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 1y69_1_8 DATA FIRST_RESID 1 DATA SEQUENCE MISDIRKDAE VRMDKCVEAF KTQISKIRTG GGGTEERRKD LTKIVRGEAE DATA SEQUENCE QARVAVRNVR RDANDKVKAL LKDKEISEDD DRRSQDDVQK LTDAAIKKIE DATA SEQUENCE AALADKEAEL MQF 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 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 I N -1.310 119.260 120.570 0.001 0.000 2.454 2 I HA -0.029 4.141 4.170 0.000 0.000 0.254 2 I C 1.266 177.383 176.117 0.001 0.000 1.156 2 I CA 1.425 62.726 61.300 0.001 0.000 1.433 2 I CB -1.816 36.185 38.000 0.001 0.000 1.082 2 I HN 0.246 nan 8.210 nan 0.000 0.432 3 S N 1.409 117.109 115.700 0.001 0.000 2.555 3 S HA -0.079 4.391 4.470 0.000 0.000 0.230 3 S C 1.068 175.669 174.600 0.000 0.000 0.978 3 S CA 1.176 59.377 58.200 0.000 0.000 0.934 3 S CB -0.251 62.949 63.200 0.000 0.000 0.766 3 S HN 0.614 nan 8.310 nan 0.000 0.533 4 D N 0.941 121.341 120.400 0.000 0.000 2.338 4 D HA 0.142 4.782 4.640 0.000 0.000 0.224 4 D C 1.594 177.895 176.300 0.001 0.000 0.967 4 D CA 0.049 54.049 54.000 0.000 0.000 0.896 4 D CB -0.061 40.739 40.800 0.000 0.000 1.028 4 D HN 0.179 nan 8.370 nan 0.000 0.493 5 I N 0.790 121.361 120.570 0.001 0.000 2.500 5 I HA -0.040 4.130 4.170 0.000 0.000 0.252 5 I C 2.039 178.157 176.117 0.002 0.000 1.142 5 I CA 0.912 62.213 61.300 0.002 0.000 1.451 5 I CB -0.072 37.929 38.000 0.003 0.000 1.093 5 I HN -0.142 nan 8.210 nan 0.000 0.430 6 R N 0.276 120.777 120.500 0.002 0.000 2.083 6 R HA -0.188 4.152 4.340 0.000 0.000 0.237 6 R C 2.170 178.471 176.300 0.001 0.000 1.137 6 R CA 1.300 57.401 56.100 0.001 0.000 0.951 6 R CB -0.044 30.257 30.300 0.001 0.000 0.851 6 R HN 0.190 nan 8.270 nan 0.000 0.434 7 K N 0.688 121.087 120.400 -0.000 0.000 2.001 7 K HA -0.156 4.164 4.320 0.000 0.000 0.208 7 K C 1.750 178.348 176.600 -0.002 0.000 1.048 7 K CA 1.433 57.718 56.287 -0.002 0.000 0.932 7 K CB -0.786 31.713 32.500 -0.003 0.000 0.715 7 K HN 0.331 nan 8.250 nan 0.000 0.437 8 D N 0.754 121.153 120.400 -0.001 0.000 2.228 8 D HA -0.162 4.478 4.640 0.000 0.000 0.203 8 D C 1.416 177.717 176.300 0.002 0.000 0.988 8 D CA 1.359 55.359 54.000 0.000 0.000 0.864 8 D CB 0.273 41.074 40.800 0.001 0.000 0.928 8 D HN 0.134 nan 8.370 nan 0.000 0.469 9 A N 1.093 123.914 122.820 0.003 0.000 1.878 9 A HA -0.094 4.226 4.320 0.000 0.000 0.213 9 A C 2.170 179.757 177.584 0.004 0.000 1.192 9 A CA 1.271 53.312 52.037 0.005 0.000 0.619 9 A CB -0.491 18.513 19.000 0.006 0.000 0.837 9 A HN 0.492 nan 8.150 nan 0.000 0.446 10 E N -0.175 120.025 120.200 0.001 0.000 2.072 10 E HA -0.110 4.240 4.350 0.000 0.000 0.191 10 E C 1.787 178.382 176.600 -0.009 0.000 0.985 10 E CA 1.448 57.846 56.400 -0.002 0.000 0.801 10 E CB -0.606 29.092 29.700 -0.003 0.000 0.750 10 E HN 0.189 nan 8.360 nan 0.000 0.452 11 V N 1.872 121.780 119.914 -0.010 0.000 2.233 11 V HA -0.286 3.834 4.120 0.000 0.000 0.247 11 V C 2.633 178.714 176.094 -0.021 0.000 1.050 11 V CA 2.503 64.794 62.300 -0.016 0.000 1.010 11 V CB -0.582 31.234 31.823 -0.013 0.000 0.637 11 V HN 0.296 nan 8.190 nan 0.000 0.444 12 R N -1.026 119.467 120.500 -0.012 0.000 2.096 12 R HA -0.153 4.187 4.340 0.000 0.000 0.235 12 R C 2.294 178.588 176.300 -0.010 0.000 1.127 12 R CA 1.663 57.758 56.100 -0.009 0.000 0.968 12 R CB -0.377 29.926 30.300 0.005 0.000 0.861 12 R HN 0.451 nan 8.270 nan 0.000 0.440 13 M N 0.542 120.140 119.600 -0.002 0.000 2.064 13 M HA -0.159 4.321 4.480 0.000 0.000 0.260 13 M C 1.617 177.901 176.300 -0.026 0.000 1.073 13 M CA 1.575 56.880 55.300 0.007 0.000 1.124 13 M CB -0.190 32.421 32.600 0.018 0.000 1.326 13 M HN 0.033 nan 8.290 nan 0.000 0.410 14 D N 0.154 120.533 120.400 -0.035 0.000 2.221 14 D HA -0.165 4.475 4.640 0.000 0.000 0.204 14 D C 1.823 178.058 176.300 -0.108 0.000 0.982 14 D CA 1.154 55.120 54.000 -0.057 0.000 0.857 14 D CB -0.163 40.613 40.800 -0.040 0.000 0.934 14 D HN 0.302 nan 8.370 nan 0.000 0.475 15 K N -0.069 120.269 120.400 -0.105 0.000 2.097 15 K HA -0.107 4.213 4.320 0.000 0.000 0.206 15 K C 2.138 178.578 176.600 -0.266 0.000 1.049 15 K CA 0.858 57.063 56.287 -0.138 0.000 0.933 15 K CB 0.081 32.529 32.500 -0.088 0.000 0.717 15 K HN 0.143 nan 8.250 nan 0.000 0.442 16 C N -0.370 118.738 119.300 -0.321 0.000 2.500 16 C HA -0.029 4.431 4.460 0.000 0.000 0.279 16 C C 2.479 176.651 174.990 -1.362 0.000 1.288 16 C CA 0.288 58.843 59.018 -0.771 0.000 1.710 16 C CB -0.428 27.192 27.740 -0.200 0.000 2.052 16 C HN 0.278 nan 8.230 nan 0.000 0.488 17 V N 1.341 120.942 119.914 -0.522 0.000 2.332 17 V HA -0.224 3.896 4.120 0.000 0.000 0.248 17 V C 2.410 178.345 176.094 -0.264 0.000 1.055 17 V CA 2.453 64.611 62.300 -0.235 0.000 1.038 17 V CB -0.919 30.877 31.823 -0.046 0.000 0.651 17 V HN 0.536 nan 8.190 nan 0.000 0.450 18 E N 0.844 120.892 120.200 -0.253 0.000 2.204 18 E HA -0.110 4.240 4.350 0.000 0.000 0.194 18 E C 1.976 178.453 176.600 -0.205 0.000 0.989 18 E CA 1.385 57.683 56.400 -0.170 0.000 0.824 18 E CB -0.332 29.291 29.700 -0.128 0.000 0.756 18 E HN 0.568 nan 8.360 nan 0.000 0.477 19 A N -0.194 122.393 122.820 -0.388 0.000 1.843 19 A HA -0.017 4.303 4.320 0.000 0.000 0.213 19 A C 1.823 179.310 177.584 -0.162 0.000 1.202 19 A CA 1.181 53.027 52.037 -0.318 0.000 0.607 19 A CB -0.825 17.913 19.000 -0.436 0.000 0.847 19 A HN 0.317 nan 8.150 nan 0.000 0.445 20 F N 0.576 120.526 119.950 0.000 0.000 2.171 20 F HA -0.053 4.474 4.527 0.000 0.000 0.300 20 F C 2.053 177.853 175.800 0.001 0.000 1.090 20 F CA 1.155 59.156 58.000 0.000 0.000 1.293 20 F CB -0.772 38.229 39.000 0.000 0.000 1.013 20 F HN 0.183 nan 8.300 nan 0.000 0.486 21 K N 0.079 120.546 120.400 0.112 0.000 2.280 21 K HA -0.120 4.200 4.320 0.000 0.000 0.202 21 K C 1.333 177.959 176.600 0.043 0.000 1.047 21 K CA 1.599 57.926 56.287 0.066 0.000 0.942 21 K CB -0.148 32.363 32.500 0.020 0.000 0.739 21 K HN 0.299 nan 8.250 nan 0.000 0.457 22 T N -0.001 114.572 114.554 0.030 0.000 3.039 22 T HA 0.011 4.361 4.350 0.000 0.000 0.250 22 T C 1.483 176.207 174.700 0.040 0.000 1.052 22 T CA 0.320 62.433 62.100 0.022 0.000 1.125 22 T CB 0.133 69.001 68.868 -0.000 0.000 0.908 22 T HN 0.279 nan 8.240 nan 0.000 0.473 23 Q N 1.279 121.121 119.800 0.069 0.000 2.172 23 Q HA 0.065 4.405 4.340 0.000 0.000 0.200 23 Q C 2.366 178.403 176.000 0.061 0.000 0.964 23 Q CA 1.075 56.923 55.803 0.075 0.000 0.855 23 Q CB -0.678 28.133 28.738 0.122 0.000 0.918 23 Q HN 0.708 nan 8.270 nan 0.000 0.444 24 I N -2.214 118.397 120.570 0.068 0.000 2.567 24 I HA -0.150 4.020 4.170 0.000 0.000 0.257 24 I C 1.625 177.762 176.117 0.033 0.000 1.184 24 I CA 1.064 62.392 61.300 0.048 0.000 1.451 24 I CB -0.192 37.839 38.000 0.051 0.000 1.089 24 I HN -0.092 nan 8.210 nan 0.000 0.441 25 S N 1.219 116.938 115.700 0.032 0.000 2.489 25 S HA 0.048 4.518 4.470 0.000 0.000 0.228 25 S C 1.706 176.319 174.600 0.020 0.000 0.995 25 S CA 0.567 58.781 58.200 0.024 0.000 0.934 25 S CB -0.137 63.076 63.200 0.022 0.000 0.771 25 S HN 0.517 nan 8.310 nan 0.000 0.522 26 K N 0.967 121.380 120.400 0.023 0.000 2.365 26 K HA 0.231 4.551 4.320 0.000 0.000 0.197 26 K C 1.631 178.239 176.600 0.014 0.000 1.042 26 K CA 0.306 56.604 56.287 0.018 0.000 0.987 26 K CB -0.085 32.428 32.500 0.021 0.000 0.779 26 K HN 0.367 nan 8.250 nan 0.000 0.484 27 I N 0.966 121.545 120.570 0.015 0.000 2.406 27 I HA -0.114 4.056 4.170 0.000 0.000 0.249 27 I C 1.128 177.248 176.117 0.005 0.000 1.122 27 I CA 0.194 61.499 61.300 0.008 0.000 1.431 27 I CB 0.259 38.264 38.000 0.007 0.000 1.087 27 I HN 0.014 nan 8.210 nan 0.000 0.424 28 R N 0.876 121.381 120.500 0.009 0.000 2.413 28 R HA -0.020 4.320 4.340 0.000 0.000 0.333 28 R C 0.958 177.263 176.300 0.008 0.000 1.074 28 R CA 0.213 56.318 56.100 0.008 0.000 0.982 28 R CB 0.393 30.702 30.300 0.014 0.000 0.981 28 R HN 0.238 nan 8.270 nan 0.000 0.452 29 T N 1.598 116.154 114.554 0.003 0.000 2.737 29 T HA 0.031 4.381 4.350 0.000 0.000 0.265 29 T C 0.873 175.580 174.700 0.011 0.000 1.038 29 T CA 1.109 63.211 62.100 0.004 0.000 1.144 29 T CB 0.094 68.959 68.868 -0.004 0.000 0.866 29 T HN 0.728 nan 8.240 nan 0.000 0.434 30 G N -1.229 107.580 108.800 0.015 0.000 1.787 30 G HA2 0.477 4.437 3.960 0.000 0.000 0.235 30 G HA3 0.477 4.437 3.960 0.000 0.000 0.235 30 G C 0.469 175.400 174.900 0.051 0.000 1.736 30 G CA -0.126 44.993 45.100 0.032 0.000 0.927 30 G HN 0.654 nan 8.290 nan 0.000 0.646 31 G N 1.045 109.887 108.800 0.070 0.000 4.039 31 G HA2 0.387 4.347 3.960 0.000 0.000 0.220 31 G HA3 0.387 4.347 3.960 0.000 0.000 0.220 31 G C 1.758 176.707 174.900 0.081 0.000 1.391 31 G CA 1.651 46.828 45.100 0.129 0.000 0.920 31 G HN 3.028 nan 8.290 nan 0.000 0.599 32 G N -0.164 108.629 108.800 -0.011 0.000 3.414 32 G HA2 0.547 4.507 3.960 0.000 0.000 0.504 32 G HA3 0.547 4.507 3.960 0.000 0.000 0.504 32 G C 1.226 175.993 174.900 -0.222 0.000 0.936 32 G CA 1.048 46.095 45.100 -0.089 0.000 0.748 32 G HN 2.936 nan 8.290 nan 0.000 0.408 33 G N 0.728 109.272 108.800 -0.426 0.000 2.492 33 G HA2 0.591 4.551 3.960 0.000 0.000 0.283 33 G HA3 0.591 4.551 3.960 0.000 0.000 0.283 33 G C -0.220 174.001 174.900 -1.132 0.000 1.274 33 G CA 0.238 44.925 45.100 -0.689 0.000 1.215 33 G HN 2.374 nan 8.290 nan 0.000 0.598 34 T N -0.912 113.311 114.554 -0.551 0.000 3.305 34 T HA 0.645 4.995 4.350 0.000 0.000 0.348 34 T C -0.100 174.494 174.700 -0.175 0.000 1.394 34 T CA -0.215 61.660 62.100 -0.375 0.000 1.549 34 T CB 1.016 69.746 68.868 -0.230 0.000 0.962 34 T HN 1.040 nan 8.240 nan 0.000 0.609 35 E N 1.751 121.877 120.200 -0.124 0.000 5.041 35 E HA -0.210 4.140 4.350 0.000 0.000 0.185 35 E C 0.461 177.029 176.600 -0.053 0.000 1.775 35 E CA 0.799 57.172 56.400 -0.045 0.000 1.128 35 E CB -0.835 28.858 29.700 -0.012 0.000 1.025 35 E HN 0.897 nan 8.360 nan 0.000 0.332 36 E N -0.415 119.759 120.200 -0.044 0.000 4.205 36 E HA -0.348 4.002 4.350 0.000 0.000 0.310 36 E C -0.014 176.553 176.600 -0.054 0.000 0.654 36 E CA 1.782 58.159 56.400 -0.038 0.000 1.279 36 E CB -0.553 29.133 29.700 -0.025 0.000 1.720 36 E HN 0.563 nan 8.360 nan 0.000 0.403 37 R N 0.908 121.360 120.500 -0.080 0.000 3.688 37 R HA 0.229 4.569 4.340 0.000 0.000 0.194 37 R C 1.260 177.496 176.300 -0.107 0.000 1.677 37 R CA 0.361 56.408 56.100 -0.088 0.000 1.351 37 R CB 0.141 30.380 30.300 -0.101 0.000 1.338 37 R HN 0.155 nan 8.270 nan 0.000 0.731 38 R N -0.349 120.105 120.500 -0.076 0.000 3.062 38 R HA 0.041 4.381 4.340 0.000 0.000 0.161 38 R C 1.609 177.885 176.300 -0.041 0.000 0.778 38 R CA -0.180 55.879 56.100 -0.068 0.000 1.168 38 R CB 0.191 30.454 30.300 -0.060 0.000 1.618 38 R HN 0.085 nan 8.270 nan 0.000 0.566 39 K N 1.587 121.968 120.400 -0.032 0.000 2.103 39 K HA -0.106 4.214 4.320 0.000 0.000 0.204 39 K C 1.044 177.631 176.600 -0.023 0.000 1.052 39 K CA 1.910 58.183 56.287 -0.022 0.000 0.945 39 K CB 0.067 32.557 32.500 -0.017 0.000 0.722 39 K HN 0.209 nan 8.250 nan 0.000 0.443 40 D N 1.223 121.607 120.400 -0.027 0.000 2.178 40 D HA -0.234 4.406 4.640 0.000 0.000 0.201 40 D C 2.096 178.381 176.300 -0.026 0.000 0.980 40 D CA 0.799 54.784 54.000 -0.025 0.000 0.842 40 D CB -0.372 40.411 40.800 -0.028 0.000 0.948 40 D HN 0.296 nan 8.370 nan 0.000 0.472 41 L N 0.926 122.130 121.223 -0.030 0.000 2.156 41 L HA -0.089 4.251 4.340 0.000 0.000 0.208 41 L C 2.197 179.054 176.870 -0.021 0.000 1.095 41 L CA 1.193 56.016 54.840 -0.028 0.000 0.770 41 L CB -0.426 41.612 42.059 -0.036 0.000 0.914 41 L HN -0.099 nan 8.230 nan 0.000 0.439 42 T N 0.019 114.561 114.554 -0.020 0.000 2.849 42 T HA -0.160 4.190 4.350 0.000 0.000 0.270 42 T C 1.795 176.486 174.700 -0.015 0.000 1.066 42 T CA 1.067 63.158 62.100 -0.015 0.000 1.130 42 T CB -0.179 68.681 68.868 -0.013 0.000 0.864 42 T HN 0.281 nan 8.240 nan 0.000 0.481 43 K N 1.222 121.612 120.400 -0.017 0.000 2.113 43 K HA -0.056 4.264 4.320 0.000 0.000 0.208 43 K C 2.119 178.707 176.600 -0.019 0.000 1.047 43 K CA 0.966 57.242 56.287 -0.017 0.000 0.928 43 K CB -0.548 31.942 32.500 -0.017 0.000 0.716 43 K HN 0.400 nan 8.250 nan 0.000 0.446 44 I N 0.826 121.385 120.570 -0.018 0.000 2.394 44 I HA -0.154 4.016 4.170 0.000 0.000 0.251 44 I C 2.379 178.485 176.117 -0.018 0.000 1.136 44 I CA 0.865 62.155 61.300 -0.017 0.000 1.425 44 I CB -1.584 36.408 38.000 -0.014 0.000 1.079 44 I HN -0.192 nan 8.210 nan 0.000 0.425 45 V N 1.265 121.171 119.914 -0.015 0.000 2.515 45 V HA -0.146 3.974 4.120 0.000 0.000 0.250 45 V C 2.718 178.800 176.094 -0.020 0.000 1.058 45 V CA 1.246 63.539 62.300 -0.012 0.000 1.064 45 V CB -0.777 31.043 31.823 -0.006 0.000 0.675 45 V HN 0.303 nan 8.190 nan 0.000 0.461 46 R N 0.956 121.443 120.500 -0.021 0.000 2.127 46 R HA -0.094 4.246 4.340 0.000 0.000 0.238 46 R C 2.443 178.720 176.300 -0.038 0.000 1.134 46 R CA 1.493 57.578 56.100 -0.026 0.000 0.975 46 R CB -1.286 29.001 30.300 -0.022 0.000 0.865 46 R HN 0.578 nan 8.270 nan 0.000 0.447 47 G N 1.206 109.982 108.800 -0.041 0.000 2.408 47 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 47 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 47 G C 1.295 176.144 174.900 -0.084 0.000 1.150 47 G CA 0.144 45.211 45.100 -0.056 0.000 0.776 47 G HN 0.262 nan 8.290 nan 0.000 0.542 48 E N 0.807 120.963 120.200 -0.074 0.000 2.106 48 E HA -0.063 4.287 4.350 0.000 0.000 0.192 48 E C 2.889 179.413 176.600 -0.127 0.000 0.984 48 E CA 1.021 57.361 56.400 -0.101 0.000 0.806 48 E CB -0.251 29.427 29.700 -0.038 0.000 0.750 48 E HN 0.398 nan 8.360 nan 0.000 0.458 49 A N 1.377 124.152 122.820 -0.075 0.000 1.930 49 A HA -0.164 4.156 4.320 0.000 0.000 0.215 49 A C 2.093 179.629 177.584 -0.079 0.000 1.176 49 A CA 1.571 53.572 52.037 -0.060 0.000 0.632 49 A CB -0.268 18.714 19.000 -0.029 0.000 0.819 49 A HN 0.164 nan 8.150 nan 0.000 0.445 50 E N 0.006 120.158 120.200 -0.080 0.000 2.051 50 E HA -0.252 4.098 4.350 0.000 0.000 0.192 50 E C 2.067 178.601 176.600 -0.109 0.000 0.991 50 E CA 1.921 58.276 56.400 -0.076 0.000 0.799 50 E CB -0.349 29.313 29.700 -0.063 0.000 0.748 50 E HN 0.470 nan 8.360 nan 0.000 0.449 51 Q N 0.021 119.723 119.800 -0.163 0.000 2.224 51 Q HA 0.080 4.420 4.340 0.000 0.000 0.203 51 Q C 1.837 177.648 176.000 -0.316 0.000 0.970 51 Q CA 1.713 57.378 55.803 -0.230 0.000 0.865 51 Q CB -0.592 27.973 28.738 -0.287 0.000 0.922 51 Q HN 0.356 nan 8.270 nan 0.000 0.445 52 A N 0.213 122.839 122.820 -0.322 0.000 1.873 52 A HA -0.151 4.169 4.320 0.000 0.000 0.215 52 A C 2.092 179.630 177.584 -0.076 0.000 1.186 52 A CA 1.341 53.224 52.037 -0.256 0.000 0.616 52 A CB -0.401 18.526 19.000 -0.121 0.000 0.823 52 A HN 0.389 nan 8.150 nan 0.000 0.442 53 R N -0.340 120.123 120.500 -0.060 0.000 2.096 53 R HA -0.135 4.205 4.340 0.000 0.000 0.240 53 R C 1.999 178.287 176.300 -0.020 0.000 1.139 53 R CA 1.788 57.874 56.100 -0.024 0.000 0.952 53 R CB -0.843 29.442 30.300 -0.026 0.000 0.854 53 R HN 0.405 nan 8.270 nan 0.000 0.436 54 V N 0.927 120.817 119.914 -0.040 0.000 2.287 54 V HA -0.257 3.863 4.120 0.000 0.000 0.248 54 V C 2.439 178.527 176.094 -0.009 0.000 1.053 54 V CA 1.964 64.247 62.300 -0.028 0.000 1.027 54 V CB -1.075 30.722 31.823 -0.043 0.000 0.646 54 V HN 0.452 nan 8.190 nan 0.000 0.447 55 A N 0.092 122.903 122.820 -0.014 0.000 1.948 55 A HA -0.172 4.148 4.320 0.000 0.000 0.220 55 A C 2.335 179.962 177.584 0.073 0.000 1.177 55 A CA 2.295 54.361 52.037 0.049 0.000 0.636 55 A CB -0.750 18.314 19.000 0.106 0.000 0.815 55 A HN 0.409 nan 8.150 nan 0.000 0.449 56 V N -0.610 119.342 119.914 0.063 0.000 2.719 56 V HA -0.151 3.969 4.120 0.000 0.000 0.252 56 V C 2.459 178.573 176.094 0.034 0.000 1.065 56 V CA 1.848 64.182 62.300 0.058 0.000 1.086 56 V CB -0.778 31.079 31.823 0.058 0.000 0.700 56 V HN 0.511 nan 8.190 nan 0.000 0.467 57 R N 0.060 120.574 120.500 0.023 0.000 2.127 57 R HA 0.026 4.366 4.340 0.000 0.000 0.217 57 R C 2.196 178.505 176.300 0.015 0.000 1.074 57 R CA 0.703 56.812 56.100 0.015 0.000 0.991 57 R CB -0.256 30.048 30.300 0.007 0.000 0.895 57 R HN 0.534 nan 8.270 nan 0.000 0.450 58 N N 0.729 119.440 118.700 0.018 0.000 2.043 58 N HA -0.145 4.595 4.740 0.000 0.000 0.193 58 N C 1.914 177.436 175.510 0.020 0.000 1.037 58 N CA 1.504 54.564 53.050 0.018 0.000 0.851 58 N CB -0.295 38.206 38.487 0.023 0.000 1.027 58 N HN -0.005 nan 8.380 nan 0.000 0.422 59 V N 1.653 121.583 119.914 0.026 0.000 2.469 59 V HA -0.199 3.921 4.120 0.000 0.000 0.251 59 V C 2.501 178.605 176.094 0.017 0.000 1.064 59 V CA 1.493 63.807 62.300 0.023 0.000 1.066 59 V CB -0.573 31.267 31.823 0.028 0.000 0.667 59 V HN 0.321 nan 8.190 nan 0.000 0.461 60 R N 0.703 121.213 120.500 0.016 0.000 2.090 60 R HA -0.045 4.295 4.340 0.000 0.000 0.228 60 R C 1.944 178.250 176.300 0.010 0.000 1.110 60 R CA 1.024 57.131 56.100 0.012 0.000 0.973 60 R CB 0.017 30.324 30.300 0.012 0.000 0.869 60 R HN 0.448 nan 8.270 nan 0.000 0.440 61 R N -0.117 120.389 120.500 0.010 0.000 2.480 61 R HA 0.150 4.490 4.340 0.000 0.000 0.277 61 R C 0.161 176.466 176.300 0.008 0.000 1.008 61 R CA -0.032 56.072 56.100 0.007 0.000 1.090 61 R CB 0.450 30.754 30.300 0.006 0.000 1.234 61 R HN 0.232 nan 8.270 nan 0.000 0.549 62 D N -0.433 119.972 120.400 0.009 0.000 2.559 62 D HA 0.138 4.778 4.640 0.000 0.000 0.296 62 D C 1.348 177.653 176.300 0.008 0.000 1.118 62 D CA 0.348 54.354 54.000 0.009 0.000 0.967 62 D CB 0.408 41.215 40.800 0.011 0.000 1.607 62 D HN 0.164 nan 8.370 nan 0.000 0.493 63 A N 1.058 123.884 122.820 0.009 0.000 2.067 63 A HA -0.098 4.222 4.320 0.000 0.000 0.217 63 A C 1.773 179.361 177.584 0.006 0.000 1.156 63 A CA 1.296 53.337 52.037 0.007 0.000 0.683 63 A CB -0.440 18.564 19.000 0.008 0.000 0.808 63 A HN 0.183 nan 8.150 nan 0.000 0.455 64 N N 0.422 119.126 118.700 0.006 0.000 2.135 64 N HA -0.135 4.605 4.740 0.000 0.000 0.186 64 N C 1.050 176.563 175.510 0.004 0.000 1.027 64 N CA 1.648 54.701 53.050 0.005 0.000 0.849 64 N CB -0.168 38.322 38.487 0.005 0.000 1.002 64 N HN 0.309 nan 8.380 nan 0.000 0.425 65 D N 0.109 120.511 120.400 0.004 0.000 2.264 65 D HA -0.087 4.553 4.640 0.000 0.000 0.208 65 D C 1.335 177.637 176.300 0.004 0.000 0.966 65 D CA 0.728 54.730 54.000 0.004 0.000 0.864 65 D CB -0.024 40.778 40.800 0.004 0.000 0.933 65 D HN 0.431 nan 8.370 nan 0.000 0.499 66 K N 0.152 120.554 120.400 0.004 0.000 2.288 66 K HA -0.004 4.316 4.320 0.000 0.000 0.201 66 K C 1.750 178.352 176.600 0.003 0.000 1.048 66 K CA 0.348 56.637 56.287 0.004 0.000 0.956 66 K CB 0.639 33.141 32.500 0.004 0.000 0.746 66 K HN 0.036 nan 8.250 nan 0.000 0.461 67 V N 0.537 120.453 119.914 0.003 0.000 3.048 67 V HA -0.052 4.068 4.120 0.000 0.000 0.241 67 V C 2.090 178.185 176.094 0.002 0.000 1.129 67 V CA 0.574 62.875 62.300 0.003 0.000 1.128 67 V CB 0.085 31.910 31.823 0.003 0.000 0.849 67 V HN 0.158 nan 8.190 nan 0.000 0.475 68 K N 1.378 121.779 120.400 0.003 0.000 2.032 68 K HA -0.159 4.161 4.320 0.000 0.000 0.209 68 K C 1.840 178.441 176.600 0.002 0.000 1.048 68 K CA 1.915 58.204 56.287 0.002 0.000 0.927 68 K CB -0.228 32.274 32.500 0.002 0.000 0.712 68 K HN 0.423 nan 8.250 nan 0.000 0.441 69 A N 0.733 123.554 122.820 0.002 0.000 2.238 69 A HA 0.013 4.333 4.320 0.000 0.000 0.208 69 A C 1.650 179.235 177.584 0.002 0.000 1.177 69 A CA 0.330 52.368 52.037 0.002 0.000 0.804 69 A CB -0.098 18.904 19.000 0.002 0.000 0.823 69 A HN 0.378 nan 8.150 nan 0.000 0.482 70 L N -0.881 120.344 121.223 0.002 0.000 2.316 70 L HA 0.192 4.532 4.340 0.000 0.000 0.207 70 L C 1.669 178.540 176.870 0.002 0.000 1.070 70 L CA 1.207 56.048 54.840 0.002 0.000 0.820 70 L CB -0.240 41.821 42.059 0.002 0.000 0.992 70 L HN 0.318 nan 8.230 nan 0.000 0.466 71 L N -2.264 118.960 121.223 0.002 0.000 2.599 71 L HA 0.245 4.585 4.340 0.000 0.000 0.230 71 L C 1.824 178.695 176.870 0.001 0.000 1.141 71 L CA 1.017 55.857 54.840 0.001 0.000 0.877 71 L CB -1.086 40.974 42.059 0.002 0.000 1.009 71 L HN 0.026 nan 8.230 nan 0.000 0.447 72 K N 0.326 120.727 120.400 0.001 0.000 2.356 72 K HA 0.065 4.385 4.320 0.000 0.000 0.195 72 K C 0.693 177.293 176.600 0.001 0.000 1.037 72 K CA 0.458 56.746 56.287 0.001 0.000 1.014 72 K CB -0.002 32.498 32.500 0.001 0.000 0.815 72 K HN 0.322 nan 8.250 nan 0.000 0.507 73 D N 2.178 122.579 120.400 0.001 0.000 2.663 73 D HA -0.001 4.639 4.640 0.000 0.000 0.243 73 D C -0.636 175.664 176.300 0.001 0.000 1.218 73 D CA 0.158 54.159 54.000 0.001 0.000 0.846 73 D CB 0.058 40.859 40.800 0.001 0.000 1.014 73 D HN 0.059 nan 8.370 nan 0.000 0.476 74 K N 0.465 120.865 120.400 0.001 0.000 3.619 74 K HA -0.224 4.096 4.320 0.000 0.000 0.275 74 K C 0.278 176.878 176.600 0.001 0.000 0.993 74 K CA 0.542 56.829 56.287 0.001 0.000 0.787 74 K CB -1.329 31.171 32.500 0.001 0.000 1.431 74 K HN 0.424 nan 8.250 nan 0.000 0.451 75 E N -0.447 119.754 120.200 0.001 0.000 2.684 75 E HA 0.286 4.636 4.350 0.000 0.000 0.204 75 E C 0.206 176.807 176.600 0.001 0.000 0.900 75 E CA -0.114 56.286 56.400 0.001 0.000 1.481 75 E CB 0.728 30.428 29.700 0.001 0.000 1.468 75 E HN 0.253 nan 8.360 nan 0.000 0.778 76 I N 2.130 122.700 120.570 0.001 0.000 2.499 76 I HA 0.181 4.351 4.170 0.000 0.000 0.288 76 I C 0.203 176.321 176.117 0.001 0.000 1.048 76 I CA -0.591 60.710 61.300 0.001 0.000 1.062 76 I CB 1.918 39.919 38.000 0.001 0.000 1.238 76 I HN 0.108 nan 8.210 nan 0.000 0.426 77 S N 5.793 121.493 115.700 0.001 0.000 2.596 77 S HA 0.347 4.817 4.470 0.000 0.000 0.262 77 S C 0.423 175.024 174.600 0.001 0.000 1.218 77 S CA -0.623 57.577 58.200 0.001 0.000 0.998 77 S CB 0.753 63.954 63.200 0.001 0.000 1.060 77 S HN 0.560 nan 8.310 nan 0.000 0.552 78 E N 0.261 120.462 120.200 0.001 0.000 4.068 78 E HA 0.084 4.434 4.350 0.000 0.000 0.355 78 E C -0.096 176.504 176.600 0.001 0.000 1.511 78 E CA -0.098 56.303 56.400 0.001 0.000 1.957 78 E CB -0.191 29.510 29.700 0.001 0.000 1.345 78 E HN 0.719 nan 8.360 nan 0.000 0.796 79 D N -0.404 119.997 120.400 0.001 0.000 2.921 79 D HA -0.181 4.459 4.640 0.000 0.000 0.202 79 D C 0.446 176.747 176.300 0.001 0.000 1.082 79 D CA 1.499 55.499 54.000 0.001 0.000 1.014 79 D CB -0.795 40.006 40.800 0.001 0.000 1.120 79 D HN 0.426 nan 8.370 nan 0.000 0.416 80 D N -0.317 120.084 120.400 0.001 0.000 2.423 80 D HA -0.018 4.622 4.640 0.000 0.000 0.208 80 D C 1.453 177.755 176.300 0.002 0.000 1.068 80 D CA -0.147 53.853 54.000 0.002 0.000 0.860 80 D CB 0.275 41.076 40.800 0.002 0.000 0.992 80 D HN 0.157 nan 8.370 nan 0.000 0.504 81 D N 1.288 121.689 120.400 0.002 0.000 2.084 81 D HA -0.096 4.544 4.640 0.000 0.000 0.194 81 D C 2.084 178.386 176.300 0.002 0.000 0.990 81 D CA 0.849 54.850 54.000 0.002 0.000 0.826 81 D CB 0.266 41.067 40.800 0.002 0.000 0.971 81 D HN 0.034 nan 8.370 nan 0.000 0.453 82 R N 0.644 121.145 120.500 0.002 0.000 2.148 82 R HA -0.025 4.315 4.340 0.000 0.000 0.223 82 R C 2.241 178.542 176.300 0.002 0.000 1.088 82 R CA 0.263 56.364 56.100 0.002 0.000 0.985 82 R CB -0.511 29.790 30.300 0.002 0.000 0.880 82 R HN 0.268 nan 8.270 nan 0.000 0.451 83 R N 1.257 121.758 120.500 0.002 0.000 2.115 83 R HA -0.087 4.253 4.340 0.000 0.000 0.230 83 R C 1.816 178.117 176.300 0.003 0.000 1.111 83 R CA 1.877 57.979 56.100 0.002 0.000 0.976 83 R CB 0.030 30.331 30.300 0.002 0.000 0.870 83 R HN 0.234 nan 8.270 nan 0.000 0.445 84 S N 0.215 115.916 115.700 0.003 0.000 2.414 84 S HA -0.048 4.422 4.470 0.000 0.000 0.227 84 S C 1.844 176.446 174.600 0.004 0.000 1.022 84 S CA 0.240 58.442 58.200 0.003 0.000 0.958 84 S CB 0.001 63.203 63.200 0.003 0.000 0.797 84 S HN 0.290 nan 8.310 nan 0.000 0.493 85 Q N 1.848 121.650 119.800 0.004 0.000 2.016 85 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 85 Q C 1.475 177.478 176.000 0.004 0.000 0.978 85 Q CA 1.517 57.323 55.803 0.004 0.000 0.833 85 Q CB -0.683 28.057 28.738 0.004 0.000 0.895 85 Q HN 0.617 nan 8.270 nan 0.000 0.427 86 D N 0.553 120.955 120.400 0.004 0.000 2.351 86 D HA -0.128 4.512 4.640 0.000 0.000 0.216 86 D C 1.111 177.414 176.300 0.004 0.000 0.968 86 D CA 0.781 54.783 54.000 0.004 0.000 0.899 86 D CB -0.083 40.719 40.800 0.003 0.000 0.907 86 D HN 0.237 nan 8.370 nan 0.000 0.514 87 D N 0.007 120.409 120.400 0.004 0.000 2.216 87 D HA -0.102 4.538 4.640 0.000 0.000 0.208 87 D C 2.180 178.483 176.300 0.005 0.000 0.960 87 D CA 0.600 54.602 54.000 0.004 0.000 0.861 87 D CB 0.412 41.214 40.800 0.004 0.000 0.985 87 D HN 0.130 nan 8.370 nan 0.000 0.493 88 V N -1.331 118.587 119.914 0.006 0.000 2.951 88 V HA -0.011 4.109 4.120 0.000 0.000 0.255 88 V C 1.876 177.975 176.094 0.009 0.000 1.088 88 V CA 0.683 62.987 62.300 0.008 0.000 1.109 88 V CB -0.294 31.534 31.823 0.008 0.000 0.724 88 V HN -0.012 nan 8.190 nan 0.000 0.471 89 Q N 0.809 120.614 119.800 0.007 0.000 2.079 89 Q HA -0.051 4.289 4.340 0.000 0.000 0.200 89 Q C 2.206 178.211 176.000 0.008 0.000 0.974 89 Q CA 1.364 57.172 55.803 0.008 0.000 0.840 89 Q CB -0.505 28.236 28.738 0.006 0.000 0.898 89 Q HN 0.510 nan 8.270 nan 0.000 0.430 90 K N 0.639 121.043 120.400 0.007 0.000 2.442 90 K HA -0.008 4.312 4.320 0.000 0.000 0.198 90 K C 1.952 178.557 176.600 0.008 0.000 1.044 90 K CA 0.546 56.837 56.287 0.007 0.000 0.948 90 K CB 0.039 32.542 32.500 0.005 0.000 0.762 90 K HN 0.271 nan 8.250 nan 0.000 0.472 91 L N -1.282 119.947 121.223 0.010 0.000 2.388 91 L HA 0.039 4.379 4.340 0.000 0.000 0.209 91 L C 2.112 178.991 176.870 0.016 0.000 1.061 91 L CA 0.439 55.286 54.840 0.012 0.000 0.834 91 L CB -0.631 41.434 42.059 0.011 0.000 1.029 91 L HN -0.104 nan 8.230 nan 0.000 0.473 92 T N -0.273 114.291 114.554 0.016 0.000 2.732 92 T HA -0.120 4.230 4.350 0.000 0.000 0.261 92 T C 1.420 176.131 174.700 0.018 0.000 1.040 92 T CA 1.510 63.621 62.100 0.019 0.000 1.145 92 T CB -0.166 68.711 68.868 0.016 0.000 0.866 92 T HN 0.256 nan 8.240 nan 0.000 0.427 93 D N 1.596 122.004 120.400 0.014 0.000 2.117 93 D HA -0.019 4.621 4.640 0.000 0.000 0.197 93 D C 2.319 178.627 176.300 0.014 0.000 0.987 93 D CA 1.186 55.193 54.000 0.012 0.000 0.829 93 D CB -0.474 40.332 40.800 0.010 0.000 0.961 93 D HN 0.398 nan 8.370 nan 0.000 0.460 94 A N 1.184 124.012 122.820 0.014 0.000 1.902 94 A HA -0.019 4.301 4.320 0.000 0.000 0.217 94 A C 2.337 179.932 177.584 0.019 0.000 1.181 94 A CA 2.143 54.188 52.037 0.014 0.000 0.623 94 A CB -0.681 18.326 19.000 0.011 0.000 0.818 94 A HN 0.238 nan 8.150 nan 0.000 0.443 95 A N 0.105 122.939 122.820 0.024 0.000 1.858 95 A HA -0.107 4.213 4.320 0.000 0.000 0.216 95 A C 2.112 179.718 177.584 0.037 0.000 1.190 95 A CA 1.592 53.650 52.037 0.035 0.000 0.617 95 A CB -0.679 18.349 19.000 0.045 0.000 0.827 95 A HN 0.482 nan 8.150 nan 0.000 0.443 96 I N -0.303 120.285 120.570 0.031 0.000 2.361 96 I HA -0.268 3.902 4.170 0.000 0.000 0.251 96 I C 2.516 178.647 176.117 0.022 0.000 1.133 96 I CA 1.821 63.137 61.300 0.026 0.000 1.413 96 I CB -0.211 37.801 38.000 0.019 0.000 1.073 96 I HN 0.432 nan 8.210 nan 0.000 0.424 97 K N 1.655 122.067 120.400 0.019 0.000 2.147 97 K HA -0.185 4.135 4.320 0.000 0.000 0.205 97 K C 1.923 178.534 176.600 0.018 0.000 1.049 97 K CA 1.369 57.666 56.287 0.016 0.000 0.936 97 K CB 0.103 32.611 32.500 0.013 0.000 0.722 97 K HN 0.297 nan 8.250 nan 0.000 0.446 98 K N 0.164 120.578 120.400 0.022 0.000 2.186 98 K HA 0.004 4.324 4.320 0.000 0.000 0.202 98 K C 2.037 178.655 176.600 0.031 0.000 1.052 98 K CA 0.535 56.836 56.287 0.024 0.000 0.965 98 K CB 0.069 32.584 32.500 0.025 0.000 0.746 98 K HN 0.079 nan 8.250 nan 0.000 0.457 99 I N 2.108 122.701 120.570 0.038 0.000 2.142 99 I HA -0.208 3.962 4.170 0.000 0.000 0.240 99 I C 2.164 178.299 176.117 0.029 0.000 1.078 99 I CA 1.540 62.865 61.300 0.043 0.000 1.343 99 I CB -1.047 36.980 38.000 0.046 0.000 1.046 99 I HN 0.153 nan 8.210 nan 0.000 0.405 100 E N 0.993 121.206 120.200 0.021 0.000 2.110 100 E HA -0.138 4.212 4.350 0.000 0.000 0.193 100 E C 2.303 178.913 176.600 0.016 0.000 0.988 100 E CA 1.421 57.830 56.400 0.016 0.000 0.804 100 E CB -0.294 29.414 29.700 0.012 0.000 0.745 100 E HN 0.486 nan 8.360 nan 0.000 0.458 101 A N 1.213 124.043 122.820 0.017 0.000 1.930 101 A HA 0.001 4.321 4.320 0.000 0.000 0.217 101 A C 2.380 179.974 177.584 0.017 0.000 1.175 101 A CA 1.788 53.834 52.037 0.015 0.000 0.627 101 A CB -0.406 18.603 19.000 0.014 0.000 0.815 101 A HN 0.259 nan 8.150 nan 0.000 0.443 102 A N -0.249 122.584 122.820 0.022 0.000 1.897 102 A HA 0.054 4.374 4.320 0.000 0.000 0.215 102 A C 2.074 179.672 177.584 0.022 0.000 1.181 102 A CA 1.259 53.310 52.037 0.024 0.000 0.620 102 A CB -0.510 18.509 19.000 0.032 0.000 0.821 102 A HN 0.417 nan 8.150 nan 0.000 0.443 103 L N -0.687 120.549 121.223 0.021 0.000 2.191 103 L HA -0.194 4.146 4.340 0.000 0.000 0.212 103 L C 3.005 179.883 176.870 0.015 0.000 1.103 103 L CA 1.242 56.092 54.840 0.017 0.000 0.769 103 L CB -0.846 41.221 42.059 0.014 0.000 0.908 103 L HN 0.492 nan 8.230 nan 0.000 0.438 104 A N 0.159 122.988 122.820 0.014 0.000 1.972 104 A HA -0.193 4.127 4.320 0.000 0.000 0.219 104 A C 1.808 179.401 177.584 0.014 0.000 1.169 104 A CA 1.781 53.826 52.037 0.013 0.000 0.635 104 A CB -0.277 18.730 19.000 0.012 0.000 0.810 104 A HN 0.426 nan 8.150 nan 0.000 0.446 105 D N -0.501 119.909 120.400 0.015 0.000 2.216 105 D HA -0.071 4.569 4.640 0.000 0.000 0.208 105 D C 1.839 178.150 176.300 0.018 0.000 0.960 105 D CA 1.174 55.184 54.000 0.016 0.000 0.861 105 D CB -0.347 40.462 40.800 0.016 0.000 0.985 105 D HN 0.535 nan 8.370 nan 0.000 0.493 106 K N 0.919 121.330 120.400 0.018 0.000 2.057 106 K HA -0.193 4.127 4.320 0.000 0.000 0.207 106 K C 1.930 178.540 176.600 0.017 0.000 1.049 106 K CA 1.205 57.503 56.287 0.019 0.000 0.931 106 K CB 0.150 32.661 32.500 0.019 0.000 0.714 106 K HN -0.140 nan 8.250 nan 0.000 0.440 107 E N 0.649 120.858 120.200 0.015 0.000 2.204 107 E HA -0.088 4.262 4.350 0.000 0.000 0.195 107 E C 1.402 178.013 176.600 0.019 0.000 0.990 107 E CA 1.347 57.755 56.400 0.014 0.000 0.821 107 E CB -0.166 29.540 29.700 0.011 0.000 0.750 107 E HN 0.388 nan 8.360 nan 0.000 0.477 108 A N -0.070 122.762 122.820 0.020 0.000 2.168 108 A HA -0.034 4.286 4.320 0.000 0.000 0.215 108 A C 1.798 179.401 177.584 0.032 0.000 1.152 108 A CA 1.143 53.195 52.037 0.024 0.000 0.716 108 A CB -0.206 18.806 19.000 0.020 0.000 0.794 108 A HN 0.302 nan 8.150 nan 0.000 0.465 109 E N -0.641 119.578 120.200 0.031 0.000 2.206 109 E HA 0.153 4.503 4.350 0.000 0.000 0.195 109 E C 1.589 178.216 176.600 0.046 0.000 0.935 109 E CA 0.056 56.479 56.400 0.040 0.000 0.875 109 E CB -0.004 29.716 29.700 0.033 0.000 0.841 109 E HN 0.542 nan 8.360 nan 0.000 0.477 110 L N 0.513 121.754 121.223 0.030 0.000 2.275 110 L HA -0.013 4.327 4.340 0.000 0.000 0.215 110 L C 2.352 179.232 176.870 0.017 0.000 1.119 110 L CA 0.838 55.687 54.840 0.016 0.000 0.790 110 L CB -0.118 41.942 42.059 0.003 0.000 0.919 110 L HN 0.199 nan 8.230 nan 0.000 0.443 111 M N -1.319 118.302 119.600 0.035 0.000 2.367 111 M HA -0.020 4.460 4.480 0.000 0.000 0.256 111 M C 1.887 178.244 176.300 0.094 0.000 1.091 111 M CA 0.456 55.783 55.300 0.046 0.000 1.049 111 M CB 0.496 33.115 32.600 0.032 0.000 1.406 111 M HN 0.133 nan 8.290 nan 0.000 0.498 112 Q N 1.062 120.922 119.800 0.099 0.000 1.856 112 Q HA -0.131 4.209 4.340 0.000 0.000 0.233 112 Q C 0.365 176.496 176.000 0.217 0.000 0.995 112 Q CA 2.146 58.017 55.803 0.114 0.000 0.877 112 Q CB 0.060 28.846 28.738 0.081 0.000 0.937 112 Q HN 0.345 nan 8.270 nan 0.000 0.423 113 F N 0.000 119.951 119.950 0.002 0.000 2.286 113 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 113 F CA 0.000 58.001 58.000 0.002 0.000 1.383 113 F CB 0.000 39.001 39.000 0.002 0.000 1.145 113 F HN 0.000 nan 8.300 nan 0.000 0.574