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 2wdi_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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 E N 2.837 123.047 120.200 0.016 0.000 2.380 2 E HA 0.797 5.147 4.350 -0.000 0.000 0.281 2 E C -1.984 174.515 176.600 -0.170 0.000 0.999 2 E CA -1.176 55.206 56.400 -0.031 0.000 0.800 2 E CB 1.477 31.178 29.700 0.002 0.000 1.228 2 E HN 0.925 nan 8.360 nan 0.000 0.436 3 A N 2.726 125.417 122.820 -0.215 0.000 2.331 3 A HA 0.576 4.896 4.320 -0.000 0.000 0.320 3 A C -0.394 177.094 177.584 -0.161 0.000 1.138 3 A CA -0.838 50.986 52.037 -0.355 0.000 0.790 3 A CB 0.981 19.744 19.000 -0.395 0.000 1.206 3 A HN 0.502 nan 8.150 nan 0.000 0.470 4 K N 0.550 120.878 120.400 -0.120 0.000 2.399 4 K HA 0.747 5.067 4.320 -0.000 0.000 0.247 4 K C 0.595 177.171 176.600 -0.040 0.000 1.036 4 K CA 0.071 56.331 56.287 -0.045 0.000 0.977 4 K CB 1.575 34.068 32.500 -0.011 0.000 1.272 4 K HN 0.717 nan 8.250 nan 0.000 0.501 5 A N -0.014 122.787 122.820 -0.031 0.000 1.714 5 A HA 0.377 4.697 4.320 -0.000 0.000 0.158 5 A C -0.351 177.206 177.584 -0.046 0.000 1.763 5 A CA -0.270 51.747 52.037 -0.034 0.000 1.419 5 A CB 0.072 19.050 19.000 -0.036 0.000 1.113 5 A HN 0.692 nan 8.150 nan 0.000 0.895 6 I N -0.683 119.846 120.570 -0.068 0.000 8.603 6 I HA -0.105 4.065 4.170 -0.000 0.000 0.126 6 I C -0.238 175.830 176.117 -0.081 0.000 1.853 6 I CA 0.447 61.689 61.300 -0.096 0.000 2.050 6 I CB -0.461 37.478 38.000 -0.103 0.000 3.850 6 I HN 0.897 nan 8.210 nan 0.000 0.173 7 A N 8.124 130.903 122.820 -0.069 0.000 2.363 7 A HA 0.753 5.073 4.320 -0.000 0.000 0.296 7 A C -0.087 177.495 177.584 -0.005 0.000 1.237 7 A CA -0.743 51.271 52.037 -0.039 0.000 0.773 7 A CB 0.925 19.924 19.000 -0.003 0.000 1.153 7 A HN 0.513 nan 8.150 nan 0.000 0.473 8 R N 1.415 121.882 120.500 -0.055 0.000 2.531 8 R HA 0.274 4.614 4.340 -0.000 0.000 0.273 8 R C -0.467 175.932 176.300 0.164 0.000 1.070 8 R CA -0.328 55.793 56.100 0.034 0.000 1.112 8 R CB -0.061 29.982 30.300 -0.429 0.000 1.049 8 R HN 0.790 nan 8.270 nan 0.000 0.508 9 Y N -0.026 120.392 120.300 0.196 0.000 2.976 9 Y HA -0.260 4.290 4.550 -0.000 0.000 0.184 9 Y C 1.236 177.073 175.900 -0.105 0.000 1.493 9 Y CA -0.541 57.538 58.100 -0.034 0.000 0.851 9 Y CB -1.493 36.964 38.460 -0.005 0.000 1.355 9 Y HN 0.293 nan 8.280 nan 0.000 0.382 10 V N 0.321 120.216 119.914 -0.030 0.000 2.446 10 V HA -0.085 4.035 4.120 -0.000 0.000 0.244 10 V C 1.609 177.519 176.094 -0.307 0.000 1.039 10 V CA 1.506 63.660 62.300 -0.243 0.000 1.045 10 V CB -0.137 31.452 31.823 -0.390 0.000 0.681 10 V HN 0.765 nan 8.190 nan 0.000 0.459 11 R N -0.144 120.226 120.500 -0.217 0.000 2.962 11 R HA -0.053 4.287 4.340 -0.000 0.000 0.268 11 R C -1.017 175.188 176.300 -0.158 0.000 1.065 11 R CA 0.458 56.458 56.100 -0.166 0.000 0.688 11 R CB -1.470 28.751 30.300 -0.132 0.000 1.363 11 R HN 0.579 nan 8.270 nan 0.000 0.375 12 I N -0.036 120.454 120.570 -0.133 0.000 2.715 12 I HA 0.199 4.369 4.170 -0.000 0.000 0.288 12 I C -0.219 175.873 176.117 -0.042 0.000 1.371 12 I CA -0.316 60.953 61.300 -0.051 0.000 1.056 12 I CB 1.919 39.919 38.000 0.000 0.000 1.339 12 I HN 0.226 nan 8.210 nan 0.000 0.425 13 S N 7.469 123.158 115.700 -0.019 0.000 2.558 13 S HA 0.238 4.708 4.470 -0.000 0.000 0.288 13 S C -1.772 172.823 174.600 -0.009 0.000 1.318 13 S CA -0.437 57.750 58.200 -0.022 0.000 1.056 13 S CB 1.008 64.201 63.200 -0.012 0.000 0.853 13 S HN 0.544 nan 8.310 nan 0.000 0.505 14 P HA -0.146 nan 4.420 nan 0.000 0.205 14 P C 1.498 178.806 177.300 0.014 0.000 1.164 14 P CA 1.454 64.552 63.100 -0.003 0.000 0.938 14 P CB -0.013 31.682 31.700 -0.007 0.000 0.777 15 R N -0.191 120.316 120.500 0.012 0.000 2.224 15 R HA -0.266 4.074 4.340 -0.000 0.000 0.255 15 R C 2.143 178.458 176.300 0.024 0.000 1.130 15 R CA 2.089 58.199 56.100 0.017 0.000 0.957 15 R CB -0.953 29.354 30.300 0.013 0.000 0.907 15 R HN 0.249 nan 8.270 nan 0.000 0.446 16 K N 0.190 120.605 120.400 0.026 0.000 2.089 16 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 16 K C 2.244 178.874 176.600 0.050 0.000 1.048 16 K CA 2.000 58.309 56.287 0.037 0.000 0.926 16 K CB -0.595 31.930 32.500 0.042 0.000 0.714 16 K HN 0.407 nan 8.250 nan 0.000 0.448 17 V N -1.599 118.350 119.914 0.058 0.000 2.685 17 V HA 0.025 4.145 4.120 -0.000 0.000 0.244 17 V C 2.210 178.335 176.094 0.052 0.000 1.054 17 V CA 0.464 62.807 62.300 0.072 0.000 1.076 17 V CB -0.435 31.447 31.823 0.098 0.000 0.725 17 V HN 0.050 nan 8.190 nan 0.000 0.467 18 R N 0.058 120.582 120.500 0.041 0.000 2.133 18 R HA -0.166 4.174 4.340 -0.000 0.000 0.247 18 R C 2.170 178.492 176.300 0.037 0.000 1.151 18 R CA 2.057 58.180 56.100 0.038 0.000 0.971 18 R CB -0.813 29.509 30.300 0.036 0.000 0.866 18 R HN 0.402 nan 8.270 nan 0.000 0.447 19 L N -0.087 121.157 121.223 0.035 0.000 2.129 19 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 19 L C 2.151 179.040 176.870 0.032 0.000 1.087 19 L CA 1.507 56.365 54.840 0.031 0.000 0.757 19 L CB -0.427 41.649 42.059 0.029 0.000 0.896 19 L HN 0.025 nan 8.230 nan 0.000 0.434 20 V N -2.355 117.581 119.914 0.037 0.000 2.500 20 V HA -0.115 4.005 4.120 -0.000 0.000 0.243 20 V C 2.338 178.451 176.094 0.032 0.000 1.039 20 V CA 0.788 63.109 62.300 0.035 0.000 1.053 20 V CB 0.013 31.861 31.823 0.042 0.000 0.695 20 V HN 0.140 nan 8.190 nan 0.000 0.463 21 V N 0.655 120.590 119.914 0.035 0.000 2.282 21 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 21 V C 2.318 178.429 176.094 0.028 0.000 1.057 21 V CA 2.431 64.749 62.300 0.030 0.000 1.032 21 V CB -0.703 31.139 31.823 0.031 0.000 0.645 21 V HN 0.565 nan 8.190 nan 0.000 0.447 22 D N -0.448 119.970 120.400 0.031 0.000 2.182 22 D HA -0.156 4.484 4.640 -0.000 0.000 0.201 22 D C 1.795 178.108 176.300 0.022 0.000 0.986 22 D CA 0.950 54.966 54.000 0.028 0.000 0.847 22 D CB -0.293 40.524 40.800 0.028 0.000 0.942 22 D HN 0.315 nan 8.370 nan 0.000 0.467 23 L N 0.490 121.727 121.223 0.023 0.000 2.456 23 L HA -0.009 4.331 4.340 -0.000 0.000 0.224 23 L C 1.731 178.612 176.870 0.019 0.000 1.148 23 L CA 0.992 55.846 54.840 0.022 0.000 0.825 23 L CB -0.097 41.976 42.059 0.024 0.000 0.937 23 L HN 0.185 nan 8.230 nan 0.000 0.450 24 I N -5.003 115.576 120.570 0.014 0.000 4.442 24 I HA 0.222 4.392 4.170 -0.000 0.000 0.331 24 I C 0.862 176.976 176.117 -0.005 0.000 1.364 24 I CA -0.546 60.758 61.300 0.007 0.000 1.207 24 I CB -0.131 37.872 38.000 0.004 0.000 1.298 24 I HN -0.112 nan 8.210 nan 0.000 0.463 25 R N 3.135 123.633 120.500 -0.003 0.000 2.457 25 R HA 0.278 4.618 4.340 -0.000 0.000 0.335 25 R C 0.594 176.876 176.300 -0.030 0.000 1.003 25 R CA 1.274 57.363 56.100 -0.018 0.000 1.003 25 R CB -0.337 29.963 30.300 0.001 0.000 0.950 25 R HN 0.646 nan 8.270 nan 0.000 0.428 26 G N 3.725 112.480 108.800 -0.075 0.000 2.600 26 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.251 26 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.251 26 G C -0.692 174.219 174.900 0.017 0.000 1.142 26 G CA -0.168 44.896 45.100 -0.060 0.000 0.994 26 G HN 0.588 nan 8.290 nan 0.000 0.511 27 K N -0.779 119.631 120.400 0.017 0.000 2.318 27 K HA 0.744 5.064 4.320 -0.000 0.000 0.265 27 K C 0.284 176.961 176.600 0.129 0.000 1.055 27 K CA -0.372 55.961 56.287 0.076 0.000 0.896 27 K CB 1.495 34.020 32.500 0.042 0.000 1.479 27 K HN 0.646 nan 8.250 nan 0.000 0.449 28 S N 0.290 116.062 115.700 0.119 0.000 2.586 28 S HA 0.100 4.570 4.470 -0.000 0.000 0.274 28 S C 1.010 175.662 174.600 0.087 0.000 1.281 28 S CA -0.639 57.640 58.200 0.132 0.000 1.035 28 S CB 0.900 64.156 63.200 0.093 0.000 0.962 28 S HN 0.651 nan 8.310 nan 0.000 0.512 29 L N 1.569 122.845 121.223 0.089 0.000 2.189 29 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 29 L C 2.245 179.137 176.870 0.037 0.000 1.097 29 L CA 2.163 57.034 54.840 0.052 0.000 0.764 29 L CB -1.010 41.079 42.059 0.050 0.000 0.900 29 L HN 1.023 nan 8.230 nan 0.000 0.436 30 E N -1.010 119.215 120.200 0.043 0.000 2.112 30 E HA -0.228 4.122 4.350 -0.000 0.000 0.190 30 E C 1.881 178.502 176.600 0.036 0.000 0.979 30 E CA 0.769 57.189 56.400 0.034 0.000 0.814 30 E CB 0.126 29.847 29.700 0.035 0.000 0.762 30 E HN 0.638 nan 8.360 nan 0.000 0.460 31 E N 0.843 121.068 120.200 0.042 0.000 1.998 31 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 31 E C 1.882 178.504 176.600 0.036 0.000 0.994 31 E CA 1.716 58.141 56.400 0.042 0.000 0.835 31 E CB -0.518 29.210 29.700 0.047 0.000 0.786 31 E HN 0.257 nan 8.360 nan 0.000 0.467 32 A N 0.895 123.733 122.820 0.031 0.000 1.954 32 A HA -0.358 3.962 4.320 -0.000 0.000 0.222 32 A C 2.255 179.845 177.584 0.010 0.000 1.199 32 A CA 2.420 54.468 52.037 0.019 0.000 0.657 32 A CB -0.859 18.148 19.000 0.010 0.000 0.823 32 A HN 0.298 nan 8.150 nan 0.000 0.463 33 R N -0.671 119.833 120.500 0.007 0.000 2.112 33 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 33 R C 2.153 178.448 176.300 -0.009 0.000 1.137 33 R CA 2.141 58.235 56.100 -0.010 0.000 0.944 33 R CB -0.525 29.772 30.300 -0.006 0.000 0.857 33 R HN 0.794 nan 8.270 nan 0.000 0.435 34 N N -0.051 118.664 118.700 0.025 0.000 2.166 34 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 34 N C 1.866 177.428 175.510 0.087 0.000 1.019 34 N CA 0.968 54.059 53.050 0.067 0.000 0.856 34 N CB -0.084 38.461 38.487 0.097 0.000 0.993 34 N HN 0.168 nan 8.380 nan 0.000 0.426 35 I N 1.656 122.263 120.570 0.061 0.000 2.039 35 I HA -0.313 3.857 4.170 -0.000 0.000 0.233 35 I C 2.083 178.223 176.117 0.039 0.000 1.040 35 I CA 1.319 62.656 61.300 0.062 0.000 1.308 35 I CB -0.537 37.487 38.000 0.040 0.000 1.035 35 I HN 0.162 nan 8.210 nan 0.000 0.392 36 L N 0.282 121.506 121.223 0.002 0.000 2.263 36 L HA -0.233 4.107 4.340 -0.000 0.000 0.216 36 L C 2.623 179.444 176.870 -0.082 0.000 1.111 36 L CA 1.154 55.977 54.840 -0.029 0.000 0.773 36 L CB -0.911 41.124 42.059 -0.039 0.000 0.906 36 L HN 0.327 nan 8.230 nan 0.000 0.439 37 R N 0.255 120.682 120.500 -0.121 0.000 2.115 37 R HA -0.164 4.176 4.340 -0.000 0.000 0.230 37 R C 0.775 176.760 176.300 -0.523 0.000 1.111 37 R CA 1.541 57.456 56.100 -0.308 0.000 0.976 37 R CB -0.133 29.977 30.300 -0.316 0.000 0.870 37 R HN 0.304 nan 8.270 nan 0.000 0.445 38 Y N -0.880 119.417 120.300 -0.006 0.000 2.715 38 Y HA 0.381 4.931 4.550 -0.000 0.000 0.255 38 Y C -0.618 175.282 175.900 -0.001 0.000 1.139 38 Y CA -0.531 57.567 58.100 -0.003 0.000 1.151 38 Y CB 0.830 39.289 38.460 -0.001 0.000 1.201 38 Y HN -0.186 nan 8.280 nan 0.000 0.556 39 T N 0.997 115.596 114.554 0.074 0.000 2.743 39 T HA 0.099 4.449 4.350 -0.000 0.000 0.292 39 T C -0.094 174.628 174.700 0.036 0.000 0.972 39 T CA -0.538 61.596 62.100 0.056 0.000 0.967 39 T CB 0.227 69.115 68.868 0.033 0.000 0.926 39 T HN 0.100 nan 8.240 nan 0.000 0.459 40 N N 4.655 123.381 118.700 0.043 0.000 2.663 40 N HA 0.177 4.917 4.740 -0.000 0.000 0.250 40 N C -0.708 174.813 175.510 0.019 0.000 1.129 40 N CA -0.016 53.051 53.050 0.029 0.000 0.995 40 N CB -0.075 38.434 38.487 0.036 0.000 1.324 40 N HN 0.401 nan 8.380 nan 0.000 0.512 41 K N 1.546 121.952 120.400 0.009 0.000 2.587 41 K HA 0.111 4.431 4.320 -0.000 0.000 0.276 41 K C 0.439 177.035 176.600 -0.007 0.000 0.956 41 K CA -0.591 55.702 56.287 0.009 0.000 0.857 41 K CB 1.488 34.000 32.500 0.021 0.000 1.431 41 K HN 0.300 nan 8.250 nan 0.000 0.420 42 R N 0.935 121.430 120.500 -0.008 0.000 2.075 42 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 42 R C 1.723 177.993 176.300 -0.049 0.000 1.126 42 R CA 2.285 58.355 56.100 -0.050 0.000 0.963 42 R CB -0.578 29.718 30.300 -0.006 0.000 0.858 42 R HN 0.873 nan 8.270 nan 0.000 0.435 43 G N 0.525 109.361 108.800 0.061 0.000 2.672 43 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.218 43 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.218 43 G C 1.497 176.440 174.900 0.071 0.000 1.238 43 G CA 1.656 46.838 45.100 0.136 0.000 0.791 43 G HN 0.557 nan 8.290 nan 0.000 0.606 44 A N 0.411 123.248 122.820 0.029 0.000 1.865 44 A HA -0.380 3.940 4.320 -0.000 0.000 0.244 44 A C 2.125 179.698 177.584 -0.018 0.000 1.984 44 A CA 2.846 54.885 52.037 0.004 0.000 0.785 44 A CB -1.491 17.501 19.000 -0.015 0.000 0.849 44 A HN 0.938 nan 8.150 nan 0.000 0.501 45 Y N -0.525 119.630 120.300 -0.241 0.000 1.997 45 Y HA -0.366 4.184 4.550 -0.000 0.000 0.265 45 Y C 2.133 177.864 175.900 -0.280 0.000 1.193 45 Y CA 2.852 60.747 58.100 -0.342 0.000 1.106 45 Y CB -0.638 37.470 38.460 -0.586 0.000 0.940 45 Y HN 0.331 nan 8.280 nan 0.000 0.494 46 F N -0.649 119.515 119.950 0.356 0.000 2.171 46 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 46 F C 2.272 178.093 175.800 0.036 0.000 1.090 46 F CA 1.315 59.437 58.000 0.203 0.000 1.293 46 F CB -1.318 37.787 39.000 0.176 0.000 1.013 46 F HN -0.099 nan 8.300 nan 0.000 0.486 47 V N -0.350 119.667 119.914 0.172 0.000 3.444 47 V HA -0.089 4.031 4.120 -0.000 0.000 0.271 47 V C 1.856 177.950 176.094 0.000 0.000 1.188 47 V CA 0.991 63.336 62.300 0.075 0.000 1.168 47 V CB -1.626 30.232 31.823 0.059 0.000 0.810 47 V HN 0.339 nan 8.190 nan 0.000 0.500 48 A N -0.100 122.685 122.820 -0.058 0.000 2.070 48 A HA 0.126 4.446 4.320 -0.000 0.000 0.221 48 A C 2.161 179.677 177.584 -0.114 0.000 1.603 48 A CA 0.432 52.398 52.037 -0.119 0.000 0.639 48 A CB -0.471 18.398 19.000 -0.219 0.000 1.235 48 A HN 0.217 nan 8.150 nan 0.000 0.518 49 K N -0.073 120.212 120.400 -0.191 0.000 2.162 49 K HA -0.270 4.050 4.320 -0.000 0.000 0.219 49 K C 1.921 178.493 176.600 -0.048 0.000 1.038 49 K CA 1.863 58.072 56.287 -0.129 0.000 0.946 49 K CB -1.638 30.808 32.500 -0.090 0.000 0.783 49 K HN 0.390 nan 8.250 nan 0.000 0.470 50 V N 2.087 121.995 119.914 -0.010 0.000 2.214 50 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 50 V C 2.404 178.485 176.094 -0.022 0.000 1.047 50 V CA 2.119 64.416 62.300 -0.005 0.000 0.998 50 V CB -0.567 31.262 31.823 0.010 0.000 0.633 50 V HN 0.405 nan 8.190 nan 0.000 0.446 51 L N 0.432 121.640 121.223 -0.025 0.000 2.013 51 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 51 L C 2.516 179.368 176.870 -0.030 0.000 1.073 51 L CA 3.040 57.864 54.840 -0.028 0.000 0.753 51 L CB -1.581 40.462 42.059 -0.027 0.000 0.890 51 L HN 0.604 nan 8.230 nan 0.000 0.432 52 E N -0.295 119.879 120.200 -0.042 0.000 2.267 52 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 52 E C 2.329 178.911 176.600 -0.031 0.000 0.998 52 E CA 1.426 57.801 56.400 -0.043 0.000 0.830 52 E CB -0.091 29.569 29.700 -0.066 0.000 0.751 52 E HN 0.583 nan 8.360 nan 0.000 0.491 53 S N -1.181 114.502 115.700 -0.028 0.000 2.387 53 S HA 0.130 4.600 4.470 -0.000 0.000 0.221 53 S C 2.032 176.624 174.600 -0.014 0.000 1.041 53 S CA 0.713 58.903 58.200 -0.018 0.000 0.959 53 S CB -0.358 62.832 63.200 -0.016 0.000 0.843 53 S HN 0.358 nan 8.310 nan 0.000 0.488 54 A N 1.422 124.230 122.820 -0.020 0.000 2.084 54 A HA 0.093 4.413 4.320 -0.000 0.000 0.221 54 A C 2.252 179.820 177.584 -0.025 0.000 1.161 54 A CA 1.912 53.933 52.037 -0.027 0.000 0.653 54 A CB -1.126 17.854 19.000 -0.032 0.000 0.802 54 A HN 0.738 nan 8.150 nan 0.000 0.457 55 A N -0.125 122.686 122.820 -0.015 0.000 1.832 55 A HA 0.265 4.585 4.320 -0.000 0.000 0.214 55 A C 2.492 180.078 177.584 0.004 0.000 1.204 55 A CA 1.727 53.762 52.037 -0.004 0.000 0.606 55 A CB -1.246 17.753 19.000 -0.002 0.000 0.849 55 A HN 1.186 nan 8.150 nan 0.000 0.445 56 A N -0.096 122.727 122.820 0.005 0.000 2.139 56 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 56 A C 1.791 179.396 177.584 0.036 0.000 1.159 56 A CA 1.791 53.838 52.037 0.017 0.000 0.662 56 A CB -0.925 18.081 19.000 0.010 0.000 0.796 56 A HN 0.748 nan 8.150 nan 0.000 0.463 57 N N -0.510 118.208 118.700 0.030 0.000 2.290 57 N HA 0.049 4.789 4.740 -0.000 0.000 0.179 57 N C 1.960 177.530 175.510 0.100 0.000 1.016 57 N CA 0.705 53.797 53.050 0.069 0.000 0.871 57 N CB -0.162 38.339 38.487 0.023 0.000 0.987 57 N HN 0.473 nan 8.380 nan 0.000 0.431 58 A N 0.717 123.531 122.820 -0.010 0.000 1.972 58 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 58 A C 2.173 179.811 177.584 0.090 0.000 1.169 58 A CA 1.070 53.085 52.037 -0.036 0.000 0.635 58 A CB -0.439 18.542 19.000 -0.032 0.000 0.810 58 A HN 0.059 nan 8.150 nan 0.000 0.446 59 V N 0.441 120.401 119.914 0.078 0.000 2.355 59 V HA -0.205 3.915 4.120 -0.000 0.000 0.224 59 V C 2.099 178.242 176.094 0.082 0.000 1.073 59 V CA 1.707 64.049 62.300 0.071 0.000 1.059 59 V CB -1.113 30.735 31.823 0.041 0.000 0.678 59 V HN 0.638 nan 8.190 nan 0.000 0.479 60 N N 1.043 119.781 118.700 0.063 0.000 2.037 60 N HA -0.239 4.501 4.740 -0.000 0.000 0.196 60 N C 1.249 176.781 175.510 0.036 0.000 1.034 60 N CA 1.927 55.003 53.050 0.043 0.000 0.861 60 N CB -0.340 38.165 38.487 0.031 0.000 1.039 60 N HN 0.574 nan 8.380 nan 0.000 0.427 61 N N -0.613 118.134 118.700 0.079 0.000 2.398 61 N HA 0.004 4.744 4.740 -0.000 0.000 0.188 61 N C 0.007 175.321 175.510 -0.326 0.000 1.122 61 N CA 0.282 53.297 53.050 -0.059 0.000 0.866 61 N CB 0.340 38.811 38.487 -0.026 0.000 0.970 61 N HN 0.413 nan 8.380 nan 0.000 0.462 62 H N -0.580 118.494 119.070 0.006 0.000 3.726 62 H HA 0.002 4.558 4.556 -0.000 0.000 0.262 62 H C -0.837 174.496 175.328 0.009 0.000 1.181 62 H CA -0.608 55.445 56.048 0.009 0.000 1.143 62 H CB 0.274 30.045 29.762 0.014 0.000 1.627 62 H HN 0.149 nan 8.280 nan 0.000 0.750 63 D N 1.494 121.958 120.400 0.108 0.000 3.060 63 D HA -0.255 4.385 4.640 -0.000 0.000 0.209 63 D C 0.310 176.649 176.300 0.064 0.000 1.232 63 D CA 0.662 54.700 54.000 0.063 0.000 0.841 63 D CB -0.824 39.996 40.800 0.032 0.000 0.863 63 D HN 0.519 nan 8.370 nan 0.000 0.389 64 M N 0.749 120.389 119.600 0.065 0.000 2.333 64 M HA 0.183 4.663 4.480 -0.000 0.000 0.257 64 M C 0.846 177.164 176.300 0.029 0.000 1.078 64 M CA -0.370 54.960 55.300 0.050 0.000 1.005 64 M CB 0.674 33.306 32.600 0.053 0.000 1.444 64 M HN 0.430 nan 8.290 nan 0.000 0.496 65 L N 1.820 123.058 121.223 0.025 0.000 2.626 65 L HA -0.216 4.124 4.340 -0.000 0.000 0.619 65 L C 0.891 177.772 176.870 0.018 0.000 1.001 65 L CA -0.146 54.702 54.840 0.014 0.000 1.326 65 L CB -0.029 42.031 42.059 0.002 0.000 1.890 65 L HN 0.489 nan 8.230 nan 0.000 0.909 66 E N 2.433 122.645 120.200 0.019 0.000 2.114 66 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 66 E C 1.037 177.652 176.600 0.025 0.000 1.008 66 E CA 2.333 58.746 56.400 0.022 0.000 0.810 66 E CB 0.112 29.823 29.700 0.017 0.000 0.739 66 E HN 0.836 nan 8.360 nan 0.000 0.456 67 D N -0.265 120.145 120.400 0.017 0.000 2.144 67 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 67 D C 1.298 177.609 176.300 0.018 0.000 0.978 67 D CA 0.678 54.688 54.000 0.017 0.000 0.833 67 D CB -0.008 40.796 40.800 0.008 0.000 0.961 67 D HN 0.043 nan 8.370 nan 0.000 0.470 68 R N 0.766 121.270 120.500 0.007 0.000 2.823 68 R HA 0.240 4.580 4.340 -0.000 0.000 0.250 68 R C 0.400 176.710 176.300 0.015 0.000 1.332 68 R CA -0.136 55.960 56.100 -0.006 0.000 1.259 68 R CB -0.748 29.528 30.300 -0.040 0.000 1.225 68 R HN 0.265 nan 8.270 nan 0.000 0.545 69 L N 0.094 121.351 121.223 0.056 0.000 2.416 69 L HA 0.509 4.849 4.340 -0.000 0.000 0.263 69 L C -0.010 177.003 176.870 0.239 0.000 1.065 69 L CA -0.985 53.932 54.840 0.128 0.000 0.798 69 L CB 1.067 43.187 42.059 0.100 0.000 1.267 69 L HN 0.238 nan 8.230 nan 0.000 0.467 70 Y N -2.169 118.140 120.300 0.016 0.000 2.889 70 Y HA 0.296 4.846 4.550 -0.000 0.000 0.379 70 Y C -1.625 174.282 175.900 0.011 0.000 1.179 70 Y CA -1.509 56.600 58.100 0.015 0.000 1.178 70 Y CB 0.855 39.328 38.460 0.021 0.000 1.460 70 Y HN 0.024 nan 8.280 nan 0.000 0.472 71 V N 4.145 123.892 119.914 -0.278 0.000 2.276 71 V HA 0.072 4.192 4.120 -0.000 0.000 0.249 71 V C 1.160 176.836 176.094 -0.697 0.000 1.160 71 V CA 0.294 62.374 62.300 -0.367 0.000 1.042 71 V CB 0.143 31.868 31.823 -0.164 0.000 1.224 71 V HN 0.783 nan 8.190 nan 0.000 0.496 72 K N 4.386 124.295 120.400 -0.817 0.000 2.059 72 K HA -0.053 4.267 4.320 -0.000 0.000 0.212 72 K C 0.613 177.032 176.600 -0.303 0.000 1.050 72 K CA 1.869 57.761 56.287 -0.657 0.000 0.927 72 K CB 0.052 32.398 32.500 -0.256 0.000 0.714 72 K HN 0.788 nan 8.250 nan 0.000 0.447 73 A N -1.981 120.733 122.820 -0.176 0.000 2.597 73 A HA 0.737 5.057 4.320 -0.000 0.000 0.292 73 A C -1.689 175.916 177.584 0.035 0.000 1.057 73 A CA -0.490 51.508 52.037 -0.065 0.000 0.674 73 A CB 1.006 19.974 19.000 -0.053 0.000 1.278 73 A HN 0.454 nan 8.150 nan 0.000 0.416 74 A N 0.062 122.954 122.820 0.120 0.000 2.604 74 A HA 0.961 5.281 4.320 -0.000 0.000 0.295 74 A C -1.283 176.512 177.584 0.351 0.000 1.067 74 A CA -0.146 52.020 52.037 0.215 0.000 0.683 74 A CB 1.158 20.197 19.000 0.064 0.000 1.281 74 A HN 2.389 nan 8.150 nan 0.000 0.407 75 Y N -2.463 117.834 120.300 -0.004 0.000 2.741 75 Y HA 0.768 5.318 4.550 -0.000 0.000 0.339 75 Y C -1.660 174.255 175.900 0.025 0.000 1.226 75 Y CA -1.729 56.376 58.100 0.008 0.000 1.072 75 Y CB 0.745 39.208 38.460 0.006 0.000 1.331 75 Y HN 0.939 nan 8.280 nan 0.000 0.453 76 V N 2.591 122.486 119.914 -0.031 0.000 2.569 76 V HA 0.458 4.578 4.120 -0.000 0.000 0.301 76 V C -1.459 174.640 176.094 0.010 0.000 1.044 76 V CA -0.498 61.752 62.300 -0.085 0.000 0.874 76 V CB 1.617 33.426 31.823 -0.023 0.000 1.002 76 V HN 0.875 nan 8.190 nan 0.000 0.424 77 D N 3.837 124.251 120.400 0.023 0.000 2.228 77 D HA 0.333 4.973 4.640 -0.000 0.000 0.247 77 D C -0.391 175.954 176.300 0.076 0.000 0.995 77 D CA -0.304 53.759 54.000 0.104 0.000 0.903 77 D CB 2.453 43.356 40.800 0.171 0.000 1.205 77 D HN 0.633 nan 8.370 nan 0.000 0.459 78 E N 0.158 120.374 120.200 0.027 0.000 2.283 78 E HA 0.476 4.826 4.350 -0.000 0.000 0.278 78 E C -0.123 176.370 176.600 -0.178 0.000 1.027 78 E CA -0.598 55.755 56.400 -0.079 0.000 0.843 78 E CB 0.925 30.597 29.700 -0.047 0.000 1.062 78 E HN 0.486 nan 8.360 nan 0.000 0.401 79 G N 3.846 112.403 108.800 -0.405 0.000 2.511 79 G HA2 0.375 4.335 3.960 -0.000 0.000 0.316 79 G HA3 0.375 4.335 3.960 -0.000 0.000 0.316 79 G C -2.365 172.365 174.900 -0.282 0.000 1.210 79 G CA -1.342 43.461 45.100 -0.495 0.000 0.969 79 G HN 0.529 nan 8.290 nan 0.000 0.492 80 P HA 0.202 nan 4.420 nan 0.000 0.264 80 P C -0.110 177.066 177.300 -0.207 0.000 1.183 80 P CA 0.182 63.161 63.100 -0.202 0.000 0.763 80 P CB 0.796 32.365 31.700 -0.218 0.000 0.807 81 A N 4.532 127.268 122.820 -0.140 0.000 2.340 81 A HA 0.393 4.713 4.320 -0.000 0.000 0.268 81 A C 0.355 177.875 177.584 -0.107 0.000 1.100 81 A CA -0.709 51.257 52.037 -0.118 0.000 0.803 81 A CB 0.079 19.029 19.000 -0.083 0.000 1.043 81 A HN 0.595 nan 8.150 nan 0.000 0.488 82 L N 2.858 124.023 121.223 -0.097 0.000 2.315 82 L HA 0.194 4.534 4.340 -0.000 0.000 0.278 82 L C -0.009 176.826 176.870 -0.058 0.000 1.088 82 L CA -0.194 54.599 54.840 -0.079 0.000 0.899 82 L CB 0.324 42.337 42.059 -0.077 0.000 1.277 82 L HN 0.708 nan 8.230 nan 0.000 0.431 83 K N 3.863 124.233 120.400 -0.051 0.000 2.368 83 K HA 0.362 4.682 4.320 -0.000 0.000 0.282 83 K C -0.215 176.365 176.600 -0.033 0.000 1.035 83 K CA -0.417 55.847 56.287 -0.039 0.000 0.973 83 K CB 0.876 33.355 32.500 -0.035 0.000 0.957 83 K HN 0.366 nan 8.250 nan 0.000 0.474 84 R N 1.223 121.706 120.500 -0.028 0.000 2.912 84 R HA 0.509 4.849 4.340 -0.000 0.000 0.262 84 R C -0.894 175.394 176.300 -0.019 0.000 1.057 84 R CA -1.040 55.046 56.100 -0.023 0.000 0.981 84 R CB 1.730 32.016 30.300 -0.023 0.000 1.201 84 R HN 0.283 nan 8.270 nan 0.000 0.484 85 V N 2.088 121.993 119.914 -0.016 0.000 2.483 85 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 85 V C -0.673 175.414 176.094 -0.012 0.000 1.035 85 V CA -0.847 61.445 62.300 -0.013 0.000 0.896 85 V CB 1.811 33.627 31.823 -0.012 0.000 0.986 85 V HN 0.455 nan 8.190 nan 0.000 0.447 86 L N 8.696 129.912 121.223 -0.011 0.000 2.343 86 L HA 0.719 5.059 4.340 -0.000 0.000 0.278 86 L C -2.529 174.336 176.870 -0.008 0.000 0.996 86 L CA -1.701 53.133 54.840 -0.009 0.000 0.831 86 L CB 2.202 44.255 42.059 -0.010 0.000 1.232 86 L HN 0.404 nan 8.230 nan 0.000 0.413 87 P HA 0.410 nan 4.420 nan 0.000 0.284 87 P C -1.156 176.140 177.300 -0.006 0.000 1.253 87 P CA -0.523 62.573 63.100 -0.006 0.000 0.800 87 P CB 1.554 33.251 31.700 -0.006 0.000 0.961 88 R N 1.076 121.572 120.500 -0.005 0.000 2.939 88 R HA 0.683 5.023 4.340 -0.000 0.000 0.254 88 R C 0.073 176.370 176.300 -0.004 0.000 1.123 88 R CA -1.189 54.909 56.100 -0.005 0.000 1.020 88 R CB 0.570 30.867 30.300 -0.005 0.000 1.206 88 R HN 0.560 nan 8.270 nan 0.000 0.491 89 A N 0.857 123.674 122.820 -0.004 0.000 2.577 89 A HA 0.002 4.322 4.320 -0.000 0.000 0.233 89 A C 0.270 177.852 177.584 -0.003 0.000 1.076 89 A CA 0.379 52.414 52.037 -0.003 0.000 0.767 89 A CB -0.132 18.866 19.000 -0.003 0.000 1.017 89 A HN 0.717 nan 8.150 nan 0.000 0.511 90 R N -0.191 120.307 120.500 -0.003 0.000 3.610 90 R HA -0.247 4.093 4.340 -0.000 0.000 0.274 90 R C 1.099 177.397 176.300 -0.003 0.000 1.123 90 R CA 1.000 57.099 56.100 -0.003 0.000 0.747 90 R CB -2.400 27.898 30.300 -0.003 0.000 1.149 90 R HN 2.435 nan 8.270 nan 0.000 0.471 91 G N -0.139 108.659 108.800 -0.003 0.000 2.179 91 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.257 91 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.257 91 G C 0.846 175.743 174.900 -0.004 0.000 1.010 91 G CA 0.828 45.925 45.100 -0.004 0.000 0.736 91 G HN 0.533 nan 8.290 nan 0.000 0.513 92 R N 0.646 121.144 120.500 -0.004 0.000 2.147 92 R HA 0.188 4.528 4.340 -0.000 0.000 0.225 92 R C 1.586 177.883 176.300 -0.005 0.000 1.120 92 R CA 2.195 58.292 56.100 -0.005 0.000 0.891 92 R CB -0.434 29.863 30.300 -0.005 0.000 0.822 92 R HN 1.943 nan 8.270 nan 0.000 0.433 93 A N 1.457 124.273 122.820 -0.006 0.000 2.050 93 A HA -0.093 4.227 4.320 -0.000 0.000 0.273 93 A C -1.212 176.367 177.584 -0.007 0.000 1.260 93 A CA 0.398 52.431 52.037 -0.007 0.000 0.657 93 A CB -1.268 17.728 19.000 -0.007 0.000 1.412 93 A HN 0.535 nan 8.150 nan 0.000 0.281 94 D N 0.486 120.881 120.400 -0.008 0.000 2.326 94 D HA 0.711 5.351 4.640 -0.000 0.000 0.248 94 D C 0.798 177.092 176.300 -0.011 0.000 1.001 94 D CA 0.314 54.309 54.000 -0.009 0.000 0.961 94 D CB 1.367 42.162 40.800 -0.008 0.000 1.183 94 D HN 1.078 nan 8.370 nan 0.000 0.502 95 I N -0.486 120.077 120.570 -0.012 0.000 2.371 95 I HA 0.410 4.580 4.170 -0.000 0.000 0.282 95 I C -0.264 175.843 176.117 -0.016 0.000 1.031 95 I CA -0.836 60.455 61.300 -0.015 0.000 1.180 95 I CB 0.727 38.717 38.000 -0.016 0.000 1.336 95 I HN 0.055 nan 8.210 nan 0.000 0.467 96 I N 6.014 126.574 120.570 -0.017 0.000 2.938 96 I HA 0.132 4.302 4.170 -0.000 0.000 0.285 96 I C 0.403 176.506 176.117 -0.023 0.000 1.182 96 I CA 0.378 61.668 61.300 -0.018 0.000 1.388 96 I CB 0.411 38.401 38.000 -0.017 0.000 1.390 96 I HN 0.573 nan 8.210 nan 0.000 0.600 97 K N 6.486 126.871 120.400 -0.026 0.000 2.800 97 K HA 0.183 4.503 4.320 -0.000 0.000 0.185 97 K C -0.737 175.839 176.600 -0.039 0.000 1.082 97 K CA -0.538 55.729 56.287 -0.033 0.000 0.978 97 K CB 0.429 32.910 32.500 -0.033 0.000 1.364 97 K HN 0.445 nan 8.250 nan 0.000 0.592 98 K N 2.312 122.688 120.400 -0.040 0.000 2.258 98 K HA -0.078 4.242 4.320 -0.000 0.000 0.266 98 K C 0.390 176.953 176.600 -0.061 0.000 1.204 98 K CA 0.659 56.920 56.287 -0.044 0.000 1.206 98 K CB -0.020 32.454 32.500 -0.043 0.000 0.854 98 K HN 0.225 nan 8.250 nan 0.000 0.453 99 R N 0.600 121.064 120.500 -0.060 0.000 2.726 99 R HA 0.166 4.506 4.340 -0.000 0.000 0.272 99 R C 0.557 176.796 176.300 -0.101 0.000 1.097 99 R CA 0.152 56.205 56.100 -0.079 0.000 1.198 99 R CB 0.666 30.928 30.300 -0.063 0.000 1.114 99 R HN 0.374 nan 8.270 nan 0.000 0.550 100 T N -0.303 114.170 114.554 -0.135 0.000 2.909 100 T HA 0.412 4.762 4.350 -0.000 0.000 0.299 100 T C -1.023 173.560 174.700 -0.194 0.000 1.073 100 T CA -0.495 61.503 62.100 -0.169 0.000 0.999 100 T CB 1.369 70.106 68.868 -0.218 0.000 1.098 100 T HN 0.480 nan 8.240 nan 0.000 0.477 101 S N 1.665 117.262 115.700 -0.172 0.000 2.664 101 S HA 0.530 5.000 4.470 -0.000 0.000 0.304 101 S C -1.085 173.454 174.600 -0.102 0.000 1.099 101 S CA -0.655 57.461 58.200 -0.140 0.000 1.003 101 S CB 0.898 64.056 63.200 -0.071 0.000 1.092 101 S HN 0.766 nan 8.310 nan 0.000 0.525 102 H N 0.844 119.896 119.070 -0.029 0.000 2.675 102 H HA 0.375 4.931 4.556 -0.000 0.000 0.258 102 H C -0.793 174.464 175.328 -0.118 0.000 1.271 102 H CA -0.471 55.550 56.048 -0.045 0.000 1.462 102 H CB 0.340 30.089 29.762 -0.021 0.000 1.467 102 H HN 0.386 nan 8.280 nan 0.000 0.501 103 I N 3.082 123.657 120.570 0.007 0.000 2.379 103 I HA 0.095 4.265 4.170 -0.000 0.000 0.290 103 I C 0.135 176.161 176.117 -0.152 0.000 1.063 103 I CA 0.160 61.416 61.300 -0.074 0.000 1.351 103 I CB 0.746 38.742 38.000 -0.006 0.000 1.410 103 I HN 0.409 nan 8.210 nan 0.000 0.505 104 T N 6.283 120.647 114.554 -0.317 0.000 2.770 104 T HA 0.463 4.813 4.350 -0.000 0.000 0.283 104 T C -0.136 174.454 174.700 -0.183 0.000 0.988 104 T CA -0.449 61.451 62.100 -0.333 0.000 0.957 104 T CB 1.558 70.013 68.868 -0.687 0.000 0.930 104 T HN 0.228 nan 8.240 nan 0.000 0.443 105 V N 5.792 125.662 119.914 -0.073 0.000 2.409 105 V HA 0.547 4.667 4.120 -0.000 0.000 0.291 105 V C 0.014 176.102 176.094 -0.009 0.000 1.020 105 V CA -0.998 61.286 62.300 -0.026 0.000 0.848 105 V CB 1.287 33.092 31.823 -0.032 0.000 0.990 105 V HN 0.866 nan 8.190 nan 0.000 0.430 106 I N 2.905 123.478 120.570 0.005 0.000 2.437 106 I HA 0.555 4.725 4.170 -0.000 0.000 0.279 106 I C -0.847 175.232 176.117 -0.063 0.000 1.028 106 I CA -0.701 60.590 61.300 -0.015 0.000 1.142 106 I CB 1.269 39.283 38.000 0.025 0.000 1.266 106 I HN 0.278 nan 8.210 nan 0.000 0.461 107 L N 5.176 126.362 121.223 -0.061 0.000 2.464 107 L HA 0.756 5.096 4.340 -0.000 0.000 0.264 107 L C 0.822 177.699 176.870 0.011 0.000 1.199 107 L CA 0.509 55.321 54.840 -0.046 0.000 0.818 107 L CB 1.201 43.251 42.059 -0.015 0.000 1.102 107 L HN 0.862 nan 8.230 nan 0.000 0.473 108 G N 0.874 109.769 108.800 0.158 0.000 2.733 108 G HA2 0.535 4.495 3.960 -0.000 0.000 0.288 108 G HA3 0.535 4.495 3.960 -0.000 0.000 0.288 108 G C -0.992 174.135 174.900 0.378 0.000 1.373 108 G CA -0.503 44.812 45.100 0.359 0.000 0.895 108 G HN 0.393 nan 8.290 nan 0.000 0.479 109 E N -0.222 120.092 120.200 0.189 0.000 2.345 109 E HA 0.229 4.579 4.350 -0.000 0.000 0.259 109 E C 0.546 177.044 176.600 -0.170 0.000 1.117 109 E CA -0.586 55.831 56.400 0.028 0.000 0.913 109 E CB 2.160 31.869 29.700 0.016 0.000 1.057 109 E HN 0.388 nan 8.360 nan 0.000 0.432 110 K N 0.576 120.895 120.400 -0.136 0.000 1.979 110 K HA -0.115 4.205 4.320 -0.000 0.000 0.213 110 K C 1.438 178.076 176.600 0.064 0.000 1.036 110 K CA 2.015 58.234 56.287 -0.114 0.000 0.954 110 K CB 0.096 32.622 32.500 0.044 0.000 0.743 110 K HN 0.702 nan 8.250 nan 0.000 0.443 111 H N -6.229 112.754 119.070 -0.145 0.000 4.568 111 H HA 0.190 4.746 4.556 -0.000 0.000 0.103 111 H C 0.219 175.511 175.328 -0.060 0.000 1.293 111 H CA 0.342 56.330 56.048 -0.100 0.000 0.973 111 H CB 0.101 29.804 29.762 -0.099 0.000 1.117 111 H HN 0.365 nan 8.280 nan 0.000 0.141 112 G N 1.428 109.843 108.800 -0.643 0.000 2.467 112 G HA2 0.349 4.309 3.960 -0.000 0.000 0.226 112 G HA3 0.349 4.309 3.960 -0.000 0.000 0.226 112 G C 0.192 174.978 174.900 -0.189 0.000 1.162 112 G CA 0.758 45.637 45.100 -0.368 0.000 0.838 112 G HN 0.706 nan 8.290 nan 0.000 0.498 113 K N 0.000 120.294 120.400 -0.176 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.324 56.287 0.062 0.000 0.838 113 K CB 0.000 32.611 32.500 0.186 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543