 54.840 -0.251 0.000 0.804 107 L CB 1.381 43.349 42.059 -0.152 0.000 1.197 107 L HN 0.902 nan 8.230 nan 0.000 0.431 108 G N 1.781 110.363 108.800 -0.363 0.000 2.735 108 G HA2 0.639 4.599 3.960 -0.000 0.000 0.301 108 G HA3 0.639 4.599 3.960 -0.000 0.000 0.301 108 G C -0.876 174.118 174.900 0.157 0.000 1.279 108 G CA -0.467 44.573 45.100 -0.100 0.000 1.019 108 G HN 0.530 nan 8.290 nan 0.000 0.497 109 E N -0.351 119.981 120.200 0.221 0.000 2.242 109 E HA 0.288 4.638 4.350 -0.000 0.000 0.275 109 E C 0.212 176.914 176.600 0.170 0.000 1.002 109 E CA -0.739 55.767 56.400 0.177 0.000 0.841 109 E CB 2.332 32.068 29.700 0.060 0.000 1.109 109 E HN 0.319 nan 8.360 nan 0.000 0.394 110 K N 1.904 122.311 120.400 0.011 0.000 2.074 110 K HA -0.015 4.305 4.320 -0.000 0.000 0.214 110 K C 1.226 177.773 176.600 -0.088 0.000 1.029 110 K CA 1.268 57.454 56.287 -0.168 0.000 0.966 110 K CB -0.158 32.260 32.500 -0.138 0.000 0.945 110 K HN 0.669 nan 8.250 nan 0.000 0.453 111 H N -3.019 116.002 119.070 -0.082 0.000 3.917 111 H HA 0.549 5.105 4.556 -0.000 0.000 0.340 111 H C -0.444 174.866 175.328 -0.029 0.000 1.557 111 H CA -0.430 55.582 56.048 -0.061 0.000 1.383 111 H CB 0.623 30.344 29.762 -0.068 0.000 0.899 111 H HN 0.390 nan 8.280 nan 0.000 0.779 112 G N -0.278 108.652 108.800 0.216 0.000 2.244 112 G HA2 0.365 4.325 3.960 -0.000 0.000 0.236 112 G HA3 0.365 4.325 3.960 -0.000 0.000 0.236 112 G C -0.578 174.397 174.900 0.125 0.000 1.632 112 G CA 0.092 45.264 45.100 0.120 0.000 1.231 112 G HN 0.743 nan 8.290 nan 0.000 0.635 113 K N 0.000 120.490 120.400 0.150 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.327 56.287 0.066 0.000 0.838 113 K CB 0.000 32.520 32.500 0.033 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543