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 3oh5_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 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 E N 3.262 123.410 120.200 -0.087 0.000 2.392 2 E HA 0.953 5.303 4.350 -0.000 0.000 0.269 2 E C -1.580 174.877 176.600 -0.238 0.000 0.924 2 E CA -1.378 54.946 56.400 -0.127 0.000 0.784 2 E CB 2.408 32.047 29.700 -0.102 0.000 1.292 2 E HN 0.872 nan 8.360 nan 0.000 0.447 3 A N 1.367 124.045 122.820 -0.237 0.000 2.455 3 A HA 0.567 4.887 4.320 -0.000 0.000 0.300 3 A C -0.944 176.528 177.584 -0.187 0.000 1.040 3 A CA -0.864 50.986 52.037 -0.312 0.000 0.697 3 A CB 1.422 20.228 19.000 -0.324 0.000 1.265 3 A HN 0.707 nan 8.150 nan 0.000 0.407 4 K N 0.651 120.959 120.400 -0.153 0.000 2.313 4 K HA 0.912 5.232 4.320 -0.000 0.000 0.235 4 K C 0.157 176.703 176.600 -0.092 0.000 1.035 4 K CA -0.146 56.069 56.287 -0.120 0.000 0.868 4 K CB 2.155 34.593 32.500 -0.103 0.000 1.232 4 K HN 0.761 nan 8.250 nan 0.000 0.459 5 A N 0.996 123.753 122.820 -0.105 0.000 1.878 5 A HA 0.375 4.695 4.320 -0.000 0.000 0.201 5 A C -0.202 177.327 177.584 -0.091 0.000 1.831 5 A CA 0.113 52.100 52.037 -0.085 0.000 1.050 5 A CB -0.380 18.570 19.000 -0.083 0.000 1.063 5 A HN 0.860 nan 8.150 nan 0.000 0.588 6 I N -0.558 119.937 120.570 -0.125 0.000 8.444 6 I HA -0.143 4.027 4.170 -0.000 0.000 0.126 6 I C 0.034 176.092 176.117 -0.098 0.000 1.836 6 I CA 0.182 61.408 61.300 -0.123 0.000 2.074 6 I CB -1.620 36.308 38.000 -0.121 0.000 3.795 6 I HN 0.568 nan 8.210 nan 0.000 0.181 7 A N 7.593 130.361 122.820 -0.086 0.000 2.274 7 A HA 0.755 5.075 4.320 -0.000 0.000 0.309 7 A C 0.286 177.815 177.584 -0.091 0.000 1.226 7 A CA -0.565 51.432 52.037 -0.066 0.000 0.853 7 A CB 0.754 19.727 19.000 -0.044 0.000 1.146 7 A HN 0.647 nan 8.150 nan 0.000 0.518 8 R N 1.557 121.987 120.500 -0.116 0.000 2.393 8 R HA 0.451 4.791 4.340 -0.000 0.000 0.310 8 R C -1.194 175.107 176.300 0.002 0.000 0.968 8 R CA -0.559 55.374 56.100 -0.278 0.000 0.867 8 R CB 0.756 30.687 30.300 -0.615 0.000 1.124 8 R HN 0.818 nan 8.270 nan 0.000 0.450 9 Y N -0.403 120.128 120.300 0.384 0.000 3.457 9 Y HA -0.264 4.286 4.550 0.000 0.000 0.215 9 Y C 1.055 176.938 175.900 -0.027 0.000 1.435 9 Y CA -0.193 57.980 58.100 0.122 0.000 1.569 9 Y CB -2.200 36.316 38.460 0.093 0.000 1.518 9 Y HN 0.427 nan 8.280 nan 0.000 0.580 10 V N -0.358 119.541 119.914 -0.024 0.000 2.548 10 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 10 V C 1.982 177.910 176.094 -0.276 0.000 1.055 10 V CA 1.994 64.145 62.300 -0.247 0.000 1.065 10 V CB -0.189 31.379 31.823 -0.424 0.000 0.681 10 V HN 0.677 nan 8.190 nan 0.000 0.462 11 R N -0.435 119.981 120.500 -0.140 0.000 3.515 11 R HA -0.118 4.222 4.340 -0.000 0.000 0.292 11 R C -0.698 175.568 176.300 -0.056 0.000 1.148 11 R CA 0.483 56.540 56.100 -0.072 0.000 0.786 11 R CB -1.605 28.675 30.300 -0.033 0.000 1.327 11 R HN 0.556 nan 8.270 nan 0.000 0.454 12 I N -0.501 120.028 120.570 -0.070 0.000 2.957 12 I HA 0.406 4.576 4.170 -0.000 0.000 0.310 12 I C 0.046 176.168 176.117 0.008 0.000 1.063 12 I CA -0.660 60.662 61.300 0.036 0.000 1.033 12 I CB 2.156 40.241 38.000 0.142 0.000 1.230 12 I HN 0.159 nan 8.210 nan 0.000 0.447 13 S N 5.032 120.748 115.700 0.028 0.000 2.513 13 S HA 0.388 4.858 4.470 -0.000 0.000 0.276 13 S C -1.846 172.762 174.600 0.013 0.000 1.254 13 S CA -1.259 56.947 58.200 0.009 0.000 1.053 13 S CB 1.325 64.534 63.200 0.014 0.000 0.958 13 S HN 0.441 nan 8.310 nan 0.000 0.491 14 P HA -0.192 nan 4.420 nan 0.000 0.218 14 P C 1.501 178.812 177.300 0.019 0.000 1.165 14 P CA 1.544 64.646 63.100 0.003 0.000 0.922 14 P CB 0.033 31.727 31.700 -0.011 0.000 0.794 15 R N -0.442 120.067 120.500 0.015 0.000 2.119 15 R HA -0.204 4.136 4.340 -0.000 0.000 0.246 15 R C 2.213 178.530 176.300 0.028 0.000 1.146 15 R CA 1.921 58.032 56.100 0.020 0.000 0.962 15 R CB -0.331 29.978 30.300 0.015 0.000 0.863 15 R HN 0.172 nan 8.270 nan 0.000 0.442 16 K N -0.655 119.765 120.400 0.034 0.000 2.025 16 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 16 K C 1.928 178.563 176.600 0.058 0.000 1.049 16 K CA 1.399 57.713 56.287 0.045 0.000 0.933 16 K CB 0.113 32.644 32.500 0.051 0.000 0.714 16 K HN 0.013 nan 8.250 nan 0.000 0.438 17 V N 0.679 120.633 119.914 0.066 0.000 2.407 17 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 17 V C 1.997 178.127 176.094 0.060 0.000 1.041 17 V CA 1.290 63.639 62.300 0.081 0.000 1.040 17 V CB -0.561 31.316 31.823 0.089 0.000 0.671 17 V HN 0.204 nan 8.190 nan 0.000 0.455 18 R N -0.121 120.408 120.500 0.048 0.000 2.140 18 R HA -0.246 4.094 4.340 -0.000 0.000 0.250 18 R C 2.229 178.554 176.300 0.042 0.000 1.150 18 R CA 1.796 57.923 56.100 0.045 0.000 0.966 18 R CB -0.764 29.559 30.300 0.040 0.000 0.869 18 R HN 0.308 nan 8.270 nan 0.000 0.445 19 L N 0.140 121.387 121.223 0.040 0.000 2.043 19 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 19 L C 2.380 179.272 176.870 0.037 0.000 1.075 19 L CA 1.696 56.557 54.840 0.036 0.000 0.752 19 L CB -0.617 41.463 42.059 0.034 0.000 0.891 19 L HN 0.198 nan 8.230 nan 0.000 0.432 20 V N -2.974 116.965 119.914 0.042 0.000 2.725 20 V HA -0.064 4.056 4.120 -0.000 0.000 0.247 20 V C 2.206 178.320 176.094 0.034 0.000 1.058 20 V CA 1.165 63.488 62.300 0.040 0.000 1.080 20 V CB 0.029 31.880 31.823 0.045 0.000 0.713 20 V HN 0.121 nan 8.190 nan 0.000 0.465 21 V N 1.472 121.407 119.914 0.035 0.000 2.380 21 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 21 V C 2.485 178.594 176.094 0.025 0.000 1.063 21 V CA 2.648 64.963 62.300 0.024 0.000 1.055 21 V CB -1.023 30.814 31.823 0.024 0.000 0.657 21 V HN 0.582 nan 8.190 nan 0.000 0.455 22 D N -0.286 120.133 120.400 0.032 0.000 2.221 22 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 22 D C 1.876 178.193 176.300 0.029 0.000 0.982 22 D CA 0.777 54.797 54.000 0.032 0.000 0.857 22 D CB -0.238 40.581 40.800 0.032 0.000 0.934 22 D HN 0.245 nan 8.370 nan 0.000 0.475 23 L N 0.597 121.837 121.223 0.029 0.000 2.201 23 L HA -0.018 4.322 4.340 -0.000 0.000 0.212 23 L C 1.893 178.780 176.870 0.028 0.000 1.105 23 L CA 1.248 56.106 54.840 0.029 0.000 0.775 23 L CB -0.460 41.617 42.059 0.031 0.000 0.913 23 L HN 0.197 nan 8.230 nan 0.000 0.440 24 I N -4.255 116.329 120.570 0.023 0.000 4.154 24 I HA 0.210 4.380 4.170 -0.000 0.000 0.334 24 I C 1.062 177.190 176.117 0.018 0.000 1.371 24 I CA -0.461 60.852 61.300 0.021 0.000 1.110 24 I CB -0.084 37.922 38.000 0.009 0.000 1.085 24 I HN -0.086 nan 8.210 nan 0.000 0.398 25 R N 2.716 123.227 120.500 0.019 0.000 2.446 25 R HA 0.277 4.617 4.340 -0.000 0.000 0.325 25 R C 0.917 177.239 176.300 0.037 0.000 0.997 25 R CA 1.264 57.374 56.100 0.016 0.000 1.010 25 R CB -0.183 30.132 30.300 0.025 0.000 0.946 25 R HN 0.641 nan 8.270 nan 0.000 0.422 26 G N 3.461 112.286 108.800 0.041 0.000 2.130 26 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 26 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 26 G C -0.450 174.550 174.900 0.166 0.000 0.999 26 G CA -0.055 45.117 45.100 0.122 0.000 0.686 26 G HN 0.567 nan 8.290 nan 0.000 0.515 27 K N 0.512 120.987 120.400 0.126 0.000 2.185 27 K HA 0.676 4.996 4.320 -0.000 0.000 0.240 27 K C 0.905 177.600 176.600 0.158 0.000 0.983 27 K CA -0.092 56.267 56.287 0.119 0.000 0.873 27 K CB 1.467 34.010 32.500 0.072 0.000 1.118 27 K HN 0.545 nan 8.250 nan 0.000 0.441 28 S N 0.514 116.290 115.700 0.126 0.000 2.568 28 S HA -0.049 4.421 4.470 -0.000 0.000 0.282 28 S C 1.198 175.853 174.600 0.093 0.000 1.338 28 S CA -0.594 57.681 58.200 0.125 0.000 1.045 28 S CB 0.421 63.667 63.200 0.077 0.000 0.873 28 S HN 0.649 nan 8.310 nan 0.000 0.516 29 L N 1.519 122.793 121.223 0.085 0.000 2.129 29 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 29 L C 2.328 179.219 176.870 0.036 0.000 1.087 29 L CA 2.198 57.065 54.840 0.045 0.000 0.757 29 L CB -1.236 40.843 42.059 0.032 0.000 0.896 29 L HN 1.012 nan 8.230 nan 0.000 0.434 30 E N -0.434 119.791 120.200 0.042 0.000 2.001 30 E HA -0.302 4.048 4.350 -0.000 0.000 0.195 30 E C 2.126 178.750 176.600 0.040 0.000 1.002 30 E CA 1.572 57.993 56.400 0.036 0.000 0.819 30 E CB -0.246 29.476 29.700 0.036 0.000 0.769 30 E HN 0.644 nan 8.360 nan 0.000 0.454 31 E N -0.176 120.051 120.200 0.045 0.000 2.086 31 E HA -0.308 4.042 4.350 -0.000 0.000 0.200 31 E C 1.924 178.551 176.600 0.044 0.000 1.012 31 E CA 1.296 57.723 56.400 0.045 0.000 0.812 31 E CB -0.195 29.533 29.700 0.047 0.000 0.743 31 E HN 0.350 nan 8.360 nan 0.000 0.453 32 A N 1.135 123.979 122.820 0.040 0.000 1.884 32 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 32 A C 2.104 179.702 177.584 0.023 0.000 1.197 32 A CA 2.165 54.219 52.037 0.028 0.000 0.637 32 A CB -0.617 18.393 19.000 0.017 0.000 0.827 32 A HN 0.240 nan 8.150 nan 0.000 0.450 33 R N -0.549 119.964 120.500 0.020 0.000 2.062 33 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 33 R C 2.157 178.475 176.300 0.032 0.000 1.136 33 R CA 1.468 57.575 56.100 0.011 0.000 0.948 33 R CB -0.652 29.651 30.300 0.006 0.000 0.845 33 R HN 0.687 nan 8.270 nan 0.000 0.430 34 N N 0.798 119.534 118.700 0.061 0.000 2.021 34 N HA -0.211 4.529 4.740 -0.000 0.000 0.198 34 N C 1.904 177.499 175.510 0.141 0.000 1.041 34 N CA 1.618 54.737 53.050 0.116 0.000 0.862 34 N CB -0.221 38.324 38.487 0.096 0.000 1.048 34 N HN 0.117 nan 8.380 nan 0.000 0.427 35 I N 0.970 121.595 120.570 0.091 0.000 2.091 35 I HA -0.323 3.847 4.170 -0.000 0.000 0.239 35 I C 2.089 178.253 176.117 0.077 0.000 1.061 35 I CA 1.292 62.644 61.300 0.085 0.000 1.317 35 I CB -0.442 37.591 38.000 0.055 0.000 1.031 35 I HN 0.165 nan 8.210 nan 0.000 0.401 36 L N 0.162 121.408 121.223 0.038 0.000 2.043 36 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 36 L C 2.699 179.554 176.870 -0.025 0.000 1.075 36 L CA 1.456 56.301 54.840 0.007 0.000 0.752 36 L CB -0.654 41.396 42.059 -0.015 0.000 0.891 36 L HN 0.196 nan 8.230 nan 0.000 0.432 37 R N -0.007 120.463 120.500 -0.050 0.000 2.134 37 R HA -0.233 4.107 4.340 -0.000 0.000 0.248 37 R C 0.850 176.923 176.300 -0.378 0.000 1.143 37 R CA 1.927 57.891 56.100 -0.227 0.000 0.957 37 R CB -0.341 29.822 30.300 -0.228 0.000 0.867 37 R HN 0.404 nan 8.270 nan 0.000 0.441 38 Y N -0.581 119.721 120.300 0.003 0.000 2.736 38 Y HA 0.338 4.888 4.550 -0.000 0.000 0.293 38 Y C -0.554 175.349 175.900 0.005 0.000 1.062 38 Y CA -0.484 57.618 58.100 0.004 0.000 1.247 38 Y CB 0.839 39.301 38.460 0.004 0.000 1.200 38 Y HN -0.137 nan 8.280 nan 0.000 0.552 39 T N 0.685 115.289 114.554 0.083 0.000 2.743 39 T HA 0.066 4.416 4.350 -0.000 0.000 0.292 39 T C 0.023 174.746 174.700 0.037 0.000 0.972 39 T CA -0.657 61.480 62.100 0.061 0.000 0.967 39 T CB 0.366 69.260 68.868 0.043 0.000 0.926 39 T HN 0.135 nan 8.240 nan 0.000 0.459 40 N N 4.567 123.292 118.700 0.041 0.000 2.739 40 N HA 0.113 4.853 4.740 -0.000 0.000 0.266 40 N C -0.786 174.734 175.510 0.018 0.000 1.168 40 N CA 0.011 53.076 53.050 0.026 0.000 1.055 40 N CB -0.199 38.306 38.487 0.030 0.000 1.393 40 N HN 0.381 nan 8.380 nan 0.000 0.514 41 K N 1.598 122.004 120.400 0.010 0.000 2.583 41 K HA 0.072 4.392 4.320 -0.000 0.000 0.260 41 K C 0.480 177.079 176.600 -0.001 0.000 0.931 41 K CA -0.546 55.748 56.287 0.012 0.000 0.849 41 K CB 1.391 33.908 32.500 0.027 0.000 1.347 41 K HN 0.322 nan 8.250 nan 0.000 0.425 42 R N 1.221 121.718 120.500 -0.005 0.000 2.117 42 R HA -0.148 4.192 4.340 -0.000 0.000 0.243 42 R C 1.595 177.879 176.300 -0.026 0.000 1.143 42 R CA 2.554 58.628 56.100 -0.043 0.000 0.968 42 R CB -0.367 29.931 30.300 -0.003 0.000 0.863 42 R HN 0.826 nan 8.270 nan 0.000 0.444 43 G N -0.308 108.535 108.800 0.071 0.000 2.448 43 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 43 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 43 G C 1.460 176.422 174.900 0.103 0.000 1.127 43 G CA 0.685 45.879 45.100 0.157 0.000 0.766 43 G HN 0.502 nan 8.290 nan 0.000 0.552 44 A N 0.761 123.607 122.820 0.043 0.000 1.863 44 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 44 A C 2.053 179.639 177.584 0.005 0.000 1.233 44 A CA 2.019 54.067 52.037 0.020 0.000 0.655 44 A CB -1.214 17.787 19.000 0.002 0.000 0.839 44 A HN 0.524 nan 8.150 nan 0.000 0.454 45 Y N -0.315 119.876 120.300 -0.181 0.000 1.929 45 Y HA -0.389 4.161 4.550 0.000 0.000 0.247 45 Y C 2.086 177.886 175.900 -0.167 0.000 1.176 45 Y CA 2.633 60.579 58.100 -0.257 0.000 1.075 45 Y CB -1.029 37.120 38.460 -0.519 0.000 0.907 45 Y HN 0.313 nan 8.280 nan 0.000 0.499 46 F N -0.560 119.511 119.950 0.201 0.000 2.027 46 F HA -0.329 4.198 4.527 -0.000 0.000 0.297 46 F C 2.552 178.314 175.800 -0.064 0.000 1.129 46 F CA 1.789 59.821 58.000 0.053 0.000 1.195 46 F CB -1.729 37.350 39.000 0.133 0.000 0.960 46 F HN -0.002 nan 8.300 nan 0.000 0.485 47 V N 0.177 120.188 119.914 0.161 0.000 2.252 47 V HA -0.366 3.754 4.120 -0.000 0.000 0.249 47 V C 2.617 178.702 176.094 -0.015 0.000 1.056 47 V CA 2.030 64.364 62.300 0.057 0.000 1.022 47 V CB -1.526 30.323 31.823 0.044 0.000 0.641 47 V HN 0.444 nan 8.190 nan 0.000 0.445 48 A N -0.035 122.758 122.820 -0.046 0.000 1.859 48 A HA -0.392 3.928 4.320 -0.000 0.000 0.218 48 A C 2.305 179.821 177.584 -0.114 0.000 1.209 48 A CA 2.855 54.842 52.037 -0.083 0.000 0.639 48 A CB -0.806 18.129 19.000 -0.108 0.000 0.835 48 A HN 0.577 nan 8.150 nan 0.000 0.450 49 K N -0.503 119.781 120.400 -0.193 0.000 2.107 49 K HA -0.202 4.118 4.320 -0.000 0.000 0.211 49 K C 1.842 178.383 176.600 -0.098 0.000 1.049 49 K CA 2.303 58.471 56.287 -0.199 0.000 0.927 49 K CB -0.426 31.875 32.500 -0.331 0.000 0.714 49 K HN 0.541 nan 8.250 nan 0.000 0.452 50 V N 0.053 119.931 119.914 -0.061 0.000 2.719 50 V HA -0.092 4.028 4.120 -0.000 0.000 0.252 50 V C 1.962 178.019 176.094 -0.062 0.000 1.065 50 V CA 1.027 63.296 62.300 -0.052 0.000 1.086 50 V CB -0.255 31.541 31.823 -0.044 0.000 0.700 50 V HN 0.408 nan 8.190 nan 0.000 0.467 51 L N 0.035 121.220 121.223 -0.063 0.000 1.978 51 L HA -0.244 4.096 4.340 -0.000 0.000 0.218 51 L C 2.793 179.631 176.870 -0.054 0.000 1.075 51 L CA 2.772 57.575 54.840 -0.061 0.000 0.767 51 L CB -0.420 41.607 42.059 -0.053 0.000 0.890 51 L HN 0.411 nan 8.230 nan 0.000 0.434 52 E N -0.292 119.874 120.200 -0.057 0.000 2.033 52 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 52 E C 2.297 178.874 176.600 -0.038 0.000 1.011 52 E CA 1.769 58.140 56.400 -0.048 0.000 0.815 52 E CB -0.514 29.151 29.700 -0.058 0.000 0.755 52 E HN 0.423 nan 8.360 nan 0.000 0.451 53 S N -0.508 115.168 115.700 -0.041 0.000 2.372 53 S HA -0.284 4.186 4.470 -0.000 0.000 0.227 53 S C 2.010 176.595 174.600 -0.026 0.000 1.044 53 S CA 1.834 60.017 58.200 -0.029 0.000 1.050 53 S CB -0.516 62.666 63.200 -0.030 0.000 0.901 53 S HN 0.377 nan 8.310 nan 0.000 0.447 54 A N 1.788 124.583 122.820 -0.042 0.000 1.859 54 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 54 A C 2.557 180.121 177.584 -0.032 0.000 1.198 54 A CA 2.421 54.428 52.037 -0.049 0.000 0.629 54 A CB -1.730 17.224 19.000 -0.075 0.000 0.830 54 A HN 0.905 nan 8.150 nan 0.000 0.446 55 A N -0.187 122.615 122.820 -0.030 0.000 1.859 55 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 55 A C 2.548 180.133 177.584 0.001 0.000 1.209 55 A CA 3.183 55.211 52.037 -0.015 0.000 0.639 55 A CB -1.522 17.469 19.000 -0.015 0.000 0.835 55 A HN 1.449 nan 8.150 nan 0.000 0.450 56 A N -0.023 122.797 122.820 0.000 0.000 2.007 56 A HA -0.388 3.932 4.320 -0.000 0.000 0.214 56 A C 1.754 179.357 177.584 0.032 0.000 1.302 56 A CA 2.510 54.553 52.037 0.009 0.000 0.770 56 A CB -1.630 17.372 19.000 0.002 0.000 0.831 56 A HN 0.758 nan 8.150 nan 0.000 0.491 57 N N -0.243 118.482 118.700 0.042 0.000 2.217 57 N HA -0.351 4.389 4.740 -0.000 0.000 0.195 57 N C 1.893 177.516 175.510 0.188 0.000 0.950 57 N CA 1.943 55.054 53.050 0.103 0.000 0.910 57 N CB -0.469 38.074 38.487 0.094 0.000 1.073 57 N HN 0.670 nan 8.380 nan 0.000 0.663 58 A N 0.984 123.866 122.820 0.104 0.000 1.849 58 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 58 A C 2.404 180.061 177.584 0.122 0.000 1.225 58 A CA 2.089 54.182 52.037 0.093 0.000 0.653 58 A CB -1.338 17.668 19.000 0.009 0.000 0.844 58 A HN 0.165 nan 8.150 nan 0.000 0.453 59 V N 0.887 120.838 119.914 0.061 0.000 2.223 59 V HA -0.385 3.735 4.120 -0.000 0.000 0.253 59 V C 2.495 178.613 176.094 0.040 0.000 1.061 59 V CA 2.650 64.976 62.300 0.043 0.000 1.035 59 V CB -0.910 30.927 31.823 0.023 0.000 0.653 59 V HN 0.701 nan 8.190 nan 0.000 0.454 60 N N -0.572 118.147 118.700 0.031 0.000 2.120 60 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 60 N C 1.565 177.056 175.510 -0.031 0.000 1.024 60 N CA 1.973 55.026 53.050 0.004 0.000 0.852 60 N CB -0.155 38.333 38.487 0.002 0.000 1.003 60 N HN 0.642 nan 8.380 nan 0.000 0.424 61 N N -1.345 117.330 118.700 -0.042 0.000 2.368 61 N HA 0.018 4.758 4.740 -0.000 0.000 0.178 61 N C -0.144 175.077 175.510 -0.482 0.000 1.076 61 N CA 0.194 53.083 53.050 -0.267 0.000 0.889 61 N CB 0.400 38.656 38.487 -0.386 0.000 1.040 61 N HN 0.237 nan 8.380 nan 0.000 0.463 62 H N 0.633 119.698 119.070 -0.009 0.000 2.505 62 H HA 0.082 4.638 4.556 -0.000 0.000 0.260 62 H C -0.864 174.460 175.328 -0.005 0.000 1.168 62 H CA -0.809 55.235 56.048 -0.007 0.000 0.945 62 H CB -0.373 29.385 29.762 -0.008 0.000 1.800 62 H HN 0.165 nan 8.280 nan 0.000 0.586 63 D N 0.444 120.876 120.400 0.054 0.000 3.028 63 D HA -0.292 4.348 4.640 -0.000 0.000 0.201 63 D C 0.485 176.815 176.300 0.049 0.000 1.273 63 D CA 0.510 54.532 54.000 0.036 0.000 0.678 63 D CB -0.381 40.429 40.800 0.016 0.000 0.910 63 D HN 0.539 nan 8.370 nan 0.000 0.390 64 M N 0.497 120.130 119.600 0.056 0.000 2.653 64 M HA 0.164 4.644 4.480 -0.000 0.000 0.259 64 M C 0.836 177.150 176.300 0.023 0.000 1.244 64 M CA -0.118 55.209 55.300 0.046 0.000 1.163 64 M CB 0.686 33.318 32.600 0.054 0.000 1.309 64 M HN 0.424 nan 8.290 nan 0.000 0.509 65 L N 1.594 122.829 121.223 0.019 0.000 1.989 65 L HA -0.200 4.140 4.340 -0.000 0.000 0.641 65 L C 0.607 177.480 176.870 0.004 0.000 1.008 65 L CA -0.218 54.626 54.840 0.007 0.000 1.343 65 L CB -0.165 41.893 42.059 -0.002 0.000 2.115 65 L HN 0.446 nan 8.230 nan 0.000 1.011 66 E N 2.508 122.712 120.200 0.006 0.000 2.063 66 E HA -0.286 4.064 4.350 -0.000 0.000 0.221 66 E C 1.133 177.736 176.600 0.005 0.000 1.052 66 E CA 2.713 59.118 56.400 0.007 0.000 0.891 66 E CB 0.064 29.767 29.700 0.006 0.000 0.792 66 E HN 0.802 nan 8.360 nan 0.000 0.482 67 D N -0.388 120.010 120.400 -0.002 0.000 2.315 67 D HA -0.242 4.398 4.640 -0.000 0.000 0.198 67 D C 1.858 178.143 176.300 -0.026 0.000 1.010 67 D CA 1.244 55.239 54.000 -0.008 0.000 0.911 67 D CB -0.285 40.507 40.800 -0.014 0.000 0.897 67 D HN 0.316 nan 8.370 nan 0.000 0.455 68 R N -0.234 120.244 120.500 -0.037 0.000 2.280 68 R HA 0.083 4.423 4.340 -0.000 0.000 0.195 68 R C 0.280 176.571 176.300 -0.014 0.000 0.935 68 R CA -0.051 56.000 56.100 -0.081 0.000 1.033 68 R CB 0.180 30.421 30.300 -0.098 0.000 0.964 68 R HN 0.189 nan 8.270 nan 0.000 0.489 69 L N -1.316 119.938 121.223 0.051 0.000 2.322 69 L HA 0.458 4.798 4.340 -0.000 0.000 0.279 69 L C -0.183 176.826 176.870 0.231 0.000 1.036 69 L CA -1.317 53.614 54.840 0.151 0.000 0.807 69 L CB 0.191 42.298 42.059 0.080 0.000 1.226 69 L HN -0.009 nan 8.230 nan 0.000 0.433 70 Y N -0.528 119.762 120.300 -0.017 0.000 2.773 70 Y HA 0.905 5.455 4.550 0.000 0.000 0.323 70 Y C -0.562 175.330 175.900 -0.014 0.000 1.183 70 Y CA -1.860 56.235 58.100 -0.008 0.000 1.144 70 Y CB 1.329 39.791 38.460 0.004 0.000 1.340 70 Y HN 0.294 nan 8.280 nan 0.000 0.531 71 V N 2.014 121.791 119.914 -0.229 0.000 2.322 71 V HA 0.197 4.317 4.120 -0.000 0.000 0.258 71 V C 0.780 176.575 176.094 -0.499 0.000 1.074 71 V CA -0.529 61.586 62.300 -0.309 0.000 0.909 71 V CB 0.163 31.916 31.823 -0.116 0.000 1.090 71 V HN 0.900 nan 8.190 nan 0.000 0.486 72 K N 4.309 124.305 120.400 -0.673 0.000 1.965 72 K HA 0.130 4.450 4.320 -0.000 0.000 0.214 72 K C 0.813 177.296 176.600 -0.196 0.000 1.046 72 K CA 1.656 57.622 56.287 -0.535 0.000 0.944 72 K CB 0.025 32.287 32.500 -0.397 0.000 0.726 72 K HN 0.826 nan 8.250 nan 0.000 0.441 73 A N -0.890 121.853 122.820 -0.130 0.000 2.479 73 A HA 0.790 5.110 4.320 -0.000 0.000 0.296 73 A C -1.417 176.127 177.584 -0.068 0.000 1.121 73 A CA -0.493 51.523 52.037 -0.035 0.000 0.743 73 A CB 1.918 20.956 19.000 0.063 0.000 1.323 73 A HN 0.427 nan 8.150 nan 0.000 0.415 74 A N -0.308 122.496 122.820 -0.026 0.000 2.532 74 A HA 1.029 5.349 4.320 -0.000 0.000 0.290 74 A C -1.199 176.386 177.584 0.001 0.000 1.143 74 A CA -0.243 51.711 52.037 -0.138 0.000 0.728 74 A CB 1.213 20.150 19.000 -0.104 0.000 1.317 74 A HN 2.273 nan 8.150 nan 0.000 0.414 75 Y N -2.687 117.602 120.300 -0.019 0.000 2.554 75 Y HA 0.492 5.042 4.550 -0.000 0.000 0.338 75 Y C -1.180 174.715 175.900 -0.007 0.000 1.247 75 Y CA -1.037 57.056 58.100 -0.012 0.000 1.255 75 Y CB 0.306 38.758 38.460 -0.014 0.000 1.346 75 Y HN 1.425 nan 8.280 nan 0.000 0.481 76 V N 1.266 121.304 119.914 0.207 0.000 2.581 76 V HA 0.836 4.956 4.120 -0.000 0.000 0.303 76 V C -1.300 174.887 176.094 0.155 0.000 1.041 76 V CA -0.078 62.306 62.300 0.140 0.000 0.907 76 V CB 1.833 33.692 31.823 0.061 0.000 0.994 76 V HN 0.844 nan 8.190 nan 0.000 0.442 77 D N 2.574 123.050 120.400 0.127 0.000 2.575 77 D HA 0.405 5.045 4.640 -0.000 0.000 0.236 77 D C -0.753 175.514 176.300 -0.054 0.000 1.075 77 D CA -0.257 53.783 54.000 0.065 0.000 0.860 77 D CB 2.280 43.152 40.800 0.120 0.000 1.475 77 D HN 0.911 nan 8.370 nan 0.000 0.474 78 E N -0.018 120.130 120.200 -0.087 0.000 2.373 78 E HA 0.480 4.830 4.350 -0.000 0.000 0.267 78 E C 0.133 176.547 176.600 -0.310 0.000 1.032 78 E CA -0.199 56.109 56.400 -0.154 0.000 0.889 78 E CB 0.707 30.358 29.700 -0.083 0.000 0.984 78 E HN 0.464 nan 8.360 nan 0.000 0.425 79 G N 3.290 111.839 108.800 -0.418 0.000 2.938 79 G HA2 0.481 4.441 3.960 -0.000 0.000 0.258 79 G HA3 0.481 4.441 3.960 -0.000 0.000 0.258 79 G C -2.427 172.395 174.900 -0.130 0.000 1.356 79 G CA -1.278 43.523 45.100 -0.499 0.000 1.052 79 G HN 0.590 nan 8.290 nan 0.000 0.550 80 P HA 0.393 nan 4.420 nan 0.000 0.282 80 P C -0.311 177.004 177.300 0.024 0.000 1.262 80 P CA -0.042 63.084 63.100 0.043 0.000 0.773 80 P CB 1.244 33.000 31.700 0.094 0.000 0.879 81 A N 4.772 127.595 122.820 0.005 0.000 2.425 81 A HA 0.319 4.639 4.320 -0.000 0.000 0.249 81 A C 0.197 177.783 177.584 0.004 0.000 1.084 81 A CA -0.467 51.570 52.037 -0.000 0.000 0.781 81 A CB -0.252 18.746 19.000 -0.005 0.000 1.019 81 A HN 0.579 nan 8.150 nan 0.000 0.490 82 L N 2.713 123.938 121.223 0.003 0.000 2.281 82 L HA 0.243 4.583 4.340 -0.000 0.000 0.285 82 L C 0.341 177.211 176.870 0.000 0.000 1.074 82 L CA 0.064 54.905 54.840 0.001 0.000 0.817 82 L CB 0.842 42.901 42.059 0.001 0.000 1.168 82 L HN 0.625 nan 8.230 nan 0.000 0.434 83 K N 5.057 125.457 120.400 -0.001 0.000 2.281 83 K HA 0.450 4.770 4.320 -0.000 0.000 0.272 83 K C -0.745 175.854 176.600 -0.001 0.000 1.048 83 K CA -0.891 55.396 56.287 -0.000 0.000 0.898 83 K CB 1.132 33.632 32.500 -0.001 0.000 1.128 83 K HN 0.347 nan 8.250 nan 0.000 0.460 84 R N 1.364 121.865 120.500 0.000 0.000 2.664 84 R HA 0.372 4.712 4.340 -0.000 0.000 0.286 84 R C -0.170 176.130 176.300 0.000 0.000 0.967 84 R CA -1.163 54.937 56.100 0.000 0.000 0.933 84 R CB 1.023 31.324 30.300 0.001 0.000 1.146 84 R HN 0.234 nan 8.270 nan 0.000 0.468 85 V N 2.791 122.705 119.914 0.000 0.000 2.715 85 V HA 0.133 4.253 4.120 -0.000 0.000 0.299 85 V C -0.136 175.958 176.094 0.001 0.000 1.054 85 V CA -0.240 62.060 62.300 0.000 0.000 1.077 85 V CB 1.058 32.881 31.823 -0.000 0.000 0.972 85 V HN 0.505 nan 8.190 nan 0.000 0.484 86 L N 8.424 129.648 121.223 0.001 0.000 2.457 86 L HA 0.654 4.994 4.340 -0.000 0.000 0.266 86 L C -2.776 174.094 176.870 0.001 0.000 0.979 86 L CA -2.023 52.817 54.840 0.001 0.000 0.857 86 L CB 1.810 43.870 42.059 0.002 0.000 1.213 86 L HN 0.359 nan 8.230 nan 0.000 0.418 87 P HA 0.370 nan 4.420 nan 0.000 0.271 87 P C -0.917 176.383 177.300 0.001 0.000 1.216 87 P CA -0.123 62.978 63.100 0.001 0.000 0.771 87 P CB 0.626 32.326 31.700 0.000 0.000 0.864 88 R N 1.720 122.220 120.500 0.001 0.000 2.960 88 R HA 0.764 5.104 4.340 -0.000 0.000 0.249 88 R C -0.081 176.219 176.300 0.001 0.000 1.192 88 R CA -1.288 54.813 56.100 0.001 0.000 1.035 88 R CB 0.380 30.680 30.300 0.001 0.000 1.234 88 R HN 0.446 nan 8.270 nan 0.000 0.493 89 A N 0.723 123.543 122.820 0.001 0.000 2.448 89 A HA 0.162 4.482 4.320 -0.000 0.000 0.239 89 A C 0.201 177.786 177.584 0.001 0.000 1.080 89 A CA 0.028 52.066 52.037 0.001 0.000 0.779 89 A CB -0.053 18.948 19.000 0.001 0.000 1.026 89 A HN 0.702 nan 8.150 nan 0.000 0.499 90 R N -0.257 120.244 120.500 0.000 0.000 3.610 90 R HA -0.213 4.127 4.340 -0.000 0.000 0.274 90 R C 0.906 177.206 176.300 0.000 0.000 1.123 90 R CA 0.821 56.921 56.100 0.000 0.000 0.747 90 R CB -2.509 27.791 30.300 0.000 0.000 1.149 90 R HN 2.365 nan 8.270 nan 0.000 0.471 91 G N 0.540 109.340 108.800 0.000 0.000 2.386 91 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.295 91 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.295 91 G C 0.684 175.585 174.900 0.000 0.000 0.979 91 G CA 0.755 45.855 45.100 0.000 0.000 1.193 91 G HN 0.573 nan 8.290 nan 0.000 0.508 92 R N 1.082 121.582 120.500 0.000 0.000 2.064 92 R HA 0.457 4.797 4.340 -0.000 0.000 0.221 92 R C 1.523 177.823 176.300 0.000 0.000 1.136 92 R CA 1.190 57.291 56.100 0.000 0.000 0.980 92 R CB -0.095 30.206 30.300 0.000 0.000 0.876 92 R HN 1.927 nan 8.270 nan 0.000 0.437 93 A N 2.444 125.265 122.820 0.000 0.000 1.856 93 A HA -0.104 4.216 4.320 -0.000 0.000 0.234 93 A C -1.233 176.352 177.584 0.000 0.000 1.328 93 A CA 0.466 52.503 52.037 0.000 0.000 0.673 93 A CB -1.378 17.622 19.000 0.000 0.000 1.190 93 A HN 0.489 nan 8.150 nan 0.000 0.248 94 D N 0.514 120.914 120.400 0.001 0.000 2.387 94 D HA 0.671 5.311 4.640 -0.000 0.000 0.255 94 D C 0.953 177.253 176.300 0.001 0.000 1.081 94 D CA 0.423 54.423 54.000 0.001 0.000 0.994 94 D CB 1.217 42.017 40.800 0.001 0.000 1.127 94 D HN 1.135 nan 8.370 nan 0.000 0.513 95 I N -1.061 119.509 120.570 0.001 0.000 2.354 95 I HA 0.445 4.615 4.170 -0.000 0.000 0.286 95 I C -0.439 175.679 176.117 0.001 0.000 1.007 95 I CA -0.668 60.632 61.300 0.001 0.000 1.167 95 I CB 0.980 38.980 38.000 0.000 0.000 1.320 95 I HN 0.147 nan 8.210 nan 0.000 0.458 96 I N 7.337 127.908 120.570 0.001 0.000 2.575 96 I HA 0.223 4.393 4.170 -0.000 0.000 0.285 96 I C -0.010 176.108 176.117 0.002 0.000 1.085 96 I CA -0.406 60.895 61.300 0.002 0.000 1.403 96 I CB 0.815 38.817 38.000 0.003 0.000 1.409 96 I HN 0.726 nan 8.210 nan 0.000 0.557 97 K N 7.511 127.912 120.400 0.002 0.000 2.507 97 K HA 0.391 4.711 4.320 -0.000 0.000 0.253 97 K C -1.217 175.384 176.600 0.001 0.000 0.969 97 K CA -0.938 55.349 56.287 0.001 0.000 0.908 97 K CB 1.058 33.557 32.500 -0.001 0.000 1.127 97 K HN 0.310 nan 8.250 nan 0.000 0.437 98 K N 4.357 124.759 120.400 0.003 0.000 2.378 98 K HA 0.124 4.444 4.320 -0.000 0.000 0.288 98 K C 0.070 176.671 176.600 0.001 0.000 1.057 98 K CA -0.083 56.207 56.287 0.005 0.000 0.971 98 K CB 0.615 33.119 32.500 0.007 0.000 0.975 98 K HN 0.550 nan 8.250 nan 0.000 0.475 99 R N 0.790 121.289 120.500 -0.003 0.000 2.517 99 R HA 0.370 4.710 4.340 -0.000 0.000 0.250 99 R C 0.231 176.518 176.300 -0.022 0.000 1.213 99 R CA -0.571 55.521 56.100 -0.014 0.000 1.146 99 R CB 0.591 30.880 30.300 -0.019 0.000 1.279 99 R HN 0.479 nan 8.270 nan 0.000 0.597 100 T N -0.248 114.278 114.554 -0.048 0.000 3.105 100 T HA 0.297 4.647 4.350 -0.000 0.000 0.321 100 T C -1.245 173.367 174.700 -0.147 0.000 1.135 100 T CA -0.418 61.646 62.100 -0.061 0.000 1.053 100 T CB 1.354 70.220 68.868 -0.004 0.000 1.133 100 T HN 0.494 nan 8.240 nan 0.000 0.463 101 S N 2.526 118.141 115.700 -0.143 0.000 2.638 101 S HA 0.546 5.016 4.470 -0.000 0.000 0.298 101 S C -0.997 173.522 174.600 -0.136 0.000 1.111 101 S CA -0.674 57.430 58.200 -0.160 0.000 1.027 101 S CB 0.838 63.986 63.200 -0.087 0.000 1.064 101 S HN 0.757 nan 8.310 nan 0.000 0.525 102 H N 1.097 120.092 119.070 -0.124 0.000 2.736 102 H HA 0.389 4.945 4.556 -0.000 0.000 0.271 102 H C -0.595 174.679 175.328 -0.091 0.000 1.184 102 H CA -0.544 55.411 56.048 -0.155 0.000 1.378 102 H CB 0.469 30.128 29.762 -0.171 0.000 1.428 102 H HN 0.390 nan 8.280 nan 0.000 0.500 103 I N 2.596 123.170 120.570 0.008 0.000 2.428 103 I HA 0.199 4.369 4.170 -0.000 0.000 0.289 103 I C 0.153 176.189 176.117 -0.136 0.000 1.019 103 I CA -0.011 61.261 61.300 -0.045 0.000 1.351 103 I CB 1.369 39.348 38.000 -0.034 0.000 1.412 103 I HN 0.438 nan 8.210 nan 0.000 0.513 104 T N 5.394 119.776 114.554 -0.286 0.000 2.937 104 T HA 0.466 4.816 4.350 -0.000 0.000 0.297 104 T C -0.431 173.969 174.700 -0.501 0.000 0.991 104 T CA -0.408 61.412 62.100 -0.467 0.000 0.990 104 T CB 1.915 70.271 68.868 -0.853 0.000 0.991 104 T HN 0.265 nan 8.240 nan 0.000 0.440 105 V N 5.402 125.131 119.914 -0.308 0.000 2.555 105 V HA 0.661 4.781 4.120 -0.000 0.000 0.302 105 V C -0.142 175.825 176.094 -0.212 0.000 1.038 105 V CA -1.029 61.126 62.300 -0.242 0.000 0.887 105 V CB 1.730 33.458 31.823 -0.159 0.000 0.991 105 V HN 0.874 nan 8.190 nan 0.000 0.434 106 I N 2.873 123.324 120.570 -0.200 0.000 2.468 106 I HA 0.580 4.750 4.170 -0.000 0.000 0.285 106 I C -1.590 174.403 176.117 -0.207 0.000 1.039 106 I CA -0.689 60.507 61.300 -0.175 0.000 1.074 106 I CB 1.687 39.604 38.000 -0.138 0.000 1.228 106 I HN 0.272 nan 8.210 nan 0.000 0.436 107 L N 5.757 126.863 121.223 -0.195 0.000 2.379 107 L HA 0.847 5.187 4.340 -0.000 0.000 0.269 107 L C 0.835 177.570 176.870 -0.225 0.000 1.084 107 L CA -0.087 54.614 54.840 -0.232 0.000 0.802 107 L CB 1.192 43.170 42.059 -0.135 0.000 1.175 107 L HN 0.859 nan 8.230 nan 0.000 0.448 108 G N 0.560 109.182 108.800 -0.297 0.000 2.788 108 G HA2 0.662 4.622 3.960 -0.000 0.000 0.293 108 G HA3 0.662 4.622 3.960 -0.000 0.000 0.293 108 G C -1.041 174.008 174.900 0.249 0.000 1.305 108 G CA -0.475 44.613 45.100 -0.021 0.000 1.005 108 G HN 0.516 nan 8.290 nan 0.000 0.496 109 E N -0.378 119.969 120.200 0.245 0.000 2.214 109 E HA 0.322 4.672 4.350 -0.000 0.000 0.274 109 E C 0.167 176.817 176.600 0.084 0.000 0.977 109 E CA -0.764 55.730 56.400 0.157 0.000 0.827 109 E CB 2.556 32.283 29.700 0.044 0.000 1.130 109 E HN 0.326 nan 8.360 nan 0.000 0.394 110 K N 1.661 121.997 120.400 -0.108 0.000 2.035 110 K HA 0.000 4.320 4.320 -0.000 0.000 0.213 110 K C 1.052 177.574 176.600 -0.130 0.000 1.027 110 K CA 1.284 57.406 56.287 -0.274 0.000 0.950 110 K CB 0.029 32.359 32.500 -0.283 0.000 0.790 110 K HN 0.661 nan 8.250 nan 0.000 0.448 111 H N -3.452 115.562 119.070 -0.093 0.000 3.971 111 H HA 0.575 5.131 4.556 -0.000 0.000 0.370 111 H C -0.553 174.755 175.328 -0.034 0.000 1.647 111 H CA -0.693 55.316 56.048 -0.064 0.000 1.211 111 H CB 0.987 30.707 29.762 -0.070 0.000 1.343 111 H HN 0.346 nan 8.280 nan 0.000 0.748 112 G N -0.459 108.497 108.800 0.260 0.000 2.244 112 G HA2 0.398 4.358 3.960 -0.000 0.000 0.236 112 G HA3 0.398 4.358 3.960 -0.000 0.000 0.236 112 G C -0.715 174.240 174.900 0.091 0.000 1.632 112 G CA 0.066 45.255 45.100 0.148 0.000 1.231 112 G HN 0.760 nan 8.290 nan 0.000 0.635 113 K N 0.000 120.451 120.400 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 56.310 56.287 0.039 0.000 0.838 113 K CB 0.000 32.512 32.500 0.020 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543