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 2wdn_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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 E N 2.273 122.443 120.200 -0.051 0.000 2.352 2 E HA 0.818 5.168 4.350 -0.000 0.000 0.280 2 E C -1.875 174.588 176.600 -0.230 0.000 0.930 2 E CA -1.165 55.169 56.400 -0.111 0.000 0.765 2 E CB 1.771 31.420 29.700 -0.085 0.000 1.219 2 E HN 0.897 nan 8.360 nan 0.000 0.434 3 A N 2.827 125.477 122.820 -0.283 0.000 2.317 3 A HA 0.551 4.871 4.320 -0.000 0.000 0.327 3 A C -0.568 176.876 177.584 -0.234 0.000 1.178 3 A CA -0.771 51.023 52.037 -0.405 0.000 0.817 3 A CB 1.301 20.064 19.000 -0.395 0.000 1.189 3 A HN 0.579 nan 8.150 nan 0.000 0.489 4 K N 1.647 121.936 120.400 -0.185 0.000 2.118 4 K HA 0.710 5.030 4.320 -0.000 0.000 0.254 4 K C 0.350 176.897 176.600 -0.088 0.000 0.961 4 K CA -0.057 56.159 56.287 -0.117 0.000 0.876 4 K CB 1.617 34.075 32.500 -0.071 0.000 1.077 4 K HN 0.771 nan 8.250 nan 0.000 0.440 5 A N 3.057 125.828 122.820 -0.082 0.000 3.515 5 A HA 0.621 4.941 4.320 -0.000 0.000 0.195 5 A C -0.394 177.166 177.584 -0.040 0.000 1.726 5 A CA -0.389 51.612 52.037 -0.060 0.000 1.882 5 A CB 0.002 18.960 19.000 -0.069 0.000 1.472 5 A HN 0.786 nan 8.150 nan 0.000 0.476 6 I N -1.926 118.626 120.570 -0.030 0.000 6.500 6 I HA 0.005 4.175 4.170 -0.000 0.000 0.200 6 I C -0.569 175.530 176.117 -0.029 0.000 1.826 6 I CA 0.363 61.653 61.300 -0.017 0.000 2.037 6 I CB -0.933 37.052 38.000 -0.025 0.000 3.498 6 I HN 0.890 nan 8.210 nan 0.000 0.169 7 A N 7.737 130.549 122.820 -0.014 0.000 2.360 7 A HA 0.747 5.067 4.320 -0.000 0.000 0.309 7 A C 0.104 177.690 177.584 0.004 0.000 1.311 7 A CA -0.605 51.420 52.037 -0.021 0.000 0.805 7 A CB 0.869 19.857 19.000 -0.021 0.000 1.144 7 A HN 0.595 nan 8.150 nan 0.000 0.486 8 R N 0.694 121.171 120.500 -0.038 0.000 2.580 8 R HA 0.298 4.638 4.340 -0.000 0.000 0.267 8 R C -0.327 176.118 176.300 0.242 0.000 1.125 8 R CA -0.481 55.616 56.100 -0.005 0.000 1.188 8 R CB 0.158 30.321 30.300 -0.228 0.000 1.155 8 R HN 0.784 nan 8.270 nan 0.000 0.586 9 Y N -0.409 120.027 120.300 0.226 0.000 3.220 9 Y HA -0.320 4.230 4.550 0.000 0.000 0.214 9 Y C 1.623 177.523 175.900 -0.001 0.000 1.166 9 Y CA -0.384 57.786 58.100 0.117 0.000 1.264 9 Y CB -1.476 37.017 38.460 0.054 0.000 1.324 9 Y HN 0.402 nan 8.280 nan 0.000 0.586 10 V N -0.208 119.757 119.914 0.086 0.000 2.218 10 V HA -0.357 3.763 4.120 -0.000 0.000 0.251 10 V C 1.834 177.801 176.094 -0.212 0.000 1.057 10 V CA 2.471 64.685 62.300 -0.143 0.000 1.022 10 V CB -0.324 31.370 31.823 -0.214 0.000 0.645 10 V HN 0.694 nan 8.190 nan 0.000 0.451 11 R N -0.609 119.798 120.500 -0.154 0.000 2.887 11 R HA -0.025 4.315 4.340 -0.000 0.000 0.270 11 R C -1.033 175.222 176.300 -0.076 0.000 1.066 11 R CA 0.494 56.530 56.100 -0.107 0.000 0.682 11 R CB -1.480 28.779 30.300 -0.069 0.000 1.409 11 R HN 0.572 nan 8.270 nan 0.000 0.370 12 I N -0.113 120.421 120.570 -0.060 0.000 2.828 12 I HA 0.206 4.376 4.170 -0.000 0.000 0.295 12 I C -0.261 175.858 176.117 0.004 0.000 1.459 12 I CA -0.431 60.884 61.300 0.025 0.000 1.015 12 I CB 2.151 40.214 38.000 0.105 0.000 1.345 12 I HN 0.224 nan 8.210 nan 0.000 0.449 13 S N 6.511 122.224 115.700 0.021 0.000 2.549 13 S HA 0.290 4.760 4.470 -0.000 0.000 0.283 13 S C -1.875 172.732 174.600 0.011 0.000 1.320 13 S CA -0.721 57.481 58.200 0.003 0.000 1.058 13 S CB 1.203 64.408 63.200 0.009 0.000 0.882 13 S HN 0.447 nan 8.310 nan 0.000 0.498 14 P HA -0.075 nan 4.420 nan 0.000 0.213 14 P C 1.560 178.872 177.300 0.020 0.000 1.170 14 P CA 1.025 64.127 63.100 0.003 0.000 0.898 14 P CB 0.024 31.712 31.700 -0.020 0.000 0.787 15 R N -0.037 120.470 120.500 0.011 0.000 2.174 15 R HA -0.217 4.123 4.340 -0.000 0.000 0.253 15 R C 2.018 178.335 176.300 0.029 0.000 1.165 15 R CA 1.631 57.742 56.100 0.017 0.000 0.984 15 R CB -0.211 30.095 30.300 0.010 0.000 0.873 15 R HN 0.215 nan 8.270 nan 0.000 0.456 16 K N -0.194 120.227 120.400 0.036 0.000 1.967 16 K HA -0.113 4.207 4.320 -0.000 0.000 0.212 16 K C 2.119 178.756 176.600 0.061 0.000 1.044 16 K CA 1.646 57.962 56.287 0.048 0.000 0.942 16 K CB -0.814 31.721 32.500 0.060 0.000 0.726 16 K HN 0.215 nan 8.250 nan 0.000 0.440 17 V N 0.486 120.447 119.914 0.079 0.000 2.469 17 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 17 V C 2.199 178.336 176.094 0.072 0.000 1.064 17 V CA 1.548 63.904 62.300 0.093 0.000 1.066 17 V CB -0.786 31.110 31.823 0.121 0.000 0.667 17 V HN 0.226 nan 8.190 nan 0.000 0.461 18 R N -0.102 120.434 120.500 0.060 0.000 2.103 18 R HA -0.117 4.223 4.340 -0.000 0.000 0.242 18 R C 2.125 178.454 176.300 0.048 0.000 1.142 18 R CA 1.890 58.023 56.100 0.055 0.000 0.960 18 R CB -0.719 29.609 30.300 0.047 0.000 0.858 18 R HN 0.435 nan 8.270 nan 0.000 0.439 19 L N -0.042 121.208 121.223 0.044 0.000 2.349 19 L HA -0.139 4.201 4.340 -0.000 0.000 0.220 19 L C 1.930 178.823 176.870 0.039 0.000 1.130 19 L CA 1.329 56.191 54.840 0.038 0.000 0.791 19 L CB -0.284 41.797 42.059 0.035 0.000 0.918 19 L HN 0.027 nan 8.230 nan 0.000 0.444 20 V N -2.655 117.285 119.914 0.045 0.000 2.690 20 V HA -0.039 4.081 4.120 -0.000 0.000 0.240 20 V C 2.199 178.315 176.094 0.037 0.000 1.078 20 V CA 0.619 62.944 62.300 0.042 0.000 1.102 20 V CB 0.333 32.186 31.823 0.050 0.000 0.800 20 V HN 0.100 nan 8.190 nan 0.000 0.479 21 V N 0.689 120.628 119.914 0.042 0.000 2.255 21 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 21 V C 2.258 178.366 176.094 0.024 0.000 1.051 21 V CA 2.397 64.715 62.300 0.031 0.000 1.018 21 V CB -0.723 31.126 31.823 0.043 0.000 0.641 21 V HN 0.547 nan 8.190 nan 0.000 0.445 22 D N -0.227 120.193 120.400 0.032 0.000 2.271 22 D HA -0.151 4.489 4.640 -0.000 0.000 0.207 22 D C 1.743 178.058 176.300 0.025 0.000 0.983 22 D CA 0.897 54.914 54.000 0.029 0.000 0.878 22 D CB -0.231 40.588 40.800 0.033 0.000 0.920 22 D HN 0.343 nan 8.370 nan 0.000 0.479 23 L N 0.463 121.702 121.223 0.026 0.000 2.478 23 L HA 0.090 4.430 4.340 -0.000 0.000 0.223 23 L C 1.568 178.453 176.870 0.025 0.000 1.140 23 L CA 0.869 55.725 54.840 0.027 0.000 0.842 23 L CB -0.047 42.030 42.059 0.031 0.000 0.953 23 L HN 0.138 nan 8.230 nan 0.000 0.452 24 I N -4.502 116.078 120.570 0.017 0.000 4.338 24 I HA 0.260 4.430 4.170 -0.000 0.000 0.329 24 I C 0.785 176.902 176.117 0.001 0.000 1.378 24 I CA -0.566 60.742 61.300 0.013 0.000 1.170 24 I CB -0.115 37.888 38.000 0.005 0.000 1.206 24 I HN -0.100 nan 8.210 nan 0.000 0.432 25 R N 2.232 122.730 120.500 -0.003 0.000 2.522 25 R HA 0.303 4.643 4.340 -0.000 0.000 0.284 25 R C 1.296 177.601 176.300 0.009 0.000 1.032 25 R CA 1.602 57.691 56.100 -0.019 0.000 1.049 25 R CB 0.408 30.700 30.300 -0.012 0.000 0.956 25 R HN 0.582 nan 8.270 nan 0.000 0.422 26 G N 3.159 111.961 108.800 0.004 0.000 2.267 26 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 26 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 26 G C -0.191 174.819 174.900 0.183 0.000 0.998 26 G CA 0.424 45.585 45.100 0.101 0.000 0.620 26 G HN 0.573 nan 8.290 nan 0.000 0.529 27 K N 1.236 121.703 120.400 0.112 0.000 2.107 27 K HA 0.523 4.843 4.320 -0.000 0.000 0.251 27 K C 0.858 177.561 176.600 0.171 0.000 1.012 27 K CA 0.202 56.563 56.287 0.123 0.000 0.920 27 K CB 0.943 33.485 32.500 0.070 0.000 1.033 27 K HN 0.522 nan 8.250 nan 0.000 0.478 28 S N 1.053 116.844 115.700 0.153 0.000 2.549 28 S HA -0.003 4.467 4.470 -0.000 0.000 0.279 28 S C 1.142 175.804 174.600 0.103 0.000 1.321 28 S CA -0.747 57.550 58.200 0.163 0.000 1.054 28 S CB 0.706 63.967 63.200 0.101 0.000 0.899 28 S HN 0.638 nan 8.310 nan 0.000 0.497 29 L N 1.843 123.126 121.223 0.099 0.000 2.034 29 L HA -0.192 4.148 4.340 -0.000 0.000 0.217 29 L C 2.528 179.422 176.870 0.040 0.000 1.077 29 L CA 2.371 57.240 54.840 0.048 0.000 0.769 29 L CB -1.086 40.996 42.059 0.039 0.000 0.890 29 L HN 1.009 nan 8.230 nan 0.000 0.435 30 E N -0.303 119.925 120.200 0.046 0.000 2.058 30 E HA -0.314 4.036 4.350 -0.000 0.000 0.194 30 E C 2.087 178.712 176.600 0.041 0.000 0.997 30 E CA 1.956 58.379 56.400 0.038 0.000 0.801 30 E CB -0.109 29.613 29.700 0.035 0.000 0.746 30 E HN 0.804 nan 8.360 nan 0.000 0.450 31 E N -0.181 120.047 120.200 0.047 0.000 2.033 31 E HA -0.105 4.245 4.350 -0.000 0.000 0.189 31 E C 2.094 178.723 176.600 0.048 0.000 0.979 31 E CA 0.921 57.350 56.400 0.049 0.000 0.802 31 E CB -0.229 29.502 29.700 0.050 0.000 0.763 31 E HN 0.245 nan 8.360 nan 0.000 0.449 32 A N 1.811 124.656 122.820 0.043 0.000 1.940 32 A HA -0.298 4.022 4.320 -0.000 0.000 0.221 32 A C 2.192 179.792 177.584 0.026 0.000 1.190 32 A CA 2.055 54.111 52.037 0.032 0.000 0.647 32 A CB -0.750 18.261 19.000 0.018 0.000 0.821 32 A HN 0.272 nan 8.150 nan 0.000 0.457 33 R N -0.565 119.948 120.500 0.023 0.000 2.083 33 R HA -0.151 4.189 4.340 -0.000 0.000 0.237 33 R C 2.056 178.370 176.300 0.023 0.000 1.137 33 R CA 1.670 57.778 56.100 0.013 0.000 0.951 33 R CB -0.621 29.685 30.300 0.011 0.000 0.851 33 R HN 0.728 nan 8.270 nan 0.000 0.434 34 N N 0.482 119.215 118.700 0.054 0.000 2.166 34 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 34 N C 1.908 177.501 175.510 0.138 0.000 1.019 34 N CA 0.902 54.016 53.050 0.107 0.000 0.856 34 N CB -0.093 38.466 38.487 0.119 0.000 0.993 34 N HN 0.184 nan 8.380 nan 0.000 0.426 35 I N 1.356 121.981 120.570 0.092 0.000 2.110 35 I HA -0.272 3.898 4.170 -0.000 0.000 0.236 35 I C 2.154 178.315 176.117 0.074 0.000 1.068 35 I CA 1.087 62.441 61.300 0.091 0.000 1.333 35 I CB -0.359 37.677 38.000 0.060 0.000 1.054 35 I HN 0.108 nan 8.210 nan 0.000 0.402 36 L N 0.280 121.524 121.223 0.035 0.000 2.051 36 L HA -0.277 4.063 4.340 -0.000 0.000 0.214 36 L C 2.717 179.572 176.870 -0.026 0.000 1.076 36 L CA 1.396 56.242 54.840 0.010 0.000 0.758 36 L CB -0.789 41.267 42.059 -0.004 0.000 0.890 36 L HN 0.258 nan 8.230 nan 0.000 0.433 37 R N 0.005 120.467 120.500 -0.064 0.000 2.133 37 R HA -0.232 4.108 4.340 -0.000 0.000 0.247 37 R C 1.190 177.236 176.300 -0.424 0.000 1.151 37 R CA 1.939 57.896 56.100 -0.239 0.000 0.971 37 R CB -0.312 29.841 30.300 -0.244 0.000 0.866 37 R HN 0.409 nan 8.270 nan 0.000 0.447 38 Y N -1.114 119.191 120.300 0.008 0.000 2.641 38 Y HA 0.332 4.882 4.550 -0.000 0.000 0.248 38 Y C -0.368 175.535 175.900 0.005 0.000 1.170 38 Y CA -0.353 57.750 58.100 0.005 0.000 1.201 38 Y CB 0.726 39.190 38.460 0.005 0.000 1.232 38 Y HN -0.144 nan 8.280 nan 0.000 0.537 39 T N 1.128 115.745 114.554 0.105 0.000 2.749 39 T HA 0.042 4.392 4.350 -0.000 0.000 0.295 39 T C 0.245 174.973 174.700 0.047 0.000 0.936 39 T CA -0.564 61.580 62.100 0.074 0.000 1.060 39 T CB 0.506 69.405 68.868 0.052 0.000 0.904 39 T HN 0.103 nan 8.240 nan 0.000 0.500 40 N N 4.674 123.402 118.700 0.048 0.000 2.739 40 N HA 0.067 4.807 4.740 -0.000 0.000 0.266 40 N C -0.784 174.738 175.510 0.019 0.000 1.168 40 N CA -0.034 53.033 53.050 0.029 0.000 1.055 40 N CB -0.171 38.335 38.487 0.032 0.000 1.393 40 N HN 0.450 nan 8.380 nan 0.000 0.514 41 K N 1.623 122.030 120.400 0.012 0.000 2.557 41 K HA 0.112 4.432 4.320 -0.000 0.000 0.257 41 K C 0.687 177.287 176.600 0.001 0.000 0.933 41 K CA -0.604 55.692 56.287 0.015 0.000 0.820 41 K CB 1.737 34.255 32.500 0.030 0.000 1.330 41 K HN 0.224 nan 8.250 nan 0.000 0.432 42 R N 1.371 121.871 120.500 -0.000 0.000 2.117 42 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 42 R C 1.593 177.868 176.300 -0.041 0.000 1.143 42 R CA 2.421 58.500 56.100 -0.035 0.000 0.968 42 R CB -0.384 29.925 30.300 0.016 0.000 0.863 42 R HN 0.865 nan 8.270 nan 0.000 0.444 43 G N 0.197 109.036 108.800 0.065 0.000 2.476 43 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 43 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 43 G C 1.533 176.475 174.900 0.070 0.000 1.164 43 G CA 1.140 46.326 45.100 0.143 0.000 0.768 43 G HN 0.515 nan 8.290 nan 0.000 0.560 44 A N 0.538 123.375 122.820 0.028 0.000 1.894 44 A HA -0.292 4.028 4.320 -0.000 0.000 0.220 44 A C 2.204 179.779 177.584 -0.014 0.000 1.237 44 A CA 2.342 54.387 52.037 0.012 0.000 0.660 44 A CB -1.179 17.825 19.000 0.006 0.000 0.835 44 A HN 0.697 nan 8.150 nan 0.000 0.461 45 Y N -0.195 119.979 120.300 -0.210 0.000 2.096 45 Y HA -0.311 4.239 4.550 0.000 0.000 0.278 45 Y C 1.923 177.706 175.900 -0.194 0.000 1.192 45 Y CA 2.237 60.166 58.100 -0.285 0.000 1.143 45 Y CB -0.693 37.463 38.460 -0.505 0.000 0.963 45 Y HN 0.281 nan 8.280 nan 0.000 0.505 46 F N -0.963 118.860 119.950 -0.212 0.000 2.128 46 F HA -0.115 4.412 4.527 -0.000 0.000 0.295 46 F C 2.508 178.197 175.800 -0.185 0.000 1.100 46 F CA 1.300 59.124 58.000 -0.293 0.000 1.260 46 F CB -1.382 37.571 39.000 -0.079 0.000 1.009 46 F HN -0.122 nan 8.300 nan 0.000 0.476 47 V N 0.351 120.319 119.914 0.089 0.000 2.392 47 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 47 V C 2.592 178.673 176.094 -0.021 0.000 1.059 47 V CA 1.639 63.961 62.300 0.037 0.000 1.051 47 V CB -1.600 30.247 31.823 0.038 0.000 0.658 47 V HN 0.347 nan 8.190 nan 0.000 0.455 48 A N -0.086 122.701 122.820 -0.055 0.000 1.834 48 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 48 A C 2.288 179.817 177.584 -0.092 0.000 1.203 48 A CA 1.989 53.984 52.037 -0.070 0.000 0.621 48 A CB -0.674 18.280 19.000 -0.075 0.000 0.841 48 A HN 0.369 nan 8.150 nan 0.000 0.446 49 K N -0.620 119.676 120.400 -0.174 0.000 2.044 49 K HA -0.236 4.084 4.320 -0.000 0.000 0.224 49 K C 2.013 178.565 176.600 -0.081 0.000 1.056 49 K CA 1.822 58.013 56.287 -0.161 0.000 0.962 49 K CB -1.452 30.898 32.500 -0.251 0.000 0.730 49 K HN 0.381 nan 8.250 nan 0.000 0.453 50 V N 2.323 122.201 119.914 -0.060 0.000 2.287 50 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 50 V C 2.351 178.417 176.094 -0.046 0.000 1.053 50 V CA 1.870 64.145 62.300 -0.041 0.000 1.027 50 V CB -0.385 31.424 31.823 -0.025 0.000 0.646 50 V HN 0.381 nan 8.190 nan 0.000 0.447 51 L N 0.218 121.412 121.223 -0.047 0.000 2.056 51 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 51 L C 2.407 179.252 176.870 -0.043 0.000 1.078 51 L CA 2.713 57.523 54.840 -0.050 0.000 0.749 51 L CB -1.311 40.721 42.059 -0.046 0.000 0.901 51 L HN 0.470 nan 8.230 nan 0.000 0.433 52 E N -0.310 119.867 120.200 -0.039 0.000 2.333 52 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 52 E C 2.287 178.872 176.600 -0.025 0.000 1.007 52 E CA 1.178 57.561 56.400 -0.029 0.000 0.845 52 E CB -0.006 29.677 29.700 -0.029 0.000 0.766 52 E HN 0.523 nan 8.360 nan 0.000 0.507 53 S N -1.473 114.209 115.700 -0.031 0.000 2.475 53 S HA 0.207 4.677 4.470 -0.000 0.000 0.224 53 S C 1.913 176.497 174.600 -0.027 0.000 1.042 53 S CA 0.597 58.782 58.200 -0.024 0.000 0.935 53 S CB -0.100 63.085 63.200 -0.025 0.000 0.801 53 S HN 0.335 nan 8.310 nan 0.000 0.509 54 A N 1.713 124.508 122.820 -0.042 0.000 1.933 54 A HA 0.221 4.541 4.320 -0.000 0.000 0.218 54 A C 2.403 179.955 177.584 -0.053 0.000 1.175 54 A CA 1.769 53.771 52.037 -0.059 0.000 0.628 54 A CB -1.345 17.605 19.000 -0.082 0.000 0.814 54 A HN 0.718 nan 8.150 nan 0.000 0.444 55 A N 0.155 122.950 122.820 -0.041 0.000 1.851 55 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 55 A C 2.578 180.156 177.584 -0.010 0.000 1.195 55 A CA 2.631 54.652 52.037 -0.027 0.000 0.622 55 A CB -1.366 17.623 19.000 -0.018 0.000 0.831 55 A HN 1.240 nan 8.150 nan 0.000 0.444 56 A N 0.206 123.023 122.820 -0.004 0.000 1.915 56 A HA -0.334 3.986 4.320 -0.000 0.000 0.220 56 A C 1.921 179.521 177.584 0.028 0.000 1.198 56 A CA 2.223 54.266 52.037 0.009 0.000 0.647 56 A CB -1.204 17.800 19.000 0.006 0.000 0.825 56 A HN 0.781 nan 8.150 nan 0.000 0.456 57 N N -0.118 118.600 118.700 0.030 0.000 2.058 57 N HA -0.060 4.680 4.740 -0.000 0.000 0.191 57 N C 2.078 177.662 175.510 0.122 0.000 1.037 57 N CA 1.049 54.150 53.050 0.086 0.000 0.848 57 N CB -0.350 38.176 38.487 0.066 0.000 1.021 57 N HN 0.510 nan 8.380 nan 0.000 0.422 58 A N 1.136 123.953 122.820 -0.004 0.000 1.915 58 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 58 A C 2.367 179.992 177.584 0.068 0.000 1.198 58 A CA 1.765 53.780 52.037 -0.036 0.000 0.647 58 A CB -1.023 17.945 19.000 -0.054 0.000 0.825 58 A HN 0.135 nan 8.150 nan 0.000 0.456 59 V N 0.234 120.182 119.914 0.057 0.000 2.278 59 V HA -0.191 3.929 4.120 -0.000 0.000 0.231 59 V C 2.416 178.551 176.094 0.069 0.000 1.048 59 V CA 1.595 63.928 62.300 0.055 0.000 1.015 59 V CB -0.913 30.929 31.823 0.032 0.000 0.652 59 V HN 0.724 nan 8.190 nan 0.000 0.466 60 N N 0.537 119.269 118.700 0.053 0.000 2.144 60 N HA -0.254 4.486 4.740 -0.000 0.000 0.195 60 N C 1.357 176.886 175.510 0.033 0.000 1.006 60 N CA 2.555 55.628 53.050 0.038 0.000 0.880 60 N CB -0.253 38.252 38.487 0.031 0.000 1.018 60 N HN 0.666 nan 8.380 nan 0.000 0.443 61 N N -2.395 116.355 118.700 0.085 0.000 2.227 61 N HA 0.060 4.800 4.740 -0.000 0.000 0.196 61 N C -0.167 175.195 175.510 -0.246 0.000 1.142 61 N CA -0.030 52.988 53.050 -0.054 0.000 0.887 61 N CB 0.485 38.926 38.487 -0.077 0.000 1.022 61 N HN 0.277 nan 8.380 nan 0.000 0.500 62 H N 0.254 119.322 119.070 -0.005 0.000 3.007 62 H HA 0.069 4.625 4.556 -0.000 0.000 0.251 62 H C -1.000 174.328 175.328 0.000 0.000 1.188 62 H CA -0.914 55.132 56.048 -0.003 0.000 1.017 62 H CB -0.184 29.576 29.762 -0.003 0.000 1.805 62 H HN 0.140 nan 8.280 nan 0.000 0.659 63 D N 1.256 121.716 120.400 0.101 0.000 3.651 63 D HA -0.265 4.375 4.640 -0.000 0.000 0.191 63 D C 0.337 176.673 176.300 0.059 0.000 1.196 63 D CA 0.661 54.697 54.000 0.060 0.000 0.897 63 D CB -0.363 40.457 40.800 0.033 0.000 0.872 63 D HN 0.508 nan 8.370 nan 0.000 0.441 64 M N 0.864 120.496 119.600 0.053 0.000 2.447 64 M HA 0.193 4.673 4.480 -0.000 0.000 0.255 64 M C 0.749 177.067 176.300 0.029 0.000 1.289 64 M CA -0.326 54.998 55.300 0.040 0.000 1.128 64 M CB 0.896 33.517 32.600 0.036 0.000 1.540 64 M HN 0.387 nan 8.290 nan 0.000 0.557 65 L N 1.844 123.083 121.223 0.027 0.000 2.263 65 L HA -0.208 4.132 4.340 -0.000 0.000 0.574 65 L C 0.877 177.759 176.870 0.020 0.000 1.000 65 L CA -0.221 54.630 54.840 0.019 0.000 1.256 65 L CB 0.058 42.125 42.059 0.013 0.000 1.933 65 L HN 0.408 nan 8.230 nan 0.000 0.985 66 E N 2.039 122.249 120.200 0.018 0.000 2.245 66 E HA -0.313 4.037 4.350 -0.000 0.000 0.217 66 E C 1.140 177.754 176.600 0.023 0.000 1.069 66 E CA 2.686 59.097 56.400 0.019 0.000 0.877 66 E CB 0.105 29.814 29.700 0.015 0.000 0.757 66 E HN 0.773 nan 8.360 nan 0.000 0.464 67 D N -0.517 119.892 120.400 0.016 0.000 2.092 67 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 67 D C 2.014 178.322 176.300 0.015 0.000 0.994 67 D CA 0.957 54.964 54.000 0.011 0.000 0.828 67 D CB -0.209 40.590 40.800 -0.002 0.000 0.963 67 D HN 0.121 nan 8.370 nan 0.000 0.450 68 R N 0.449 120.958 120.500 0.015 0.000 2.148 68 R HA 0.073 4.413 4.340 -0.000 0.000 0.227 68 R C 0.988 177.341 176.300 0.089 0.000 1.103 68 R CA -0.047 56.065 56.100 0.020 0.000 0.983 68 R CB -0.744 29.563 30.300 0.012 0.000 0.874 68 R HN 0.292 nan 8.270 nan 0.000 0.451 69 L N 1.589 122.872 121.223 0.099 0.000 2.529 69 L HA -0.051 4.289 4.340 -0.000 0.000 0.287 69 L C 0.101 177.116 176.870 0.242 0.000 1.241 69 L CA 0.614 55.541 54.840 0.144 0.000 0.857 69 L CB -0.203 41.892 42.059 0.059 0.000 1.113 69 L HN 0.219 nan 8.230 nan 0.000 0.504 70 Y N -1.013 119.279 120.300 -0.013 0.000 2.662 70 Y HA 0.347 4.897 4.550 -0.000 0.000 0.334 70 Y C -0.813 175.073 175.900 -0.023 0.000 1.185 70 Y CA -1.509 56.585 58.100 -0.010 0.000 1.074 70 Y CB 0.827 39.290 38.460 0.005 0.000 1.330 70 Y HN 0.019 nan 8.280 nan 0.000 0.458 71 V N 4.530 124.238 119.914 -0.344 0.000 2.357 71 V HA -0.046 4.074 4.120 -0.000 0.000 0.239 71 V C 1.473 177.175 176.094 -0.653 0.000 1.168 71 V CA 0.867 62.922 62.300 -0.408 0.000 1.262 71 V CB -0.473 31.244 31.823 -0.176 0.000 1.314 71 V HN 0.832 nan 8.190 nan 0.000 0.486 72 K N 4.067 123.943 120.400 -0.873 0.000 2.015 72 K HA -0.101 4.219 4.320 -0.000 0.000 0.216 72 K C 0.679 177.093 176.600 -0.310 0.000 1.052 72 K CA 1.959 57.854 56.287 -0.653 0.000 0.937 72 K CB 0.015 32.279 32.500 -0.394 0.000 0.719 72 K HN 0.782 nan 8.250 nan 0.000 0.446 73 A N -2.079 120.571 122.820 -0.284 0.000 2.599 73 A HA 0.779 5.099 4.320 -0.000 0.000 0.290 73 A C -1.670 175.727 177.584 -0.312 0.000 1.101 73 A CA -0.489 51.409 52.037 -0.232 0.000 0.674 73 A CB 1.190 20.073 19.000 -0.195 0.000 1.277 73 A HN 0.548 nan 8.150 nan 0.000 0.419 74 A N -0.302 122.315 122.820 -0.339 0.000 2.590 74 A HA 0.800 5.120 4.320 -0.000 0.000 0.296 74 A C -1.458 175.965 177.584 -0.269 0.000 1.050 74 A CA -0.196 51.602 52.037 -0.399 0.000 0.697 74 A CB 0.797 19.675 19.000 -0.202 0.000 1.277 74 A HN 2.405 nan 8.150 nan 0.000 0.411 75 Y N -1.938 118.359 120.300 -0.005 0.000 2.713 75 Y HA 0.759 5.309 4.550 -0.000 0.000 0.335 75 Y C -1.278 174.633 175.900 0.018 0.000 1.222 75 Y CA -1.717 56.387 58.100 0.006 0.000 1.061 75 Y CB 0.976 39.440 38.460 0.006 0.000 1.314 75 Y HN 1.332 nan 8.280 nan 0.000 0.453 76 V N 2.907 122.990 119.914 0.281 0.000 2.380 76 V HA 0.480 4.600 4.120 -0.000 0.000 0.286 76 V C -1.215 174.928 176.094 0.082 0.000 1.015 76 V CA -0.375 62.031 62.300 0.177 0.000 0.834 76 V CB 0.801 32.691 31.823 0.112 0.000 1.009 76 V HN 0.840 nan 8.190 nan 0.000 0.428 77 D N 4.359 124.803 120.400 0.074 0.000 2.313 77 D HA 0.224 4.864 4.640 -0.000 0.000 0.247 77 D C -0.155 176.116 176.300 -0.048 0.000 1.094 77 D CA 0.002 54.002 54.000 -0.000 0.000 0.925 77 D CB 2.031 42.843 40.800 0.020 0.000 1.188 77 D HN 0.794 nan 8.370 nan 0.000 0.430 78 E N 0.168 120.303 120.200 -0.108 0.000 2.289 78 E HA 0.440 4.790 4.350 -0.000 0.000 0.278 78 E C -0.095 176.287 176.600 -0.364 0.000 1.032 78 E CA -0.621 55.662 56.400 -0.194 0.000 0.854 78 E CB 0.781 30.409 29.700 -0.120 0.000 1.046 78 E HN 0.448 nan 8.360 nan 0.000 0.409 79 G N 3.936 112.404 108.800 -0.553 0.000 2.511 79 G HA2 0.395 4.355 3.960 -0.000 0.000 0.316 79 G HA3 0.395 4.355 3.960 -0.000 0.000 0.316 79 G C -2.372 172.350 174.900 -0.296 0.000 1.210 79 G CA -1.492 43.226 45.100 -0.637 0.000 0.969 79 G HN 0.587 nan 8.290 nan 0.000 0.492 80 P HA 0.298 nan 4.420 nan 0.000 0.267 80 P C -0.282 176.901 177.300 -0.195 0.000 1.205 80 P CA 0.113 63.111 63.100 -0.171 0.000 0.765 80 P CB 1.187 32.800 31.700 -0.146 0.000 0.828 81 A N 4.308 127.044 122.820 -0.139 0.000 2.293 81 A HA 0.521 4.841 4.320 -0.000 0.000 0.302 81 A C -0.052 177.470 177.584 -0.104 0.000 1.119 81 A CA -0.652 51.312 52.037 -0.121 0.000 0.823 81 A CB 0.027 18.973 19.000 -0.090 0.000 1.097 81 A HN 0.474 nan 8.150 nan 0.000 0.491 82 L N 1.193 122.359 121.223 -0.095 0.000 2.305 82 L HA 0.368 4.708 4.340 -0.000 0.000 0.281 82 L C 0.337 177.175 176.870 -0.052 0.000 1.085 82 L CA 0.344 55.140 54.840 -0.073 0.000 0.813 82 L CB 0.520 42.540 42.059 -0.065 0.000 1.157 82 L HN 0.567 nan 8.230 nan 0.000 0.436 83 K N 4.041 124.415 120.400 -0.042 0.000 2.299 83 K HA 0.403 4.723 4.320 -0.000 0.000 0.268 83 K C -0.377 176.208 176.600 -0.024 0.000 1.075 83 K CA -0.716 55.552 56.287 -0.032 0.000 0.936 83 K CB 0.760 33.243 32.500 -0.029 0.000 1.228 83 K HN 0.364 nan 8.250 nan 0.000 0.454 84 R N 1.000 121.488 120.500 -0.021 0.000 2.553 84 R HA 0.412 4.752 4.340 -0.000 0.000 0.263 84 R C -0.243 176.050 176.300 -0.012 0.000 1.066 84 R CA -0.870 55.221 56.100 -0.015 0.000 1.135 84 R CB 1.008 31.300 30.300 -0.013 0.000 1.148 84 R HN 0.191 nan 8.270 nan 0.000 0.558 85 V N 3.079 122.987 119.914 -0.009 0.000 2.326 85 V HA 0.208 4.328 4.120 -0.000 0.000 0.281 85 V C -0.501 175.589 176.094 -0.006 0.000 1.015 85 V CA -0.895 61.400 62.300 -0.008 0.000 0.823 85 V CB 1.240 33.059 31.823 -0.007 0.000 1.009 85 V HN 0.415 nan 8.190 nan 0.000 0.436 86 L N 9.362 130.582 121.223 -0.006 0.000 2.264 86 L HA 0.710 5.050 4.340 -0.000 0.000 0.289 86 L C -2.264 174.604 176.870 -0.004 0.000 1.044 86 L CA -1.774 53.063 54.840 -0.004 0.000 0.807 86 L CB 1.347 43.403 42.059 -0.004 0.000 1.192 86 L HN 0.361 nan 8.230 nan 0.000 0.425 87 P HA 0.361 nan 4.420 nan 0.000 0.276 87 P C -1.034 176.264 177.300 -0.002 0.000 1.244 87 P CA -0.423 62.675 63.100 -0.003 0.000 0.801 87 P CB 1.416 33.114 31.700 -0.002 0.000 1.006 88 R N 0.127 120.625 120.500 -0.002 0.000 2.885 88 R HA 0.650 4.990 4.340 -0.000 0.000 0.260 88 R C -0.422 175.877 176.300 -0.002 0.000 1.107 88 R CA -1.200 54.899 56.100 -0.002 0.000 0.978 88 R CB 0.767 31.065 30.300 -0.002 0.000 1.227 88 R HN 0.574 nan 8.270 nan 0.000 0.473 89 A N 1.136 123.955 122.820 -0.001 0.000 2.531 89 A HA 0.175 4.495 4.320 -0.000 0.000 0.236 89 A C 0.282 177.865 177.584 -0.001 0.000 1.062 89 A CA 0.325 52.361 52.037 -0.001 0.000 0.760 89 A CB -0.072 18.927 19.000 -0.001 0.000 0.995 89 A HN 0.695 nan 8.150 nan 0.000 0.501 90 R N 0.678 121.177 120.500 -0.001 0.000 3.776 90 R HA -0.191 4.149 4.340 -0.000 0.000 0.312 90 R C 0.892 177.192 176.300 -0.002 0.000 1.181 90 R CA 0.905 57.004 56.100 -0.001 0.000 0.836 90 R CB -2.393 27.906 30.300 -0.001 0.000 1.324 90 R HN 2.530 nan 8.270 nan 0.000 0.501 91 G N 0.638 109.437 108.800 -0.002 0.000 2.338 91 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.296 91 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.296 91 G C 0.711 175.610 174.900 -0.002 0.000 1.040 91 G CA 0.785 45.884 45.100 -0.002 0.000 1.004 91 G HN 0.541 nan 8.290 nan 0.000 0.509 92 R N 0.699 121.197 120.500 -0.002 0.000 2.062 92 R HA 0.375 4.715 4.340 -0.000 0.000 0.229 92 R C 1.744 178.042 176.300 -0.003 0.000 1.128 92 R CA 1.360 57.459 56.100 -0.003 0.000 0.960 92 R CB -0.257 30.042 30.300 -0.003 0.000 0.855 92 R HN 1.922 nan 8.270 nan 0.000 0.432 93 A N 2.148 124.966 122.820 -0.003 0.000 1.616 93 A HA -0.144 4.176 4.320 -0.000 0.000 0.208 93 A C -1.149 176.432 177.584 -0.005 0.000 1.293 93 A CA 0.761 52.796 52.037 -0.004 0.000 0.657 93 A CB -1.127 17.871 19.000 -0.004 0.000 1.154 93 A HN 0.479 nan 8.150 nan 0.000 0.202 94 D N 0.265 120.662 120.400 -0.005 0.000 2.384 94 D HA 0.750 5.390 4.640 -0.000 0.000 0.250 94 D C 0.717 177.013 176.300 -0.007 0.000 1.029 94 D CA 0.380 54.377 54.000 -0.006 0.000 0.990 94 D CB 1.422 42.219 40.800 -0.005 0.000 1.175 94 D HN 1.075 nan 8.370 nan 0.000 0.532 95 I N -1.241 119.324 120.570 -0.009 0.000 2.406 95 I HA 0.529 4.699 4.170 -0.000 0.000 0.290 95 I C -0.844 175.266 176.117 -0.012 0.000 0.999 95 I CA -0.949 60.345 61.300 -0.011 0.000 1.124 95 I CB 1.527 39.520 38.000 -0.013 0.000 1.289 95 I HN 0.081 nan 8.210 nan 0.000 0.441 96 I N 5.931 126.494 120.570 -0.012 0.000 2.353 96 I HA 0.347 4.517 4.170 -0.000 0.000 0.293 96 I C -0.256 175.851 176.117 -0.017 0.000 0.992 96 I CA -0.206 61.086 61.300 -0.012 0.000 1.268 96 I CB 0.997 38.992 38.000 -0.009 0.000 1.387 96 I HN 0.578 nan 8.210 nan 0.000 0.478 97 K N 7.240 127.628 120.400 -0.020 0.000 2.268 97 K HA 0.272 4.592 4.320 -0.000 0.000 0.276 97 K C -0.642 175.940 176.600 -0.029 0.000 1.080 97 K CA -0.762 55.508 56.287 -0.028 0.000 0.910 97 K CB 0.660 33.142 32.500 -0.031 0.000 1.163 97 K HN 0.333 nan 8.250 nan 0.000 0.465 98 K N 4.170 124.550 120.400 -0.034 0.000 2.220 98 K HA 0.134 4.454 4.320 -0.000 0.000 0.283 98 K C 0.319 176.887 176.600 -0.052 0.000 1.098 98 K CA -0.034 56.233 56.287 -0.034 0.000 0.928 98 K CB 0.468 32.949 32.500 -0.032 0.000 1.214 98 K HN 0.391 nan 8.250 nan 0.000 0.442 99 R N 0.193 120.664 120.500 -0.049 0.000 2.747 99 R HA 0.225 4.565 4.340 -0.000 0.000 0.278 99 R C 0.566 176.813 176.300 -0.088 0.000 1.153 99 R CA 0.238 56.296 56.100 -0.069 0.000 1.206 99 R CB 0.500 30.767 30.300 -0.055 0.000 1.161 99 R HN 0.455 nan 8.270 nan 0.000 0.589 100 T N -0.884 113.598 114.554 -0.121 0.000 2.889 100 T HA 0.494 4.844 4.350 -0.000 0.000 0.315 100 T C -1.189 173.408 174.700 -0.172 0.000 1.291 100 T CA -0.586 61.427 62.100 -0.145 0.000 1.028 100 T CB 1.291 70.044 68.868 -0.191 0.000 1.235 100 T HN 0.488 nan 8.240 nan 0.000 0.491 101 S N 0.952 116.571 115.700 -0.136 0.000 2.715 101 S HA 0.592 5.062 4.470 -0.000 0.000 0.307 101 S C -1.183 173.429 174.600 0.021 0.000 1.119 101 S CA -0.738 57.398 58.200 -0.106 0.000 0.937 101 S CB 1.143 64.321 63.200 -0.036 0.000 1.150 101 S HN 0.794 nan 8.310 nan 0.000 0.521 102 H N 0.526 119.603 119.070 0.012 0.000 2.488 102 H HA 0.348 4.904 4.556 0.000 0.000 0.237 102 H C -0.845 174.516 175.328 0.056 0.000 1.395 102 H CA -0.441 55.627 56.048 0.034 0.000 1.491 102 H CB 0.250 30.037 29.762 0.041 0.000 1.567 102 H HN 0.366 nan 8.280 nan 0.000 0.508 103 I N 2.953 123.610 120.570 0.146 0.000 2.483 103 I HA 0.019 4.189 4.170 -0.000 0.000 0.291 103 I C 0.205 176.378 176.117 0.093 0.000 1.112 103 I CA 0.532 61.898 61.300 0.110 0.000 1.350 103 I CB 0.186 38.225 38.000 0.066 0.000 1.419 103 I HN 0.361 nan 8.210 nan 0.000 0.523 104 T N 5.900 120.535 114.554 0.136 0.000 2.855 104 T HA 0.654 5.004 4.350 -0.000 0.000 0.281 104 T C -0.097 174.528 174.700 -0.124 0.000 1.007 104 T CA -0.557 61.579 62.100 0.060 0.000 1.009 104 T CB 2.399 71.429 68.868 0.270 0.000 0.983 104 T HN 0.252 nan 8.240 nan 0.000 0.455 105 V N 3.551 123.371 119.914 -0.156 0.000 2.971 105 V HA 0.678 4.798 4.120 -0.000 0.000 0.309 105 V C -0.775 175.190 176.094 -0.214 0.000 1.130 105 V CA -1.090 61.088 62.300 -0.202 0.000 0.964 105 V CB 2.007 33.753 31.823 -0.128 0.000 1.029 105 V HN 0.937 nan 8.190 nan 0.000 0.427 106 I N 1.457 121.878 120.570 -0.249 0.000 2.607 106 I HA 0.709 4.879 4.170 -0.000 0.000 0.290 106 I C -1.748 174.217 176.117 -0.255 0.000 1.129 106 I CA -0.800 60.363 61.300 -0.227 0.000 1.042 106 I CB 1.966 39.833 38.000 -0.221 0.000 1.242 106 I HN 0.261 nan 8.210 nan 0.000 0.421 107 L N 4.389 125.476 121.223 -0.227 0.000 2.334 107 L HA 0.980 5.320 4.340 -0.000 0.000 0.270 107 L C 0.559 177.300 176.870 -0.215 0.000 1.018 107 L CA -0.312 54.379 54.840 -0.249 0.000 0.811 107 L CB 1.535 43.501 42.059 -0.155 0.000 1.271 107 L HN 0.970 nan 8.230 nan 0.000 0.443 108 G N 0.070 108.749 108.800 -0.203 0.000 2.695 108 G HA2 0.604 4.564 3.960 -0.000 0.000 0.290 108 G HA3 0.604 4.564 3.960 -0.000 0.000 0.290 108 G C -1.322 173.739 174.900 0.269 0.000 1.410 108 G CA -0.473 44.640 45.100 0.022 0.000 0.844 108 G HN 0.447 nan 8.290 nan 0.000 0.478 109 E N 0.058 120.404 120.200 0.244 0.000 2.242 109 E HA 0.371 4.721 4.350 -0.000 0.000 0.275 109 E C -0.126 176.553 176.600 0.132 0.000 1.002 109 E CA -0.713 55.799 56.400 0.188 0.000 0.841 109 E CB 2.058 31.808 29.700 0.082 0.000 1.109 109 E HN 0.274 nan 8.360 nan 0.000 0.394 110 K N 1.596 121.986 120.400 -0.016 0.000 2.614 110 K HA 0.025 4.345 4.320 -0.000 0.000 0.275 110 K C 0.645 177.221 176.600 -0.041 0.000 1.055 110 K CA 0.129 56.315 56.287 -0.169 0.000 0.961 110 K CB 0.044 32.452 32.500 -0.153 0.000 1.220 110 K HN 0.551 nan 8.250 nan 0.000 0.491 111 H N -1.824 117.160 119.070 -0.143 0.000 2.277 111 H HA 0.523 5.079 4.556 -0.000 0.000 0.301 111 H C -0.141 175.155 175.328 -0.053 0.000 1.655 111 H CA -0.521 55.477 56.048 -0.084 0.000 1.483 111 H CB -0.007 29.705 29.762 -0.083 0.000 1.741 111 H HN 0.515 nan 8.280 nan 0.000 0.712 112 G N -0.880 107.885 108.800 -0.059 0.000 3.247 112 G HA2 0.419 4.379 3.960 -0.000 0.000 0.243 112 G HA3 0.419 4.379 3.960 -0.000 0.000 0.243 112 G C 0.031 174.932 174.900 0.001 0.000 3.838 112 G CA -0.074 44.961 45.100 -0.108 0.000 0.438 112 G HN 0.779 nan 8.290 nan 0.000 0.304 113 K N 0.000 120.429 120.400 0.049 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.316 56.287 0.049 0.000 0.838 113 K CB 0.000 32.534 32.500 0.056 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543