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 2v47_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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 E N 0.406 120.609 120.200 0.005 0.000 2.500 2 E HA 0.648 4.998 4.350 -0.000 0.000 0.288 2 E C -2.146 174.358 176.600 -0.159 0.000 1.147 2 E CA -0.877 55.505 56.400 -0.031 0.000 0.916 2 E CB 0.212 29.905 29.700 -0.011 0.000 1.181 2 E HN 1.089 nan 8.360 nan 0.000 0.433 3 A N 2.419 125.145 122.820 -0.157 0.000 2.356 3 A HA 0.660 4.980 4.320 -0.000 0.000 0.310 3 A C -0.706 176.801 177.584 -0.127 0.000 1.075 3 A CA -0.863 51.016 52.037 -0.264 0.000 0.746 3 A CB 1.168 20.031 19.000 -0.228 0.000 1.221 3 A HN 0.461 nan 8.150 nan 0.000 0.443 4 K N 0.790 121.121 120.400 -0.114 0.000 2.132 4 K HA 0.724 5.044 4.320 -0.000 0.000 0.241 4 K C 0.707 177.297 176.600 -0.017 0.000 1.000 4 K CA -0.072 56.194 56.287 -0.036 0.000 0.911 4 K CB 1.890 34.383 32.500 -0.013 0.000 1.093 4 K HN 0.649 nan 8.250 nan 0.000 0.460 5 A N 0.846 123.674 122.820 0.013 0.000 2.068 5 A HA 0.314 4.634 4.320 -0.000 0.000 0.206 5 A C 0.173 177.763 177.584 0.010 0.000 1.822 5 A CA -0.162 51.884 52.037 0.014 0.000 0.899 5 A CB -0.215 18.802 19.000 0.028 0.000 1.251 5 A HN 0.756 nan 8.150 nan 0.000 0.599 6 I N -0.306 120.273 120.570 0.017 0.000 7.658 6 I HA -0.220 3.950 4.170 -0.000 0.000 0.126 6 I C 0.022 176.124 176.117 -0.024 0.000 1.662 6 I CA 0.407 61.697 61.300 -0.016 0.000 2.297 6 I CB -0.771 37.204 38.000 -0.042 0.000 3.355 6 I HN 0.540 nan 8.210 nan 0.000 0.241 7 A N 8.000 130.819 122.820 -0.001 0.000 2.323 7 A HA 0.661 4.981 4.320 -0.000 0.000 0.305 7 A C 0.267 177.870 177.584 0.033 0.000 1.275 7 A CA -0.668 51.380 52.037 0.018 0.000 0.804 7 A CB 0.876 19.918 19.000 0.071 0.000 1.152 7 A HN 0.665 nan 8.150 nan 0.000 0.487 8 R N 0.908 121.388 120.500 -0.034 0.000 2.649 8 R HA 0.273 4.613 4.340 -0.000 0.000 0.270 8 R C -0.445 176.013 176.300 0.264 0.000 1.105 8 R CA -0.401 55.710 56.100 0.019 0.000 1.193 8 R CB 0.157 30.226 30.300 -0.386 0.000 1.120 8 R HN 0.780 nan 8.270 nan 0.000 0.561 9 Y N -0.349 120.149 120.300 0.330 0.000 2.958 9 Y HA -0.290 4.260 4.550 -0.000 0.000 0.212 9 Y C 1.519 177.419 175.900 0.000 0.000 1.168 9 Y CA -0.617 57.548 58.100 0.109 0.000 0.896 9 Y CB -1.486 37.020 38.460 0.077 0.000 1.183 9 Y HN 0.427 nan 8.280 nan 0.000 0.476 10 V N 0.315 120.286 119.914 0.095 0.000 2.231 10 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 10 V C 1.891 177.856 176.094 -0.215 0.000 1.054 10 V CA 2.562 64.794 62.300 -0.113 0.000 1.015 10 V CB -0.299 31.394 31.823 -0.216 0.000 0.638 10 V HN 0.805 nan 8.190 nan 0.000 0.444 11 R N -0.840 119.551 120.500 -0.183 0.000 3.217 11 R HA -0.052 4.288 4.340 -0.000 0.000 0.295 11 R C -0.954 175.220 176.300 -0.209 0.000 1.106 11 R CA 0.433 56.432 56.100 -0.167 0.000 0.759 11 R CB -1.572 28.660 30.300 -0.114 0.000 1.479 11 R HN 0.522 nan 8.270 nan 0.000 0.427 12 I N 0.163 120.605 120.570 -0.214 0.000 2.787 12 I HA 0.185 4.355 4.170 -0.000 0.000 0.294 12 I C 0.074 176.114 176.117 -0.127 0.000 1.365 12 I CA -0.412 60.785 61.300 -0.171 0.000 1.029 12 I CB 2.115 39.981 38.000 -0.223 0.000 1.313 12 I HN 0.220 nan 8.210 nan 0.000 0.431 13 S N 6.435 122.084 115.700 -0.085 0.000 2.558 13 S HA 0.148 4.618 4.470 -0.000 0.000 0.287 13 S C -1.971 172.594 174.600 -0.059 0.000 1.321 13 S CA -0.258 57.901 58.200 -0.068 0.000 1.048 13 S CB 1.024 64.197 63.200 -0.045 0.000 0.844 13 S HN 0.429 nan 8.310 nan 0.000 0.512 14 P HA 0.014 nan 4.420 nan 0.000 0.208 14 P C 1.503 178.791 177.300 -0.020 0.000 1.203 14 P CA 0.998 64.071 63.100 -0.045 0.000 0.920 14 P CB -0.009 31.660 31.700 -0.052 0.000 0.769 15 R N 0.121 120.611 120.500 -0.017 0.000 2.208 15 R HA -0.248 4.092 4.340 -0.000 0.000 0.262 15 R C 2.138 178.440 176.300 0.004 0.000 1.166 15 R CA 1.929 58.026 56.100 -0.005 0.000 0.987 15 R CB -0.618 29.678 30.300 -0.007 0.000 0.887 15 R HN 0.285 nan 8.270 nan 0.000 0.459 16 K N -0.090 120.310 120.400 0.000 0.000 2.097 16 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 16 K C 2.166 178.784 176.600 0.030 0.000 1.050 16 K CA 1.719 58.013 56.287 0.013 0.000 0.938 16 K CB 0.004 32.508 32.500 0.007 0.000 0.718 16 K HN 0.245 nan 8.250 nan 0.000 0.442 17 V N -1.924 118.007 119.914 0.028 0.000 2.795 17 V HA 0.026 4.146 4.120 -0.000 0.000 0.243 17 V C 1.823 177.946 176.094 0.047 0.000 1.069 17 V CA 0.413 62.744 62.300 0.052 0.000 1.089 17 V CB -0.366 31.491 31.823 0.057 0.000 0.756 17 V HN 0.091 nan 8.190 nan 0.000 0.471 18 R N -0.208 120.311 120.500 0.032 0.000 2.228 18 R HA -0.215 4.125 4.340 -0.000 0.000 0.259 18 R C 2.025 178.349 176.300 0.040 0.000 1.183 18 R CA 2.078 58.200 56.100 0.036 0.000 1.002 18 R CB -0.738 29.577 30.300 0.026 0.000 0.879 18 R HN 0.429 nan 8.270 nan 0.000 0.467 19 L N -0.209 121.036 121.223 0.037 0.000 1.925 19 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 19 L C 2.557 179.453 176.870 0.043 0.000 1.082 19 L CA 1.721 56.583 54.840 0.037 0.000 0.764 19 L CB -1.259 40.821 42.059 0.035 0.000 0.887 19 L HN 0.029 nan 8.230 nan 0.000 0.432 20 V N -2.293 117.652 119.914 0.052 0.000 2.226 20 V HA -0.375 3.745 4.120 -0.000 0.000 0.254 20 V C 2.349 178.475 176.094 0.052 0.000 1.065 20 V CA 2.285 64.619 62.300 0.057 0.000 1.039 20 V CB -1.716 30.151 31.823 0.074 0.000 0.653 20 V HN 0.287 nan 8.190 nan 0.000 0.450 21 V N 0.866 120.815 119.914 0.060 0.000 2.236 21 V HA -0.409 3.711 4.120 -0.000 0.000 0.255 21 V C 2.555 178.677 176.094 0.046 0.000 1.068 21 V CA 2.736 65.073 62.300 0.060 0.000 1.044 21 V CB -1.176 30.693 31.823 0.075 0.000 0.653 21 V HN 0.626 nan 8.190 nan 0.000 0.448 22 D N -0.261 120.164 120.400 0.042 0.000 2.190 22 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 22 D C 1.824 178.136 176.300 0.019 0.000 0.992 22 D CA 1.181 55.197 54.000 0.028 0.000 0.854 22 D CB -0.206 40.610 40.800 0.026 0.000 0.936 22 D HN 0.326 nan 8.370 nan 0.000 0.462 23 L N 0.549 121.788 121.223 0.026 0.000 2.549 23 L HA -0.087 4.253 4.340 -0.000 0.000 0.230 23 L C 2.028 178.909 176.870 0.018 0.000 1.162 23 L CA 0.972 55.826 54.840 0.023 0.000 0.834 23 L CB -0.383 41.695 42.059 0.032 0.000 0.947 23 L HN 0.233 nan 8.230 nan 0.000 0.452 24 I N -4.750 115.827 120.570 0.013 0.000 4.338 24 I HA 0.217 4.387 4.170 -0.000 0.000 0.329 24 I C 0.990 177.092 176.117 -0.025 0.000 1.378 24 I CA -0.572 60.729 61.300 0.002 0.000 1.170 24 I CB -0.109 37.897 38.000 0.010 0.000 1.206 24 I HN -0.083 nan 8.210 nan 0.000 0.432 25 R N 3.466 123.950 120.500 -0.026 0.000 2.816 25 R HA 0.190 4.530 4.340 -0.000 0.000 0.344 25 R C 0.555 176.802 176.300 -0.088 0.000 1.065 25 R CA 1.196 57.262 56.100 -0.056 0.000 0.995 25 R CB -0.821 29.456 30.300 -0.039 0.000 0.984 25 R HN 0.643 nan 8.270 nan 0.000 0.435 26 G N 3.295 112.003 108.800 -0.154 0.000 2.587 26 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.245 26 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.245 26 G C -0.979 173.860 174.900 -0.101 0.000 0.959 26 G CA 0.146 45.109 45.100 -0.227 0.000 1.268 26 G HN 0.620 nan 8.290 nan 0.000 0.448 27 K N 0.334 120.697 120.400 -0.061 0.000 2.598 27 K HA 0.549 4.869 4.320 -0.000 0.000 0.271 27 K C 0.332 176.991 176.600 0.098 0.000 0.947 27 K CA -0.302 56.009 56.287 0.040 0.000 0.854 27 K CB 1.248 33.761 32.500 0.022 0.000 1.401 27 K HN 1.045 nan 8.250 nan 0.000 0.415 28 S N 2.377 118.151 115.700 0.124 0.000 2.737 28 S HA -0.081 4.389 4.470 -0.000 0.000 0.315 28 S C 1.357 176.010 174.600 0.090 0.000 1.236 28 S CA -0.135 58.139 58.200 0.124 0.000 1.093 28 S CB 0.020 63.272 63.200 0.087 0.000 0.832 28 S HN 0.747 nan 8.310 nan 0.000 0.507 29 L N 2.529 123.811 121.223 0.098 0.000 2.034 29 L HA -0.281 4.059 4.340 -0.000 0.000 0.217 29 L C 2.528 179.426 176.870 0.047 0.000 1.077 29 L CA 2.528 57.406 54.840 0.064 0.000 0.769 29 L CB -0.648 41.448 42.059 0.061 0.000 0.890 29 L HN 0.991 nan 8.230 nan 0.000 0.435 30 E N -0.058 120.170 120.200 0.047 0.000 2.045 30 E HA -0.397 3.953 4.350 -0.000 0.000 0.212 30 E C 2.040 178.665 176.600 0.041 0.000 1.039 30 E CA 2.349 58.772 56.400 0.038 0.000 0.860 30 E CB -0.465 29.257 29.700 0.037 0.000 0.776 30 E HN 0.739 nan 8.360 nan 0.000 0.467 31 E N -0.036 120.192 120.200 0.045 0.000 2.012 31 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 31 E C 2.093 178.720 176.600 0.045 0.000 1.007 31 E CA 1.293 57.720 56.400 0.045 0.000 0.816 31 E CB -0.382 29.344 29.700 0.044 0.000 0.762 31 E HN 0.397 nan 8.360 nan 0.000 0.451 32 A N 1.759 124.604 122.820 0.042 0.000 1.909 32 A HA -0.346 3.974 4.320 -0.000 0.000 0.221 32 A C 2.167 179.771 177.584 0.033 0.000 1.223 32 A CA 2.343 54.401 52.037 0.035 0.000 0.658 32 A CB -0.929 18.089 19.000 0.029 0.000 0.831 32 A HN 0.305 nan 8.150 nan 0.000 0.462 33 R N -0.774 119.743 120.500 0.029 0.000 2.122 33 R HA -0.204 4.136 4.340 -0.000 0.000 0.236 33 R C 1.926 178.245 176.300 0.031 0.000 1.129 33 R CA 1.695 57.806 56.100 0.018 0.000 0.925 33 R CB -0.873 29.436 30.300 0.014 0.000 0.850 33 R HN 0.628 nan 8.270 nan 0.000 0.431 34 N N 0.645 119.378 118.700 0.055 0.000 2.247 34 N HA -0.170 4.570 4.740 -0.000 0.000 0.189 34 N C 1.753 177.338 175.510 0.125 0.000 1.009 34 N CA 1.040 54.153 53.050 0.105 0.000 0.872 34 N CB -0.245 38.308 38.487 0.109 0.000 0.980 34 N HN 0.184 nan 8.380 nan 0.000 0.436 35 I N 1.692 122.311 120.570 0.081 0.000 2.055 35 I HA -0.216 3.954 4.170 -0.000 0.000 0.228 35 I C 2.439 178.602 176.117 0.077 0.000 1.050 35 I CA 0.845 62.193 61.300 0.078 0.000 1.326 35 I CB -1.319 36.712 38.000 0.053 0.000 1.077 35 I HN 0.046 nan 8.210 nan 0.000 0.392 36 L N 0.189 121.440 121.223 0.046 0.000 2.064 36 L HA -0.296 4.044 4.340 -0.000 0.000 0.216 36 L C 2.659 179.534 176.870 0.008 0.000 1.077 36 L CA 1.664 56.521 54.840 0.029 0.000 0.766 36 L CB -1.070 40.994 42.059 0.008 0.000 0.890 36 L HN 0.313 nan 8.230 nan 0.000 0.435 37 R N 0.216 120.712 120.500 -0.007 0.000 2.119 37 R HA -0.233 4.107 4.340 -0.000 0.000 0.246 37 R C 1.421 177.624 176.300 -0.162 0.000 1.146 37 R CA 1.980 58.026 56.100 -0.090 0.000 0.962 37 R CB -0.474 29.789 30.300 -0.062 0.000 0.863 37 R HN 0.414 nan 8.270 nan 0.000 0.442 38 Y N -0.767 119.537 120.300 0.008 0.000 2.612 38 Y HA 0.352 4.902 4.550 -0.000 0.000 0.250 38 Y C -0.306 175.603 175.900 0.015 0.000 1.175 38 Y CA -0.254 57.852 58.100 0.011 0.000 1.205 38 Y CB 0.720 39.186 38.460 0.009 0.000 1.201 38 Y HN -0.113 nan 8.280 nan 0.000 0.532 39 T N 0.784 115.421 114.554 0.139 0.000 2.889 39 T HA 0.095 4.445 4.350 -0.000 0.000 0.291 39 T C -0.162 174.588 174.700 0.084 0.000 0.995 39 T CA -0.507 61.653 62.100 0.101 0.000 1.092 39 T CB 0.670 69.583 68.868 0.075 0.000 0.954 39 T HN 0.131 nan 8.240 nan 0.000 0.506 40 N N 3.054 121.800 118.700 0.076 0.000 2.527 40 N HA 0.313 5.053 4.740 -0.000 0.000 0.236 40 N C -1.044 174.501 175.510 0.058 0.000 0.999 40 N CA -0.375 52.714 53.050 0.065 0.000 0.935 40 N CB 0.136 38.660 38.487 0.061 0.000 1.132 40 N HN 0.321 nan 8.380 nan 0.000 0.511 41 K N 2.205 122.643 120.400 0.063 0.000 2.636 41 K HA 0.077 4.397 4.320 -0.000 0.000 0.268 41 K C 0.352 177.007 176.600 0.091 0.000 0.958 41 K CA -0.518 55.811 56.287 0.069 0.000 0.875 41 K CB 1.119 33.661 32.500 0.070 0.000 1.382 41 K HN 0.499 nan 8.250 nan 0.000 0.405 42 R N 1.125 121.684 120.500 0.097 0.000 2.103 42 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 42 R C 1.754 178.198 176.300 0.239 0.000 1.142 42 R CA 2.588 58.772 56.100 0.140 0.000 0.960 42 R CB -0.528 29.852 30.300 0.133 0.000 0.858 42 R HN 0.877 nan 8.270 nan 0.000 0.439 43 G N 0.117 109.045 108.800 0.214 0.000 2.681 43 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.220 43 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.220 43 G C 1.464 176.526 174.900 0.269 0.000 1.210 43 G CA 1.662 46.915 45.100 0.255 0.000 0.783 43 G HN 0.580 nan 8.290 nan 0.000 0.609 44 A N 0.443 123.360 122.820 0.161 0.000 1.883 44 A HA -0.348 3.972 4.320 -0.000 0.000 0.226 44 A C 2.162 179.793 177.584 0.079 0.000 1.512 44 A CA 2.758 54.857 52.037 0.104 0.000 0.738 44 A CB -1.450 17.592 19.000 0.070 0.000 0.848 44 A HN 0.987 nan 8.150 nan 0.000 0.477 45 Y N -0.698 119.550 120.300 -0.088 0.000 2.144 45 Y HA -0.361 4.189 4.550 -0.000 0.000 0.277 45 Y C 1.957 177.643 175.900 -0.356 0.000 1.229 45 Y CA 2.692 60.627 58.100 -0.275 0.000 1.144 45 Y CB -0.469 37.718 38.460 -0.456 0.000 0.953 45 Y HN 0.314 nan 8.280 nan 0.000 0.515 46 F N -1.432 118.650 119.950 0.220 0.000 2.147 46 F HA -0.088 4.439 4.527 -0.000 0.000 0.291 46 F C 2.303 178.113 175.800 0.016 0.000 1.093 46 F CA 1.302 59.378 58.000 0.127 0.000 1.263 46 F CB -1.081 38.030 39.000 0.186 0.000 1.036 46 F HN -0.204 nan 8.300 nan 0.000 0.481 47 V N 0.318 120.358 119.914 0.210 0.000 2.660 47 V HA -0.311 3.809 4.120 -0.000 0.000 0.257 47 V C 2.279 178.393 176.094 0.033 0.000 1.088 47 V CA 1.456 63.823 62.300 0.113 0.000 1.106 47 V CB -1.716 30.167 31.823 0.100 0.000 0.686 47 V HN 0.352 nan 8.190 nan 0.000 0.481 48 A N 0.238 123.037 122.820 -0.034 0.000 1.833 48 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 48 A C 2.160 179.673 177.584 -0.118 0.000 1.275 48 A CA 1.754 53.728 52.037 -0.106 0.000 0.602 48 A CB -0.717 18.156 19.000 -0.211 0.000 0.929 48 A HN 0.374 nan 8.150 nan 0.000 0.462 49 K N -0.757 119.508 120.400 -0.226 0.000 2.067 49 K HA -0.249 4.071 4.320 -0.000 0.000 0.226 49 K C 1.812 178.378 176.600 -0.056 0.000 1.046 49 K CA 2.312 58.492 56.287 -0.178 0.000 0.967 49 K CB -1.114 31.266 32.500 -0.199 0.000 0.749 49 K HN 0.278 nan 8.250 nan 0.000 0.456 50 V N 0.951 120.867 119.914 0.004 0.000 2.317 50 V HA -0.246 3.874 4.120 -0.000 0.000 0.251 50 V C 2.031 178.132 176.094 0.012 0.000 1.065 50 V CA 2.289 64.608 62.300 0.030 0.000 1.049 50 V CB -0.387 31.476 31.823 0.066 0.000 0.651 50 V HN 0.499 nan 8.190 nan 0.000 0.450 51 L N 0.104 121.329 121.223 0.002 0.000 2.044 51 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 51 L C 2.429 179.293 176.870 -0.011 0.000 1.075 51 L CA 2.673 57.514 54.840 0.000 0.000 0.747 51 L CB -1.477 40.582 42.059 0.001 0.000 0.903 51 L HN 0.482 nan 8.230 nan 0.000 0.435 52 E N -0.113 120.068 120.200 -0.032 0.000 2.333 52 E HA -0.214 4.136 4.350 -0.000 0.000 0.200 52 E C 2.275 178.860 176.600 -0.024 0.000 1.010 52 E CA 1.419 57.797 56.400 -0.037 0.000 0.841 52 E CB -0.047 29.611 29.700 -0.069 0.000 0.757 52 E HN 0.575 nan 8.360 nan 0.000 0.508 53 S N -1.424 114.266 115.700 -0.018 0.000 2.468 53 S HA 0.173 4.643 4.470 -0.000 0.000 0.226 53 S C 1.989 176.589 174.600 0.000 0.000 1.051 53 S CA 0.575 58.771 58.200 -0.007 0.000 0.943 53 S CB -0.201 62.996 63.200 -0.004 0.000 0.810 53 S HN 0.350 nan 8.310 nan 0.000 0.509 54 A N 1.425 124.246 122.820 0.000 0.000 2.076 54 A HA 0.209 4.529 4.320 -0.000 0.000 0.220 54 A C 2.253 179.837 177.584 0.001 0.000 1.160 54 A CA 1.777 53.814 52.037 -0.001 0.000 0.653 54 A CB -1.096 17.906 19.000 0.004 0.000 0.801 54 A HN 0.729 nan 8.150 nan 0.000 0.455 55 A N -0.041 122.782 122.820 0.006 0.000 1.826 55 A HA 0.263 4.583 4.320 -0.000 0.000 0.214 55 A C 2.535 180.128 177.584 0.015 0.000 1.212 55 A CA 1.835 53.879 52.037 0.012 0.000 0.605 55 A CB -1.390 17.615 19.000 0.008 0.000 0.861 55 A HN 1.192 nan 8.150 nan 0.000 0.447 56 A N 0.025 122.851 122.820 0.011 0.000 2.009 56 A HA -0.310 4.010 4.320 -0.000 0.000 0.222 56 A C 1.921 179.525 177.584 0.033 0.000 1.175 56 A CA 2.144 54.192 52.037 0.017 0.000 0.651 56 A CB -1.117 17.889 19.000 0.010 0.000 0.815 56 A HN 0.745 nan 8.150 nan 0.000 0.459 57 N N -0.484 118.236 118.700 0.033 0.000 2.080 57 N HA -0.084 4.656 4.740 -0.000 0.000 0.189 57 N C 2.046 177.613 175.510 0.096 0.000 1.036 57 N CA 1.002 54.088 53.050 0.061 0.000 0.846 57 N CB -0.234 38.265 38.487 0.020 0.000 1.015 57 N HN 0.492 nan 8.380 nan 0.000 0.423 58 A N 0.668 123.509 122.820 0.035 0.000 1.978 58 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 58 A C 2.182 179.821 177.584 0.091 0.000 1.170 58 A CA 1.248 53.312 52.037 0.045 0.000 0.636 58 A CB -0.482 18.529 19.000 0.018 0.000 0.810 58 A HN 0.118 nan 8.150 nan 0.000 0.448 59 V N 0.091 120.043 119.914 0.064 0.000 2.450 59 V HA -0.114 4.006 4.120 -0.000 0.000 0.222 59 V C 1.889 178.013 176.094 0.051 0.000 1.102 59 V CA 1.193 63.523 62.300 0.049 0.000 1.102 59 V CB -0.874 30.965 31.823 0.028 0.000 0.715 59 V HN 0.498 nan 8.190 nan 0.000 0.491 60 N N 0.583 119.306 118.700 0.040 0.000 2.661 60 N HA -0.165 4.575 4.740 -0.000 0.000 0.196 60 N C 1.189 176.718 175.510 0.032 0.000 1.129 60 N CA 1.487 54.555 53.050 0.029 0.000 0.938 60 N CB -0.242 38.259 38.487 0.023 0.000 0.966 60 N HN 0.614 nan 8.380 nan 0.000 0.450 61 N N -1.751 116.990 118.700 0.068 0.000 2.509 61 N HA 0.046 4.786 4.740 -0.000 0.000 0.254 61 N C 0.019 175.499 175.510 -0.050 0.000 1.064 61 N CA -0.117 52.956 53.050 0.037 0.000 0.865 61 N CB 0.348 38.914 38.487 0.132 0.000 1.659 61 N HN 0.095 nan 8.380 nan 0.000 0.495 62 H N 1.760 120.832 119.070 0.003 0.000 2.487 62 H HA 0.104 4.660 4.556 -0.000 0.000 0.290 62 H C -0.866 174.463 175.328 0.000 0.000 1.081 62 H CA -0.356 55.694 56.048 0.003 0.000 1.116 62 H CB -0.352 29.414 29.762 0.007 0.000 1.560 62 H HN 0.251 nan 8.280 nan 0.000 0.548 63 D N 0.653 121.101 120.400 0.079 0.000 4.055 63 D HA -0.277 4.363 4.640 -0.000 0.000 0.198 63 D C 0.264 176.590 176.300 0.044 0.000 1.089 63 D CA 0.668 54.693 54.000 0.042 0.000 1.033 63 D CB -0.429 40.380 40.800 0.014 0.000 0.876 63 D HN 0.497 nan 8.370 nan 0.000 0.468 64 M N 1.456 121.078 119.600 0.036 0.000 2.211 64 M HA 0.195 4.675 4.480 -0.000 0.000 0.338 64 M C 0.506 176.806 176.300 -0.002 0.000 0.893 64 M CA -0.407 54.904 55.300 0.019 0.000 1.096 64 M CB 0.976 33.593 32.600 0.028 0.000 1.923 64 M HN 0.450 nan 8.290 nan 0.000 0.656 65 L N 2.559 123.784 121.223 0.002 0.000 2.020 65 L HA -0.126 4.214 4.340 -0.000 0.000 0.595 65 L C 0.013 176.880 176.870 -0.006 0.000 0.999 65 L CA -0.137 54.698 54.840 -0.007 0.000 1.275 65 L CB 0.053 42.099 42.059 -0.021 0.000 2.034 65 L HN 0.450 nan 8.230 nan 0.000 1.022 66 E N 4.422 124.622 120.200 0.000 0.000 3.259 66 E HA -0.060 4.290 4.350 -0.000 0.000 0.307 66 E C 0.256 176.857 176.600 0.001 0.000 1.375 66 E CA 0.915 57.317 56.400 0.004 0.000 1.472 66 E CB 0.113 29.816 29.700 0.006 0.000 1.174 66 E HN 0.661 nan 8.360 nan 0.000 0.473 67 D N 0.167 120.564 120.400 -0.006 0.000 1.689 67 D HA 0.010 4.649 4.640 -0.000 0.000 0.643 67 D C 0.297 176.583 176.300 -0.023 0.000 0.804 67 D CA -0.084 53.911 54.000 -0.008 0.000 1.125 67 D CB 0.345 41.138 40.800 -0.012 0.000 1.506 67 D HN 0.167 nan 8.370 nan 0.000 0.499 68 R N 1.197 121.669 120.500 -0.046 0.000 3.179 68 R HA 0.266 4.606 4.340 -0.000 0.000 0.317 68 R C -0.524 175.710 176.300 -0.109 0.000 1.331 68 R CA -0.003 56.042 56.100 -0.091 0.000 1.184 68 R CB 0.130 30.359 30.300 -0.120 0.000 1.408 68 R HN 0.027 nan 8.270 nan 0.000 0.598 69 L N -2.376 118.816 121.223 -0.051 0.000 2.327 69 L HA 0.649 4.989 4.340 -0.000 0.000 0.258 69 L C -0.107 176.837 176.870 0.123 0.000 1.024 69 L CA -1.710 53.125 54.840 -0.008 0.000 0.825 69 L CB 0.236 42.320 42.059 0.041 0.000 1.386 69 L HN 0.100 nan 8.230 nan 0.000 0.417 70 Y N -2.447 117.856 120.300 0.004 0.000 3.133 70 Y HA 0.820 5.370 4.550 -0.000 0.000 0.279 70 Y C -1.025 174.876 175.900 0.002 0.000 1.930 70 Y CA -1.486 56.618 58.100 0.007 0.000 1.059 70 Y CB 1.447 39.916 38.460 0.016 0.000 1.966 70 Y HN 0.139 nan 8.280 nan 0.000 0.435 71 V N 2.696 122.483 119.914 -0.212 0.000 2.192 71 V HA 0.150 4.270 4.120 -0.000 0.000 0.264 71 V C 0.931 176.616 176.094 -0.681 0.000 1.155 71 V CA -0.312 61.796 62.300 -0.320 0.000 1.005 71 V CB 0.212 31.924 31.823 -0.184 0.000 1.201 71 V HN 0.713 nan 8.190 nan 0.000 0.468 72 K N 3.406 123.419 120.400 -0.645 0.000 2.107 72 K HA -0.081 4.239 4.320 -0.000 0.000 0.211 72 K C 0.589 176.984 176.600 -0.342 0.000 1.049 72 K CA 1.954 57.931 56.287 -0.516 0.000 0.927 72 K CB 0.062 32.498 32.500 -0.108 0.000 0.714 72 K HN 0.840 nan 8.250 nan 0.000 0.452 73 A N -3.140 119.527 122.820 -0.255 0.000 2.402 73 A HA 0.669 4.989 4.320 -0.000 0.000 0.295 73 A C -1.406 176.082 177.584 -0.161 0.000 1.001 73 A CA -0.510 51.397 52.037 -0.216 0.000 0.592 73 A CB -0.280 18.574 19.000 -0.243 0.000 1.404 73 A HN 0.708 nan 8.150 nan 0.000 0.493 74 A N -1.769 120.948 122.820 -0.172 0.000 2.462 74 A HA 1.042 5.362 4.320 -0.000 0.000 0.299 74 A C -1.146 176.541 177.584 0.172 0.000 1.047 74 A CA 0.563 52.619 52.037 0.033 0.000 0.581 74 A CB 0.191 19.241 19.000 0.083 0.000 1.466 74 A HN 2.967 nan 8.150 nan 0.000 0.616 75 Y N -4.328 115.972 120.300 -0.001 0.000 3.132 75 Y HA 0.554 5.104 4.550 -0.000 0.000 0.427 75 Y C -1.564 174.350 175.900 0.023 0.000 1.173 75 Y CA -0.786 57.319 58.100 0.008 0.000 1.196 75 Y CB -0.769 37.695 38.460 0.006 0.000 2.175 75 Y HN 2.042 nan 8.280 nan 0.000 0.436 76 V N 1.263 121.156 119.914 -0.035 0.000 3.012 76 V HA 0.766 4.886 4.120 -0.000 0.000 0.307 76 V C -1.864 174.130 176.094 -0.168 0.000 1.166 76 V CA -0.387 61.829 62.300 -0.141 0.000 0.974 76 V CB 2.133 33.938 31.823 -0.029 0.000 1.040 76 V HN 0.877 nan 8.190 nan 0.000 0.428 77 D N 3.580 123.887 120.400 -0.156 0.000 2.787 77 D HA 0.313 4.953 4.640 -0.000 0.000 0.246 77 D C -0.593 175.642 176.300 -0.108 0.000 1.150 77 D CA -0.223 53.713 54.000 -0.105 0.000 0.864 77 D CB 2.540 43.278 40.800 -0.104 0.000 1.481 77 D HN 0.824 nan 8.370 nan 0.000 0.509 78 E N 0.752 120.877 120.200 -0.124 0.000 2.438 78 E HA 0.322 4.672 4.350 -0.000 0.000 0.261 78 E C 0.124 176.538 176.600 -0.311 0.000 1.103 78 E CA 0.040 56.327 56.400 -0.190 0.000 0.959 78 E CB 0.674 30.299 29.700 -0.124 0.000 0.958 78 E HN 0.520 nan 8.360 nan 0.000 0.447 79 G N 1.874 110.437 108.800 -0.395 0.000 3.212 79 G HA2 0.435 4.395 3.960 -0.000 0.000 0.188 79 G HA3 0.435 4.395 3.960 -0.000 0.000 0.188 79 G C -2.417 172.323 174.900 -0.267 0.000 1.254 79 G CA -0.848 43.978 45.100 -0.456 0.000 0.957 79 G HN 0.631 nan 8.290 nan 0.000 0.596 80 P HA 0.420 nan 4.420 nan 0.000 0.271 80 P C -0.481 176.695 177.300 -0.207 0.000 1.218 80 P CA 0.133 63.105 63.100 -0.213 0.000 0.780 80 P CB 1.389 32.933 31.700 -0.260 0.000 0.901 81 A N 2.947 125.681 122.820 -0.143 0.000 2.316 81 A HA 0.424 4.744 4.320 -0.000 0.000 0.284 81 A C -0.136 177.381 177.584 -0.111 0.000 1.115 81 A CA -0.497 51.468 52.037 -0.121 0.000 0.812 81 A CB 0.032 18.979 19.000 -0.088 0.000 1.064 81 A HN 0.469 nan 8.150 nan 0.000 0.489 82 L N 2.560 123.723 121.223 -0.100 0.000 2.701 82 L HA 0.209 4.549 4.340 -0.000 0.000 0.237 82 L C 0.230 177.063 176.870 -0.061 0.000 1.204 82 L CA 0.162 54.953 54.840 -0.083 0.000 1.109 82 L CB -0.131 41.877 42.059 -0.084 0.000 1.409 82 L HN 0.627 nan 8.230 nan 0.000 0.428 83 K N 2.152 122.519 120.400 -0.054 0.000 2.440 83 K HA 0.031 4.351 4.320 -0.000 0.000 0.275 83 K C 0.209 176.788 176.600 -0.036 0.000 1.082 83 K CA 0.291 56.553 56.287 -0.042 0.000 1.135 83 K CB 0.440 32.918 32.500 -0.037 0.000 0.864 83 K HN 0.254 nan 8.250 nan 0.000 0.479 84 R N 1.406 121.887 120.500 -0.032 0.000 2.939 84 R HA 0.545 4.885 4.340 -0.000 0.000 0.254 84 R C -0.729 175.558 176.300 -0.023 0.000 1.123 84 R CA -1.018 55.066 56.100 -0.027 0.000 1.020 84 R CB 1.823 32.107 30.300 -0.027 0.000 1.206 84 R HN 0.266 nan 8.270 nan 0.000 0.491 85 V N 2.204 122.107 119.914 -0.019 0.000 2.487 85 V HA 0.369 4.489 4.120 -0.000 0.000 0.298 85 V C -0.770 175.315 176.094 -0.014 0.000 1.028 85 V CA -0.929 61.361 62.300 -0.016 0.000 0.860 85 V CB 1.832 33.646 31.823 -0.014 0.000 0.991 85 V HN 0.437 nan 8.190 nan 0.000 0.427 86 L N 8.386 129.601 121.223 -0.014 0.000 2.287 86 L HA 0.721 5.061 4.340 -0.000 0.000 0.287 86 L C -2.670 174.194 176.870 -0.010 0.000 1.022 86 L CA -1.964 52.869 54.840 -0.012 0.000 0.814 86 L CB 1.809 43.860 42.059 -0.012 0.000 1.217 86 L HN 0.376 nan 8.230 nan 0.000 0.420 87 P HA 0.411 nan 4.420 nan 0.000 0.282 87 P C -1.153 176.142 177.300 -0.007 0.000 1.262 87 P CA -0.400 62.695 63.100 -0.008 0.000 0.773 87 P CB 1.074 32.769 31.700 -0.007 0.000 0.879 88 R N 2.632 123.128 120.500 -0.007 0.000 2.856 88 R HA 0.772 5.112 4.340 -0.000 0.000 0.258 88 R C -0.217 176.080 176.300 -0.006 0.000 1.066 88 R CA -1.054 55.042 56.100 -0.006 0.000 1.045 88 R CB 0.573 30.868 30.300 -0.007 0.000 1.178 88 R HN 0.478 nan 8.270 nan 0.000 0.499 89 A N 1.461 124.278 122.820 -0.005 0.000 2.583 89 A HA 0.057 4.377 4.320 -0.000 0.000 0.231 89 A C -0.283 177.298 177.584 -0.004 0.000 1.065 89 A CA 0.450 52.485 52.037 -0.004 0.000 0.760 89 A CB -0.136 18.862 19.000 -0.004 0.000 1.001 89 A HN 0.814 nan 8.150 nan 0.000 0.509 90 R N 0.173 120.670 120.500 -0.004 0.000 3.225 90 R HA -0.220 4.120 4.340 -0.000 0.000 0.245 90 R C 1.048 177.345 176.300 -0.004 0.000 0.928 90 R CA 0.774 56.872 56.100 -0.004 0.000 0.632 90 R CB -2.384 27.914 30.300 -0.004 0.000 1.038 90 R HN 2.277 nan 8.270 nan 0.000 0.461 91 G N 0.375 109.172 108.800 -0.004 0.000 2.416 91 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.301 91 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.301 91 G C 0.816 175.713 174.900 -0.005 0.000 0.985 91 G CA 0.952 46.049 45.100 -0.005 0.000 0.934 91 G HN 0.631 nan 8.290 nan 0.000 0.513 92 R N 0.402 120.899 120.500 -0.005 0.000 2.140 92 R HA 0.467 4.807 4.340 -0.000 0.000 0.213 92 R C 1.766 178.062 176.300 -0.007 0.000 1.059 92 R CA 0.966 57.063 56.100 -0.006 0.000 1.000 92 R CB -0.253 30.044 30.300 -0.006 0.000 0.910 92 R HN 1.546 nan 8.270 nan 0.000 0.455 93 A N 2.161 124.977 122.820 -0.007 0.000 1.785 93 A HA -0.203 4.117 4.320 -0.000 0.000 0.343 93 A C -1.046 176.533 177.584 -0.009 0.000 1.513 93 A CA 1.200 53.232 52.037 -0.008 0.000 1.629 93 A CB -0.399 18.596 19.000 -0.008 0.000 0.699 93 A HN 0.494 nan 8.150 nan 0.000 0.235 94 D N 0.481 120.875 120.400 -0.010 0.000 2.374 94 D HA 0.628 5.268 4.640 -0.000 0.000 0.239 94 D C 0.599 176.891 176.300 -0.014 0.000 0.991 94 D CA 0.039 54.032 54.000 -0.012 0.000 0.960 94 D CB 1.286 42.079 40.800 -0.011 0.000 1.284 94 D HN 0.844 nan 8.370 nan 0.000 0.512 95 I N -0.655 119.906 120.570 -0.016 0.000 2.371 95 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 95 I C -0.170 175.934 176.117 -0.021 0.000 1.028 95 I CA -0.571 60.718 61.300 -0.019 0.000 1.345 95 I CB 0.627 38.615 38.000 -0.020 0.000 1.407 95 I HN 0.114 nan 8.210 nan 0.000 0.501 96 I N 6.381 126.938 120.570 -0.022 0.000 3.062 96 I HA 0.414 4.584 4.170 -0.000 0.000 0.318 96 I C -0.310 175.788 176.117 -0.031 0.000 1.026 96 I CA -0.460 60.825 61.300 -0.024 0.000 1.096 96 I CB 1.136 39.122 38.000 -0.023 0.000 1.348 96 I HN 0.592 nan 8.210 nan 0.000 0.543 97 K N 4.984 125.363 120.400 -0.035 0.000 2.675 97 K HA 0.287 4.607 4.320 -0.000 0.000 0.224 97 K C -1.212 175.358 176.600 -0.050 0.000 1.003 97 K CA -0.697 55.564 56.287 -0.044 0.000 1.034 97 K CB 1.040 33.513 32.500 -0.045 0.000 1.218 97 K HN 0.422 nan 8.250 nan 0.000 0.507 98 K N 3.342 123.710 120.400 -0.054 0.000 2.383 98 K HA 0.168 4.488 4.320 -0.000 0.000 0.286 98 K C 0.323 176.876 176.600 -0.079 0.000 1.051 98 K CA -0.193 56.059 56.287 -0.060 0.000 0.974 98 K CB 0.836 33.302 32.500 -0.056 0.000 0.968 98 K HN 0.269 nan 8.250 nan 0.000 0.475 99 R N 1.072 121.521 120.500 -0.084 0.000 2.553 99 R HA 0.334 4.674 4.340 -0.000 0.000 0.263 99 R C 0.424 176.645 176.300 -0.132 0.000 1.066 99 R CA -0.508 55.528 56.100 -0.107 0.000 1.135 99 R CB 1.241 31.484 30.300 -0.095 0.000 1.148 99 R HN 0.523 nan 8.270 nan 0.000 0.558 100 T N -0.814 113.639 114.554 -0.168 0.000 2.906 100 T HA 0.518 4.868 4.350 -0.000 0.000 0.295 100 T C -1.104 173.462 174.700 -0.222 0.000 1.075 100 T CA -0.442 61.543 62.100 -0.193 0.000 1.005 100 T CB 1.319 70.049 68.868 -0.229 0.000 1.136 100 T HN 0.483 nan 8.240 nan 0.000 0.498 101 S N 1.411 116.995 115.700 -0.193 0.000 2.540 101 S HA 0.411 4.881 4.470 -0.000 0.000 0.275 101 S C -1.391 173.171 174.600 -0.065 0.000 1.123 101 S CA -0.741 57.352 58.200 -0.178 0.000 0.907 101 S CB 1.022 64.152 63.200 -0.117 0.000 1.081 101 S HN 0.798 nan 8.310 nan 0.000 0.476 102 H N 2.296 121.341 119.070 -0.041 0.000 2.818 102 H HA 0.362 4.918 4.556 -0.000 0.000 0.269 102 H C 0.080 175.347 175.328 -0.102 0.000 1.277 102 H CA -0.656 55.364 56.048 -0.046 0.000 1.290 102 H CB -0.011 29.724 29.762 -0.045 0.000 1.479 102 H HN 0.499 nan 8.280 nan 0.000 0.507 103 I N 0.824 121.425 120.570 0.053 0.000 2.337 103 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 103 I C -0.272 175.849 176.117 0.007 0.000 1.046 103 I CA -0.346 60.960 61.300 0.011 0.000 1.324 103 I CB 0.947 38.980 38.000 0.055 0.000 1.409 103 I HN 0.215 nan 8.210 nan 0.000 0.494 104 T N 5.645 120.182 114.554 -0.029 0.000 2.867 104 T HA 0.553 4.903 4.350 -0.000 0.000 0.282 104 T C -0.054 174.762 174.700 0.194 0.000 1.000 104 T CA -0.492 61.651 62.100 0.072 0.000 1.042 104 T CB 2.057 70.982 68.868 0.094 0.000 0.973 104 T HN 0.470 nan 8.240 nan 0.000 0.465 105 V N 4.811 124.804 119.914 0.131 0.000 2.443 105 V HA 0.327 4.447 4.120 -0.000 0.000 0.272 105 V C 0.077 176.199 176.094 0.046 0.000 1.002 105 V CA -0.952 61.403 62.300 0.091 0.000 0.840 105 V CB 0.399 32.255 31.823 0.054 0.000 1.042 105 V HN 0.865 nan 8.190 nan 0.000 0.446 106 I N 1.786 122.373 120.570 0.029 0.000 2.441 106 I HA 0.617 4.787 4.170 -0.000 0.000 0.287 106 I C -0.617 175.479 176.117 -0.035 0.000 1.049 106 I CA -0.060 61.233 61.300 -0.013 0.000 1.381 106 I CB 0.988 38.969 38.000 -0.033 0.000 1.409 106 I HN 0.251 nan 8.210 nan 0.000 0.523 107 L N 5.449 126.663 121.223 -0.016 0.000 2.397 107 L HA 0.948 5.288 4.340 -0.000 0.000 0.266 107 L C 0.560 177.493 176.870 0.104 0.000 1.040 107 L CA -0.296 54.561 54.840 0.029 0.000 0.800 107 L CB 1.495 43.580 42.059 0.044 0.000 1.324 107 L HN 0.976 nan 8.230 nan 0.000 0.469 108 G N -0.887 108.090 108.800 0.295 0.000 2.663 108 G HA2 0.588 4.548 3.960 -0.000 0.000 0.299 108 G HA3 0.588 4.548 3.960 -0.000 0.000 0.299 108 G C -1.630 173.384 174.900 0.190 0.000 1.372 108 G CA -0.455 44.891 45.100 0.409 0.000 0.781 108 G HN 0.392 nan 8.290 nan 0.000 0.491 109 E N -0.093 120.050 120.200 -0.095 0.000 2.256 109 E HA 0.430 4.780 4.350 -0.000 0.000 0.267 109 E C -0.574 175.712 176.600 -0.525 0.000 0.892 109 E CA -0.922 55.322 56.400 -0.260 0.000 0.775 109 E CB 2.568 32.192 29.700 -0.127 0.000 1.207 109 E HN 0.304 nan 8.360 nan 0.000 0.420 110 K N 2.145 122.273 120.400 -0.453 0.000 2.274 110 K HA -0.079 4.241 4.320 -0.000 0.000 0.255 110 K C 1.258 177.693 176.600 -0.276 0.000 1.005 110 K CA 0.432 56.493 56.287 -0.378 0.000 0.864 110 K CB 0.189 32.524 32.500 -0.275 0.000 1.013 110 K HN 0.556 nan 8.250 nan 0.000 0.519 111 H N -0.175 118.786 119.070 -0.182 0.000 4.542 111 H HA 0.051 4.607 4.556 -0.000 0.000 0.293 111 H C 0.375 175.656 175.328 -0.078 0.000 0.934 111 H CA 0.852 56.837 56.048 -0.105 0.000 0.795 111 H CB -0.891 28.831 29.762 -0.066 0.000 2.058 111 H HN 0.567 nan 8.280 nan 0.000 1.431 112 G N -0.878 107.836 108.800 -0.143 0.000 2.308 112 G HA2 0.492 4.452 3.960 -0.000 0.000 0.182 112 G HA3 0.492 4.452 3.960 -0.000 0.000 0.182 112 G C -0.700 174.208 174.900 0.014 0.000 1.488 112 G CA 0.217 45.239 45.100 -0.130 0.000 1.144 112 G HN 0.751 nan 8.290 nan 0.000 0.608 113 K N 0.000 120.423 120.400 0.039 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.320 56.287 0.055 0.000 0.838 113 K CB 0.000 32.561 32.500 0.101 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543