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 2wdj_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 0.064 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 E N 2.859 123.069 120.200 0.017 0.000 2.380 2 E HA 0.801 5.151 4.350 -0.000 0.000 0.281 2 E C -1.977 174.521 176.600 -0.170 0.000 0.999 2 E CA -1.181 55.201 56.400 -0.031 0.000 0.800 2 E CB 1.508 31.209 29.700 0.002 0.000 1.228 2 E HN 0.926 nan 8.360 nan 0.000 0.436 3 A N 2.705 125.397 122.820 -0.214 0.000 2.331 3 A HA 0.572 4.892 4.320 -0.000 0.000 0.320 3 A C -0.387 177.100 177.584 -0.161 0.000 1.138 3 A CA -0.837 50.988 52.037 -0.353 0.000 0.790 3 A CB 0.980 19.748 19.000 -0.387 0.000 1.206 3 A HN 0.503 nan 8.150 nan 0.000 0.470 4 K N 0.547 120.875 120.400 -0.121 0.000 2.399 4 K HA 0.748 5.068 4.320 -0.000 0.000 0.247 4 K C 0.600 177.176 176.600 -0.040 0.000 1.036 4 K CA 0.077 56.337 56.287 -0.046 0.000 0.977 4 K CB 1.535 34.029 32.500 -0.011 0.000 1.272 4 K HN 0.720 nan 8.250 nan 0.000 0.501 5 A N -0.050 122.751 122.820 -0.031 0.000 1.714 5 A HA 0.377 4.697 4.320 -0.000 0.000 0.158 5 A C -0.369 177.188 177.584 -0.046 0.000 1.763 5 A CA -0.272 51.744 52.037 -0.035 0.000 1.419 5 A CB 0.081 19.059 19.000 -0.036 0.000 1.113 5 A HN 0.689 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 -0.102 4.068 4.170 -0.000 0.000 0.126 6 I C -0.243 175.824 176.117 -0.082 0.000 1.853 6 I CA 0.446 61.687 61.300 -0.097 0.000 2.050 6 I CB -0.461 37.476 38.000 -0.104 0.000 3.850 6 I HN 0.909 nan 8.210 nan 0.000 0.173 7 A N 8.133 130.912 122.820 -0.069 0.000 2.363 7 A HA 0.753 5.073 4.320 -0.000 0.000 0.296 7 A C -0.082 177.499 177.584 -0.006 0.000 1.237 7 A CA -0.744 51.269 52.037 -0.039 0.000 0.773 7 A CB 0.927 19.926 19.000 -0.001 0.000 1.153 7 A HN 0.513 nan 8.150 nan 0.000 0.473 8 R N 1.417 121.882 120.500 -0.057 0.000 2.531 8 R HA 0.273 4.612 4.340 -0.000 0.000 0.273 8 R C -0.465 175.940 176.300 0.176 0.000 1.070 8 R CA -0.320 55.799 56.100 0.032 0.000 1.112 8 R CB -0.062 29.976 30.300 -0.436 0.000 1.049 8 R HN 0.792 nan 8.270 nan 0.000 0.508 9 Y N -0.038 120.388 120.300 0.210 0.000 2.971 9 Y HA -0.258 4.292 4.550 -0.000 0.000 0.174 9 Y C 1.231 177.071 175.900 -0.100 0.000 1.576 9 Y CA -0.530 57.555 58.100 -0.026 0.000 0.872 9 Y CB -1.499 36.962 38.460 0.001 0.000 1.396 9 Y HN 0.294 nan 8.280 nan 0.000 0.377 10 V N 0.225 120.123 119.914 -0.026 0.000 2.446 10 V HA -0.082 4.038 4.120 -0.000 0.000 0.244 10 V C 1.601 177.510 176.094 -0.308 0.000 1.039 10 V CA 1.472 63.629 62.300 -0.239 0.000 1.045 10 V CB -0.134 31.459 31.823 -0.384 0.000 0.681 10 V HN 0.760 nan 8.190 nan 0.000 0.459 11 R N -0.114 120.255 120.500 -0.218 0.000 2.962 11 R HA -0.054 4.286 4.340 -0.000 0.000 0.268 11 R C -1.018 175.184 176.300 -0.163 0.000 1.065 11 R CA 0.463 56.462 56.100 -0.169 0.000 0.688 11 R CB -1.470 28.750 30.300 -0.134 0.000 1.363 11 R HN 0.585 nan 8.270 nan 0.000 0.375 12 I N -0.025 120.463 120.570 -0.137 0.000 2.715 12 I HA 0.199 4.369 4.170 -0.000 0.000 0.288 12 I C -0.208 175.883 176.117 -0.043 0.000 1.371 12 I CA -0.317 60.951 61.300 -0.054 0.000 1.056 12 I CB 1.920 39.917 38.000 -0.005 0.000 1.339 12 I HN 0.231 nan 8.210 nan 0.000 0.425 13 S N 7.444 123.132 115.700 -0.021 0.000 2.558 13 S HA 0.240 4.710 4.470 -0.000 0.000 0.288 13 S C -1.773 172.821 174.600 -0.010 0.000 1.318 13 S CA -0.441 57.745 58.200 -0.023 0.000 1.056 13 S CB 1.008 64.201 63.200 -0.013 0.000 0.853 13 S HN 0.545 nan 8.310 nan 0.000 0.505 14 P HA -0.143 nan 4.420 nan 0.000 0.205 14 P C 1.489 178.797 177.300 0.013 0.000 1.181 14 P CA 1.441 64.539 63.100 -0.003 0.000 0.933 14 P CB -0.016 31.679 31.700 -0.008 0.000 0.775 15 R N -0.204 120.303 120.500 0.012 0.000 2.224 15 R HA -0.267 4.073 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 2.061 58.172 56.100 0.017 0.000 0.957 15 R CB -0.954 29.353 30.300 0.012 0.000 0.907 15 R HN 0.244 nan 8.270 nan 0.000 0.446 16 K N 0.184 120.599 120.400 0.026 0.000 2.089 16 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 16 K C 2.253 178.883 176.600 0.050 0.000 1.048 16 K CA 2.017 58.326 56.287 0.037 0.000 0.926 16 K CB -0.637 31.888 32.500 0.042 0.000 0.714 16 K HN 0.407 nan 8.250 nan 0.000 0.448 17 V N -1.535 118.414 119.914 0.058 0.000 2.685 17 V HA 0.017 4.137 4.120 -0.000 0.000 0.244 17 V C 2.220 178.345 176.094 0.053 0.000 1.054 17 V CA 0.504 62.847 62.300 0.072 0.000 1.076 17 V CB -0.449 31.433 31.823 0.098 0.000 0.725 17 V HN 0.059 nan 8.190 nan 0.000 0.467 18 R N 0.053 120.578 120.500 0.041 0.000 2.153 18 R HA -0.180 4.160 4.340 -0.000 0.000 0.252 18 R C 2.168 178.490 176.300 0.038 0.000 1.158 18 R CA 2.093 58.217 56.100 0.039 0.000 0.975 18 R CB -0.837 29.485 30.300 0.037 0.000 0.871 18 R HN 0.405 nan 8.270 nan 0.000 0.450 19 L N -0.107 121.138 121.223 0.035 0.000 2.129 19 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 19 L C 2.148 179.037 176.870 0.033 0.000 1.087 19 L CA 1.498 56.357 54.840 0.032 0.000 0.757 19 L CB -0.410 41.667 42.059 0.030 0.000 0.896 19 L HN 0.027 nan 8.230 nan 0.000 0.434 20 V N -2.401 117.536 119.914 0.038 0.000 2.500 20 V HA -0.105 4.015 4.120 -0.000 0.000 0.243 20 V C 2.323 178.437 176.094 0.033 0.000 1.039 20 V CA 0.748 63.070 62.300 0.036 0.000 1.053 20 V CB 0.088 31.937 31.823 0.043 0.000 0.695 20 V HN 0.134 nan 8.190 nan 0.000 0.463 21 V N 0.642 120.578 119.914 0.036 0.000 2.282 21 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 21 V C 2.322 178.434 176.094 0.029 0.000 1.057 21 V CA 2.449 64.768 62.300 0.031 0.000 1.032 21 V CB -0.702 31.141 31.823 0.033 0.000 0.645 21 V HN 0.563 nan 8.190 nan 0.000 0.447 22 D N -0.432 119.988 120.400 0.032 0.000 2.190 22 D HA -0.166 4.474 4.640 -0.000 0.000 0.200 22 D C 1.785 178.098 176.300 0.023 0.000 0.992 22 D CA 0.982 54.999 54.000 0.029 0.000 0.854 22 D CB -0.302 40.515 40.800 0.028 0.000 0.936 22 D HN 0.312 nan 8.370 nan 0.000 0.462 23 L N 0.448 121.685 121.223 0.024 0.000 2.456 23 L HA -0.004 4.336 4.340 -0.000 0.000 0.224 23 L C 1.715 178.597 176.870 0.019 0.000 1.148 23 L CA 0.987 55.841 54.840 0.023 0.000 0.825 23 L CB -0.092 41.983 42.059 0.025 0.000 0.937 23 L HN 0.190 nan 8.230 nan 0.000 0.450 24 I N -4.921 115.658 120.570 0.015 0.000 4.442 24 I HA 0.226 4.396 4.170 -0.000 0.000 0.331 24 I C 0.823 176.937 176.117 -0.005 0.000 1.364 24 I CA -0.548 60.756 61.300 0.008 0.000 1.207 24 I CB -0.130 37.873 38.000 0.005 0.000 1.298 24 I HN -0.108 nan 8.210 nan 0.000 0.463 25 R N 3.098 123.597 120.500 -0.002 0.000 2.457 25 R HA 0.288 4.628 4.340 -0.000 0.000 0.335 25 R C 0.598 176.880 176.300 -0.029 0.000 1.003 25 R CA 1.266 57.356 56.100 -0.017 0.000 1.003 25 R CB -0.353 29.948 30.300 0.002 0.000 0.950 25 R HN 0.650 nan 8.270 nan 0.000 0.428 26 G N 3.696 112.452 108.800 -0.073 0.000 2.600 26 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.251 26 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.251 26 G C -0.693 174.217 174.900 0.017 0.000 1.142 26 G CA -0.210 44.855 45.100 -0.059 0.000 0.994 26 G HN 0.584 nan 8.290 nan 0.000 0.511 27 K N -0.749 119.660 120.400 0.015 0.000 2.318 27 K HA 0.748 5.068 4.320 -0.000 0.000 0.265 27 K C 0.296 176.971 176.600 0.125 0.000 1.055 27 K CA -0.373 55.958 56.287 0.074 0.000 0.896 27 K CB 1.495 34.020 32.500 0.042 0.000 1.479 27 K HN 0.639 nan 8.250 nan 0.000 0.449 28 S N 0.292 116.063 115.700 0.118 0.000 2.586 28 S HA 0.095 4.565 4.470 -0.000 0.000 0.274 28 S C 1.021 175.673 174.600 0.087 0.000 1.281 28 S CA -0.637 57.641 58.200 0.131 0.000 1.035 28 S CB 0.881 64.138 63.200 0.093 0.000 0.962 28 S HN 0.652 nan 8.310 nan 0.000 0.512 29 L N 1.576 122.853 121.223 0.089 0.000 2.189 29 L HA -0.069 4.271 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 2.181 57.053 54.840 0.052 0.000 0.764 29 L CB -1.001 41.088 42.059 0.050 0.000 0.900 29 L HN 1.023 nan 8.230 nan 0.000 0.436 30 E N -1.029 119.197 120.200 0.043 0.000 2.112 30 E HA -0.226 4.124 4.350 -0.000 0.000 0.190 30 E C 1.876 178.497 176.600 0.036 0.000 0.979 30 E CA 0.753 57.173 56.400 0.034 0.000 0.814 30 E CB 0.127 29.848 29.700 0.035 0.000 0.762 30 E HN 0.637 nan 8.360 nan 0.000 0.460 31 E N 0.861 121.086 120.200 0.042 0.000 1.998 31 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 31 E C 1.878 178.500 176.600 0.036 0.000 0.994 31 E CA 1.718 58.143 56.400 0.042 0.000 0.835 31 E CB -0.529 29.199 29.700 0.047 0.000 0.786 31 E HN 0.256 nan 8.360 nan 0.000 0.467 32 A N 0.935 123.773 122.820 0.031 0.000 1.929 32 A HA -0.372 3.948 4.320 -0.000 0.000 0.221 32 A C 2.259 179.850 177.584 0.011 0.000 1.211 32 A CA 2.519 54.568 52.037 0.020 0.000 0.657 32 A CB -0.908 18.099 19.000 0.011 0.000 0.827 32 A HN 0.312 nan 8.150 nan 0.000 0.462 33 R N -0.712 119.793 120.500 0.007 0.000 2.112 33 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 33 R C 2.154 178.451 176.300 -0.006 0.000 1.137 33 R CA 2.172 58.267 56.100 -0.009 0.000 0.944 33 R CB -0.540 29.757 30.300 -0.005 0.000 0.857 33 R HN 0.800 nan 8.270 nan 0.000 0.435 34 N N -0.080 118.636 118.700 0.027 0.000 2.188 34 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 34 N C 1.861 177.425 175.510 0.089 0.000 1.018 34 N CA 0.931 54.023 53.050 0.069 0.000 0.858 34 N CB -0.076 38.469 38.487 0.097 0.000 0.989 34 N HN 0.173 nan 8.380 nan 0.000 0.426 35 I N 1.640 122.248 120.570 0.063 0.000 2.039 35 I HA -0.311 3.859 4.170 -0.000 0.000 0.233 35 I C 2.080 178.222 176.117 0.043 0.000 1.040 35 I CA 1.304 62.643 61.300 0.064 0.000 1.308 35 I CB -0.525 37.500 38.000 0.041 0.000 1.035 35 I HN 0.160 nan 8.210 nan 0.000 0.392 36 L N 0.286 121.512 121.223 0.005 0.000 2.263 36 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 36 L C 2.624 179.449 176.870 -0.075 0.000 1.111 36 L CA 1.177 56.002 54.840 -0.024 0.000 0.773 36 L CB -0.917 41.120 42.059 -0.037 0.000 0.906 36 L HN 0.327 nan 8.230 nan 0.000 0.439 37 R N 0.212 120.644 120.500 -0.112 0.000 2.115 37 R HA -0.164 4.176 4.340 -0.000 0.000 0.230 37 R C 0.786 176.785 176.300 -0.503 0.000 1.111 37 R CA 1.533 57.454 56.100 -0.298 0.000 0.976 37 R CB -0.128 29.986 30.300 -0.310 0.000 0.870 37 R HN 0.308 nan 8.270 nan 0.000 0.445 38 Y N -0.928 119.369 120.300 -0.005 0.000 2.715 38 Y HA 0.378 4.928 4.550 -0.000 0.000 0.255 38 Y C -0.602 175.298 175.900 -0.000 0.000 1.139 38 Y CA -0.527 57.572 58.100 -0.002 0.000 1.151 38 Y CB 0.830 39.289 38.460 -0.001 0.000 1.201 38 Y HN -0.187 nan 8.280 nan 0.000 0.556 39 T N 1.023 115.626 114.554 0.081 0.000 2.743 39 T HA 0.095 4.445 4.350 -0.000 0.000 0.292 39 T C -0.068 174.656 174.700 0.040 0.000 0.972 39 T CA -0.520 61.616 62.100 0.060 0.000 0.967 39 T CB 0.237 69.126 68.868 0.036 0.000 0.926 39 T HN 0.099 nan 8.240 nan 0.000 0.459 40 N N 4.651 123.379 118.700 0.046 0.000 2.663 40 N HA 0.175 4.915 4.740 -0.000 0.000 0.250 40 N C -0.706 174.816 175.510 0.020 0.000 1.129 40 N CA -0.013 53.055 53.050 0.031 0.000 0.995 40 N CB -0.084 38.425 38.487 0.037 0.000 1.324 40 N HN 0.402 nan 8.380 nan 0.000 0.512 41 K N 1.517 121.923 120.400 0.011 0.000 2.587 41 K HA 0.114 4.434 4.320 -0.000 0.000 0.276 41 K C 0.441 177.037 176.600 -0.006 0.000 0.956 41 K CA -0.591 55.702 56.287 0.010 0.000 0.857 41 K CB 1.497 34.010 32.500 0.022 0.000 1.431 41 K HN 0.295 nan 8.250 nan 0.000 0.420 42 R N 0.911 121.408 120.500 -0.006 0.000 2.092 42 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 42 R C 1.725 177.997 176.300 -0.047 0.000 1.119 42 R CA 2.262 58.333 56.100 -0.049 0.000 0.970 42 R CB -0.573 29.725 30.300 -0.004 0.000 0.864 42 R HN 0.873 nan 8.270 nan 0.000 0.440 43 G N 0.545 109.383 108.800 0.063 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 1.491 176.434 174.900 0.073 0.000 1.238 43 G CA 1.654 46.836 45.100 0.137 0.000 0.791 43 G HN 0.556 nan 8.290 nan 0.000 0.606 44 A N 0.418 123.257 122.820 0.031 0.000 1.865 44 A HA -0.381 3.939 4.320 -0.000 0.000 0.244 44 A C 2.119 179.694 177.584 -0.015 0.000 1.984 44 A CA 2.859 54.900 52.037 0.006 0.000 0.785 44 A CB -1.505 17.488 19.000 -0.012 0.000 0.849 44 A HN 0.947 nan 8.150 nan 0.000 0.501 45 Y N -0.525 119.631 120.300 -0.240 0.000 2.003 45 Y HA -0.369 4.181 4.550 0.000 0.000 0.261 45 Y C 2.134 177.863 175.900 -0.286 0.000 1.211 45 Y CA 2.871 60.765 58.100 -0.343 0.000 1.098 45 Y CB -0.651 37.456 38.460 -0.587 0.000 0.925 45 Y HN 0.333 nan 8.280 nan 0.000 0.498 46 F N -0.655 119.517 119.950 0.370 0.000 2.171 46 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 46 F C 2.270 178.093 175.800 0.039 0.000 1.090 46 F CA 1.315 59.440 58.000 0.208 0.000 1.293 46 F CB -1.314 37.794 39.000 0.179 0.000 1.013 46 F HN -0.093 nan 8.300 nan 0.000 0.486 47 V N -0.385 119.631 119.914 0.170 0.000 3.444 47 V HA -0.088 4.032 4.120 -0.000 0.000 0.271 47 V C 1.861 177.955 176.094 0.001 0.000 1.188 47 V CA 0.972 63.317 62.300 0.075 0.000 1.168 47 V CB -1.624 30.234 31.823 0.059 0.000 0.810 47 V HN 0.336 nan 8.190 nan 0.000 0.500 48 A N -0.047 122.739 122.820 -0.056 0.000 2.250 48 A HA 0.127 4.446 4.320 -0.000 0.000 0.222 48 A C 2.147 179.663 177.584 -0.115 0.000 1.768 48 A CA 0.455 52.421 52.037 -0.119 0.000 0.660 48 A CB -0.490 18.377 19.000 -0.221 0.000 1.318 48 A HN 0.212 nan 8.150 nan 0.000 0.527 49 K N -0.151 120.132 120.400 -0.195 0.000 2.250 49 K HA -0.274 4.046 4.320 -0.000 0.000 0.217 49 K C 1.912 178.482 176.600 -0.050 0.000 1.010 49 K CA 1.876 58.083 56.287 -0.134 0.000 0.937 49 K CB -1.666 30.776 32.500 -0.097 0.000 0.892 49 K HN 0.403 nan 8.250 nan 0.000 0.481 50 V N 2.007 121.913 119.914 -0.012 0.000 2.223 50 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 50 V C 2.393 178.474 176.094 -0.022 0.000 1.045 50 V CA 2.071 64.368 62.300 -0.006 0.000 1.000 50 V CB -0.544 31.286 31.823 0.010 0.000 0.635 50 V HN 0.400 nan 8.190 nan 0.000 0.445 51 L N 0.479 121.687 121.223 -0.025 0.000 1.989 51 L HA -0.201 4.138 4.340 -0.000 0.000 0.211 51 L C 2.515 179.366 176.870 -0.031 0.000 1.071 51 L CA 3.032 57.855 54.840 -0.028 0.000 0.749 51 L CB -1.635 40.408 42.059 -0.027 0.000 0.890 51 L HN 0.595 nan 8.230 nan 0.000 0.431 52 E N -0.250 119.925 120.200 -0.043 0.000 2.267 52 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 52 E C 2.333 178.913 176.600 -0.032 0.000 0.998 52 E CA 1.463 57.837 56.400 -0.043 0.000 0.830 52 E CB -0.108 29.551 29.700 -0.067 0.000 0.751 52 E HN 0.590 nan 8.360 nan 0.000 0.491 53 S N -1.237 114.445 115.700 -0.029 0.000 2.412 53 S HA 0.140 4.609 4.470 -0.000 0.000 0.223 53 S C 2.020 176.611 174.600 -0.014 0.000 1.048 53 S CA 0.692 58.881 58.200 -0.019 0.000 0.954 53 S CB -0.336 62.854 63.200 -0.017 0.000 0.840 53 S HN 0.358 nan 8.310 nan 0.000 0.503 54 A N 1.405 124.213 122.820 -0.021 0.000 2.084 54 A HA 0.119 4.439 4.320 -0.000 0.000 0.221 54 A C 2.243 179.811 177.584 -0.026 0.000 1.161 54 A CA 1.868 53.889 52.037 -0.028 0.000 0.653 54 A CB -1.105 17.875 19.000 -0.033 0.000 0.802 54 A HN 0.732 nan 8.150 nan 0.000 0.457 55 A N -0.086 122.724 122.820 -0.015 0.000 1.832 55 A HA 0.262 4.582 4.320 -0.000 0.000 0.214 55 A C 2.496 180.082 177.584 0.003 0.000 1.204 55 A CA 1.734 53.767 52.037 -0.005 0.000 0.606 55 A CB -1.269 17.729 19.000 -0.003 0.000 0.849 55 A HN 1.183 nan 8.150 nan 0.000 0.445 56 A N -0.083 122.740 122.820 0.005 0.000 2.139 56 A HA -0.237 4.083 4.320 -0.000 0.000 0.221 56 A C 1.799 179.404 177.584 0.035 0.000 1.159 56 A CA 1.830 53.877 52.037 0.016 0.000 0.662 56 A CB -0.943 18.062 19.000 0.009 0.000 0.796 56 A HN 0.749 nan 8.150 nan 0.000 0.463 57 N N -0.523 118.194 118.700 0.029 0.000 2.290 57 N HA 0.046 4.786 4.740 -0.000 0.000 0.179 57 N C 1.956 177.523 175.510 0.095 0.000 1.016 57 N CA 0.705 53.795 53.050 0.067 0.000 0.871 57 N CB -0.165 38.335 38.487 0.022 0.000 0.987 57 N HN 0.478 nan 8.380 nan 0.000 0.431 58 A N 0.715 123.528 122.820 -0.012 0.000 1.972 58 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 58 A C 2.165 179.802 177.584 0.088 0.000 1.169 58 A CA 1.064 53.079 52.037 -0.036 0.000 0.635 58 A CB -0.435 18.546 19.000 -0.032 0.000 0.810 58 A HN 0.057 nan 8.150 nan 0.000 0.446 59 V N 0.468 120.428 119.914 0.077 0.000 2.355 59 V HA -0.207 3.913 4.120 -0.000 0.000 0.224 59 V C 2.092 178.235 176.094 0.082 0.000 1.073 59 V CA 1.693 64.035 62.300 0.071 0.000 1.059 59 V CB -1.131 30.716 31.823 0.041 0.000 0.678 59 V HN 0.641 nan 8.190 nan 0.000 0.479 60 N N 1.079 119.817 118.700 0.063 0.000 2.049 60 N HA -0.243 4.497 4.740 -0.000 0.000 0.198 60 N C 1.243 176.774 175.510 0.036 0.000 1.030 60 N CA 1.942 55.018 53.050 0.043 0.000 0.870 60 N CB -0.350 38.156 38.487 0.031 0.000 1.045 60 N HN 0.576 nan 8.380 nan 0.000 0.434 61 N N -0.615 118.132 118.700 0.078 0.000 2.398 61 N HA 0.006 4.746 4.740 -0.000 0.000 0.188 61 N C -0.001 175.316 175.510 -0.321 0.000 1.122 61 N CA 0.274 53.289 53.050 -0.059 0.000 0.866 61 N CB 0.343 38.816 38.487 -0.024 0.000 0.970 61 N HN 0.415 nan 8.380 nan 0.000 0.462 62 H N -0.599 118.475 119.070 0.006 0.000 3.770 62 H HA -0.001 4.555 4.556 -0.000 0.000 0.264 62 H C -0.857 174.476 175.328 0.009 0.000 1.164 62 H CA -0.615 55.439 56.048 0.009 0.000 1.158 62 H CB 0.267 30.037 29.762 0.014 0.000 1.653 62 H HN 0.150 nan 8.280 nan 0.000 0.795 63 D N 1.498 121.964 120.400 0.108 0.000 3.163 63 D HA -0.254 4.386 4.640 -0.000 0.000 0.207 63 D C 0.304 176.643 176.300 0.064 0.000 1.209 63 D CA 0.677 54.715 54.000 0.063 0.000 0.905 63 D CB -0.785 40.035 40.800 0.033 0.000 0.832 63 D HN 0.519 nan 8.370 nan 0.000 0.387 64 M N 0.832 120.471 119.600 0.065 0.000 2.313 64 M HA 0.184 4.664 4.480 -0.000 0.000 0.273 64 M C 0.814 177.132 176.300 0.030 0.000 1.049 64 M CA -0.386 54.944 55.300 0.050 0.000 1.004 64 M CB 0.698 33.331 32.600 0.054 0.000 1.461 64 M HN 0.435 nan 8.290 nan 0.000 0.514 65 L N 1.812 123.050 121.223 0.025 0.000 2.626 65 L HA -0.215 4.125 4.340 -0.000 0.000 0.619 65 L C 0.878 177.760 176.870 0.019 0.000 1.001 65 L CA -0.139 54.710 54.840 0.015 0.000 1.326 65 L CB -0.010 42.050 42.059 0.002 0.000 1.890 65 L HN 0.490 nan 8.230 nan 0.000 0.909 66 E N 2.456 122.667 120.200 0.019 0.000 2.114 66 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 66 E C 1.031 177.646 176.600 0.025 0.000 1.008 66 E CA 2.323 58.737 56.400 0.022 0.000 0.810 66 E CB 0.115 29.826 29.700 0.017 0.000 0.739 66 E HN 0.835 nan 8.360 nan 0.000 0.456 67 D N -0.275 120.135 120.400 0.017 0.000 2.144 67 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 67 D C 1.269 177.580 176.300 0.019 0.000 0.978 67 D CA 0.662 54.673 54.000 0.017 0.000 0.833 67 D CB 0.005 40.809 40.800 0.008 0.000 0.961 67 D HN 0.040 nan 8.370 nan 0.000 0.470 68 R N 0.785 121.290 120.500 0.008 0.000 2.788 68 R HA 0.244 4.584 4.340 -0.000 0.000 0.264 68 R C 0.372 176.682 176.300 0.018 0.000 1.267 68 R CA -0.134 55.963 56.100 -0.004 0.000 1.213 68 R CB -0.739 29.538 30.300 -0.039 0.000 1.256 68 R HN 0.262 nan 8.270 nan 0.000 0.556 69 L N 0.119 121.377 121.223 0.059 0.000 2.400 69 L HA 0.516 4.856 4.340 -0.000 0.000 0.264 69 L C -0.038 176.978 176.870 0.244 0.000 1.061 69 L CA -1.006 53.913 54.840 0.132 0.000 0.799 69 L CB 1.106 43.226 42.059 0.101 0.000 1.240 69 L HN 0.240 nan 8.230 nan 0.000 0.461 70 Y N -2.095 118.215 120.300 0.016 0.000 2.889 70 Y HA 0.301 4.851 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 -1.510 56.600 58.100 0.016 0.000 1.178 70 Y CB 0.852 39.325 38.460 0.021 0.000 1.460 70 Y HN 0.026 nan 8.280 nan 0.000 0.472 71 V N 4.159 123.906 119.914 -0.279 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 0.296 62.376 62.300 -0.367 0.000 1.042 71 V CB 0.157 31.883 31.823 -0.163 0.000 1.224 71 V HN 0.786 nan 8.190 nan 0.000 0.496 72 K N 4.447 124.359 120.400 -0.813 0.000 2.044 72 K HA -0.049 4.271 4.320 -0.000 0.000 0.210 72 K C 0.613 177.033 176.600 -0.301 0.000 1.049 72 K CA 1.862 57.758 56.287 -0.652 0.000 0.927 72 K CB 0.053 32.399 32.500 -0.257 0.000 0.713 72 K HN 0.789 nan 8.250 nan 0.000 0.443 73 A N -1.972 120.742 122.820 -0.176 0.000 2.597 73 A HA 0.740 5.060 4.320 -0.000 0.000 0.292 73 A C -1.686 175.919 177.584 0.035 0.000 1.057 73 A CA -0.493 51.505 52.037 -0.065 0.000 0.674 73 A CB 1.009 19.976 19.000 -0.056 0.000 1.278 73 A HN 0.457 nan 8.150 nan 0.000 0.416 74 A N 0.025 122.918 122.820 0.121 0.000 2.604 74 A HA 0.955 5.275 4.320 -0.000 0.000 0.295 74 A C -1.306 176.497 177.584 0.365 0.000 1.067 74 A CA -0.148 52.022 52.037 0.221 0.000 0.683 74 A CB 1.148 20.189 19.000 0.067 0.000 1.281 74 A HN 2.390 nan 8.150 nan 0.000 0.407 75 Y N -2.475 117.823 120.300 -0.004 0.000 2.713 75 Y HA 0.764 5.314 4.550 0.000 0.000 0.335 75 Y C -1.653 174.262 175.900 0.025 0.000 1.222 75 Y CA -1.734 56.371 58.100 0.009 0.000 1.061 75 Y CB 0.744 39.208 38.460 0.006 0.000 1.314 75 Y HN 0.918 nan 8.280 nan 0.000 0.453 76 V N 2.655 122.553 119.914 -0.027 0.000 2.569 76 V HA 0.457 4.577 4.120 -0.000 0.000 0.301 76 V C -1.418 174.681 176.094 0.008 0.000 1.044 76 V CA -0.498 61.753 62.300 -0.082 0.000 0.874 76 V CB 1.577 33.387 31.823 -0.020 0.000 1.002 76 V HN 0.869 nan 8.190 nan 0.000 0.424 77 D N 3.882 124.293 120.400 0.017 0.000 2.181 77 D HA 0.324 4.964 4.640 -0.000 0.000 0.248 77 D C -0.360 175.982 176.300 0.070 0.000 1.020 77 D CA -0.292 53.767 54.000 0.099 0.000 0.891 77 D CB 2.417 43.316 40.800 0.165 0.000 1.187 77 D HN 0.629 nan 8.370 nan 0.000 0.443 78 E N 0.195 120.408 120.200 0.022 0.000 2.259 78 E HA 0.471 4.821 4.350 -0.000 0.000 0.281 78 E C -0.104 176.384 176.600 -0.187 0.000 1.027 78 E CA -0.596 55.753 56.400 -0.084 0.000 0.838 78 E CB 0.912 30.582 29.700 -0.050 0.000 1.066 78 E HN 0.486 nan 8.360 nan 0.000 0.401 79 G N 3.879 112.430 108.800 -0.415 0.000 2.511 79 G HA2 0.371 4.331 3.960 -0.000 0.000 0.316 79 G HA3 0.371 4.331 3.960 -0.000 0.000 0.316 79 G C -2.362 172.368 174.900 -0.283 0.000 1.210 79 G CA -1.330 43.469 45.100 -0.501 0.000 0.969 79 G HN 0.530 nan 8.290 nan 0.000 0.492 80 P HA 0.203 nan 4.420 nan 0.000 0.264 80 P C -0.120 177.056 177.300 -0.207 0.000 1.183 80 P CA 0.180 63.161 63.100 -0.200 0.000 0.763 80 P CB 0.802 32.373 31.700 -0.214 0.000 0.807 81 A N 4.478 127.214 122.820 -0.139 0.000 2.340 81 A HA 0.404 4.724 4.320 -0.000 0.000 0.268 81 A C 0.330 177.850 177.584 -0.107 0.000 1.100 81 A CA -0.721 51.245 52.037 -0.118 0.000 0.803 81 A CB 0.102 19.051 19.000 -0.083 0.000 1.043 81 A HN 0.593 nan 8.150 nan 0.000 0.488 82 L N 2.773 123.937 121.223 -0.097 0.000 2.288 82 L HA 0.200 4.540 4.340 -0.000 0.000 0.283 82 L C -0.038 176.797 176.870 -0.058 0.000 1.072 82 L CA -0.199 54.593 54.840 -0.080 0.000 0.862 82 L CB 0.374 42.386 42.059 -0.078 0.000 1.245 82 L HN 0.708 nan 8.230 nan 0.000 0.432 83 K N 3.926 124.295 120.400 -0.051 0.000 2.368 83 K HA 0.367 4.687 4.320 -0.000 0.000 0.282 83 K C -0.216 176.364 176.600 -0.033 0.000 1.035 83 K CA -0.432 55.832 56.287 -0.039 0.000 0.973 83 K CB 0.896 33.376 32.500 -0.035 0.000 0.957 83 K HN 0.370 nan 8.250 nan 0.000 0.474 84 R N 1.221 121.705 120.500 -0.028 0.000 2.912 84 R HA 0.518 4.858 4.340 -0.000 0.000 0.262 84 R C -0.870 175.418 176.300 -0.019 0.000 1.057 84 R CA -1.043 55.043 56.100 -0.023 0.000 0.981 84 R CB 1.685 31.972 30.300 -0.023 0.000 1.201 84 R HN 0.279 nan 8.270 nan 0.000 0.484 85 V N 2.023 121.928 119.914 -0.016 0.000 2.513 85 V HA 0.409 4.529 4.120 -0.000 0.000 0.299 85 V C -0.699 175.388 176.094 -0.012 0.000 1.035 85 V CA -0.855 61.437 62.300 -0.014 0.000 0.889 85 V CB 1.818 33.634 31.823 -0.012 0.000 0.988 85 V HN 0.445 nan 8.190 nan 0.000 0.440 86 L N 8.712 129.928 121.223 -0.011 0.000 2.319 86 L HA 0.709 5.049 4.340 -0.000 0.000 0.281 86 L C -2.510 174.355 176.870 -0.008 0.000 1.005 86 L CA -1.736 53.098 54.840 -0.010 0.000 0.828 86 L CB 2.124 44.177 42.059 -0.010 0.000 1.227 86 L HN 0.405 nan 8.230 nan 0.000 0.415 87 P HA 0.402 nan 4.420 nan 0.000 0.284 87 P C -1.132 176.164 177.300 -0.006 0.000 1.253 87 P CA -0.513 62.583 63.100 -0.006 0.000 0.800 87 P CB 1.545 33.242 31.700 -0.006 0.000 0.961 88 R N 1.078 121.575 120.500 -0.005 0.000 2.939 88 R HA 0.682 5.022 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 -1.193 54.904 56.100 -0.005 0.000 1.020 88 R CB 0.513 30.810 30.300 -0.005 0.000 1.206 88 R HN 0.560 nan 8.270 nan 0.000 0.491 89 A N 0.870 123.687 122.820 -0.004 0.000 2.577 89 A HA 0.002 4.322 4.320 -0.000 0.000 0.233 89 A C 0.278 177.860 177.584 -0.003 0.000 1.076 89 A CA 0.377 52.411 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 0.714 nan 8.150 nan 0.000 0.511 90 R N -0.176 120.322 120.500 -0.003 0.000 3.610 90 R HA -0.249 4.091 4.340 -0.000 0.000 0.274 90 R C 1.096 177.394 176.300 -0.003 0.000 1.123 90 R CA 1.007 57.105 56.100 -0.003 0.000 0.747 90 R CB -2.423 27.876 30.300 -0.003 0.000 1.149 90 R HN 2.434 nan 8.270 nan 0.000 0.471 91 G N -0.099 108.699 108.800 -0.003 0.000 2.179 91 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.257 91 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.257 91 G C 0.846 175.744 174.900 -0.004 0.000 1.010 91 G CA 0.828 45.926 45.100 -0.004 0.000 0.736 91 G HN 0.533 nan 8.290 nan 0.000 0.513 92 R N 0.644 121.142 120.500 -0.004 0.000 2.147 92 R HA 0.194 4.534 4.340 -0.000 0.000 0.225 92 R C 1.588 177.885 176.300 -0.005 0.000 1.120 92 R CA 2.161 58.258 56.100 -0.005 0.000 0.891 92 R CB -0.432 29.865 30.300 -0.005 0.000 0.822 92 R HN 1.942 nan 8.270 nan 0.000 0.433 93 A N 1.480 124.297 122.820 -0.006 0.000 2.050 93 A HA -0.095 4.225 4.320 -0.000 0.000 0.273 93 A C -1.205 176.375 177.584 -0.008 0.000 1.260 93 A CA 0.407 52.440 52.037 -0.007 0.000 0.657 93 A CB -1.254 17.742 19.000 -0.007 0.000 1.412 93 A HN 0.534 nan 8.150 nan 0.000 0.281 94 D N 0.487 120.882 120.400 -0.008 0.000 2.326 94 D HA 0.705 5.345 4.640 -0.000 0.000 0.248 94 D C 0.800 177.094 176.300 -0.011 0.000 1.001 94 D CA 0.311 54.305 54.000 -0.009 0.000 0.961 94 D CB 1.361 42.155 40.800 -0.009 0.000 1.183 94 D HN 1.073 nan 8.370 nan 0.000 0.502 95 I N -0.430 120.132 120.570 -0.012 0.000 2.337 95 I HA 0.402 4.572 4.170 -0.000 0.000 0.285 95 I C -0.207 175.900 176.117 -0.017 0.000 1.041 95 I CA -0.823 60.468 61.300 -0.015 0.000 1.199 95 I CB 0.674 38.665 38.000 -0.016 0.000 1.370 95 I HN 0.055 nan 8.210 nan 0.000 0.470 96 I N 5.950 126.509 120.570 -0.017 0.000 2.938 96 I HA 0.118 4.288 4.170 -0.000 0.000 0.285 96 I C 0.437 176.540 176.117 -0.023 0.000 1.182 96 I CA 0.408 61.697 61.300 -0.018 0.000 1.388 96 I CB 0.381 38.371 38.000 -0.017 0.000 1.390 96 I HN 0.576 nan 8.210 nan 0.000 0.600 97 K N 6.247 126.631 120.400 -0.026 0.000 2.877 97 K HA 0.179 4.499 4.320 -0.000 0.000 0.176 97 K C -0.751 175.825 176.600 -0.040 0.000 1.075 97 K CA -0.530 55.737 56.287 -0.034 0.000 0.939 97 K CB 0.434 32.914 32.500 -0.033 0.000 1.237 97 K HN 0.446 nan 8.250 nan 0.000 0.607 98 K N 2.256 122.632 120.400 -0.040 0.000 2.264 98 K HA -0.085 4.235 4.320 -0.000 0.000 0.262 98 K C 0.390 176.953 176.600 -0.062 0.000 1.247 98 K CA 0.683 56.943 56.287 -0.045 0.000 1.248 98 K CB -0.028 32.446 32.500 -0.044 0.000 0.825 98 K HN 0.220 nan 8.250 nan 0.000 0.468 99 R N 0.581 121.044 120.500 -0.061 0.000 2.726 99 R HA 0.179 4.519 4.340 -0.000 0.000 0.272 99 R C 0.536 176.775 176.300 -0.102 0.000 1.097 99 R CA 0.115 56.168 56.100 -0.079 0.000 1.198 99 R CB 0.694 30.956 30.300 -0.064 0.000 1.114 99 R HN 0.373 nan 8.270 nan 0.000 0.550 100 T N -0.311 114.162 114.554 -0.136 0.000 2.909 100 T HA 0.411 4.761 4.350 -0.000 0.000 0.299 100 T C -1.038 173.544 174.700 -0.197 0.000 1.073 100 T CA -0.500 61.497 62.100 -0.171 0.000 0.999 100 T CB 1.342 70.079 68.868 -0.220 0.000 1.098 100 T HN 0.480 nan 8.240 nan 0.000 0.477 101 S N 1.776 117.372 115.700 -0.173 0.000 2.621 101 S HA 0.526 4.996 4.470 -0.000 0.000 0.302 101 S C -1.053 173.489 174.600 -0.097 0.000 1.093 101 S CA -0.657 57.459 58.200 -0.140 0.000 1.017 101 S CB 0.874 64.031 63.200 -0.072 0.000 1.077 101 S HN 0.766 nan 8.310 nan 0.000 0.517 102 H N 0.870 119.922 119.070 -0.029 0.000 2.675 102 H HA 0.371 4.927 4.556 -0.000 0.000 0.258 102 H C -0.786 174.470 175.328 -0.120 0.000 1.271 102 H CA -0.473 55.547 56.048 -0.046 0.000 1.462 102 H CB 0.340 30.088 29.762 -0.023 0.000 1.467 102 H HN 0.390 nan 8.280 nan 0.000 0.501 103 I N 3.095 123.670 120.570 0.007 0.000 2.363 103 I HA 0.093 4.263 4.170 -0.000 0.000 0.292 103 I C 0.129 176.156 176.117 -0.150 0.000 1.075 103 I CA 0.166 61.422 61.300 -0.073 0.000 1.333 103 I CB 0.718 38.716 38.000 -0.004 0.000 1.415 103 I HN 0.408 nan 8.210 nan 0.000 0.502 104 T N 6.282 120.648 114.554 -0.312 0.000 2.770 104 T HA 0.460 4.810 4.350 -0.000 0.000 0.283 104 T C -0.128 174.466 174.700 -0.177 0.000 0.988 104 T CA -0.449 61.454 62.100 -0.329 0.000 0.957 104 T CB 1.567 70.024 68.868 -0.684 0.000 0.930 104 T HN 0.227 nan 8.240 nan 0.000 0.443 105 V N 5.794 125.666 119.914 -0.070 0.000 2.409 105 V HA 0.543 4.663 4.120 -0.000 0.000 0.291 105 V C 0.026 176.115 176.094 -0.008 0.000 1.020 105 V CA -0.998 61.288 62.300 -0.024 0.000 0.848 105 V CB 1.267 33.072 31.823 -0.030 0.000 0.990 105 V HN 0.868 nan 8.190 nan 0.000 0.430 106 I N 2.913 123.487 120.570 0.007 0.000 2.437 106 I HA 0.555 4.725 4.170 -0.000 0.000 0.279 106 I C -0.823 175.256 176.117 -0.064 0.000 1.028 106 I CA -0.694 60.598 61.300 -0.014 0.000 1.142 106 I CB 1.251 39.266 38.000 0.025 0.000 1.266 106 I HN 0.278 nan 8.210 nan 0.000 0.461 107 L N 5.183 126.369 121.223 -0.062 0.000 2.464 107 L HA 0.754 5.094 4.340 -0.000 0.000 0.264 107 L C 0.828 177.703 176.870 0.007 0.000 1.199 107 L CA 0.509 55.320 54.840 -0.048 0.000 0.818 107 L CB 1.181 43.230 42.059 -0.017 0.000 1.102 107 L HN 0.864 nan 8.230 nan 0.000 0.473 108 G N 0.769 109.660 108.800 0.152 0.000 2.733 108 G HA2 0.534 4.494 3.960 -0.000 0.000 0.288 108 G HA3 0.534 4.494 3.960 -0.000 0.000 0.288 108 G C -1.013 174.117 174.900 0.383 0.000 1.373 108 G CA -0.504 44.811 45.100 0.358 0.000 0.895 108 G HN 0.389 nan 8.290 nan 0.000 0.479 109 E N -0.213 120.104 120.200 0.195 0.000 2.345 109 E HA 0.234 4.584 4.350 -0.000 0.000 0.259 109 E C 0.540 177.036 176.600 -0.173 0.000 1.117 109 E CA -0.593 55.825 56.400 0.030 0.000 0.913 109 E CB 2.177 31.887 29.700 0.016 0.000 1.057 109 E HN 0.387 nan 8.360 nan 0.000 0.432 110 K N 0.585 120.903 120.400 -0.137 0.000 1.979 110 K HA -0.116 4.204 4.320 -0.000 0.000 0.213 110 K C 1.439 178.077 176.600 0.063 0.000 1.036 110 K CA 2.018 58.238 56.287 -0.112 0.000 0.954 110 K CB 0.094 32.623 32.500 0.049 0.000 0.743 110 K HN 0.703 nan 8.250 nan 0.000 0.443 111 H N -6.239 112.743 119.070 -0.146 0.000 4.568 111 H HA 0.188 4.744 4.556 -0.000 0.000 0.103 111 H C 0.230 175.522 175.328 -0.061 0.000 1.293 111 H CA 0.346 56.333 56.048 -0.102 0.000 0.973 111 H CB 0.101 29.803 29.762 -0.101 0.000 1.117 111 H HN 0.371 nan 8.280 nan 0.000 0.141 112 G N 1.438 109.849 108.800 -0.647 0.000 2.511 112 G HA2 0.346 4.306 3.960 -0.000 0.000 0.205 112 G HA3 0.346 4.306 3.960 -0.000 0.000 0.205 112 G C 0.193 174.979 174.900 -0.190 0.000 1.098 112 G CA 0.761 45.639 45.100 -0.370 0.000 0.812 112 G HN 0.707 nan 8.290 nan 0.000 0.497 113 K N 0.000 120.295 120.400 -0.175 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.325 56.287 0.063 0.000 0.838 113 K CB 0.000 32.614 32.500 0.190 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543