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 2j03_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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 E N 0.673 120.828 120.200 -0.074 0.000 2.650 2 E HA 0.637 4.987 4.350 -0.000 0.000 0.297 2 E C -2.130 174.298 176.600 -0.287 0.000 1.131 2 E CA -0.884 55.433 56.400 -0.137 0.000 0.913 2 E CB 0.213 29.852 29.700 -0.101 0.000 1.181 2 E HN 1.056 nan 8.360 nan 0.000 0.440 3 A N 2.723 125.367 122.820 -0.294 0.000 2.318 3 A HA 0.618 4.938 4.320 -0.000 0.000 0.317 3 A C -0.504 176.967 177.584 -0.189 0.000 1.159 3 A CA -0.802 51.003 52.037 -0.387 0.000 0.799 3 A CB 1.032 19.831 19.000 -0.334 0.000 1.194 3 A HN 0.440 nan 8.150 nan 0.000 0.479 4 K N 0.719 121.039 120.400 -0.134 0.000 2.132 4 K HA 0.742 5.062 4.320 -0.000 0.000 0.241 4 K C 0.602 177.176 176.600 -0.043 0.000 1.000 4 K CA 0.057 56.307 56.287 -0.061 0.000 0.911 4 K CB 2.011 34.492 32.500 -0.031 0.000 1.093 4 K HN 0.703 nan 8.250 nan 0.000 0.460 5 A N 0.631 123.430 122.820 -0.035 0.000 1.808 5 A HA 0.324 4.644 4.320 -0.000 0.000 0.190 5 A C -0.368 177.181 177.584 -0.058 0.000 1.822 5 A CA -0.214 51.799 52.037 -0.039 0.000 1.090 5 A CB -0.190 18.788 19.000 -0.036 0.000 1.004 5 A HN 0.765 nan 8.150 nan 0.000 0.602 6 I N -0.427 120.100 120.570 -0.071 0.000 8.399 6 I HA -0.146 4.024 4.170 -0.000 0.000 0.126 6 I C -0.084 175.954 176.117 -0.131 0.000 1.785 6 I CA 0.449 61.676 61.300 -0.122 0.000 2.148 6 I CB -1.181 36.729 38.000 -0.150 0.000 3.696 6 I HN 0.674 nan 8.210 nan 0.000 0.202 7 A N 7.556 130.298 122.820 -0.130 0.000 2.360 7 A HA 0.683 5.003 4.320 -0.000 0.000 0.309 7 A C 0.229 177.725 177.584 -0.147 0.000 1.311 7 A CA -0.743 51.223 52.037 -0.118 0.000 0.805 7 A CB 0.762 19.719 19.000 -0.071 0.000 1.144 7 A HN 0.639 nan 8.150 nan 0.000 0.486 8 R N 0.991 121.344 120.500 -0.246 0.000 2.577 8 R HA 0.373 4.713 4.340 -0.000 0.000 0.269 8 R C -0.674 175.555 176.300 -0.119 0.000 1.084 8 R CA -0.482 55.421 56.100 -0.328 0.000 1.163 8 R CB 0.268 30.010 30.300 -0.930 0.000 1.100 8 R HN 0.757 nan 8.270 nan 0.000 0.547 9 Y N -0.832 119.621 120.300 0.255 0.000 3.001 9 Y HA -0.252 4.298 4.550 -0.000 0.000 0.187 9 Y C 1.165 177.034 175.900 -0.052 0.000 1.462 9 Y CA -0.574 57.557 58.100 0.052 0.000 0.936 9 Y CB -1.747 36.740 38.460 0.044 0.000 1.337 9 Y HN 0.374 nan 8.280 nan 0.000 0.428 10 V N -0.460 119.454 119.914 -0.001 0.000 2.346 10 V HA -0.085 4.035 4.120 -0.000 0.000 0.244 10 V C 1.584 177.535 176.094 -0.239 0.000 1.037 10 V CA 1.591 63.770 62.300 -0.202 0.000 1.029 10 V CB -0.141 31.451 31.823 -0.384 0.000 0.663 10 V HN 0.699 nan 8.190 nan 0.000 0.454 11 R N -0.113 120.285 120.500 -0.170 0.000 2.672 11 R HA -0.018 4.322 4.340 -0.000 0.000 0.302 11 R C -1.118 175.107 176.300 -0.125 0.000 1.006 11 R CA 0.420 56.450 56.100 -0.116 0.000 0.627 11 R CB -1.406 28.852 30.300 -0.070 0.000 1.586 11 R HN 0.552 nan 8.270 nan 0.000 0.406 12 I N 0.198 120.708 120.570 -0.100 0.000 2.718 12 I HA 0.119 4.289 4.170 -0.000 0.000 0.287 12 I C -0.397 175.700 176.117 -0.033 0.000 1.645 12 I CA -0.304 60.975 61.300 -0.034 0.000 1.030 12 I CB 1.945 39.933 38.000 -0.020 0.000 1.470 12 I HN 0.312 nan 8.210 nan 0.000 0.455 13 S N 7.072 122.768 115.700 -0.006 0.000 2.560 13 S HA 0.281 4.751 4.470 -0.000 0.000 0.284 13 S C -1.802 172.791 174.600 -0.011 0.000 1.327 13 S CA -0.550 57.642 58.200 -0.013 0.000 1.055 13 S CB 1.167 64.366 63.200 -0.001 0.000 0.868 13 S HN 0.506 nan 8.310 nan 0.000 0.506 14 P HA -0.126 nan 4.420 nan 0.000 0.210 14 P C 1.529 178.831 177.300 0.003 0.000 1.185 14 P CA 1.372 64.459 63.100 -0.021 0.000 0.924 14 P CB 0.009 31.691 31.700 -0.031 0.000 0.786 15 R N -0.124 120.379 120.500 0.005 0.000 2.165 15 R HA -0.256 4.084 4.340 -0.000 0.000 0.254 15 R C 2.235 178.550 176.300 0.024 0.000 1.153 15 R CA 2.069 58.178 56.100 0.014 0.000 0.971 15 R CB -0.567 29.741 30.300 0.012 0.000 0.878 15 R HN 0.256 nan 8.270 nan 0.000 0.449 16 K N -0.213 120.203 120.400 0.026 0.000 2.009 16 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 16 K C 2.148 178.780 176.600 0.054 0.000 1.049 16 K CA 2.052 58.364 56.287 0.041 0.000 0.929 16 K CB -0.239 32.291 32.500 0.049 0.000 0.714 16 K HN 0.230 nan 8.250 nan 0.000 0.440 17 V N -1.211 118.737 119.914 0.057 0.000 2.649 17 V HA -0.076 4.044 4.120 -0.000 0.000 0.248 17 V C 1.892 178.019 176.094 0.055 0.000 1.054 17 V CA 0.874 63.217 62.300 0.071 0.000 1.073 17 V CB -0.571 31.299 31.823 0.079 0.000 0.699 17 V HN 0.176 nan 8.190 nan 0.000 0.463 18 R N -0.181 120.344 120.500 0.042 0.000 2.153 18 R HA -0.197 4.143 4.340 -0.000 0.000 0.252 18 R C 2.155 178.482 176.300 0.045 0.000 1.158 18 R CA 2.091 58.217 56.100 0.043 0.000 0.975 18 R CB -0.776 29.546 30.300 0.036 0.000 0.871 18 R HN 0.416 nan 8.270 nan 0.000 0.450 19 L N 0.058 121.307 121.223 0.043 0.000 1.955 19 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 19 L C 2.523 179.420 176.870 0.045 0.000 1.072 19 L CA 1.719 56.583 54.840 0.041 0.000 0.755 19 L CB -0.962 41.121 42.059 0.040 0.000 0.888 19 L HN 0.090 nan 8.230 nan 0.000 0.432 20 V N -3.799 116.146 119.914 0.052 0.000 2.392 20 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 20 V C 2.333 178.456 176.094 0.049 0.000 1.059 20 V CA 1.666 63.997 62.300 0.052 0.000 1.051 20 V CB -1.353 30.507 31.823 0.061 0.000 0.658 20 V HN 0.238 nan 8.190 nan 0.000 0.455 21 V N 0.988 120.934 119.914 0.053 0.000 2.233 21 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 21 V C 2.492 178.614 176.094 0.046 0.000 1.050 21 V CA 2.627 64.958 62.300 0.051 0.000 1.010 21 V CB -0.939 30.919 31.823 0.060 0.000 0.637 21 V HN 0.508 nan 8.190 nan 0.000 0.444 22 D N -0.398 120.029 120.400 0.045 0.000 2.357 22 D HA -0.146 4.494 4.640 -0.000 0.000 0.216 22 D C 1.627 177.948 176.300 0.035 0.000 0.973 22 D CA 0.764 54.787 54.000 0.038 0.000 0.912 22 D CB -0.221 40.600 40.800 0.035 0.000 0.900 22 D HN 0.300 nan 8.370 nan 0.000 0.501 23 L N 0.018 121.263 121.223 0.037 0.000 2.552 23 L HA 0.014 4.354 4.340 -0.000 0.000 0.227 23 L C 1.434 178.326 176.870 0.037 0.000 1.146 23 L CA 0.843 55.705 54.840 0.037 0.000 0.858 23 L CB 0.153 42.236 42.059 0.039 0.000 0.969 23 L HN 0.076 nan 8.230 nan 0.000 0.451 24 I N -4.958 115.634 120.570 0.035 0.000 4.442 24 I HA 0.247 4.417 4.170 -0.000 0.000 0.331 24 I C 0.822 176.957 176.117 0.030 0.000 1.364 24 I CA -0.464 60.856 61.300 0.035 0.000 1.207 24 I CB -0.404 37.615 38.000 0.031 0.000 1.298 24 I HN -0.122 nan 8.210 nan 0.000 0.463 25 R N 2.820 123.336 120.500 0.027 0.000 2.485 25 R HA 0.272 4.612 4.340 -0.000 0.000 0.304 25 R C 0.830 177.145 176.300 0.026 0.000 0.934 25 R CA 1.274 57.383 56.100 0.015 0.000 1.102 25 R CB -0.301 30.009 30.300 0.015 0.000 0.906 25 R HN 0.724 nan 8.270 nan 0.000 0.407 26 G N 3.915 112.723 108.800 0.014 0.000 2.381 26 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.281 26 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.281 26 G C -0.748 174.249 174.900 0.162 0.000 0.984 26 G CA 0.536 45.689 45.100 0.088 0.000 1.339 26 G HN 0.645 nan 8.290 nan 0.000 0.485 27 K N -0.324 120.186 120.400 0.183 0.000 2.555 27 K HA 0.580 4.900 4.320 -0.000 0.000 0.279 27 K C 0.393 177.123 176.600 0.216 0.000 0.986 27 K CA -0.443 55.949 56.287 0.174 0.000 0.880 27 K CB 1.540 34.096 32.500 0.093 0.000 1.474 27 K HN 0.607 nan 8.250 nan 0.000 0.433 28 S N 0.937 116.730 115.700 0.155 0.000 2.546 28 S HA -0.014 4.456 4.470 -0.000 0.000 0.290 28 S C 1.183 175.852 174.600 0.115 0.000 1.290 28 S CA -0.434 57.851 58.200 0.142 0.000 1.069 28 S CB 0.502 63.750 63.200 0.080 0.000 0.846 28 S HN 0.667 nan 8.310 nan 0.000 0.495 29 L N 2.281 123.575 121.223 0.118 0.000 2.013 29 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 29 L C 2.624 179.526 176.870 0.054 0.000 1.073 29 L CA 2.324 57.206 54.840 0.070 0.000 0.753 29 L CB -0.744 41.350 42.059 0.059 0.000 0.890 29 L HN 1.001 nan 8.230 nan 0.000 0.432 30 E N -0.491 119.743 120.200 0.057 0.000 2.114 30 E HA -0.341 4.009 4.350 -0.000 0.000 0.199 30 E C 2.031 178.660 176.600 0.047 0.000 1.008 30 E CA 1.999 58.427 56.400 0.046 0.000 0.810 30 E CB -0.106 29.621 29.700 0.045 0.000 0.739 30 E HN 0.771 nan 8.360 nan 0.000 0.456 31 E N -0.313 119.919 120.200 0.053 0.000 2.033 31 E HA -0.099 4.251 4.350 -0.000 0.000 0.189 31 E C 2.070 178.701 176.600 0.052 0.000 0.979 31 E CA 0.852 57.284 56.400 0.053 0.000 0.802 31 E CB -0.210 29.521 29.700 0.052 0.000 0.763 31 E HN 0.293 nan 8.360 nan 0.000 0.449 32 A N 1.770 124.620 122.820 0.050 0.000 1.915 32 A HA -0.312 4.008 4.320 -0.000 0.000 0.220 32 A C 2.140 179.743 177.584 0.032 0.000 1.198 32 A CA 2.076 54.138 52.037 0.041 0.000 0.647 32 A CB -0.765 18.255 19.000 0.034 0.000 0.825 32 A HN 0.249 nan 8.150 nan 0.000 0.456 33 R N -0.323 120.193 120.500 0.027 0.000 2.122 33 R HA -0.244 4.096 4.340 -0.000 0.000 0.236 33 R C 2.056 178.367 176.300 0.018 0.000 1.129 33 R CA 2.047 58.155 56.100 0.013 0.000 0.925 33 R CB -0.806 29.503 30.300 0.014 0.000 0.850 33 R HN 0.758 nan 8.270 nan 0.000 0.431 34 N N 0.659 119.389 118.700 0.049 0.000 2.036 34 N HA -0.175 4.565 4.740 -0.000 0.000 0.195 34 N C 1.895 177.475 175.510 0.117 0.000 1.037 34 N CA 1.558 54.668 53.050 0.100 0.000 0.855 34 N CB -0.344 38.218 38.487 0.126 0.000 1.033 34 N HN 0.137 nan 8.380 nan 0.000 0.423 35 I N 1.142 121.768 120.570 0.093 0.000 2.148 35 I HA -0.384 3.785 4.170 -0.000 0.000 0.229 35 I C 2.134 178.293 176.117 0.070 0.000 0.993 35 I CA 1.529 62.883 61.300 0.090 0.000 1.295 35 I CB -0.647 37.390 38.000 0.062 0.000 1.004 35 I HN 0.179 nan 8.210 nan 0.000 0.386 36 L N -0.023 121.219 121.223 0.031 0.000 2.064 36 L HA -0.298 4.042 4.340 -0.000 0.000 0.216 36 L C 2.689 179.534 176.870 -0.042 0.000 1.077 36 L CA 1.590 56.433 54.840 0.004 0.000 0.766 36 L CB -0.870 41.185 42.059 -0.008 0.000 0.890 36 L HN 0.347 nan 8.230 nan 0.000 0.435 37 R N 0.189 120.635 120.500 -0.091 0.000 2.154 37 R HA -0.214 4.126 4.340 -0.000 0.000 0.248 37 R C 0.918 176.926 176.300 -0.486 0.000 1.155 37 R CA 1.790 57.714 56.100 -0.294 0.000 0.979 37 R CB -0.336 29.760 30.300 -0.340 0.000 0.869 37 R HN 0.429 nan 8.270 nan 0.000 0.452 38 Y N -1.089 119.218 120.300 0.012 0.000 2.715 38 Y HA 0.353 4.903 4.550 -0.000 0.000 0.255 38 Y C -0.477 175.429 175.900 0.010 0.000 1.139 38 Y CA -0.475 57.631 58.100 0.010 0.000 1.151 38 Y CB 0.675 39.140 38.460 0.009 0.000 1.201 38 Y HN -0.184 nan 8.280 nan 0.000 0.556 39 T N 0.331 114.944 114.554 0.098 0.000 2.733 39 T HA 0.104 4.454 4.350 -0.000 0.000 0.294 39 T C -0.049 174.682 174.700 0.051 0.000 0.956 39 T CA -0.593 61.551 62.100 0.074 0.000 0.987 39 T CB 0.430 69.331 68.868 0.054 0.000 0.920 39 T HN 0.073 nan 8.240 nan 0.000 0.470 40 N N 4.311 123.043 118.700 0.053 0.000 2.508 40 N HA 0.202 4.942 4.740 -0.000 0.000 0.253 40 N C -0.382 175.145 175.510 0.029 0.000 1.145 40 N CA 0.131 53.203 53.050 0.037 0.000 0.973 40 N CB -0.021 38.490 38.487 0.039 0.000 1.305 40 N HN 0.442 nan 8.380 nan 0.000 0.506 41 K N 0.957 121.370 120.400 0.023 0.000 2.617 41 K HA 0.183 4.503 4.320 -0.000 0.000 0.293 41 K C 0.341 176.951 176.600 0.018 0.000 1.034 41 K CA -0.615 55.689 56.287 0.029 0.000 0.884 41 K CB 1.138 33.663 32.500 0.042 0.000 1.541 41 K HN 0.217 nan 8.250 nan 0.000 0.409 42 R N 0.329 120.851 120.500 0.037 0.000 2.156 42 R HA 0.035 4.375 4.340 -0.000 0.000 0.207 42 R C 1.641 177.969 176.300 0.047 0.000 1.040 42 R CA 1.583 57.692 56.100 0.015 0.000 1.013 42 R CB -0.370 29.974 30.300 0.073 0.000 0.931 42 R HN 0.829 nan 8.270 nan 0.000 0.465 43 G N 1.007 109.894 108.800 0.145 0.000 2.503 43 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.221 43 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.221 43 G C 1.420 176.397 174.900 0.128 0.000 1.131 43 G CA 1.168 46.399 45.100 0.218 0.000 0.756 43 G HN 0.484 nan 8.290 nan 0.000 0.572 44 A N 0.676 123.527 122.820 0.052 0.000 1.877 44 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 44 A C 2.158 179.730 177.584 -0.020 0.000 1.301 44 A CA 2.218 54.264 52.037 0.016 0.000 0.699 44 A CB -1.366 17.636 19.000 0.003 0.000 0.844 44 A HN 0.743 nan 8.150 nan 0.000 0.464 45 Y N -0.552 119.619 120.300 -0.215 0.000 2.264 45 Y HA -0.291 4.259 4.550 0.000 0.000 0.282 45 Y C 1.722 177.450 175.900 -0.287 0.000 1.204 45 Y CA 2.120 60.035 58.100 -0.307 0.000 1.228 45 Y CB -0.328 37.844 38.460 -0.481 0.000 0.971 45 Y HN 0.280 nan 8.280 nan 0.000 0.538 46 F N -1.888 118.038 119.950 -0.040 0.000 2.148 46 F HA -0.043 4.484 4.527 -0.000 0.000 0.285 46 F C 2.374 178.100 175.800 -0.122 0.000 1.092 46 F CA 1.140 59.069 58.000 -0.120 0.000 1.218 46 F CB -1.307 37.698 39.000 0.007 0.000 1.059 46 F HN -0.281 nan 8.300 nan 0.000 0.490 47 V N 0.521 120.521 119.914 0.144 0.000 2.546 47 V HA -0.314 3.806 4.120 -0.000 0.000 0.254 47 V C 2.352 178.443 176.094 -0.005 0.000 1.076 47 V CA 1.423 63.758 62.300 0.058 0.000 1.087 47 V CB -1.475 30.384 31.823 0.059 0.000 0.674 47 V HN 0.359 nan 8.190 nan 0.000 0.470 48 A N 0.184 122.976 122.820 -0.046 0.000 1.848 48 A HA -0.304 4.016 4.320 -0.000 0.000 0.211 48 A C 2.153 179.678 177.584 -0.100 0.000 1.225 48 A CA 2.335 54.324 52.037 -0.080 0.000 0.637 48 A CB -0.861 18.065 19.000 -0.123 0.000 0.867 48 A HN 0.461 nan 8.150 nan 0.000 0.463 49 K N -0.993 119.297 120.400 -0.183 0.000 2.037 49 K HA -0.290 4.029 4.320 -0.000 0.000 0.229 49 K C 1.863 178.412 176.600 -0.085 0.000 1.040 49 K CA 3.036 59.224 56.287 -0.165 0.000 0.981 49 K CB -0.957 31.391 32.500 -0.254 0.000 0.749 49 K HN 0.418 nan 8.250 nan 0.000 0.451 50 V N 1.458 121.335 119.914 -0.060 0.000 2.215 50 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 50 V C 2.133 178.207 176.094 -0.034 0.000 1.054 50 V CA 2.428 64.705 62.300 -0.038 0.000 1.012 50 V CB -0.654 31.154 31.823 -0.024 0.000 0.639 50 V HN 0.601 nan 8.190 nan 0.000 0.448 51 L N 0.221 121.427 121.223 -0.028 0.000 2.137 51 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 51 L C 2.441 179.295 176.870 -0.026 0.000 1.085 51 L CA 3.054 57.880 54.840 -0.024 0.000 0.760 51 L CB -1.437 40.612 42.059 -0.016 0.000 0.893 51 L HN 0.677 nan 8.230 nan 0.000 0.434 52 E N -0.317 119.864 120.200 -0.033 0.000 2.106 52 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 52 E C 2.405 178.991 176.600 -0.023 0.000 0.984 52 E CA 1.547 57.930 56.400 -0.029 0.000 0.806 52 E CB -0.155 29.521 29.700 -0.040 0.000 0.750 52 E HN 0.508 nan 8.360 nan 0.000 0.458 53 S N -0.865 114.819 115.700 -0.027 0.000 2.371 53 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 53 S C 2.025 176.616 174.600 -0.016 0.000 1.029 53 S CA 1.089 59.278 58.200 -0.019 0.000 0.978 53 S CB -0.449 62.737 63.200 -0.022 0.000 0.833 53 S HN 0.410 nan 8.310 nan 0.000 0.466 54 A N 1.694 124.499 122.820 -0.026 0.000 1.917 54 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 54 A C 2.402 179.967 177.584 -0.032 0.000 1.182 54 A CA 2.123 54.138 52.037 -0.037 0.000 0.633 54 A CB -1.492 17.480 19.000 -0.047 0.000 0.819 54 A HN 0.744 nan 8.150 nan 0.000 0.448 55 A N -0.116 122.691 122.820 -0.020 0.000 1.842 55 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 55 A C 2.593 180.179 177.584 0.004 0.000 1.206 55 A CA 2.934 54.966 52.037 -0.008 0.000 0.630 55 A CB -1.539 17.460 19.000 -0.002 0.000 0.839 55 A HN 1.409 nan 8.150 nan 0.000 0.447 56 A N 0.196 123.020 122.820 0.006 0.000 1.879 56 A HA -0.399 3.921 4.320 -0.000 0.000 0.222 56 A C 1.856 179.461 177.584 0.035 0.000 1.368 56 A CA 2.598 54.644 52.037 0.016 0.000 0.707 56 A CB -1.660 17.346 19.000 0.010 0.000 0.846 56 A HN 0.783 nan 8.150 nan 0.000 0.468 57 N N -0.086 118.638 118.700 0.040 0.000 2.058 57 N HA -0.269 4.471 4.740 -0.000 0.000 0.200 57 N C 2.011 177.607 175.510 0.143 0.000 1.033 57 N CA 1.605 54.711 53.050 0.093 0.000 0.880 57 N CB -0.439 38.090 38.487 0.069 0.000 1.069 57 N HN 0.615 nan 8.380 nan 0.000 0.461 58 A N 0.940 123.779 122.820 0.033 0.000 1.944 58 A HA -0.236 4.084 4.320 -0.000 0.000 0.222 58 A C 2.333 179.971 177.584 0.090 0.000 1.237 58 A CA 2.087 54.127 52.037 0.006 0.000 0.668 58 A CB -1.116 17.869 19.000 -0.025 0.000 0.830 58 A HN 0.180 nan 8.150 nan 0.000 0.471 59 V N 0.138 120.093 119.914 0.068 0.000 2.320 59 V HA -0.191 3.929 4.120 -0.000 0.000 0.219 59 V C 2.384 178.519 176.094 0.067 0.000 1.055 59 V CA 1.358 63.693 62.300 0.059 0.000 1.054 59 V CB -0.934 30.911 31.823 0.036 0.000 0.671 59 V HN 0.766 nan 8.190 nan 0.000 0.474 60 N N 0.635 119.364 118.700 0.047 0.000 2.182 60 N HA -0.305 4.435 4.740 -0.000 0.000 0.200 60 N C 1.442 176.967 175.510 0.024 0.000 0.989 60 N CA 2.837 55.906 53.050 0.031 0.000 0.907 60 N CB -0.328 38.175 38.487 0.026 0.000 1.048 60 N HN 0.671 nan 8.380 nan 0.000 0.494 61 N N -2.050 116.687 118.700 0.062 0.000 2.454 61 N HA -0.007 4.733 4.740 -0.000 0.000 0.177 61 N C 0.209 175.610 175.510 -0.182 0.000 1.049 61 N CA 0.293 53.319 53.050 -0.042 0.000 0.887 61 N CB 0.202 38.665 38.487 -0.040 0.000 1.095 61 N HN 0.364 nan 8.380 nan 0.000 0.446 62 H N 0.803 119.872 119.070 -0.002 0.000 2.581 62 H HA 0.080 4.636 4.556 -0.000 0.000 0.275 62 H C -0.787 174.542 175.328 0.001 0.000 1.126 62 H CA -0.624 55.423 56.048 -0.000 0.000 1.097 62 H CB -0.156 29.606 29.762 0.000 0.000 1.626 62 H HN 0.174 nan 8.280 nan 0.000 0.565 63 D N 0.866 121.323 120.400 0.094 0.000 3.060 63 D HA -0.272 4.368 4.640 -0.000 0.000 0.209 63 D C 0.284 176.621 176.300 0.061 0.000 1.232 63 D CA 0.549 54.583 54.000 0.056 0.000 0.841 63 D CB -0.910 39.908 40.800 0.030 0.000 0.863 63 D HN 0.499 nan 8.370 nan 0.000 0.389 64 M N 0.500 120.136 119.600 0.061 0.000 2.379 64 M HA 0.189 4.669 4.480 -0.000 0.000 0.265 64 M C 0.889 177.207 176.300 0.030 0.000 1.095 64 M CA -0.367 54.961 55.300 0.046 0.000 1.075 64 M CB 0.779 33.405 32.600 0.043 0.000 1.443 64 M HN 0.382 nan 8.290 nan 0.000 0.519 65 L N 2.060 123.299 121.223 0.027 0.000 2.648 65 L HA -0.231 4.109 4.340 -0.000 0.000 0.643 65 L C 0.997 177.879 176.870 0.020 0.000 1.007 65 L CA -0.156 54.695 54.840 0.018 0.000 1.346 65 L CB -0.059 42.004 42.059 0.006 0.000 1.929 65 L HN 0.481 nan 8.230 nan 0.000 0.915 66 E N 2.618 122.831 120.200 0.022 0.000 2.160 66 E HA -0.344 4.006 4.350 -0.000 0.000 0.237 66 E C 1.051 177.669 176.600 0.030 0.000 1.069 66 E CA 2.711 59.126 56.400 0.026 0.000 0.950 66 E CB -0.010 29.702 29.700 0.021 0.000 0.832 66 E HN 0.856 nan 8.360 nan 0.000 0.496 67 D N -0.473 119.939 120.400 0.021 0.000 2.218 67 D HA -0.231 4.409 4.640 -0.000 0.000 0.194 67 D C 1.945 178.258 176.300 0.021 0.000 1.007 67 D CA 1.357 55.368 54.000 0.019 0.000 0.879 67 D CB -0.279 40.524 40.800 0.006 0.000 0.918 67 D HN 0.332 nan 8.370 nan 0.000 0.449 68 R N -0.108 120.400 120.500 0.014 0.000 2.300 68 R HA 0.077 4.417 4.340 -0.000 0.000 0.199 68 R C 0.329 176.671 176.300 0.070 0.000 0.920 68 R CA -0.154 55.950 56.100 0.006 0.000 1.046 68 R CB 0.160 30.436 30.300 -0.041 0.000 0.984 68 R HN 0.166 nan 8.270 nan 0.000 0.493 69 L N -1.626 119.661 121.223 0.106 0.000 2.399 69 L HA 0.439 4.779 4.340 -0.000 0.000 0.265 69 L C 0.080 177.126 176.870 0.295 0.000 1.089 69 L CA -1.048 53.915 54.840 0.205 0.000 0.802 69 L CB -0.102 42.024 42.059 0.113 0.000 1.180 69 L HN 0.027 nan 8.230 nan 0.000 0.454 70 Y N -1.605 118.701 120.300 0.010 0.000 3.246 70 Y HA 0.834 5.384 4.550 -0.000 0.000 0.281 70 Y C -0.767 175.134 175.900 0.002 0.000 1.948 70 Y CA -1.529 56.578 58.100 0.011 0.000 1.035 70 Y CB 1.110 39.580 38.460 0.017 0.000 1.620 70 Y HN 0.178 nan 8.280 nan 0.000 0.500 71 V N 2.523 122.242 119.914 -0.326 0.000 2.217 71 V HA 0.192 4.312 4.120 -0.000 0.000 0.264 71 V C 0.858 176.573 176.094 -0.632 0.000 1.107 71 V CA -0.423 61.650 62.300 -0.379 0.000 0.913 71 V CB 0.139 31.891 31.823 -0.118 0.000 1.153 71 V HN 0.742 nan 8.190 nan 0.000 0.469 72 K N 3.796 123.695 120.400 -0.836 0.000 2.034 72 K HA -0.081 4.239 4.320 -0.000 0.000 0.214 72 K C 0.654 177.080 176.600 -0.290 0.000 1.051 72 K CA 1.992 57.918 56.287 -0.603 0.000 0.931 72 K CB 0.042 32.319 32.500 -0.371 0.000 0.715 72 K HN 0.807 nan 8.250 nan 0.000 0.446 73 A N -2.410 120.274 122.820 -0.226 0.000 2.566 73 A HA 0.753 5.073 4.320 -0.000 0.000 0.290 73 A C -1.697 175.834 177.584 -0.089 0.000 1.071 73 A CA -0.458 51.482 52.037 -0.162 0.000 0.658 73 A CB 0.970 19.840 19.000 -0.218 0.000 1.285 73 A HN 0.464 nan 8.150 nan 0.000 0.427 74 A N -0.248 122.558 122.820 -0.024 0.000 2.597 74 A HA 0.915 5.235 4.320 -0.000 0.000 0.292 74 A C -1.346 176.446 177.584 0.347 0.000 1.057 74 A CA -0.066 52.080 52.037 0.181 0.000 0.674 74 A CB 1.064 20.117 19.000 0.088 0.000 1.278 74 A HN 2.509 nan 8.150 nan 0.000 0.416 75 Y N -2.395 117.894 120.300 -0.018 0.000 2.814 75 Y HA 0.773 5.323 4.550 -0.000 0.000 0.348 75 Y C -1.530 174.372 175.900 0.002 0.000 1.245 75 Y CA -1.485 56.611 58.100 -0.006 0.000 1.086 75 Y CB 0.351 38.807 38.460 -0.007 0.000 1.373 75 Y HN 1.535 nan 8.280 nan 0.000 0.451 76 V N 1.579 121.475 119.914 -0.029 0.000 2.841 76 V HA 0.692 4.812 4.120 -0.000 0.000 0.310 76 V C -1.666 174.369 176.094 -0.099 0.000 1.090 76 V CA -0.305 61.925 62.300 -0.117 0.000 0.930 76 V CB 1.932 33.732 31.823 -0.038 0.000 1.014 76 V HN 0.904 nan 8.190 nan 0.000 0.425 77 D N 2.978 123.314 120.400 -0.108 0.000 2.340 77 D HA 0.382 5.022 4.640 -0.000 0.000 0.240 77 D C -0.797 175.431 176.300 -0.121 0.000 1.001 77 D CA -0.321 53.641 54.000 -0.065 0.000 0.888 77 D CB 2.424 43.211 40.800 -0.021 0.000 1.310 77 D HN 0.768 nan 8.370 nan 0.000 0.474 78 E N -0.139 119.996 120.200 -0.110 0.000 2.392 78 E HA 0.409 4.759 4.350 -0.000 0.000 0.264 78 E C -0.024 176.393 176.600 -0.305 0.000 1.024 78 E CA -0.019 56.288 56.400 -0.155 0.000 0.903 78 E CB 0.724 30.377 29.700 -0.080 0.000 0.963 78 E HN 0.472 nan 8.360 nan 0.000 0.432 79 G N 3.389 111.975 108.800 -0.356 0.000 2.820 79 G HA2 0.499 4.459 3.960 -0.000 0.000 0.291 79 G HA3 0.499 4.459 3.960 -0.000 0.000 0.291 79 G C -2.410 172.415 174.900 -0.125 0.000 1.323 79 G CA -1.380 43.481 45.100 -0.398 0.000 1.055 79 G HN 0.604 nan 8.290 nan 0.000 0.520 80 P HA 0.365 nan 4.420 nan 0.000 0.276 80 P C -0.210 177.034 177.300 -0.094 0.000 1.253 80 P CA 0.093 63.150 63.100 -0.071 0.000 0.766 80 P CB 1.215 32.858 31.700 -0.095 0.000 0.845 81 A N 4.604 127.381 122.820 -0.071 0.000 2.351 81 A HA 0.435 4.755 4.320 -0.000 0.000 0.257 81 A C -0.149 177.398 177.584 -0.061 0.000 1.087 81 A CA -0.414 51.585 52.037 -0.064 0.000 0.798 81 A CB -0.084 18.887 19.000 -0.048 0.000 1.033 81 A HN 0.487 nan 8.150 nan 0.000 0.488 82 L N 2.205 123.395 121.223 -0.055 0.000 2.262 82 L HA 0.323 4.663 4.340 -0.000 0.000 0.288 82 L C 0.302 177.151 176.870 -0.035 0.000 1.035 82 L CA 0.237 55.048 54.840 -0.049 0.000 0.820 82 L CB 0.851 42.881 42.059 -0.048 0.000 1.204 82 L HN 0.608 nan 8.230 nan 0.000 0.424 83 K N 4.199 124.580 120.400 -0.032 0.000 2.218 83 K HA 0.617 4.937 4.320 -0.000 0.000 0.276 83 K C -0.347 176.241 176.600 -0.021 0.000 1.022 83 K CA -0.706 55.567 56.287 -0.024 0.000 0.946 83 K CB 0.906 33.393 32.500 -0.022 0.000 1.000 83 K HN 0.320 nan 8.250 nan 0.000 0.468 84 R N 1.189 121.679 120.500 -0.016 0.000 2.698 84 R HA 0.363 4.703 4.340 -0.000 0.000 0.275 84 R C -1.004 175.289 176.300 -0.011 0.000 1.001 84 R CA -0.985 55.107 56.100 -0.014 0.000 0.896 84 R CB 1.439 31.732 30.300 -0.012 0.000 1.218 84 R HN 0.308 nan 8.270 nan 0.000 0.462 85 V N 2.753 122.661 119.914 -0.009 0.000 2.546 85 V HA 0.336 4.456 4.120 -0.000 0.000 0.284 85 V C -0.170 175.921 176.094 -0.006 0.000 1.050 85 V CA -0.723 61.572 62.300 -0.008 0.000 0.981 85 V CB 1.365 33.184 31.823 -0.007 0.000 0.990 85 V HN 0.461 nan 8.190 nan 0.000 0.474 86 L N 8.179 129.399 121.223 -0.005 0.000 2.345 86 L HA 0.618 4.958 4.340 -0.000 0.000 0.274 86 L C -2.628 174.240 176.870 -0.004 0.000 0.999 86 L CA -2.235 52.603 54.840 -0.004 0.000 0.849 86 L CB 1.560 43.617 42.059 -0.004 0.000 1.220 86 L HN 0.386 nan 8.230 nan 0.000 0.422 87 P HA 0.160 nan 4.420 nan 0.000 0.258 87 P C -0.906 176.393 177.300 -0.002 0.000 1.187 87 P CA 0.117 63.215 63.100 -0.003 0.000 0.767 87 P CB 0.361 32.059 31.700 -0.003 0.000 0.770 88 R N 3.267 123.766 120.500 -0.002 0.000 2.668 88 R HA 0.696 5.036 4.340 -0.000 0.000 0.279 88 R C -0.250 176.049 176.300 -0.002 0.000 0.976 88 R CA -1.122 54.977 56.100 -0.002 0.000 0.978 88 R CB 0.679 30.978 30.300 -0.002 0.000 1.133 88 R HN 0.440 nan 8.270 nan 0.000 0.484 89 A N 2.578 125.397 122.820 -0.001 0.000 2.565 89 A HA 0.124 4.444 4.320 -0.000 0.000 0.237 89 A C -0.042 177.542 177.584 -0.001 0.000 1.053 89 A CA 0.456 52.492 52.037 -0.001 0.000 0.755 89 A CB -0.097 18.903 19.000 -0.001 0.000 0.980 89 A HN 0.836 nan 8.150 nan 0.000 0.506 90 R N 0.611 121.111 120.500 -0.001 0.000 3.532 90 R HA -0.186 4.154 4.340 -0.000 0.000 0.284 90 R C 0.923 177.222 176.300 -0.001 0.000 1.140 90 R CA 0.886 56.985 56.100 -0.001 0.000 0.768 90 R CB -2.224 28.075 30.300 -0.001 0.000 1.252 90 R HN 2.531 nan 8.270 nan 0.000 0.454 91 G N 0.456 109.255 108.800 -0.002 0.000 2.356 91 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.296 91 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.296 91 G C 0.740 175.639 174.900 -0.002 0.000 1.022 91 G CA 0.888 45.987 45.100 -0.002 0.000 0.961 91 G HN 0.568 nan 8.290 nan 0.000 0.510 92 R N 0.536 121.035 120.500 -0.002 0.000 2.066 92 R HA 0.439 4.779 4.340 -0.000 0.000 0.224 92 R C 1.629 177.928 176.300 -0.003 0.000 1.122 92 R CA 1.222 57.321 56.100 -0.002 0.000 0.974 92 R CB -0.200 30.099 30.300 -0.002 0.000 0.871 92 R HN 1.880 nan 8.270 nan 0.000 0.435 93 A N 1.904 124.723 122.820 -0.003 0.000 2.202 93 A HA -0.143 4.177 4.320 -0.000 0.000 0.597 93 A C -1.220 176.362 177.584 -0.004 0.000 0.318 93 A CA 0.793 52.828 52.037 -0.004 0.000 0.265 93 A CB -0.754 18.244 19.000 -0.004 0.000 3.467 93 A HN 0.483 nan 8.150 nan 0.000 0.477 94 D N 0.497 120.895 120.400 -0.004 0.000 2.450 94 D HA 0.719 5.359 4.640 -0.000 0.000 0.238 94 D C 0.440 176.737 176.300 -0.006 0.000 1.020 94 D CA 0.243 54.240 54.000 -0.005 0.000 1.010 94 D CB 1.380 42.178 40.800 -0.004 0.000 1.342 94 D HN 1.045 nan 8.370 nan 0.000 0.530 95 I N -0.811 119.755 120.570 -0.007 0.000 2.330 95 I HA 0.482 4.652 4.170 -0.000 0.000 0.286 95 I C -0.239 175.872 176.117 -0.009 0.000 1.025 95 I CA -0.710 60.584 61.300 -0.009 0.000 1.197 95 I CB 1.082 39.076 38.000 -0.010 0.000 1.358 95 I HN 0.148 nan 8.210 nan 0.000 0.467 96 I N 6.385 126.950 120.570 -0.009 0.000 2.472 96 I HA 0.270 4.439 4.170 -0.000 0.000 0.290 96 I C -0.091 176.019 176.117 -0.012 0.000 1.016 96 I CA -0.396 60.898 61.300 -0.009 0.000 1.348 96 I CB 0.677 38.673 38.000 -0.007 0.000 1.417 96 I HN 0.636 nan 8.210 nan 0.000 0.521 97 K N 7.751 128.143 120.400 -0.013 0.000 2.347 97 K HA 0.278 4.598 4.320 -0.000 0.000 0.262 97 K C -0.904 175.685 176.600 -0.019 0.000 1.052 97 K CA -0.868 55.408 56.287 -0.018 0.000 0.946 97 K CB 0.858 33.346 32.500 -0.019 0.000 1.220 97 K HN 0.359 nan 8.250 nan 0.000 0.450 98 K N 4.099 124.486 120.400 -0.021 0.000 2.237 98 K HA 0.088 4.407 4.320 -0.000 0.000 0.283 98 K C 0.525 177.106 176.600 -0.032 0.000 1.080 98 K CA 0.031 56.306 56.287 -0.021 0.000 0.965 98 K CB 0.125 32.612 32.500 -0.021 0.000 1.098 98 K HN 0.315 nan 8.250 nan 0.000 0.434 99 R N 0.596 121.077 120.500 -0.031 0.000 2.822 99 R HA 0.161 4.501 4.340 -0.000 0.000 0.277 99 R C 0.648 176.915 176.300 -0.055 0.000 1.102 99 R CA 0.095 56.169 56.100 -0.043 0.000 1.207 99 R CB 0.372 30.650 30.300 -0.037 0.000 1.139 99 R HN 0.398 nan 8.270 nan 0.000 0.557 100 T N -0.651 113.857 114.554 -0.076 0.000 2.923 100 T HA 0.394 4.744 4.350 -0.000 0.000 0.311 100 T C -1.137 173.481 174.700 -0.137 0.000 1.183 100 T CA -0.400 61.647 62.100 -0.088 0.000 1.020 100 T CB 1.356 70.184 68.868 -0.067 0.000 1.165 100 T HN 0.472 nan 8.240 nan 0.000 0.482 101 S N 1.580 117.199 115.700 -0.134 0.000 2.600 101 S HA 0.525 4.995 4.470 -0.000 0.000 0.300 101 S C -1.228 173.314 174.600 -0.097 0.000 1.087 101 S CA -0.694 57.411 58.200 -0.157 0.000 0.965 101 S CB 1.040 64.174 63.200 -0.108 0.000 1.089 101 S HN 0.768 nan 8.310 nan 0.000 0.496 102 H N 1.153 120.148 119.070 -0.124 0.000 2.632 102 H HA 0.380 4.936 4.556 -0.000 0.000 0.258 102 H C -0.706 174.496 175.328 -0.210 0.000 1.278 102 H CA -0.483 55.452 56.048 -0.187 0.000 1.352 102 H CB 0.292 29.931 29.762 -0.205 0.000 1.418 102 H HN 0.377 nan 8.280 nan 0.000 0.513 103 I N 3.383 123.917 120.570 -0.061 0.000 2.363 103 I HA 0.085 4.255 4.170 -0.000 0.000 0.292 103 I C 0.200 176.244 176.117 -0.123 0.000 1.075 103 I CA 0.084 61.331 61.300 -0.089 0.000 1.333 103 I CB 0.622 38.597 38.000 -0.042 0.000 1.415 103 I HN 0.420 nan 8.210 nan 0.000 0.502 104 T N 5.806 120.247 114.554 -0.188 0.000 2.859 104 T HA 0.610 4.960 4.350 -0.000 0.000 0.281 104 T C -0.234 174.499 174.700 0.054 0.000 1.005 104 T CA -0.550 61.472 62.100 -0.129 0.000 1.025 104 T CB 2.290 70.967 68.868 -0.319 0.000 0.977 104 T HN 0.238 nan 8.240 nan 0.000 0.458 105 V N 4.291 124.237 119.914 0.054 0.000 2.668 105 V HA 0.518 4.638 4.120 -0.000 0.000 0.304 105 V C -0.730 175.367 176.094 0.006 0.000 1.071 105 V CA -0.951 61.376 62.300 0.046 0.000 0.894 105 V CB 1.756 33.582 31.823 0.005 0.000 1.008 105 V HN 0.883 nan 8.190 nan 0.000 0.425 106 I N 3.147 123.701 120.570 -0.026 0.000 2.439 106 I HA 0.633 4.803 4.170 -0.000 0.000 0.283 106 I C -0.898 175.124 176.117 -0.157 0.000 1.023 106 I CA -0.667 60.583 61.300 -0.083 0.000 1.100 106 I CB 1.426 39.381 38.000 -0.074 0.000 1.238 106 I HN 0.278 nan 8.210 nan 0.000 0.445 107 L N 5.342 126.471 121.223 -0.155 0.000 2.482 107 L HA 0.874 5.214 4.340 -0.000 0.000 0.242 107 L C 0.853 177.599 176.870 -0.207 0.000 1.210 107 L CA 0.224 54.950 54.840 -0.190 0.000 0.819 107 L CB 0.993 42.986 42.059 -0.109 0.000 1.203 107 L HN 0.937 nan 8.230 nan 0.000 0.495 108 G N -0.849 107.844 108.800 -0.179 0.000 2.576 108 G HA2 0.426 4.386 3.960 -0.000 0.000 0.290 108 G HA3 0.426 4.386 3.960 -0.000 0.000 0.290 108 G C -1.578 173.473 174.900 0.252 0.000 1.442 108 G CA -0.642 44.446 45.100 -0.020 0.000 0.792 108 G HN 0.390 nan 8.290 nan 0.000 0.491 109 E N 0.192 120.536 120.200 0.240 0.000 2.283 109 E HA 0.251 4.601 4.350 -0.000 0.000 0.278 109 E C 0.463 177.177 176.600 0.191 0.000 1.027 109 E CA -0.674 55.843 56.400 0.194 0.000 0.843 109 E CB 2.320 32.071 29.700 0.084 0.000 1.062 109 E HN 0.376 nan 8.360 nan 0.000 0.401 110 K N 2.414 122.835 120.400 0.034 0.000 1.974 110 K HA -0.068 4.252 4.320 -0.000 0.000 0.211 110 K C 0.799 177.423 176.600 0.041 0.000 1.039 110 K CA 1.605 57.797 56.287 -0.158 0.000 0.947 110 K CB 0.089 32.538 32.500 -0.086 0.000 0.735 110 K HN 0.670 nan 8.250 nan 0.000 0.441 111 H N -3.903 115.107 119.070 -0.100 0.000 2.947 111 H HA 0.595 5.151 4.556 -0.000 0.000 0.290 111 H C -0.775 174.532 175.328 -0.035 0.000 1.430 111 H CA -0.892 55.117 56.048 -0.066 0.000 1.189 111 H CB 1.044 30.760 29.762 -0.077 0.000 1.875 111 H HN 0.249 nan 8.280 nan 0.000 0.568 112 G N -0.333 108.450 108.800 -0.029 0.000 3.411 112 G HA2 0.533 4.493 3.960 -0.000 0.000 0.298 112 G HA3 0.533 4.493 3.960 -0.000 0.000 0.298 112 G C -0.752 174.149 174.900 0.001 0.000 3.379 112 G CA 0.065 45.115 45.100 -0.084 0.000 0.608 112 G HN 0.785 nan 8.290 nan 0.000 0.292 113 K N 0.000 120.421 120.400 0.036 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.310 56.287 0.038 0.000 0.838 113 K CB 0.000 32.537 32.500 0.062 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543