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 3i9c_1_S 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 E N 1.118 121.294 120.200 -0.040 0.000 2.416 2 E HA 0.843 5.193 4.350 0.000 0.000 0.280 2 E C -1.947 174.515 176.600 -0.231 0.000 1.055 2 E CA -1.216 55.135 56.400 -0.083 0.000 0.825 2 E CB 1.477 31.155 29.700 -0.037 0.000 1.312 2 E HN 0.984 nan 8.360 nan 0.000 0.452 3 A N 1.257 123.932 122.820 -0.241 0.000 2.475 3 A HA 0.713 5.033 4.320 0.000 0.000 0.301 3 A C -1.071 176.410 177.584 -0.171 0.000 1.059 3 A CA -0.837 50.995 52.037 -0.342 0.000 0.710 3 A CB 1.663 20.414 19.000 -0.414 0.000 1.288 3 A HN 0.474 nan 8.150 nan 0.000 0.408 4 K N -0.188 120.140 120.400 -0.120 0.000 2.258 4 K HA 0.856 5.176 4.320 0.000 0.000 0.236 4 K C -0.790 175.777 176.600 -0.055 0.000 1.008 4 K CA -0.643 55.597 56.287 -0.079 0.000 0.869 4 K CB 2.437 34.910 32.500 -0.046 0.000 1.171 4 K HN 1.077 nan 8.250 nan 0.000 0.447 5 A N 1.814 124.602 122.820 -0.054 0.000 2.500 5 A HA 0.476 4.796 4.320 0.000 0.000 0.291 5 A C -1.372 176.190 177.584 -0.036 0.000 1.048 5 A CA -0.631 51.383 52.037 -0.037 0.000 0.791 5 A CB 0.456 19.433 19.000 -0.039 0.000 1.309 5 A HN 0.604 nan 8.150 nan 0.000 0.397 6 I N 2.284 122.837 120.570 -0.029 0.000 2.410 6 I HA 0.546 4.716 4.170 0.000 0.000 0.286 6 I C 0.523 176.614 176.117 -0.043 0.000 1.009 6 I CA -0.584 60.696 61.300 -0.034 0.000 1.111 6 I CB 2.106 40.075 38.000 -0.052 0.000 1.262 6 I HN 0.759 nan 8.210 nan 0.000 0.443 7 A N 7.445 130.250 122.820 -0.026 0.000 2.316 7 A HA 0.534 4.854 4.320 0.000 0.000 0.311 7 A C -0.021 177.538 177.584 -0.043 0.000 1.339 7 A CA -0.490 51.536 52.037 -0.018 0.000 0.960 7 A CB 0.108 19.114 19.000 0.009 0.000 1.152 7 A HN 0.685 nan 8.150 nan 0.000 0.547 8 R N 1.560 122.010 120.500 -0.084 0.000 2.368 8 R HA 0.404 4.744 4.340 0.000 0.000 0.302 8 R C -1.052 175.267 176.300 0.031 0.000 1.002 8 R CA -0.448 55.540 56.100 -0.187 0.000 0.929 8 R CB 0.500 30.535 30.300 -0.441 0.000 1.073 8 R HN 0.783 nan 8.270 nan 0.000 0.464 9 Y N -0.519 119.924 120.300 0.239 0.000 3.128 9 Y HA -0.214 4.336 4.550 -0.000 0.000 0.187 9 Y C -0.549 175.331 175.900 -0.033 0.000 1.597 9 Y CA -0.425 57.724 58.100 0.081 0.000 1.183 9 Y CB -1.461 37.036 38.460 0.062 0.000 1.454 9 Y HN 0.279 nan 8.280 nan 0.000 0.460 10 V N 2.202 122.119 119.914 0.005 0.000 2.304 10 V HA 0.204 4.324 4.120 0.000 0.000 0.269 10 V C 1.001 176.972 176.094 -0.205 0.000 1.036 10 V CA -0.902 61.272 62.300 -0.211 0.000 0.840 10 V CB 1.235 32.837 31.823 -0.367 0.000 1.036 10 V HN 0.303 nan 8.190 nan 0.000 0.466 11 R N 4.945 125.354 120.500 -0.152 0.000 2.903 11 R HA 0.181 4.521 4.340 0.000 0.000 0.315 11 R C -0.613 175.634 176.300 -0.089 0.000 1.219 11 R CA 0.617 56.669 56.100 -0.079 0.000 0.977 11 R CB -0.784 29.497 30.300 -0.032 0.000 1.042 11 R HN 0.764 nan 8.270 nan 0.000 0.466 12 I N -0.059 120.470 120.570 -0.068 0.000 2.961 12 I HA 0.030 4.200 4.170 0.000 0.000 0.303 12 I C -1.199 174.914 176.117 -0.007 0.000 1.505 12 I CA -0.431 60.862 61.300 -0.011 0.000 0.964 12 I CB 2.378 40.382 38.000 0.006 0.000 1.348 12 I HN 0.199 nan 8.210 nan 0.000 0.508 13 S N 5.112 120.824 115.700 0.020 0.000 2.452 13 S HA 0.410 4.880 4.470 0.000 0.000 0.284 13 S C -1.858 172.749 174.600 0.012 0.000 1.171 13 S CA -1.493 56.713 58.200 0.009 0.000 1.064 13 S CB 1.337 64.546 63.200 0.015 0.000 0.967 13 S HN 0.413 nan 8.310 nan 0.000 0.484 14 P HA -0.191 nan 4.420 nan 0.000 0.217 14 P C 1.461 178.769 177.300 0.013 0.000 1.158 14 P CA 1.317 64.416 63.100 -0.002 0.000 0.887 14 P CB 0.122 31.807 31.700 -0.025 0.000 0.792 15 R N -0.226 120.279 120.500 0.010 0.000 2.105 15 R HA -0.143 4.197 4.340 0.000 0.000 0.239 15 R C 2.138 178.453 176.300 0.025 0.000 1.135 15 R CA 1.627 57.736 56.100 0.015 0.000 0.967 15 R CB -0.217 30.088 30.300 0.010 0.000 0.861 15 R HN 0.204 nan 8.270 nan 0.000 0.442 16 K N -0.554 119.865 120.400 0.032 0.000 2.097 16 K HA -0.068 4.252 4.320 0.000 0.000 0.205 16 K C 1.956 178.591 176.600 0.057 0.000 1.050 16 K CA 1.278 57.591 56.287 0.043 0.000 0.938 16 K CB 0.099 32.629 32.500 0.050 0.000 0.718 16 K HN 0.037 nan 8.250 nan 0.000 0.442 17 V N 1.032 120.987 119.914 0.067 0.000 2.407 17 V HA -0.153 3.967 4.120 0.000 0.000 0.245 17 V C 2.273 178.407 176.094 0.065 0.000 1.041 17 V CA 1.315 63.666 62.300 0.085 0.000 1.040 17 V CB -0.438 31.445 31.823 0.100 0.000 0.671 17 V HN 0.233 nan 8.190 nan 0.000 0.455 18 R N -0.317 120.215 120.500 0.053 0.000 2.119 18 R HA -0.221 4.119 4.340 0.000 0.000 0.246 18 R C 2.149 178.472 176.300 0.040 0.000 1.146 18 R CA 1.615 57.743 56.100 0.047 0.000 0.962 18 R CB -0.448 29.875 30.300 0.038 0.000 0.863 18 R HN 0.308 nan 8.270 nan 0.000 0.442 19 L N -0.239 121.006 121.223 0.037 0.000 2.089 19 L HA -0.210 4.130 4.340 0.000 0.000 0.213 19 L C 2.315 179.203 176.870 0.031 0.000 1.079 19 L CA 1.725 56.584 54.840 0.031 0.000 0.758 19 L CB -0.930 41.148 42.059 0.030 0.000 0.891 19 L HN 0.249 nan 8.230 nan 0.000 0.433 20 V N -2.608 117.329 119.914 0.038 0.000 2.575 20 V HA -0.048 4.072 4.120 0.000 0.000 0.242 20 V C 2.219 178.330 176.094 0.028 0.000 1.045 20 V CA 1.004 63.324 62.300 0.034 0.000 1.065 20 V CB 0.017 31.865 31.823 0.041 0.000 0.717 20 V HN 0.097 nan 8.190 nan 0.000 0.467 21 V N 1.407 121.342 119.914 0.034 0.000 2.453 21 V HA -0.237 3.883 4.120 0.000 0.000 0.252 21 V C 2.348 178.448 176.094 0.011 0.000 1.068 21 V CA 2.546 64.860 62.300 0.024 0.000 1.070 21 V CB -1.026 30.820 31.823 0.038 0.000 0.664 21 V HN 0.598 nan 8.190 nan 0.000 0.461 22 D N -0.697 119.713 120.400 0.018 0.000 2.347 22 D HA -0.034 4.606 4.640 0.000 0.000 0.215 22 D C 1.750 178.052 176.300 0.004 0.000 0.976 22 D CA 0.439 54.445 54.000 0.011 0.000 0.884 22 D CB 0.152 40.962 40.800 0.017 0.000 0.915 22 D HN 0.342 nan 8.370 nan 0.000 0.526 23 L N 0.760 121.988 121.223 0.008 0.000 2.270 23 L HA 0.087 4.427 4.340 0.000 0.000 0.210 23 L C 1.823 178.693 176.870 0.001 0.000 1.104 23 L CA 0.972 55.817 54.840 0.008 0.000 0.804 23 L CB -0.193 41.876 42.059 0.016 0.000 0.937 23 L HN 0.075 nan 8.230 nan 0.000 0.450 24 I N -3.565 117.000 120.570 -0.009 0.000 3.708 24 I HA 0.137 4.307 4.170 0.000 0.000 0.302 24 I C 1.290 177.380 176.117 -0.045 0.000 1.255 24 I CA -0.370 60.919 61.300 -0.019 0.000 1.362 24 I CB -0.336 37.652 38.000 -0.020 0.000 1.100 24 I HN -0.033 nan 8.210 nan 0.000 0.434 25 R N 2.416 122.882 120.500 -0.058 0.000 2.481 25 R HA 0.114 4.454 4.340 0.000 0.000 0.291 25 R C 1.139 177.373 176.300 -0.110 0.000 0.934 25 R CA 1.643 57.685 56.100 -0.097 0.000 1.116 25 R CB -0.091 30.163 30.300 -0.077 0.000 0.895 25 R HN 0.710 nan 8.270 nan 0.000 0.410 26 G N 3.831 112.513 108.800 -0.198 0.000 4.890 26 G HA2 -0.339 3.621 3.960 0.000 0.000 0.221 26 G HA3 -0.339 3.621 3.960 0.000 0.000 0.221 26 G C -0.406 174.430 174.900 -0.106 0.000 1.472 26 G CA 0.182 45.154 45.100 -0.214 0.000 0.962 26 G HN 0.652 nan 8.290 nan 0.000 0.671 27 K N 2.453 122.840 120.400 -0.021 0.000 2.604 27 K HA 0.216 4.536 4.320 0.000 0.000 0.278 27 K C 1.436 178.083 176.600 0.079 0.000 0.975 27 K CA 0.709 57.019 56.287 0.038 0.000 1.066 27 K CB 0.151 32.663 32.500 0.020 0.000 0.840 27 K HN 1.012 nan 8.250 nan 0.000 0.491 28 S N 2.067 117.841 115.700 0.125 0.000 2.564 28 S HA -0.116 4.354 4.470 0.000 0.000 0.263 28 S C 1.126 175.784 174.600 0.097 0.000 1.378 28 S CA -0.338 57.950 58.200 0.147 0.000 0.996 28 S CB 0.380 63.638 63.200 0.097 0.000 0.881 28 S HN 0.599 nan 8.310 nan 0.000 0.555 29 L N 0.493 121.771 121.223 0.092 0.000 2.044 29 L HA 0.095 4.435 4.340 0.000 0.000 0.205 29 L C 2.518 179.408 176.870 0.033 0.000 1.075 29 L CA 2.159 57.030 54.840 0.053 0.000 0.747 29 L CB -1.370 40.715 42.059 0.044 0.000 0.903 29 L HN 0.981 nan 8.230 nan 0.000 0.435 30 E N -0.388 119.832 120.200 0.034 0.000 2.077 30 E HA -0.315 4.035 4.350 0.000 0.000 0.193 30 E C 2.083 178.702 176.600 0.031 0.000 0.989 30 E CA 1.374 57.790 56.400 0.027 0.000 0.800 30 E CB -0.169 29.546 29.700 0.025 0.000 0.746 30 E HN 0.713 nan 8.360 nan 0.000 0.452 31 E N -0.343 119.879 120.200 0.037 0.000 2.265 31 E HA -0.176 4.174 4.350 0.000 0.000 0.196 31 E C 1.675 178.295 176.600 0.034 0.000 0.996 31 E CA 0.842 57.265 56.400 0.038 0.000 0.832 31 E CB -0.016 29.709 29.700 0.041 0.000 0.756 31 E HN 0.315 nan 8.360 nan 0.000 0.491 32 A N 1.300 124.136 122.820 0.027 0.000 1.903 32 A HA -0.048 4.272 4.320 0.000 0.000 0.213 32 A C 2.123 179.713 177.584 0.009 0.000 1.185 32 A CA 0.807 52.853 52.037 0.015 0.000 0.628 32 A CB -0.236 18.767 19.000 0.006 0.000 0.830 32 A HN 0.166 nan 8.150 nan 0.000 0.446 33 R N 0.332 120.836 120.500 0.007 0.000 2.091 33 R HA -0.124 4.216 4.340 0.000 0.000 0.238 33 R C 1.940 178.240 176.300 0.000 0.000 1.136 33 R CA 1.573 57.670 56.100 -0.006 0.000 0.959 33 R CB -0.579 29.718 30.300 -0.005 0.000 0.856 33 R HN 0.649 nan 8.270 nan 0.000 0.437 34 N N 0.837 119.556 118.700 0.031 0.000 2.022 34 N HA -0.137 4.603 4.740 0.000 0.000 0.195 34 N C 2.041 177.600 175.510 0.082 0.000 1.063 34 N CA 1.312 54.407 53.050 0.075 0.000 0.851 34 N CB -0.209 38.336 38.487 0.095 0.000 1.050 34 N HN 0.048 nan 8.380 nan 0.000 0.425 35 I N 1.830 122.443 120.570 0.071 0.000 2.093 35 I HA -0.379 3.791 4.170 0.000 0.000 0.239 35 I C 2.404 178.547 176.117 0.044 0.000 1.026 35 I CA 1.482 62.822 61.300 0.067 0.000 1.295 35 I CB -0.623 37.402 38.000 0.042 0.000 1.007 35 I HN 0.214 nan 8.210 nan 0.000 0.401 36 L N 0.009 121.239 121.223 0.011 0.000 2.051 36 L HA -0.290 4.050 4.340 0.000 0.000 0.214 36 L C 2.762 179.598 176.870 -0.056 0.000 1.076 36 L CA 1.625 56.456 54.840 -0.014 0.000 0.758 36 L CB -0.558 41.486 42.059 -0.024 0.000 0.890 36 L HN 0.281 nan 8.230 nan 0.000 0.433 37 R N -0.221 120.218 120.500 -0.100 0.000 2.081 37 R HA -0.187 4.153 4.340 0.000 0.000 0.235 37 R C 1.054 177.086 176.300 -0.446 0.000 1.131 37 R CA 1.633 57.572 56.100 -0.269 0.000 0.960 37 R CB -0.412 29.695 30.300 -0.321 0.000 0.856 37 R HN 0.297 nan 8.270 nan 0.000 0.436 38 Y N -0.029 120.273 120.300 0.004 0.000 2.746 38 Y HA 0.365 4.915 4.550 -0.000 0.000 0.312 38 Y C -0.472 175.431 175.900 0.004 0.000 1.117 38 Y CA -0.207 57.896 58.100 0.004 0.000 1.324 38 Y CB 0.446 38.908 38.460 0.003 0.000 1.173 38 Y HN -0.134 nan 8.280 nan 0.000 0.529 39 T N 0.551 115.140 114.554 0.059 0.000 2.779 39 T HA 0.141 4.491 4.350 0.000 0.000 0.280 39 T C -0.169 174.548 174.700 0.028 0.000 0.987 39 T CA -0.795 61.336 62.100 0.051 0.000 0.966 39 T CB 0.543 69.430 68.868 0.032 0.000 0.933 39 T HN 0.285 nan 8.240 nan 0.000 0.442 40 N N 4.010 122.732 118.700 0.037 0.000 2.602 40 N HA 0.194 4.934 4.740 0.000 0.000 0.238 40 N C -0.880 174.640 175.510 0.016 0.000 1.084 40 N CA -0.248 52.816 53.050 0.023 0.000 0.952 40 N CB -0.044 38.462 38.487 0.031 0.000 1.244 40 N HN 0.243 nan 8.380 nan 0.000 0.512 41 K N 1.622 122.026 120.400 0.007 0.000 2.610 41 K HA 0.024 4.344 4.320 0.000 0.000 0.267 41 K C 0.052 176.653 176.600 0.001 0.000 0.943 41 K CA -0.544 55.750 56.287 0.012 0.000 0.862 41 K CB 1.150 33.666 32.500 0.027 0.000 1.376 41 K HN 0.401 nan 8.250 nan 0.000 0.412 42 R N 0.896 121.399 120.500 0.004 0.000 2.189 42 R HA -0.059 4.281 4.340 0.000 0.000 0.223 42 R C 1.467 177.780 176.300 0.022 0.000 1.092 42 R CA 2.185 58.272 56.100 -0.022 0.000 0.989 42 R CB -0.201 30.107 30.300 0.014 0.000 0.876 42 R HN 0.781 nan 8.270 nan 0.000 0.457 43 G N -0.049 108.808 108.800 0.095 0.000 2.443 43 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 43 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 43 G C 1.435 176.407 174.900 0.121 0.000 1.131 43 G CA 0.624 45.825 45.100 0.168 0.000 0.775 43 G HN 0.448 nan 8.290 nan 0.000 0.547 44 A N 0.739 123.590 122.820 0.051 0.000 1.852 44 A HA -0.196 4.124 4.320 0.000 0.000 0.217 44 A C 2.067 179.665 177.584 0.024 0.000 1.215 44 A CA 1.944 53.997 52.037 0.026 0.000 0.641 44 A CB -1.162 17.838 19.000 0.000 0.000 0.838 44 A HN 0.490 nan 8.150 nan 0.000 0.450 45 Y N -0.270 119.907 120.300 -0.206 0.000 1.938 45 Y HA -0.374 4.176 4.550 0.000 0.000 0.253 45 Y C 2.111 177.896 175.900 -0.192 0.000 1.163 45 Y CA 2.606 60.525 58.100 -0.302 0.000 1.086 45 Y CB -1.020 37.075 38.460 -0.608 0.000 0.928 45 Y HN 0.306 nan 8.280 nan 0.000 0.493 46 F N -0.570 119.501 119.950 0.201 0.000 2.043 46 F HA -0.325 4.202 4.527 -0.000 0.000 0.297 46 F C 2.536 178.314 175.800 -0.037 0.000 1.118 46 F CA 1.769 59.798 58.000 0.049 0.000 1.202 46 F CB -1.693 37.389 39.000 0.137 0.000 0.965 46 F HN -0.002 nan 8.300 nan 0.000 0.482 47 V N 0.124 120.149 119.914 0.185 0.000 2.255 47 V HA -0.333 3.787 4.120 0.000 0.000 0.247 47 V C 2.650 178.747 176.094 0.005 0.000 1.051 47 V CA 1.965 64.313 62.300 0.080 0.000 1.018 47 V CB -1.474 30.389 31.823 0.067 0.000 0.641 47 V HN 0.415 nan 8.190 nan 0.000 0.445 48 A N -0.353 122.451 122.820 -0.026 0.000 1.927 48 A HA -0.360 3.960 4.320 0.000 0.000 0.220 48 A C 2.339 179.862 177.584 -0.102 0.000 1.185 48 A CA 2.630 54.627 52.037 -0.067 0.000 0.639 48 A CB -0.605 18.344 19.000 -0.086 0.000 0.820 48 A HN 0.573 nan 8.150 nan 0.000 0.451 49 K N -0.597 119.706 120.400 -0.163 0.000 2.057 49 K HA -0.083 4.237 4.320 0.000 0.000 0.207 49 K C 1.821 178.370 176.600 -0.083 0.000 1.049 49 K CA 1.523 57.703 56.287 -0.180 0.000 0.931 49 K CB -0.295 32.017 32.500 -0.313 0.000 0.714 49 K HN 0.283 nan 8.250 nan 0.000 0.440 50 V N 1.813 121.704 119.914 -0.039 0.000 2.809 50 V HA -0.130 3.990 4.120 0.000 0.000 0.256 50 V C 1.857 177.930 176.094 -0.036 0.000 1.080 50 V CA 1.015 63.301 62.300 -0.023 0.000 1.102 50 V CB -0.292 31.530 31.823 -0.002 0.000 0.705 50 V HN 0.415 nan 8.190 nan 0.000 0.475 51 L N -0.080 121.119 121.223 -0.041 0.000 2.044 51 L HA -0.060 4.280 4.340 0.000 0.000 0.205 51 L C 2.444 179.290 176.870 -0.041 0.000 1.075 51 L CA 2.382 57.196 54.840 -0.043 0.000 0.747 51 L CB -0.857 41.178 42.059 -0.040 0.000 0.903 51 L HN 0.359 nan 8.230 nan 0.000 0.435 52 E N 0.208 120.380 120.200 -0.046 0.000 2.031 52 E HA -0.220 4.130 4.350 0.000 0.000 0.193 52 E C 2.391 178.972 176.600 -0.032 0.000 0.994 52 E CA 1.717 58.092 56.400 -0.040 0.000 0.800 52 E CB -0.418 29.251 29.700 -0.051 0.000 0.752 52 E HN 0.492 nan 8.360 nan 0.000 0.447 53 S N -0.542 115.138 115.700 -0.034 0.000 2.423 53 S HA -0.270 4.200 4.470 0.000 0.000 0.238 53 S C 1.896 176.484 174.600 -0.020 0.000 1.028 53 S CA 1.560 59.747 58.200 -0.022 0.000 1.000 53 S CB -0.313 62.874 63.200 -0.020 0.000 0.797 53 S HN 0.353 nan 8.310 nan 0.000 0.487 54 A N 1.105 123.907 122.820 -0.030 0.000 1.854 54 A HA 0.387 4.707 4.320 0.000 0.000 0.214 54 A C 2.543 180.107 177.584 -0.034 0.000 1.192 54 A CA 1.543 53.556 52.037 -0.039 0.000 0.611 54 A CB -1.483 17.485 19.000 -0.054 0.000 0.832 54 A HN 0.805 nan 8.150 nan 0.000 0.442 55 A N 0.072 122.876 122.820 -0.026 0.000 1.902 55 A HA 0.157 4.477 4.320 0.000 0.000 0.217 55 A C 2.382 179.963 177.584 -0.006 0.000 1.181 55 A CA 1.982 54.009 52.037 -0.017 0.000 0.623 55 A CB -1.073 17.919 19.000 -0.012 0.000 0.818 55 A HN 1.185 nan 8.150 nan 0.000 0.443 56 A N -0.751 122.067 122.820 -0.004 0.000 2.272 56 A HA -0.139 4.181 4.320 0.000 0.000 0.213 56 A C 1.651 179.248 177.584 0.021 0.000 1.183 56 A CA 1.545 53.585 52.037 0.005 0.000 0.719 56 A CB -0.678 18.322 19.000 -0.000 0.000 0.771 56 A HN 0.766 nan 8.150 nan 0.000 0.484 57 N N -1.054 117.661 118.700 0.025 0.000 2.622 57 N HA 0.224 4.964 4.740 0.000 0.000 0.213 57 N C 2.029 177.600 175.510 0.102 0.000 1.037 57 N CA 0.433 53.524 53.050 0.069 0.000 0.999 57 N CB -0.117 38.402 38.487 0.053 0.000 1.342 57 N HN 0.308 nan 8.380 nan 0.000 0.465 58 A N 1.541 124.361 122.820 0.000 0.000 2.067 58 A HA -0.254 4.066 4.320 0.000 0.000 0.218 58 A C 2.186 179.804 177.584 0.057 0.000 1.395 58 A CA 2.215 54.227 52.037 -0.041 0.000 0.821 58 A CB -1.417 17.544 19.000 -0.066 0.000 0.822 58 A HN 0.183 nan 8.150 nan 0.000 0.502 59 V N 0.942 120.871 119.914 0.026 0.000 2.380 59 V HA -0.244 3.876 4.120 0.000 0.000 0.251 59 V C 2.268 178.387 176.094 0.041 0.000 1.063 59 V CA 2.785 65.102 62.300 0.028 0.000 1.055 59 V CB -0.821 31.007 31.823 0.009 0.000 0.657 59 V HN 0.757 nan 8.190 nan 0.000 0.455 60 N N -0.727 118.001 118.700 0.047 0.000 2.446 60 N HA -0.014 4.726 4.740 0.000 0.000 0.179 60 N C 1.410 176.950 175.510 0.049 0.000 1.054 60 N CA 1.300 54.374 53.050 0.040 0.000 0.905 60 N CB 0.012 38.516 38.487 0.028 0.000 0.973 60 N HN 0.707 nan 8.380 nan 0.000 0.448 61 N N -1.841 116.920 118.700 0.102 0.000 2.266 61 N HA 0.061 4.801 4.740 0.000 0.000 0.217 61 N C -0.072 175.423 175.510 -0.026 0.000 1.211 61 N CA 0.033 53.115 53.050 0.054 0.000 0.881 61 N CB 0.497 39.029 38.487 0.075 0.000 1.153 61 N HN 0.151 nan 8.380 nan 0.000 0.489 62 H N 1.120 120.186 119.070 -0.006 0.000 2.581 62 H HA 0.088 4.644 4.556 0.000 0.000 0.275 62 H C -0.872 174.451 175.328 -0.009 0.000 1.126 62 H CA -0.588 55.457 56.048 -0.006 0.000 1.097 62 H CB -0.069 29.690 29.762 -0.005 0.000 1.626 62 H HN 0.175 nan 8.280 nan 0.000 0.565 63 D N 0.673 121.130 120.400 0.095 0.000 4.004 63 D HA -0.269 4.371 4.640 0.000 0.000 0.208 63 D C 0.205 176.530 176.300 0.041 0.000 1.026 63 D CA 0.669 54.698 54.000 0.048 0.000 1.116 63 D CB -0.475 40.338 40.800 0.022 0.000 0.813 63 D HN 0.473 nan 8.370 nan 0.000 0.430 64 M N 1.457 121.071 119.600 0.024 0.000 2.109 64 M HA 0.176 4.656 4.480 0.000 0.000 0.372 64 M C 0.402 176.691 176.300 -0.019 0.000 0.840 64 M CA -0.430 54.871 55.300 0.001 0.000 1.128 64 M CB 0.902 33.502 32.600 -0.001 0.000 2.136 64 M HN 0.463 nan 8.290 nan 0.000 0.723 65 L N 3.416 124.631 121.223 -0.014 0.000 2.794 65 L HA -0.169 4.171 4.340 0.000 0.000 0.613 65 L C 1.019 177.873 176.870 -0.027 0.000 1.002 65 L CA -0.000 54.826 54.840 -0.023 0.000 1.323 65 L CB 0.253 42.290 42.059 -0.036 0.000 1.787 65 L HN 0.580 nan 8.230 nan 0.000 0.859 66 E N 2.416 122.606 120.200 -0.017 0.000 2.516 66 E HA -0.122 4.228 4.350 0.000 0.000 0.199 66 E C 0.299 176.889 176.600 -0.017 0.000 1.069 66 E CA 1.040 57.431 56.400 -0.014 0.000 0.876 66 E CB 0.099 29.795 29.700 -0.006 0.000 0.843 66 E HN 0.730 nan 8.360 nan 0.000 0.530 67 D N 1.045 121.430 120.400 -0.026 0.000 2.328 67 D HA 0.085 4.725 4.640 0.000 0.000 0.221 67 D C 1.076 177.349 176.300 -0.046 0.000 1.072 67 D CA 0.056 54.041 54.000 -0.025 0.000 0.850 67 D CB 0.255 41.041 40.800 -0.023 0.000 0.922 67 D HN 0.346 nan 8.370 nan 0.000 0.516 68 R N -0.191 120.268 120.500 -0.068 0.000 2.507 68 R HA 0.148 4.488 4.340 0.000 0.000 0.230 68 R C 0.377 176.596 176.300 -0.135 0.000 0.897 68 R CA -0.254 55.771 56.100 -0.125 0.000 1.006 68 R CB 0.327 30.524 30.300 -0.173 0.000 1.341 68 R HN 0.003 nan 8.270 nan 0.000 0.604 69 L N -0.072 121.110 121.223 -0.069 0.000 2.418 69 L HA 0.388 4.728 4.340 0.000 0.000 0.265 69 L C 0.175 177.112 176.870 0.111 0.000 1.143 69 L CA -0.620 54.212 54.840 -0.014 0.000 0.809 69 L CB -0.268 41.802 42.059 0.017 0.000 1.124 69 L HN 0.111 nan 8.230 nan 0.000 0.456 70 Y N -1.043 119.242 120.300 -0.025 0.000 3.265 70 Y HA 0.828 5.378 4.550 0.000 0.000 0.285 70 Y C -0.609 175.270 175.900 -0.035 0.000 1.889 70 Y CA -1.596 56.491 58.100 -0.022 0.000 1.021 70 Y CB 1.307 39.763 38.460 -0.007 0.000 1.513 70 Y HN 0.178 nan 8.280 nan 0.000 0.543 71 V N 2.547 122.319 119.914 -0.237 0.000 2.192 71 V HA 0.148 4.268 4.120 0.000 0.000 0.264 71 V C 1.049 176.769 176.094 -0.623 0.000 1.155 71 V CA -0.364 61.733 62.300 -0.339 0.000 1.005 71 V CB 0.267 31.967 31.823 -0.205 0.000 1.201 71 V HN 0.761 nan 8.190 nan 0.000 0.468 72 K N 2.646 122.655 120.400 -0.651 0.000 2.127 72 K HA -0.055 4.265 4.320 0.000 0.000 0.208 72 K C 0.629 177.040 176.600 -0.314 0.000 1.047 72 K CA 1.617 57.589 56.287 -0.526 0.000 0.927 72 K CB 0.145 32.544 32.500 -0.168 0.000 0.716 72 K HN 0.735 nan 8.250 nan 0.000 0.450 73 A N -0.943 121.713 122.820 -0.273 0.000 2.580 73 A HA 0.619 4.939 4.320 0.000 0.000 0.301 73 A C -1.701 175.684 177.584 -0.331 0.000 1.054 73 A CA -0.369 51.523 52.037 -0.241 0.000 0.751 73 A CB 1.169 20.058 19.000 -0.185 0.000 1.275 73 A HN 0.227 nan 8.150 nan 0.000 0.403 74 A N 1.046 123.678 122.820 -0.315 0.000 2.556 74 A HA 1.073 5.393 4.320 0.000 0.000 0.294 74 A C -0.968 176.478 177.584 -0.229 0.000 1.091 74 A CA -0.164 51.654 52.037 -0.366 0.000 0.704 74 A CB 1.165 20.055 19.000 -0.184 0.000 1.300 74 A HN 2.257 nan 8.150 nan 0.000 0.406 75 Y N -2.299 117.989 120.300 -0.021 0.000 2.687 75 Y HA 0.624 5.174 4.550 -0.000 0.000 0.338 75 Y C -1.534 174.363 175.900 -0.004 0.000 1.189 75 Y CA -1.355 56.737 58.100 -0.013 0.000 1.097 75 Y CB 1.104 39.556 38.460 -0.015 0.000 1.342 75 Y HN 0.932 nan 8.280 nan 0.000 0.461 76 V N 2.694 122.756 119.914 0.246 0.000 2.531 76 V HA 0.516 4.636 4.120 0.000 0.000 0.301 76 V C -1.448 174.674 176.094 0.047 0.000 1.034 76 V CA -0.205 62.182 62.300 0.146 0.000 0.865 76 V CB 1.543 33.421 31.823 0.092 0.000 0.995 76 V HN 0.855 nan 8.190 nan 0.000 0.424 77 D N 4.301 124.717 120.400 0.027 0.000 2.198 77 D HA 0.340 4.980 4.640 0.000 0.000 0.247 77 D C -0.480 175.753 176.300 -0.112 0.000 1.010 77 D CA -0.281 53.691 54.000 -0.047 0.000 0.880 77 D CB 2.336 43.105 40.800 -0.051 0.000 1.209 77 D HN 0.692 nan 8.370 nan 0.000 0.451 78 E N 0.248 120.358 120.200 -0.150 0.000 2.290 78 E HA 0.394 4.744 4.350 0.000 0.000 0.277 78 E C 0.393 176.764 176.600 -0.383 0.000 1.035 78 E CA -0.389 55.885 56.400 -0.210 0.000 0.873 78 E CB 0.887 30.514 29.700 -0.121 0.000 1.029 78 E HN 0.508 nan 8.360 nan 0.000 0.419 79 G N 4.496 112.983 108.800 -0.521 0.000 2.531 79 G HA2 0.202 4.162 3.960 0.000 0.000 0.253 79 G HA3 0.202 4.162 3.960 0.000 0.000 0.253 79 G C -1.795 173.002 174.900 -0.172 0.000 1.439 79 G CA -0.574 44.166 45.100 -0.600 0.000 1.056 79 G HN 0.468 nan 8.290 nan 0.000 0.555 80 P HA 0.368 nan 4.420 nan 0.000 0.262 80 P C -0.348 176.948 177.300 -0.007 0.000 1.339 80 P CA 1.012 64.122 63.100 0.017 0.000 0.706 80 P CB 0.416 32.156 31.700 0.067 0.000 1.424 81 A N -1.577 121.246 122.820 0.004 0.000 2.580 81 A HA 0.479 4.799 4.320 0.000 0.000 0.301 81 A C -1.308 176.274 177.584 -0.003 0.000 1.054 81 A CA -0.612 51.423 52.037 -0.005 0.000 0.751 81 A CB -0.103 18.890 19.000 -0.012 0.000 1.275 81 A HN 0.250 nan 8.150 nan 0.000 0.403 82 L N 2.864 124.084 121.223 -0.004 0.000 2.282 82 L HA 0.307 4.647 4.340 0.000 0.000 0.287 82 L C 0.154 177.021 176.870 -0.006 0.000 1.075 82 L CA -0.235 54.601 54.840 -0.007 0.000 0.839 82 L CB 0.829 42.884 42.059 -0.007 0.000 1.219 82 L HN 0.649 nan 8.230 nan 0.000 0.434 83 K N 4.302 124.698 120.400 -0.006 0.000 2.276 83 K HA 0.464 4.784 4.320 0.000 0.000 0.283 83 K C -0.393 176.204 176.600 -0.005 0.000 1.044 83 K CA -0.626 55.658 56.287 -0.005 0.000 0.944 83 K CB 0.916 33.413 32.500 -0.005 0.000 1.012 83 K HN 0.333 nan 8.250 nan 0.000 0.472 84 R N 1.261 121.759 120.500 -0.004 0.000 2.837 84 R HA 0.393 4.733 4.340 0.000 0.000 0.271 84 R C -1.052 175.247 176.300 -0.002 0.000 0.993 84 R CA -1.070 55.028 56.100 -0.003 0.000 0.931 84 R CB 1.791 32.090 30.300 -0.002 0.000 1.206 84 R HN 0.296 nan 8.270 nan 0.000 0.474 85 V N 3.316 123.229 119.914 -0.002 0.000 2.320 85 V HA 0.189 4.309 4.120 0.000 0.000 0.265 85 V C -0.176 175.918 176.094 -0.001 0.000 1.048 85 V CA -0.666 61.633 62.300 -0.002 0.000 0.865 85 V CB 0.877 32.699 31.823 -0.002 0.000 1.043 85 V HN 0.401 nan 8.190 nan 0.000 0.474 86 L N 10.017 131.240 121.223 -0.001 0.000 2.261 86 L HA 0.578 4.918 4.340 0.000 0.000 0.289 86 L C -1.966 174.904 176.870 -0.000 0.000 1.059 86 L CA -1.814 53.026 54.840 -0.000 0.000 0.816 86 L CB 0.943 43.002 42.059 0.000 0.000 1.191 86 L HN 0.342 nan 8.230 nan 0.000 0.431 87 P HA 0.185 nan 4.420 nan 0.000 0.269 87 P C -0.788 176.512 177.300 -0.000 0.000 1.209 87 P CA -0.246 62.854 63.100 -0.001 0.000 0.776 87 P CB 1.299 32.998 31.700 -0.000 0.000 0.876 88 R N 1.192 121.692 120.500 -0.000 0.000 3.151 88 R HA 0.763 5.103 4.340 0.000 0.000 0.231 88 R C -0.596 175.704 176.300 -0.000 0.000 1.511 88 R CA -1.104 54.996 56.100 -0.000 0.000 1.047 88 R CB 0.432 30.732 30.300 -0.000 0.000 1.565 88 R HN 0.535 nan 8.270 nan 0.000 0.513 89 A N 0.790 123.610 122.820 -0.000 0.000 2.309 89 A HA 0.493 4.813 4.320 0.000 0.000 0.298 89 A C -0.375 177.209 177.584 -0.000 0.000 1.165 89 A CA -0.076 51.961 52.037 -0.000 0.000 0.821 89 A CB 0.289 19.289 19.000 -0.000 0.000 1.102 89 A HN 0.703 nan 8.150 nan 0.000 0.500 90 R N 0.938 121.438 120.500 -0.000 0.000 3.908 90 R HA -0.180 4.160 4.340 0.000 0.000 0.381 90 R C 0.870 177.170 176.300 -0.000 0.000 1.135 90 R CA 0.960 57.060 56.100 -0.000 0.000 0.990 90 R CB -2.210 28.090 30.300 -0.000 0.000 1.557 90 R HN 2.531 nan 8.270 nan 0.000 0.535 91 G N 0.655 109.454 108.800 -0.001 0.000 2.225 91 G HA2 -0.376 3.584 3.960 0.000 0.000 0.264 91 G HA3 -0.376 3.584 3.960 0.000 0.000 0.264 91 G C 0.666 175.565 174.900 -0.001 0.000 1.060 91 G CA 0.852 45.952 45.100 -0.001 0.000 0.833 91 G HN 0.491 nan 8.290 nan 0.000 0.498 92 R N 0.578 121.077 120.500 -0.001 0.000 2.052 92 R HA 0.470 4.810 4.340 0.000 0.000 0.224 92 R C 1.598 177.897 176.300 -0.001 0.000 1.165 92 R CA 1.435 57.535 56.100 -0.001 0.000 0.939 92 R CB -0.280 30.019 30.300 -0.001 0.000 0.834 92 R HN 1.929 nan 8.270 nan 0.000 0.435 93 A N 1.858 124.678 122.820 -0.001 0.000 2.202 93 A HA -0.155 4.165 4.320 0.000 0.000 0.597 93 A C -1.151 176.433 177.584 -0.001 0.000 0.318 93 A CA 0.849 52.886 52.037 -0.001 0.000 0.265 93 A CB -1.120 17.880 19.000 -0.001 0.000 3.467 93 A HN 0.633 nan 8.150 nan 0.000 0.477 94 D N 0.517 120.916 120.400 -0.001 0.000 2.592 94 D HA 0.719 5.359 4.640 0.000 0.000 0.259 94 D C 0.763 177.062 176.300 -0.002 0.000 1.144 94 D CA 0.007 54.006 54.000 -0.001 0.000 1.080 94 D CB 0.598 41.397 40.800 -0.001 0.000 1.225 94 D HN 1.037 nan 8.370 nan 0.000 0.619 95 I N -0.716 119.853 120.570 -0.002 0.000 2.479 95 I HA 0.354 4.524 4.170 0.000 0.000 0.279 95 I C -0.551 175.564 176.117 -0.002 0.000 1.102 95 I CA -0.787 60.512 61.300 -0.002 0.000 1.196 95 I CB 0.502 38.501 38.000 -0.003 0.000 1.427 95 I HN 0.162 nan 8.210 nan 0.000 0.503 96 I N 6.036 126.605 120.570 -0.002 0.000 2.618 96 I HA 0.138 4.308 4.170 0.000 0.000 0.284 96 I C 0.013 176.129 176.117 -0.002 0.000 1.146 96 I CA 0.297 61.597 61.300 -0.001 0.000 1.425 96 I CB 0.784 38.783 38.000 -0.000 0.000 1.383 96 I HN 0.746 nan 8.210 nan 0.000 0.562 97 K N 7.876 128.274 120.400 -0.002 0.000 2.367 97 K HA 0.427 4.747 4.320 0.000 0.000 0.263 97 K C -0.766 175.832 176.600 -0.003 0.000 1.000 97 K CA -0.794 55.491 56.287 -0.004 0.000 0.891 97 K CB 1.266 33.763 32.500 -0.005 0.000 1.117 97 K HN 0.417 nan 8.250 nan 0.000 0.443 98 K N 3.554 123.953 120.400 -0.002 0.000 2.349 98 K HA 0.146 4.466 4.320 0.000 0.000 0.288 98 K C 0.054 176.651 176.600 -0.004 0.000 1.058 98 K CA -0.548 55.739 56.287 -0.001 0.000 0.953 98 K CB 0.658 33.159 32.500 0.001 0.000 0.997 98 K HN 0.434 nan 8.250 nan 0.000 0.477 99 R N 1.056 121.552 120.500 -0.006 0.000 2.649 99 R HA 0.236 4.576 4.340 0.000 0.000 0.270 99 R C 0.466 176.755 176.300 -0.019 0.000 1.105 99 R CA -0.183 55.908 56.100 -0.015 0.000 1.193 99 R CB 0.949 31.238 30.300 -0.017 0.000 1.120 99 R HN 0.536 nan 8.270 nan 0.000 0.561 100 T N -0.817 113.716 114.554 -0.035 0.000 2.896 100 T HA 0.488 4.838 4.350 0.000 0.000 0.297 100 T C -0.953 173.687 174.700 -0.100 0.000 1.108 100 T CA -0.392 61.683 62.100 -0.041 0.000 1.004 100 T CB 1.390 70.265 68.868 0.012 0.000 1.159 100 T HN 0.496 nan 8.240 nan 0.000 0.499 101 S N 0.878 116.519 115.700 -0.100 0.000 2.671 101 S HA 0.599 5.069 4.470 0.000 0.000 0.299 101 S C -1.469 173.100 174.600 -0.052 0.000 1.116 101 S CA -0.721 57.410 58.200 -0.115 0.000 0.912 101 S CB 1.208 64.376 63.200 -0.054 0.000 1.130 101 S HN 0.781 nan 8.310 nan 0.000 0.501 102 H N 0.504 119.513 119.070 -0.102 0.000 3.092 102 H HA 0.422 4.978 4.556 0.000 0.000 0.308 102 H C -1.030 174.281 175.328 -0.028 0.000 1.047 102 H CA -0.412 55.566 56.048 -0.117 0.000 1.466 102 H CB 0.687 30.361 29.762 -0.146 0.000 1.597 102 H HN 0.333 nan 8.280 nan 0.000 0.512 103 I N 3.104 123.729 120.570 0.092 0.000 2.385 103 I HA 0.244 4.414 4.170 0.000 0.000 0.294 103 I C -0.017 176.141 176.117 0.070 0.000 0.988 103 I CA -0.253 61.101 61.300 0.089 0.000 1.265 103 I CB 1.689 39.727 38.000 0.064 0.000 1.388 103 I HN 0.453 nan 8.210 nan 0.000 0.480 104 T N 5.389 119.996 114.554 0.088 0.000 2.848 104 T HA 0.618 4.968 4.350 0.000 0.000 0.285 104 T C -0.499 174.086 174.700 -0.192 0.000 0.995 104 T CA -0.567 61.523 62.100 -0.016 0.000 0.970 104 T CB 2.159 71.098 68.868 0.119 0.000 0.976 104 T HN 0.247 nan 8.240 nan 0.000 0.441 105 V N 3.854 123.664 119.914 -0.175 0.000 2.760 105 V HA 0.696 4.816 4.120 0.000 0.000 0.309 105 V C -0.536 175.447 176.094 -0.186 0.000 1.077 105 V CA -1.103 61.082 62.300 -0.192 0.000 0.910 105 V CB 1.739 33.495 31.823 -0.112 0.000 1.008 105 V HN 0.978 nan 8.190 nan 0.000 0.424 106 I N 2.928 123.372 120.570 -0.209 0.000 2.534 106 I HA 0.698 4.868 4.170 0.000 0.000 0.288 106 I C -1.369 174.668 176.117 -0.133 0.000 1.077 106 I CA -0.622 60.580 61.300 -0.164 0.000 1.051 106 I CB 1.768 39.665 38.000 -0.172 0.000 1.234 106 I HN 0.295 nan 8.210 nan 0.000 0.425 107 L N 5.178 126.353 121.223 -0.081 0.000 2.416 107 L HA 0.926 5.266 4.340 0.000 0.000 0.263 107 L C 0.564 177.476 176.870 0.069 0.000 1.065 107 L CA -0.654 54.188 54.840 0.004 0.000 0.798 107 L CB 0.880 42.946 42.059 0.011 0.000 1.267 107 L HN 0.974 nan 8.230 nan 0.000 0.467 108 G N -0.273 108.665 108.800 0.230 0.000 2.374 108 G HA2 0.156 4.116 3.960 0.000 0.000 0.298 108 G HA3 0.156 4.116 3.960 0.000 0.000 0.298 108 G C -0.785 174.155 174.900 0.066 0.000 2.674 108 G CA -0.721 44.490 45.100 0.185 0.000 0.775 108 G HN 0.540 nan 8.290 nan 0.000 0.437 109 E N 1.049 121.214 120.200 -0.059 0.000 3.595 109 E HA -0.209 4.141 4.350 0.000 0.000 0.289 109 E C 1.353 177.761 176.600 -0.320 0.000 0.821 109 E CA 0.577 56.867 56.400 -0.184 0.000 0.990 109 E CB 1.009 30.631 29.700 -0.130 0.000 0.947 109 E HN 0.476 nan 8.360 nan 0.000 0.547 110 K N 3.173 123.307 120.400 -0.444 0.000 1.978 110 K HA -0.145 4.175 4.320 0.000 0.000 0.214 110 K C 0.689 177.245 176.600 -0.074 0.000 1.049 110 K CA 1.978 58.035 56.287 -0.384 0.000 0.939 110 K CB 0.125 32.536 32.500 -0.149 0.000 0.721 110 K HN 0.711 nan 8.250 nan 0.000 0.441 111 H N -4.299 114.676 119.070 -0.160 0.000 3.079 111 H HA 0.448 5.004 4.556 -0.000 0.000 0.356 111 H C -0.515 174.773 175.328 -0.067 0.000 1.221 111 H CA -0.635 55.356 56.048 -0.095 0.000 1.185 111 H CB 1.067 30.783 29.762 -0.077 0.000 1.882 111 H HN 0.186 nan 8.280 nan 0.000 0.543 112 G N 2.193 110.981 108.800 -0.021 0.000 4.912 112 G HA2 0.340 4.300 3.960 0.000 0.000 0.307 112 G HA3 0.340 4.300 3.960 0.000 0.000 0.307 112 G C -0.296 174.615 174.900 0.018 0.000 1.381 112 G CA -0.653 44.419 45.100 -0.047 0.000 1.057 112 G HN 0.648 nan 8.290 nan 0.000 0.593 113 K N 0.000 120.452 120.400 0.086 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.333 56.287 0.076 0.000 0.838 113 K CB 0.000 32.547 32.500 0.079 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543