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 2xg0_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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 E N 3.537 123.718 120.200 -0.032 0.000 2.413 2 E HA 0.922 5.272 4.350 -0.000 0.000 0.277 2 E C -1.608 174.869 176.600 -0.205 0.000 0.958 2 E CA -1.359 54.994 56.400 -0.079 0.000 0.779 2 E CB 2.046 31.714 29.700 -0.053 0.000 1.278 2 E HN 0.818 nan 8.360 nan 0.000 0.456 3 A N 1.483 124.167 122.820 -0.227 0.000 2.330 3 A HA 0.616 4.936 4.320 -0.000 0.000 0.327 3 A C -0.683 176.789 177.584 -0.186 0.000 1.155 3 A CA -0.726 51.115 52.037 -0.326 0.000 0.803 3 A CB 1.407 20.231 19.000 -0.293 0.000 1.208 3 A HN 0.573 nan 8.150 nan 0.000 0.477 4 K N 1.118 121.428 120.400 -0.151 0.000 2.221 4 K HA 0.781 5.101 4.320 -0.000 0.000 0.243 4 K C 0.346 176.902 176.600 -0.073 0.000 0.968 4 K CA 0.073 56.302 56.287 -0.097 0.000 0.846 4 K CB 1.874 34.339 32.500 -0.058 0.000 1.141 4 K HN 0.752 nan 8.250 nan 0.000 0.434 5 A N 2.488 125.265 122.820 -0.072 0.000 2.336 5 A HA 0.530 4.850 4.320 -0.000 0.000 0.212 5 A C -0.533 177.029 177.584 -0.036 0.000 2.317 5 A CA -0.064 51.941 52.037 -0.053 0.000 1.564 5 A CB -0.318 18.643 19.000 -0.064 0.000 1.096 5 A HN 0.756 nan 8.150 nan 0.000 0.441 6 I N -1.185 119.365 120.570 -0.033 0.000 7.505 6 I HA -0.103 4.067 4.170 -0.000 0.000 0.126 6 I C -0.232 175.882 176.117 -0.005 0.000 1.841 6 I CA 0.277 61.572 61.300 -0.009 0.000 2.037 6 I CB -1.451 36.542 38.000 -0.012 0.000 3.664 6 I HN 0.707 nan 8.210 nan 0.000 0.169 7 A N 7.386 130.219 122.820 0.022 0.000 2.322 7 A HA 0.750 5.070 4.320 -0.000 0.000 0.327 7 A C 0.268 177.896 177.584 0.074 0.000 1.394 7 A CA -0.578 51.478 52.037 0.032 0.000 0.921 7 A CB 0.582 19.608 19.000 0.044 0.000 1.153 7 A HN 0.616 nan 8.150 nan 0.000 0.523 8 R N 0.927 121.457 120.500 0.050 0.000 2.528 8 R HA 0.432 4.772 4.340 -0.000 0.000 0.271 8 R C -0.721 175.804 176.300 0.375 0.000 1.056 8 R CA -0.608 55.592 56.100 0.167 0.000 1.117 8 R CB 0.367 30.575 30.300 -0.152 0.000 1.085 8 R HN 0.640 nan 8.270 nan 0.000 0.530 9 Y N -0.584 119.943 120.300 0.379 0.000 3.929 9 Y HA -0.262 4.288 4.550 -0.000 0.000 0.225 9 Y C 1.241 177.145 175.900 0.007 0.000 1.200 9 Y CA 0.213 58.397 58.100 0.139 0.000 1.791 9 Y CB -2.335 36.181 38.460 0.092 0.000 1.561 9 Y HN 0.495 nan 8.280 nan 0.000 0.657 10 V N -0.259 119.705 119.914 0.083 0.000 2.252 10 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 10 V C 1.881 177.832 176.094 -0.237 0.000 1.056 10 V CA 2.424 64.641 62.300 -0.138 0.000 1.022 10 V CB -0.282 31.367 31.823 -0.291 0.000 0.641 10 V HN 0.583 nan 8.190 nan 0.000 0.445 11 R N -0.408 119.974 120.500 -0.196 0.000 2.883 11 R HA -0.055 4.285 4.340 -0.000 0.000 0.272 11 R C -0.998 175.200 176.300 -0.169 0.000 1.043 11 R CA 0.625 56.632 56.100 -0.156 0.000 0.665 11 R CB -1.449 28.797 30.300 -0.091 0.000 1.382 11 R HN 0.591 nan 8.270 nan 0.000 0.376 12 I N -0.529 119.953 120.570 -0.148 0.000 2.785 12 I HA 0.238 4.408 4.170 -0.000 0.000 0.293 12 I C -0.484 175.601 176.117 -0.053 0.000 1.446 12 I CA -0.420 60.839 61.300 -0.068 0.000 1.028 12 I CB 2.142 40.109 38.000 -0.055 0.000 1.349 12 I HN 0.218 nan 8.210 nan 0.000 0.438 13 S N 8.614 124.302 115.700 -0.020 0.000 2.509 13 S HA 0.245 4.715 4.470 -0.000 0.000 0.287 13 S C -1.339 173.253 174.600 -0.013 0.000 1.248 13 S CA -0.735 57.451 58.200 -0.024 0.000 1.089 13 S CB 0.660 63.853 63.200 -0.010 0.000 0.900 13 S HN 0.593 nan 8.310 nan 0.000 0.496 14 P HA -0.247 nan 4.420 nan 0.000 0.216 14 P C 1.495 178.801 177.300 0.009 0.000 1.157 14 P CA 1.203 64.297 63.100 -0.011 0.000 0.880 14 P CB -0.027 31.656 31.700 -0.027 0.000 0.791 15 R N 0.571 121.072 120.500 0.002 0.000 2.153 15 R HA -0.205 4.135 4.340 -0.000 0.000 0.252 15 R C 2.297 178.610 176.300 0.022 0.000 1.158 15 R CA 2.149 58.255 56.100 0.010 0.000 0.975 15 R CB -0.252 30.050 30.300 0.004 0.000 0.871 15 R HN 0.195 nan 8.270 nan 0.000 0.450 16 K N -0.661 119.754 120.400 0.026 0.000 2.007 16 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 16 K C 2.057 178.690 176.600 0.056 0.000 1.047 16 K CA 1.512 57.823 56.287 0.040 0.000 0.937 16 K CB -0.027 32.500 32.500 0.045 0.000 0.718 16 K HN 0.012 nan 8.250 nan 0.000 0.438 17 V N 1.641 121.594 119.914 0.065 0.000 2.295 17 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 17 V C 2.155 178.289 176.094 0.066 0.000 1.049 17 V CA 1.664 64.014 62.300 0.085 0.000 1.024 17 V CB -0.645 31.231 31.823 0.088 0.000 0.648 17 V HN 0.274 nan 8.190 nan 0.000 0.447 18 R N -0.189 120.343 120.500 0.054 0.000 2.159 18 R HA -0.245 4.095 4.340 -0.000 0.000 0.252 18 R C 2.296 178.624 176.300 0.046 0.000 1.144 18 R CA 2.040 58.172 56.100 0.052 0.000 0.961 18 R CB -0.726 29.600 30.300 0.044 0.000 0.877 18 R HN 0.419 nan 8.270 nan 0.000 0.444 19 L N 0.445 121.693 121.223 0.043 0.000 2.021 19 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 19 L C 2.638 179.531 176.870 0.039 0.000 1.074 19 L CA 1.908 56.771 54.840 0.038 0.000 0.760 19 L CB -0.859 41.222 42.059 0.036 0.000 0.889 19 L HN 0.288 nan 8.230 nan 0.000 0.433 20 V N -3.682 116.260 119.914 0.047 0.000 2.591 20 V HA -0.115 4.005 4.120 -0.000 0.000 0.249 20 V C 2.304 178.419 176.094 0.036 0.000 1.053 20 V CA 1.118 63.444 62.300 0.044 0.000 1.068 20 V CB -0.178 31.677 31.823 0.054 0.000 0.689 20 V HN 0.139 nan 8.190 nan 0.000 0.462 21 V N 1.673 121.610 119.914 0.038 0.000 2.287 21 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 21 V C 2.581 178.685 176.094 0.016 0.000 1.053 21 V CA 2.752 65.067 62.300 0.023 0.000 1.027 21 V CB -0.897 30.944 31.823 0.030 0.000 0.646 21 V HN 0.592 nan 8.190 nan 0.000 0.447 22 D N -0.271 120.145 120.400 0.026 0.000 2.228 22 D HA -0.175 4.465 4.640 -0.000 0.000 0.203 22 D C 1.781 178.092 176.300 0.018 0.000 0.988 22 D CA 0.925 54.939 54.000 0.023 0.000 0.864 22 D CB -0.326 40.491 40.800 0.027 0.000 0.928 22 D HN 0.286 nan 8.370 nan 0.000 0.469 23 L N 0.464 121.699 121.223 0.020 0.000 2.456 23 L HA -0.021 4.319 4.340 -0.000 0.000 0.224 23 L C 1.830 178.710 176.870 0.016 0.000 1.148 23 L CA 1.029 55.881 54.840 0.021 0.000 0.825 23 L CB -0.238 41.837 42.059 0.027 0.000 0.937 23 L HN 0.208 nan 8.230 nan 0.000 0.450 24 I N -4.965 115.608 120.570 0.006 0.000 4.338 24 I HA 0.226 4.396 4.170 -0.000 0.000 0.329 24 I C 0.939 177.043 176.117 -0.020 0.000 1.378 24 I CA -0.572 60.726 61.300 -0.003 0.000 1.170 24 I CB -0.051 37.943 38.000 -0.010 0.000 1.206 24 I HN -0.127 nan 8.210 nan 0.000 0.432 25 R N 2.898 123.385 120.500 -0.021 0.000 2.458 25 R HA 0.275 4.615 4.340 -0.000 0.000 0.303 25 R C 0.768 177.050 176.300 -0.029 0.000 1.013 25 R CA 1.265 57.342 56.100 -0.038 0.000 1.026 25 R CB 0.043 30.333 30.300 -0.017 0.000 0.948 25 R HN 0.591 nan 8.270 nan 0.000 0.417 26 G N 3.737 112.496 108.800 -0.067 0.000 2.385 26 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.294 26 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.294 26 G C -0.667 174.264 174.900 0.052 0.000 1.070 26 G CA 0.331 45.417 45.100 -0.023 0.000 1.172 26 G HN 0.604 nan 8.290 nan 0.000 0.516 27 K N -0.481 119.952 120.400 0.056 0.000 2.536 27 K HA 0.602 4.922 4.320 -0.000 0.000 0.269 27 K C 0.467 177.144 176.600 0.130 0.000 0.965 27 K CA -0.374 55.967 56.287 0.089 0.000 0.860 27 K CB 1.643 34.170 32.500 0.045 0.000 1.423 27 K HN 0.543 nan 8.250 nan 0.000 0.438 28 S N 0.907 116.678 115.700 0.118 0.000 2.568 28 S HA 0.001 4.471 4.470 -0.000 0.000 0.282 28 S C 1.059 175.710 174.600 0.085 0.000 1.338 28 S CA -0.525 57.746 58.200 0.119 0.000 1.045 28 S CB 0.614 63.854 63.200 0.067 0.000 0.873 28 S HN 0.650 nan 8.310 nan 0.000 0.516 29 L N 1.159 122.436 121.223 0.089 0.000 2.353 29 L HA -0.022 4.318 4.340 -0.000 0.000 0.220 29 L C 2.147 179.040 176.870 0.038 0.000 1.133 29 L CA 1.834 56.705 54.840 0.052 0.000 0.798 29 L CB -1.013 41.076 42.059 0.050 0.000 0.922 29 L HN 0.995 nan 8.230 nan 0.000 0.445 30 E N -0.644 119.581 120.200 0.042 0.000 2.051 30 E HA -0.231 4.119 4.350 -0.000 0.000 0.189 30 E C 2.022 178.642 176.600 0.033 0.000 0.979 30 E CA 1.038 57.458 56.400 0.032 0.000 0.803 30 E CB -0.057 29.659 29.700 0.027 0.000 0.761 30 E HN 0.687 nan 8.360 nan 0.000 0.451 31 E N -0.080 120.141 120.200 0.035 0.000 2.072 31 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 31 E C 1.916 178.538 176.600 0.037 0.000 0.982 31 E CA 0.767 57.188 56.400 0.035 0.000 0.803 31 E CB -0.069 29.652 29.700 0.034 0.000 0.755 31 E HN 0.316 nan 8.360 nan 0.000 0.453 32 A N 1.749 124.588 122.820 0.032 0.000 1.842 32 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 32 A C 2.057 179.655 177.584 0.023 0.000 1.206 32 A CA 1.899 53.949 52.037 0.022 0.000 0.630 32 A CB -0.743 18.264 19.000 0.010 0.000 0.839 32 A HN 0.192 nan 8.150 nan 0.000 0.447 33 R N -0.487 120.025 120.500 0.019 0.000 2.190 33 R HA -0.268 4.072 4.340 -0.000 0.000 0.255 33 R C 2.035 178.356 176.300 0.036 0.000 1.143 33 R CA 2.214 58.324 56.100 0.016 0.000 0.965 33 R CB -0.783 29.528 30.300 0.017 0.000 0.889 33 R HN 0.774 nan 8.270 nan 0.000 0.448 34 N N -0.189 118.547 118.700 0.061 0.000 2.173 34 N HA -0.052 4.688 4.740 -0.000 0.000 0.184 34 N C 1.907 177.499 175.510 0.138 0.000 1.025 34 N CA 0.684 53.803 53.050 0.116 0.000 0.852 34 N CB -0.006 38.543 38.487 0.104 0.000 0.998 34 N HN 0.053 nan 8.380 nan 0.000 0.427 35 I N 1.815 122.438 120.570 0.087 0.000 2.113 35 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 35 I C 2.213 178.378 176.117 0.081 0.000 1.064 35 I CA 1.492 62.842 61.300 0.082 0.000 1.320 35 I CB -1.268 36.762 38.000 0.050 0.000 1.028 35 I HN 0.236 nan 8.210 nan 0.000 0.406 36 L N 0.034 121.284 121.223 0.045 0.000 2.012 36 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 36 L C 2.789 179.649 176.870 -0.016 0.000 1.073 36 L CA 1.386 56.234 54.840 0.014 0.000 0.748 36 L CB -0.656 41.398 42.059 -0.008 0.000 0.891 36 L HN 0.215 nan 8.230 nan 0.000 0.431 37 R N -0.920 119.564 120.500 -0.027 0.000 2.185 37 R HA -0.196 4.144 4.340 -0.000 0.000 0.247 37 R C 0.695 176.717 176.300 -0.464 0.000 1.159 37 R CA 1.477 57.458 56.100 -0.199 0.000 0.988 37 R CB -0.127 30.087 30.300 -0.142 0.000 0.871 37 R HN 0.371 nan 8.270 nan 0.000 0.458 38 Y N -1.234 119.068 120.300 0.003 0.000 2.715 38 Y HA 0.208 4.758 4.550 -0.000 0.000 0.255 38 Y C -0.248 175.656 175.900 0.006 0.000 1.139 38 Y CA -0.340 57.763 58.100 0.004 0.000 1.151 38 Y CB 1.198 39.660 38.460 0.003 0.000 1.201 38 Y HN -0.232 nan 8.280 nan 0.000 0.556 39 T N 1.065 115.661 114.554 0.070 0.000 2.728 39 T HA 0.037 4.387 4.350 -0.000 0.000 0.296 39 T C 0.276 174.995 174.700 0.031 0.000 0.940 39 T CA -0.472 61.662 62.100 0.057 0.000 1.013 39 T CB 0.124 69.017 68.868 0.042 0.000 0.912 39 T HN 0.127 nan 8.240 nan 0.000 0.484 40 N N 4.769 123.493 118.700 0.039 0.000 2.892 40 N HA 0.036 4.776 4.740 -0.000 0.000 0.300 40 N C -0.714 174.807 175.510 0.019 0.000 1.211 40 N CA 0.169 53.234 53.050 0.024 0.000 1.158 40 N CB -0.216 38.289 38.487 0.031 0.000 1.455 40 N HN 0.369 nan 8.380 nan 0.000 0.524 41 K N 1.035 121.443 120.400 0.014 0.000 2.561 41 K HA 0.102 4.422 4.320 -0.000 0.000 0.254 41 K C 0.455 177.066 176.600 0.017 0.000 0.942 41 K CA -0.586 55.714 56.287 0.023 0.000 0.818 41 K CB 1.523 34.046 32.500 0.038 0.000 1.306 41 K HN 0.176 nan 8.250 nan 0.000 0.435 42 R N 1.482 121.993 120.500 0.018 0.000 2.139 42 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 42 R C 1.483 177.810 176.300 0.045 0.000 1.145 42 R CA 2.381 58.480 56.100 -0.002 0.000 0.976 42 R CB -0.296 30.027 30.300 0.037 0.000 0.866 42 R HN 0.858 nan 8.270 nan 0.000 0.449 43 G N 0.170 109.047 108.800 0.128 0.000 2.440 43 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 43 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 43 G C 1.542 176.539 174.900 0.163 0.000 1.154 43 G CA 1.063 46.294 45.100 0.219 0.000 0.767 43 G HN 0.502 nan 8.290 nan 0.000 0.552 44 A N 0.545 123.409 122.820 0.074 0.000 1.881 44 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 44 A C 2.144 179.733 177.584 0.007 0.000 1.215 44 A CA 2.159 54.218 52.037 0.036 0.000 0.648 44 A CB -1.168 17.838 19.000 0.010 0.000 0.832 44 A HN 0.622 nan 8.150 nan 0.000 0.455 45 Y N -0.208 119.975 120.300 -0.195 0.000 2.038 45 Y HA -0.374 4.176 4.550 0.000 0.000 0.266 45 Y C 2.012 177.771 175.900 -0.234 0.000 1.220 45 Y CA 2.617 60.535 58.100 -0.302 0.000 1.107 45 Y CB -0.758 37.364 38.460 -0.562 0.000 0.932 45 Y HN 0.297 nan 8.280 nan 0.000 0.500 46 F N -1.099 118.915 119.950 0.106 0.000 2.060 46 F HA -0.180 4.347 4.527 -0.000 0.000 0.295 46 F C 2.637 178.394 175.800 -0.072 0.000 1.120 46 F CA 1.546 59.542 58.000 -0.008 0.000 1.205 46 F CB -1.589 37.481 39.000 0.117 0.000 0.986 46 F HN -0.043 nan 8.300 nan 0.000 0.470 47 V N -0.012 120.014 119.914 0.188 0.000 2.660 47 V HA -0.309 3.811 4.120 -0.000 0.000 0.257 47 V C 2.237 178.331 176.094 0.000 0.000 1.088 47 V CA 1.713 64.061 62.300 0.079 0.000 1.106 47 V CB -0.848 31.019 31.823 0.072 0.000 0.686 47 V HN 0.362 nan 8.190 nan 0.000 0.481 48 A N -0.626 122.165 122.820 -0.049 0.000 1.835 48 A HA -0.172 4.148 4.320 -0.000 0.000 0.213 48 A C 2.267 179.784 177.584 -0.111 0.000 1.210 48 A CA 1.707 53.692 52.037 -0.086 0.000 0.605 48 A CB -0.706 18.221 19.000 -0.122 0.000 0.860 48 A HN 0.490 nan 8.150 nan 0.000 0.447 49 K N -0.300 119.984 120.400 -0.194 0.000 2.127 49 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 49 K C 1.900 178.449 176.600 -0.086 0.000 1.050 49 K CA 2.112 58.289 56.287 -0.183 0.000 0.929 49 K CB -0.438 31.886 32.500 -0.293 0.000 0.715 49 K HN 0.325 nan 8.250 nan 0.000 0.457 50 V N 1.318 121.203 119.914 -0.047 0.000 2.307 50 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 50 V C 2.021 178.089 176.094 -0.044 0.000 1.045 50 V CA 1.778 64.060 62.300 -0.029 0.000 1.024 50 V CB -0.376 31.442 31.823 -0.008 0.000 0.651 50 V HN 0.496 nan 8.190 nan 0.000 0.449 51 L N 0.451 121.645 121.223 -0.048 0.000 2.131 51 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 51 L C 2.345 179.187 176.870 -0.046 0.000 1.092 51 L CA 2.739 57.549 54.840 -0.051 0.000 0.759 51 L CB -1.160 40.871 42.059 -0.046 0.000 0.903 51 L HN 0.529 nan 8.230 nan 0.000 0.435 52 E N -0.604 119.566 120.200 -0.050 0.000 2.285 52 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 52 E C 2.322 178.902 176.600 -0.035 0.000 0.997 52 E CA 1.054 57.428 56.400 -0.043 0.000 0.845 52 E CB 0.073 29.738 29.700 -0.057 0.000 0.782 52 E HN 0.484 nan 8.360 nan 0.000 0.491 53 S N -1.032 114.646 115.700 -0.036 0.000 2.439 53 S HA 0.127 4.597 4.470 -0.000 0.000 0.224 53 S C 1.983 176.568 174.600 -0.025 0.000 1.029 53 S CA 0.743 58.928 58.200 -0.025 0.000 0.946 53 S CB -0.166 63.020 63.200 -0.023 0.000 0.797 53 S HN 0.333 nan 8.310 nan 0.000 0.504 54 A N 1.207 124.004 122.820 -0.037 0.000 2.019 54 A HA 0.247 4.567 4.320 -0.000 0.000 0.219 54 A C 2.312 179.870 177.584 -0.044 0.000 1.164 54 A CA 1.679 53.686 52.037 -0.050 0.000 0.644 54 A CB -1.052 17.907 19.000 -0.069 0.000 0.805 54 A HN 0.714 nan 8.150 nan 0.000 0.449 55 A N -0.063 122.740 122.820 -0.028 0.000 1.840 55 A HA 0.270 4.590 4.320 -0.000 0.000 0.214 55 A C 2.540 180.123 177.584 -0.002 0.000 1.198 55 A CA 1.796 53.825 52.037 -0.014 0.000 0.608 55 A CB -1.238 17.758 19.000 -0.008 0.000 0.839 55 A HN 1.050 nan 8.150 nan 0.000 0.443 56 A N 0.734 123.555 122.820 0.001 0.000 1.884 56 A HA -0.324 3.996 4.320 -0.000 0.000 0.219 56 A C 1.885 179.490 177.584 0.035 0.000 1.197 56 A CA 2.121 54.166 52.037 0.014 0.000 0.637 56 A CB -1.315 17.691 19.000 0.010 0.000 0.827 56 A HN 0.745 nan 8.150 nan 0.000 0.450 57 N N 0.015 118.736 118.700 0.035 0.000 2.091 57 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 57 N C 1.993 177.582 175.510 0.130 0.000 1.021 57 N CA 1.137 54.240 53.050 0.088 0.000 0.862 57 N CB -0.331 38.186 38.487 0.050 0.000 1.018 57 N HN 0.575 nan 8.380 nan 0.000 0.429 58 A N 1.342 124.167 122.820 0.009 0.000 1.829 58 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 58 A C 2.460 180.095 177.584 0.086 0.000 1.207 58 A CA 1.534 53.565 52.037 -0.009 0.000 0.622 58 A CB -1.196 17.787 19.000 -0.028 0.000 0.846 58 A HN 0.080 nan 8.150 nan 0.000 0.447 59 V N 1.337 121.283 119.914 0.054 0.000 2.223 59 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 59 V C 2.488 178.619 176.094 0.062 0.000 1.045 59 V CA 2.378 64.708 62.300 0.050 0.000 1.004 59 V CB -1.020 30.822 31.823 0.032 0.000 0.641 59 V HN 0.783 nan 8.190 nan 0.000 0.457 60 N N -0.227 118.505 118.700 0.054 0.000 2.503 60 N HA -0.166 4.574 4.740 -0.000 0.000 0.189 60 N C 1.305 176.844 175.510 0.047 0.000 1.048 60 N CA 1.891 54.967 53.050 0.043 0.000 0.905 60 N CB -0.196 38.311 38.487 0.032 0.000 0.951 60 N HN 0.708 nan 8.380 nan 0.000 0.446 61 N N -2.344 116.418 118.700 0.104 0.000 2.104 61 N HA 0.068 4.808 4.740 -0.000 0.000 0.227 61 N C -0.425 175.010 175.510 -0.125 0.000 1.321 61 N CA -0.090 52.972 53.050 0.021 0.000 0.877 61 N CB 0.570 39.080 38.487 0.038 0.000 1.117 61 N HN 0.168 nan 8.380 nan 0.000 0.486 62 H N 0.752 119.821 119.070 -0.001 0.000 2.750 62 H HA 0.082 4.638 4.556 -0.000 0.000 0.239 62 H C -1.059 174.270 175.328 0.001 0.000 1.210 62 H CA -0.886 55.162 56.048 0.001 0.000 0.936 62 H CB -0.289 29.475 29.762 0.002 0.000 2.074 62 H HN 0.169 nan 8.280 nan 0.000 0.622 63 D N 1.134 121.595 120.400 0.101 0.000 4.267 63 D HA -0.267 4.373 4.640 -0.000 0.000 0.190 63 D C 0.206 176.540 176.300 0.056 0.000 1.151 63 D CA 0.701 54.736 54.000 0.059 0.000 0.948 63 D CB -0.243 40.576 40.800 0.031 0.000 0.951 63 D HN 0.537 nan 8.370 nan 0.000 0.510 64 M N 1.400 121.030 119.600 0.049 0.000 2.260 64 M HA 0.109 4.589 4.480 -0.000 0.000 0.326 64 M C -0.010 176.303 176.300 0.023 0.000 0.930 64 M CA -0.406 54.914 55.300 0.034 0.000 1.051 64 M CB 0.406 33.026 32.600 0.033 0.000 1.748 64 M HN 0.480 nan 8.290 nan 0.000 0.606 65 L N -0.065 121.173 121.223 0.024 0.000 2.931 65 L HA -0.220 4.120 4.340 -0.000 0.000 0.514 65 L C 0.268 177.154 176.870 0.027 0.000 1.002 65 L CA -0.013 54.840 54.840 0.021 0.000 1.270 65 L CB -0.935 41.133 42.059 0.015 0.000 1.204 65 L HN 0.325 nan 8.230 nan 0.000 0.600 66 E N 3.043 123.259 120.200 0.028 0.000 2.407 66 E HA -0.265 4.085 4.350 -0.000 0.000 0.321 66 E C 1.051 177.676 176.600 0.042 0.000 0.845 66 E CA 1.567 57.987 56.400 0.033 0.000 1.789 66 E CB -0.220 29.496 29.700 0.027 0.000 0.811 66 E HN 0.999 nan 8.360 nan 0.000 0.585 67 D N 0.103 120.527 120.400 0.040 0.000 4.723 67 D HA -0.326 4.314 4.640 -0.000 0.000 0.328 67 D C 1.364 177.706 176.300 0.070 0.000 1.704 67 D CA 2.567 56.596 54.000 0.048 0.000 1.182 67 D CB -1.051 39.778 40.800 0.049 0.000 0.596 67 D HN 0.529 nan 8.370 nan 0.000 1.041 68 R N 0.987 121.537 120.500 0.083 0.000 2.568 68 R HA 0.444 4.784 4.340 -0.000 0.000 0.288 68 R C 0.421 176.759 176.300 0.063 0.000 1.077 68 R CA -0.211 55.949 56.100 0.100 0.000 1.102 68 R CB -0.029 30.306 30.300 0.058 0.000 1.278 68 R HN 0.222 nan 8.270 nan 0.000 0.560 69 L N 2.070 123.348 121.223 0.091 0.000 2.325 69 L HA 0.519 4.859 4.340 -0.000 0.000 0.279 69 L C -0.498 176.523 176.870 0.253 0.000 1.054 69 L CA -1.215 53.717 54.840 0.153 0.000 0.804 69 L CB 1.199 43.315 42.059 0.095 0.000 1.200 69 L HN 0.266 nan 8.230 nan 0.000 0.436 70 Y N -0.148 120.153 120.300 0.002 0.000 2.638 70 Y HA 0.541 5.091 4.550 -0.000 0.000 0.335 70 Y C -1.117 174.773 175.900 -0.016 0.000 1.155 70 Y CA -1.548 56.551 58.100 -0.002 0.000 1.046 70 Y CB 1.419 39.885 38.460 0.010 0.000 1.303 70 Y HN 0.034 nan 8.280 nan 0.000 0.460 71 V N 3.923 123.696 119.914 -0.236 0.000 2.326 71 V HA 0.060 4.180 4.120 -0.000 0.000 0.249 71 V C 1.167 176.910 176.094 -0.584 0.000 1.114 71 V CA 0.002 62.102 62.300 -0.333 0.000 1.028 71 V CB 0.351 32.071 31.823 -0.171 0.000 1.170 71 V HN 0.902 nan 8.190 nan 0.000 0.494 72 K N 3.415 123.369 120.400 -0.742 0.000 2.032 72 K HA 0.020 4.340 4.320 -0.000 0.000 0.209 72 K C 0.686 177.099 176.600 -0.312 0.000 1.048 72 K CA 1.513 57.402 56.287 -0.663 0.000 0.927 72 K CB 0.147 32.401 32.500 -0.411 0.000 0.712 72 K HN 0.773 nan 8.250 nan 0.000 0.441 73 A N -0.878 121.794 122.820 -0.245 0.000 2.605 73 A HA 0.690 5.010 4.320 -0.000 0.000 0.294 73 A C -1.825 175.606 177.584 -0.254 0.000 1.062 73 A CA -0.337 51.602 52.037 -0.163 0.000 0.682 73 A CB 1.745 20.703 19.000 -0.070 0.000 1.278 73 A HN 0.217 nan 8.150 nan 0.000 0.410 74 A N 0.455 123.116 122.820 -0.266 0.000 2.577 74 A HA 0.894 5.214 4.320 -0.000 0.000 0.297 74 A C -1.074 176.321 177.584 -0.314 0.000 1.060 74 A CA -0.039 51.736 52.037 -0.438 0.000 0.697 74 A CB 0.612 19.461 19.000 -0.251 0.000 1.281 74 A HN 2.275 nan 8.150 nan 0.000 0.402 75 Y N -1.729 118.569 120.300 -0.005 0.000 2.788 75 Y HA 0.799 5.349 4.550 -0.000 0.000 0.335 75 Y C -1.126 174.785 175.900 0.018 0.000 1.287 75 Y CA -1.395 56.708 58.100 0.005 0.000 1.068 75 Y CB 1.467 39.929 38.460 0.003 0.000 1.340 75 Y HN 1.217 nan 8.280 nan 0.000 0.449 76 V N 1.859 121.981 119.914 0.346 0.000 2.569 76 V HA 0.479 4.599 4.120 -0.000 0.000 0.301 76 V C -1.681 174.502 176.094 0.148 0.000 1.044 76 V CA -0.321 62.118 62.300 0.231 0.000 0.874 76 V CB 1.424 33.319 31.823 0.120 0.000 1.002 76 V HN 0.836 nan 8.190 nan 0.000 0.424 77 D N 4.108 124.596 120.400 0.148 0.000 2.229 77 D HA 0.332 4.972 4.640 -0.000 0.000 0.249 77 D C -0.312 175.969 176.300 -0.032 0.000 1.027 77 D CA -0.086 53.946 54.000 0.053 0.000 0.923 77 D CB 2.255 43.106 40.800 0.085 0.000 1.174 77 D HN 0.827 nan 8.370 nan 0.000 0.443 78 E N 0.027 120.173 120.200 -0.090 0.000 2.313 78 E HA 0.491 4.841 4.350 -0.000 0.000 0.276 78 E C -0.198 176.211 176.600 -0.317 0.000 1.031 78 E CA -0.598 55.697 56.400 -0.175 0.000 0.857 78 E CB 0.816 30.449 29.700 -0.112 0.000 1.040 78 E HN 0.444 nan 8.360 nan 0.000 0.408 79 G N 3.614 112.131 108.800 -0.473 0.000 2.509 79 G HA2 0.418 4.378 3.960 -0.000 0.000 0.328 79 G HA3 0.418 4.378 3.960 -0.000 0.000 0.328 79 G C -2.406 172.303 174.900 -0.318 0.000 1.194 79 G CA -1.720 43.042 45.100 -0.563 0.000 0.967 79 G HN 0.611 nan 8.290 nan 0.000 0.488 80 P HA 0.152 nan 4.420 nan 0.000 0.258 80 P C 0.068 177.244 177.300 -0.208 0.000 1.172 80 P CA 0.294 63.267 63.100 -0.211 0.000 0.762 80 P CB 0.555 32.121 31.700 -0.223 0.000 0.764 81 A N 4.722 127.455 122.820 -0.144 0.000 2.322 81 A HA 0.402 4.722 4.320 -0.000 0.000 0.269 81 A C -0.106 177.419 177.584 -0.099 0.000 1.094 81 A CA -0.491 51.476 52.037 -0.117 0.000 0.807 81 A CB 0.036 18.984 19.000 -0.087 0.000 1.047 81 A HN 0.475 nan 8.150 nan 0.000 0.487 82 L N 2.219 123.392 121.223 -0.083 0.000 2.260 82 L HA 0.289 4.629 4.340 -0.000 0.000 0.289 82 L C 0.370 177.212 176.870 -0.045 0.000 1.057 82 L CA 0.408 55.211 54.840 -0.062 0.000 0.811 82 L CB 0.883 42.910 42.059 -0.053 0.000 1.184 82 L HN 0.595 nan 8.230 nan 0.000 0.429 83 K N 5.057 125.434 120.400 -0.038 0.000 2.248 83 K HA 0.560 4.880 4.320 -0.000 0.000 0.281 83 K C -0.349 176.238 176.600 -0.022 0.000 1.054 83 K CA -0.829 55.441 56.287 -0.029 0.000 0.903 83 K CB 1.375 33.858 32.500 -0.028 0.000 1.077 83 K HN 0.332 nan 8.250 nan 0.000 0.474 84 R N 1.085 121.573 120.500 -0.019 0.000 2.888 84 R HA 0.481 4.821 4.340 -0.000 0.000 0.266 84 R C -0.467 175.826 176.300 -0.012 0.000 1.020 84 R CA -1.132 54.959 56.100 -0.014 0.000 0.963 84 R CB 1.115 31.408 30.300 -0.012 0.000 1.197 84 R HN 0.256 nan 8.270 nan 0.000 0.481 85 V N 1.687 121.596 119.914 -0.009 0.000 2.617 85 V HA 0.418 4.538 4.120 -0.000 0.000 0.298 85 V C -0.384 175.706 176.094 -0.007 0.000 1.048 85 V CA -0.787 61.509 62.300 -0.008 0.000 0.964 85 V CB 1.605 33.424 31.823 -0.006 0.000 1.004 85 V HN 0.489 nan 8.190 nan 0.000 0.466 86 L N 7.531 128.750 121.223 -0.006 0.000 2.427 86 L HA 0.592 4.932 4.340 -0.000 0.000 0.264 86 L C -2.469 174.399 176.870 -0.005 0.000 0.989 86 L CA -1.637 53.199 54.840 -0.005 0.000 0.865 86 L CB 1.948 44.004 42.059 -0.006 0.000 1.209 86 L HN 0.419 nan 8.230 nan 0.000 0.430 87 P HA 0.256 nan 4.420 nan 0.000 0.271 87 P C -0.889 176.410 177.300 -0.003 0.000 1.216 87 P CA -0.237 62.861 63.100 -0.003 0.000 0.776 87 P CB 1.171 32.869 31.700 -0.003 0.000 0.881 88 R N 1.157 121.655 120.500 -0.003 0.000 3.029 88 R HA 0.696 5.036 4.340 -0.000 0.000 0.239 88 R C -0.065 176.233 176.300 -0.003 0.000 1.351 88 R CA -1.232 54.866 56.100 -0.003 0.000 1.052 88 R CB 0.505 30.804 30.300 -0.003 0.000 1.354 88 R HN 0.544 nan 8.270 nan 0.000 0.499 89 A N 0.826 123.644 122.820 -0.002 0.000 2.466 89 A HA 0.214 4.534 4.320 -0.000 0.000 0.238 89 A C 0.181 177.764 177.584 -0.002 0.000 1.074 89 A CA 0.128 52.163 52.037 -0.002 0.000 0.774 89 A CB -0.002 18.997 19.000 -0.002 0.000 1.015 89 A HN 0.696 nan 8.150 nan 0.000 0.498 90 R N 0.335 120.834 120.500 -0.002 0.000 3.770 90 R HA -0.234 4.106 4.340 -0.000 0.000 0.305 90 R C 1.095 177.394 176.300 -0.002 0.000 1.184 90 R CA 1.008 57.107 56.100 -0.002 0.000 0.823 90 R CB -2.315 27.984 30.300 -0.002 0.000 1.285 90 R HN 2.481 nan 8.270 nan 0.000 0.499 91 G N -0.274 108.525 108.800 -0.002 0.000 2.184 91 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.264 91 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.264 91 G C 1.039 175.938 174.900 -0.003 0.000 0.975 91 G CA 0.743 45.842 45.100 -0.002 0.000 0.642 91 G HN 0.444 nan 8.290 nan 0.000 0.536 92 R N 0.770 121.268 120.500 -0.003 0.000 2.122 92 R HA 0.132 4.472 4.340 -0.000 0.000 0.236 92 R C 1.709 178.007 176.300 -0.004 0.000 1.129 92 R CA 1.768 57.866 56.100 -0.003 0.000 0.925 92 R CB -0.693 29.605 30.300 -0.003 0.000 0.850 92 R HN 1.934 nan 8.270 nan 0.000 0.431 93 A N 1.943 124.761 122.820 -0.004 0.000 1.478 93 A HA -0.152 4.168 4.320 -0.000 0.000 0.209 93 A C -0.793 176.787 177.584 -0.005 0.000 1.187 93 A CA 0.657 52.692 52.037 -0.004 0.000 0.583 93 A CB -0.693 18.304 19.000 -0.004 0.000 1.272 93 A HN 0.436 nan 8.150 nan 0.000 0.177 94 D N 0.446 120.843 120.400 -0.006 0.000 2.506 94 D HA 0.794 5.434 4.640 -0.000 0.000 0.254 94 D C 0.664 176.959 176.300 -0.008 0.000 1.089 94 D CA 0.393 54.389 54.000 -0.007 0.000 1.050 94 D CB 1.192 41.988 40.800 -0.007 0.000 1.221 94 D HN 1.137 nan 8.370 nan 0.000 0.589 95 I N -1.269 119.295 120.570 -0.010 0.000 2.439 95 I HA 0.493 4.663 4.170 -0.000 0.000 0.285 95 I C -0.631 175.478 176.117 -0.013 0.000 1.021 95 I CA -1.174 60.119 61.300 -0.012 0.000 1.091 95 I CB 1.238 39.230 38.000 -0.013 0.000 1.242 95 I HN 0.183 nan 8.210 nan 0.000 0.439 96 I N 3.073 123.635 120.570 -0.014 0.000 2.428 96 I HA 0.477 4.647 4.170 -0.000 0.000 0.296 96 I C -0.376 175.729 176.117 -0.020 0.000 0.985 96 I CA -0.284 61.007 61.300 -0.015 0.000 1.260 96 I CB 1.197 39.190 38.000 -0.012 0.000 1.389 96 I HN 0.477 nan 8.210 nan 0.000 0.484 97 K N 5.615 126.001 120.400 -0.023 0.000 2.299 97 K HA 0.285 4.605 4.320 -0.000 0.000 0.268 97 K C -0.733 175.846 176.600 -0.035 0.000 1.075 97 K CA -0.710 55.558 56.287 -0.032 0.000 0.936 97 K CB 0.794 33.273 32.500 -0.035 0.000 1.228 97 K HN 0.481 nan 8.250 nan 0.000 0.454 98 K N 4.169 124.547 120.400 -0.037 0.000 2.166 98 K HA 0.080 4.400 4.320 -0.000 0.000 0.273 98 K C 0.402 176.968 176.600 -0.056 0.000 1.095 98 K CA -0.058 56.206 56.287 -0.038 0.000 0.985 98 K CB 0.081 32.561 32.500 -0.033 0.000 1.172 98 K HN 0.266 nan 8.250 nan 0.000 0.401 99 R N 0.952 121.418 120.500 -0.056 0.000 2.784 99 R HA 0.111 4.451 4.340 -0.000 0.000 0.266 99 R C 0.475 176.716 176.300 -0.098 0.000 1.044 99 R CA 0.331 56.385 56.100 -0.077 0.000 1.151 99 R CB 0.224 30.486 30.300 -0.064 0.000 1.037 99 R HN 0.309 nan 8.270 nan 0.000 0.478 100 T N 0.271 114.743 114.554 -0.137 0.000 2.906 100 T HA 0.461 4.811 4.350 -0.000 0.000 0.295 100 T C -0.834 173.745 174.700 -0.202 0.000 1.075 100 T CA -0.629 61.369 62.100 -0.170 0.000 1.005 100 T CB 1.662 70.399 68.868 -0.219 0.000 1.136 100 T HN 0.667 nan 8.240 nan 0.000 0.498 101 S N 0.850 116.440 115.700 -0.182 0.000 2.564 101 S HA 0.590 5.060 4.470 -0.000 0.000 0.274 101 S C -1.497 173.081 174.600 -0.038 0.000 1.124 101 S CA -0.976 57.127 58.200 -0.163 0.000 0.869 101 S CB 1.152 64.305 63.200 -0.079 0.000 1.105 101 S HN 0.787 nan 8.310 nan 0.000 0.472 102 H N 0.688 119.775 119.070 0.029 0.000 2.595 102 H HA 0.490 5.046 4.556 0.000 0.000 0.313 102 H C -0.741 174.630 175.328 0.072 0.000 1.023 102 H CA -0.739 55.346 56.048 0.061 0.000 1.218 102 H CB 0.884 30.696 29.762 0.084 0.000 1.403 102 H HN 0.446 nan 8.280 nan 0.000 0.477 103 I N 3.349 124.017 120.570 0.164 0.000 2.331 103 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 103 I C 0.042 176.190 176.117 0.051 0.000 0.998 103 I CA -0.181 61.180 61.300 0.101 0.000 1.267 103 I CB 1.477 39.516 38.000 0.065 0.000 1.386 103 I HN 0.503 nan 8.210 nan 0.000 0.476 104 T N 5.793 120.338 114.554 -0.015 0.000 2.824 104 T HA 0.558 4.908 4.350 -0.000 0.000 0.282 104 T C -0.452 174.053 174.700 -0.324 0.000 0.993 104 T CA -0.445 61.560 62.100 -0.157 0.000 0.967 104 T CB 1.984 70.758 68.868 -0.157 0.000 0.960 104 T HN 0.222 nan 8.240 nan 0.000 0.441 105 V N 4.726 124.502 119.914 -0.229 0.000 2.588 105 V HA 0.594 4.714 4.120 -0.000 0.000 0.304 105 V C -0.608 175.364 176.094 -0.203 0.000 1.042 105 V CA -0.831 61.334 62.300 -0.224 0.000 0.877 105 V CB 1.843 33.582 31.823 -0.140 0.000 0.996 105 V HN 0.803 nan 8.190 nan 0.000 0.425 106 I N 5.307 125.742 120.570 -0.225 0.000 2.439 106 I HA 0.396 4.566 4.170 -0.000 0.000 0.285 106 I C -1.037 174.966 176.117 -0.189 0.000 1.021 106 I CA -0.646 60.543 61.300 -0.184 0.000 1.091 106 I CB 1.821 39.718 38.000 -0.170 0.000 1.242 106 I HN 0.307 nan 8.210 nan 0.000 0.439 107 L N 4.976 126.110 121.223 -0.147 0.000 2.379 107 L HA 0.755 5.095 4.340 -0.000 0.000 0.269 107 L C 0.632 177.464 176.870 -0.062 0.000 1.084 107 L CA -0.038 54.732 54.840 -0.117 0.000 0.802 107 L CB 1.363 43.387 42.059 -0.057 0.000 1.175 107 L HN 0.671 nan 8.230 nan 0.000 0.448 108 G N 0.549 109.389 108.800 0.067 0.000 2.730 108 G HA2 0.538 4.498 3.960 -0.000 0.000 0.289 108 G HA3 0.538 4.498 3.960 -0.000 0.000 0.289 108 G C -1.096 174.033 174.900 0.381 0.000 1.341 108 G CA -0.448 44.827 45.100 0.291 0.000 0.932 108 G HN 0.384 nan 8.290 nan 0.000 0.481 109 E N 0.733 121.056 120.200 0.206 0.000 2.152 109 E HA 0.212 4.562 4.350 -0.000 0.000 0.285 109 E C 0.146 176.678 176.600 -0.112 0.000 1.043 109 E CA -0.415 56.008 56.400 0.039 0.000 0.839 109 E CB 2.048 31.746 29.700 -0.004 0.000 1.069 109 E HN 0.360 nan 8.360 nan 0.000 0.399 110 K N 2.549 122.816 120.400 -0.221 0.000 2.284 110 K HA -0.058 4.262 4.320 -0.000 0.000 0.243 110 K C 1.766 178.267 176.600 -0.165 0.000 1.075 110 K CA 0.235 56.305 56.287 -0.362 0.000 0.868 110 K CB 0.141 32.547 32.500 -0.157 0.000 1.157 110 K HN 0.601 nan 8.250 nan 0.000 0.512 111 H N -0.649 118.284 119.070 -0.228 0.000 2.064 111 H HA -0.361 4.195 4.556 -0.000 0.000 0.220 111 H C 1.479 176.755 175.328 -0.087 0.000 1.177 111 H CA 2.818 58.788 56.048 -0.130 0.000 1.450 111 H CB -1.311 28.392 29.762 -0.099 0.000 1.750 111 H HN 0.815 nan 8.280 nan 0.000 0.703 112 G N 1.107 109.288 108.800 -1.033 0.000 3.163 112 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.227 112 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.227 112 G C 0.816 175.485 174.900 -0.386 0.000 1.300 112 G CA 3.339 48.072 45.100 -0.611 0.000 0.867 112 G HN 1.062 nan 8.290 nan 0.000 0.533 113 K N 0.000 120.289 120.400 -0.184 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 113 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543