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 2hf1_1_A DATA FIRST_RESID 2 DATA SEQUENCE DAKFLEILVC PLCKGPLVFD KSKDELICKG DRLAFPIKDG IPXXLESEAR DATA SEQUENCE ELAPEEEVKL E 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.306 176.300 0.009 0.000 2.045 2 D CA 0.000 54.004 54.000 0.007 0.000 0.868 2 D CB 0.000 40.806 40.800 0.010 0.000 0.688 3 A N 1.065 123.892 122.820 0.013 0.000 2.454 3 A HA 0.630 4.950 4.320 -0.000 0.000 0.260 3 A C 0.470 178.073 177.584 0.032 0.000 1.106 3 A CA 0.488 52.535 52.037 0.016 0.000 0.780 3 A CB -0.192 18.819 19.000 0.019 0.000 1.044 3 A HN 0.924 nan 8.150 nan 0.000 0.498 4 K N 1.413 121.833 120.400 0.033 0.000 2.466 4 K HA 0.613 4.933 4.320 -0.000 0.000 0.260 4 K C -1.527 175.126 176.600 0.089 0.000 1.011 4 K CA -0.751 55.577 56.287 0.068 0.000 0.871 4 K CB 1.343 33.874 32.500 0.052 0.000 1.404 4 K HN 0.338 nan 8.250 nan 0.000 0.450 5 F N 2.290 122.235 119.950 -0.008 0.000 2.350 5 F HA 0.410 4.937 4.527 -0.000 0.000 0.365 5 F C -1.193 174.600 175.800 -0.013 0.000 1.122 5 F CA -0.666 57.329 58.000 -0.009 0.000 1.139 5 F CB 0.403 39.398 39.000 -0.007 0.000 1.220 5 F HN 0.286 nan 8.300 nan 0.000 0.499 6 L N 6.570 127.642 121.223 -0.251 0.000 2.406 6 L HA 0.467 4.807 4.340 -0.000 0.000 0.272 6 L C -1.278 175.416 176.870 -0.294 0.000 0.980 6 L CA -0.643 54.110 54.840 -0.146 0.000 0.831 6 L CB 2.101 44.109 42.059 -0.086 0.000 1.253 6 L HN 0.569 nan 8.230 nan 0.000 0.406 7 E N 3.740 123.837 120.200 -0.170 0.000 2.275 7 E HA 0.454 4.804 4.350 -0.000 0.000 0.270 7 E C -0.922 175.640 176.600 -0.063 0.000 0.882 7 E CA -0.832 55.472 56.400 -0.161 0.000 0.758 7 E CB 2.988 32.585 29.700 -0.171 0.000 1.195 7 E HN 0.505 nan 8.360 nan 0.000 0.419 8 I N 3.616 124.142 120.570 -0.072 0.000 2.648 8 I HA 0.044 4.214 4.170 -0.000 0.000 0.284 8 I C -0.538 175.548 176.117 -0.052 0.000 1.153 8 I CA -0.456 60.812 61.300 -0.053 0.000 1.426 8 I CB 0.451 38.418 38.000 -0.055 0.000 1.381 8 I HN 0.651 nan 8.210 nan 0.000 0.571 9 L N 9.008 130.207 121.223 -0.041 0.000 2.449 9 L HA 0.297 4.637 4.340 -0.000 0.000 0.255 9 L C -0.513 176.320 176.870 -0.061 0.000 1.167 9 L CA -0.516 54.296 54.840 -0.047 0.000 1.090 9 L CB -0.129 41.916 42.059 -0.023 0.000 1.385 9 L HN 0.443 nan 8.230 nan 0.000 0.411 10 V N -1.477 118.381 119.914 -0.094 0.000 3.040 10 V HA 0.416 4.535 4.120 -0.000 0.000 0.312 10 V C 0.141 176.130 176.094 -0.175 0.000 1.115 10 V CA -1.330 60.912 62.300 -0.096 0.000 0.998 10 V CB 1.722 33.505 31.823 -0.066 0.000 1.042 10 V HN 0.513 nan 8.190 nan 0.000 0.433 11 C N 5.669 124.874 119.300 -0.158 0.000 2.634 11 C HA 0.320 4.780 4.460 -0.000 0.000 0.418 11 C C 0.031 174.908 174.990 -0.190 0.000 1.373 11 C CA -0.164 58.712 59.018 -0.236 0.000 1.756 11 C CB 0.317 28.030 27.740 -0.045 0.000 2.589 11 C HN 0.921 nan 8.230 nan 0.000 0.602 12 P HA -0.106 nan 4.420 nan 0.000 0.228 12 P C 1.179 178.474 177.300 -0.008 0.000 1.151 12 P CA 1.458 64.492 63.100 -0.110 0.000 0.770 12 P CB 0.172 31.822 31.700 -0.084 0.000 0.786 13 L N -0.190 121.051 121.223 0.031 0.000 2.296 13 L HA 0.040 4.380 4.340 -0.000 0.000 0.193 13 L C 2.875 179.762 176.870 0.028 0.000 1.123 13 L CA 1.216 56.088 54.840 0.053 0.000 0.805 13 L CB -0.930 41.188 42.059 0.097 0.000 1.004 13 L HN 0.027 nan 8.230 nan 0.000 0.478 14 C N -1.877 117.441 119.300 0.031 0.000 2.618 14 C HA 0.245 4.705 4.460 -0.000 0.000 0.264 14 C C 1.282 176.274 174.990 0.003 0.000 1.334 14 C CA -0.604 58.426 59.018 0.019 0.000 1.731 14 C CB -0.428 27.329 27.740 0.029 0.000 1.852 14 C HN 0.573 nan 8.230 nan 0.000 0.566 15 K N 0.396 120.789 120.400 -0.012 0.000 3.281 15 K HA -0.099 4.220 4.320 -0.000 0.000 0.295 15 K C 0.503 177.091 176.600 -0.020 0.000 1.233 15 K CA 0.988 57.260 56.287 -0.025 0.000 0.866 15 K CB -1.964 30.524 32.500 -0.019 0.000 1.265 15 K HN 0.882 nan 8.250 nan 0.000 0.482 16 G N 0.572 109.365 108.800 -0.010 0.000 2.528 16 G HA2 0.559 4.519 3.960 -0.000 0.000 0.289 16 G HA3 0.559 4.519 3.960 -0.000 0.000 0.289 16 G C -2.405 172.491 174.900 -0.007 0.000 1.192 16 G CA -1.223 43.876 45.100 -0.002 0.000 0.921 16 G HN 0.004 nan 8.290 nan 0.000 0.512 17 P HA 0.232 nan 4.420 nan 0.000 0.272 17 P C -0.636 176.677 177.300 0.022 0.000 1.230 17 P CA -0.111 62.993 63.100 0.007 0.000 0.788 17 P CB 1.262 32.970 31.700 0.013 0.000 0.949 18 L N 0.814 122.055 121.223 0.030 0.000 2.334 18 L HA 0.483 4.823 4.340 -0.000 0.000 0.273 18 L C 0.010 176.934 176.870 0.090 0.000 1.013 18 L CA -1.334 53.544 54.840 0.063 0.000 0.816 18 L CB 1.989 44.082 42.059 0.058 0.000 1.278 18 L HN 0.076 nan 8.230 nan 0.000 0.431 19 V N 2.022 121.999 119.914 0.105 0.000 2.394 19 V HA 0.238 4.358 4.120 -0.000 0.000 0.282 19 V C -0.355 175.835 176.094 0.159 0.000 1.031 19 V CA -0.412 61.956 62.300 0.112 0.000 0.881 19 V CB 1.335 33.200 31.823 0.070 0.000 0.982 19 V HN 0.455 nan 8.190 nan 0.000 0.451 20 F N 4.625 124.593 119.950 0.030 0.000 2.445 20 F HA 0.343 4.870 4.527 -0.000 0.000 0.359 20 F C 0.375 176.190 175.800 0.026 0.000 1.101 20 F CA -0.105 57.913 58.000 0.030 0.000 1.177 20 F CB 0.671 39.685 39.000 0.023 0.000 1.110 20 F HN 0.515 nan 8.300 nan 0.000 0.522 21 D N 6.924 126.953 120.400 -0.619 0.000 2.427 21 D HA 0.089 4.729 4.640 -0.000 0.000 0.226 21 D C 0.746 176.475 176.300 -0.951 0.000 1.076 21 D CA -0.226 53.432 54.000 -0.571 0.000 0.849 21 D CB 1.425 42.068 40.800 -0.262 0.000 1.052 21 D HN 0.769 nan 8.370 nan 0.000 0.515 22 K N 1.983 121.837 120.400 -0.910 0.000 2.057 22 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 22 K C 1.691 178.128 176.600 -0.271 0.000 1.049 22 K CA 1.633 57.551 56.287 -0.614 0.000 0.931 22 K CB 0.136 32.513 32.500 -0.205 0.000 0.714 22 K HN 0.388 nan 8.250 nan 0.000 0.440 23 S N 0.381 115.960 115.700 -0.201 0.000 2.382 23 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 23 S C 1.558 176.100 174.600 -0.097 0.000 1.027 23 S CA 1.089 59.222 58.200 -0.111 0.000 0.991 23 S CB -0.085 63.063 63.200 -0.086 0.000 0.823 23 S HN 0.314 nan 8.310 nan 0.000 0.469 24 K N 1.458 121.782 120.400 -0.127 0.000 2.358 24 K HA 0.083 4.402 4.320 -0.000 0.000 0.200 24 K C -0.528 176.031 176.600 -0.068 0.000 1.030 24 K CA 0.487 56.725 56.287 -0.082 0.000 1.097 24 K CB 0.096 32.552 32.500 -0.072 0.000 0.862 24 K HN 0.591 nan 8.250 nan 0.000 0.534 25 D N 1.319 121.652 120.400 -0.111 0.000 2.802 25 D HA -0.225 4.415 4.640 -0.000 0.000 0.229 25 D C -0.934 175.392 176.300 0.042 0.000 1.203 25 D CA 1.045 55.037 54.000 -0.014 0.000 0.712 25 D CB -1.283 39.559 40.800 0.069 0.000 0.973 25 D HN 0.360 nan 8.370 nan 0.000 0.407 26 E N -0.429 119.764 120.200 -0.012 0.000 2.416 26 E HA 0.664 5.014 4.350 -0.000 0.000 0.273 26 E C -0.296 176.383 176.600 0.131 0.000 0.935 26 E CA -1.117 55.327 56.400 0.072 0.000 0.784 26 E CB 1.799 31.513 29.700 0.024 0.000 1.301 26 E HN 0.145 nan 8.360 nan 0.000 0.454 27 L N 2.621 123.970 121.223 0.209 0.000 2.319 27 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 27 L C -0.637 176.386 176.870 0.255 0.000 1.005 27 L CA -0.546 54.436 54.840 0.235 0.000 0.828 27 L CB 0.864 43.056 42.059 0.222 0.000 1.227 27 L HN 0.346 nan 8.230 nan 0.000 0.415 28 I N 2.428 123.104 120.570 0.176 0.000 2.392 28 I HA 0.224 4.394 4.170 -0.000 0.000 0.295 28 I C -0.046 176.171 176.117 0.166 0.000 0.985 28 I CA -0.429 60.967 61.300 0.160 0.000 1.221 28 I CB 1.980 40.025 38.000 0.075 0.000 1.366 28 I HN 0.587 nan 8.210 nan 0.000 0.467 29 C N 7.228 126.648 119.300 0.201 0.000 2.223 29 C HA 0.273 4.733 4.460 -0.000 0.000 0.324 29 C C 1.519 176.569 174.990 0.100 0.000 1.196 29 C CA -0.680 58.434 59.018 0.160 0.000 1.628 29 C CB 0.049 27.927 27.740 0.230 0.000 2.229 29 C HN 0.950 nan 8.230 nan 0.000 0.486 30 K N 4.341 124.782 120.400 0.070 0.000 2.009 30 K HA 0.005 4.325 4.320 -0.000 0.000 0.210 30 K C 2.035 178.660 176.600 0.042 0.000 1.049 30 K CA 2.440 58.755 56.287 0.047 0.000 0.929 30 K CB -0.725 31.797 32.500 0.037 0.000 0.714 30 K HN 0.862 nan 8.250 nan 0.000 0.440 31 G N -0.147 108.679 108.800 0.044 0.000 2.462 31 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 31 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 31 G C 0.966 175.890 174.900 0.040 0.000 1.121 31 G CA 1.235 46.358 45.100 0.037 0.000 0.758 31 G HN 0.382 nan 8.290 nan 0.000 0.559 32 D N -0.628 119.806 120.400 0.057 0.000 2.407 32 D HA 0.209 4.849 4.640 -0.000 0.000 0.208 32 D C 1.643 177.965 176.300 0.037 0.000 1.083 32 D CA 0.819 54.852 54.000 0.055 0.000 0.844 32 D CB 0.194 41.048 40.800 0.090 0.000 0.967 32 D HN 0.322 nan 8.370 nan 0.000 0.506 33 R N 0.397 120.918 120.500 0.035 0.000 3.264 33 R HA -0.186 4.154 4.340 -0.000 0.000 0.251 33 R C -0.358 175.935 176.300 -0.012 0.000 0.971 33 R CA 0.973 57.080 56.100 0.012 0.000 0.658 33 R CB -3.069 27.232 30.300 0.002 0.000 1.095 33 R HN 0.339 nan 8.270 nan 0.000 0.443 34 L N -0.966 120.253 121.223 -0.005 0.000 2.370 34 L HA 0.922 5.262 4.340 -0.000 0.000 0.266 34 L C 0.522 177.323 176.870 -0.114 0.000 1.002 34 L CA -0.830 53.942 54.840 -0.114 0.000 0.818 34 L CB 2.594 44.550 42.059 -0.172 0.000 1.325 34 L HN 0.573 nan 8.230 nan 0.000 0.418 35 A N 2.236 124.914 122.820 -0.237 0.000 2.319 35 A HA 0.793 5.112 4.320 -0.000 0.000 0.310 35 A C -1.231 176.186 177.584 -0.279 0.000 1.152 35 A CA -0.306 51.656 52.037 -0.124 0.000 0.783 35 A CB 0.482 19.442 19.000 -0.067 0.000 1.184 35 A HN 0.443 nan 8.150 nan 0.000 0.474 36 F N 3.848 123.814 119.950 0.028 0.000 2.399 36 F HA 0.522 5.049 4.527 -0.000 0.000 0.334 36 F C -1.727 174.097 175.800 0.039 0.000 1.097 36 F CA -2.129 55.892 58.000 0.035 0.000 1.076 36 F CB 1.615 40.641 39.000 0.044 0.000 1.162 36 F HN 0.367 nan 8.300 nan 0.000 0.495 37 P HA 0.351 nan 4.420 nan 0.000 0.279 37 P C -0.762 176.616 177.300 0.131 0.000 1.252 37 P CA -0.205 62.963 63.100 0.113 0.000 0.811 37 P CB 1.738 33.476 31.700 0.063 0.000 1.035 38 I N 1.926 122.560 120.570 0.106 0.000 2.382 38 I HA 0.317 4.486 4.170 -0.000 0.000 0.285 38 I C 0.465 176.616 176.117 0.055 0.000 1.007 38 I CA -0.516 60.841 61.300 0.095 0.000 1.142 38 I CB 1.213 39.293 38.000 0.133 0.000 1.289 38 I HN 0.085 nan 8.210 nan 0.000 0.453 39 K N 3.672 124.089 120.400 0.029 0.000 2.274 39 K HA 0.468 4.788 4.320 -0.000 0.000 0.262 39 K C 0.333 176.919 176.600 -0.022 0.000 0.961 39 K CA -0.059 56.233 56.287 0.007 0.000 0.833 39 K CB 1.547 34.051 32.500 0.008 0.000 1.102 39 K HN 0.770 nan 8.250 nan 0.000 0.436 40 D N 1.806 122.195 120.400 -0.019 0.000 2.751 40 D HA -0.161 4.479 4.640 -0.000 0.000 0.233 40 D C 0.812 177.081 176.300 -0.051 0.000 1.149 40 D CA 1.203 55.182 54.000 -0.036 0.000 0.682 40 D CB -2.094 38.675 40.800 -0.053 0.000 1.068 40 D HN 1.055 nan 8.370 nan 0.000 0.429 41 G N -1.753 107.031 108.800 -0.027 0.000 2.155 41 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.257 41 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.257 41 G C 0.334 175.196 174.900 -0.064 0.000 0.983 41 G CA 0.497 45.578 45.100 -0.032 0.000 0.676 41 G HN 1.586 nan 8.290 nan 0.000 0.528 42 I N 1.225 121.747 120.570 -0.080 0.000 2.382 42 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 42 I C -1.932 174.175 176.117 -0.016 0.000 1.002 42 I CA -2.417 58.807 61.300 -0.126 0.000 1.135 42 I CB 1.989 39.812 38.000 -0.296 0.000 1.288 42 I HN -0.137 nan 8.210 nan 0.000 0.448 47 E N 1.135 121.493 120.200 0.264 0.000 2.097 47 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 47 E C 1.677 178.346 176.600 0.115 0.000 1.000 47 E CA 2.199 58.745 56.400 0.243 0.000 0.804 47 E CB 0.257 30.045 29.700 0.147 0.000 0.740 47 E HN 0.728 nan 8.360 nan 0.000 0.454 48 S N 0.168 115.922 115.700 0.090 0.000 2.419 48 S HA -0.157 4.312 4.470 -0.000 0.000 0.235 48 S C 1.631 176.247 174.600 0.026 0.000 1.019 48 S CA 1.119 59.346 58.200 0.045 0.000 0.982 48 S CB -0.150 63.077 63.200 0.046 0.000 0.789 48 S HN 0.282 nan 8.310 nan 0.000 0.490 49 E N 1.593 121.827 120.200 0.057 0.000 2.385 49 E HA 0.314 4.664 4.350 -0.000 0.000 0.194 49 E C 0.943 177.493 176.600 -0.083 0.000 1.013 49 E CA 0.477 56.897 56.400 0.032 0.000 0.866 49 E CB -0.132 29.637 29.700 0.115 0.000 0.832 49 E HN 0.693 nan 8.360 nan 0.000 0.500 50 A N 2.377 125.055 122.820 -0.237 0.000 2.407 50 A HA 0.268 4.588 4.320 -0.000 0.000 0.248 50 A C 0.412 177.804 177.584 -0.320 0.000 1.082 50 A CA -0.199 51.488 52.037 -0.584 0.000 0.785 50 A CB 0.116 18.465 19.000 -1.085 0.000 1.020 50 A HN 0.160 nan 8.150 nan 0.000 0.489 51 R N 1.820 122.140 120.500 -0.300 0.000 2.637 51 R HA 0.566 4.906 4.340 -0.000 0.000 0.291 51 R C -0.932 175.271 176.300 -0.162 0.000 0.963 51 R CA -0.661 55.337 56.100 -0.172 0.000 0.901 51 R CB 1.440 31.669 30.300 -0.119 0.000 1.160 51 R HN 0.680 nan 8.270 nan 0.000 0.457 52 E N 2.659 122.794 120.200 -0.107 0.000 2.383 52 E HA 0.111 4.461 4.350 -0.000 0.000 0.264 52 E C -0.257 176.304 176.600 -0.064 0.000 1.050 52 E CA -0.437 55.914 56.400 -0.080 0.000 0.896 52 E CB 0.955 30.623 29.700 -0.054 0.000 0.982 52 E HN 0.355 nan 8.360 nan 0.000 0.424 53 L N 1.904 123.097 121.223 -0.050 0.000 2.417 53 L HA 0.281 4.621 4.340 -0.000 0.000 0.268 53 L C 0.488 177.341 176.870 -0.029 0.000 1.158 53 L CA -0.491 54.326 54.840 -0.037 0.000 0.819 53 L CB 0.681 42.724 42.059 -0.026 0.000 1.112 53 L HN 0.573 nan 8.230 nan 0.000 0.458 54 A N 3.666 126.470 122.820 -0.026 0.000 2.287 54 A HA 0.490 4.810 4.320 -0.000 0.000 0.273 54 A C -1.741 175.833 177.584 -0.017 0.000 1.091 54 A CA -1.266 50.759 52.037 -0.021 0.000 0.817 54 A CB 0.099 19.087 19.000 -0.021 0.000 1.069 54 A HN 0.619 nan 8.150 nan 0.000 0.492 55 P HA -0.096 nan 4.420 nan 0.000 0.229 55 P C 0.851 178.144 177.300 -0.011 0.000 1.160 55 P CA 1.226 64.320 63.100 -0.011 0.000 0.777 55 P CB 0.031 31.725 31.700 -0.009 0.000 0.814 56 E N 0.608 120.801 120.200 -0.012 0.000 2.418 56 E HA -0.132 4.218 4.350 -0.000 0.000 0.197 56 E C 1.226 177.818 176.600 -0.014 0.000 1.026 56 E CA 0.808 57.201 56.400 -0.012 0.000 0.862 56 E CB -0.482 29.210 29.700 -0.013 0.000 0.799 56 E HN 0.363 nan 8.360 nan 0.000 0.518 57 E N 0.922 121.113 120.200 -0.016 0.000 2.307 57 E HA -0.000 4.350 4.350 -0.000 0.000 0.195 57 E C 1.620 178.212 176.600 -0.013 0.000 0.975 57 E CA 0.050 56.440 56.400 -0.017 0.000 0.878 57 E CB 0.218 29.905 29.700 -0.022 0.000 0.845 57 E HN 0.290 nan 8.360 nan 0.000 0.488 58 E N 0.910 121.104 120.200 -0.010 0.000 2.268 58 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 58 E C 2.303 178.900 176.600 -0.005 0.000 0.995 58 E CA 1.062 57.459 56.400 -0.006 0.000 0.836 58 E CB 0.036 29.733 29.700 -0.004 0.000 0.763 58 E HN 0.178 nan 8.360 nan 0.000 0.491 59 V N 0.709 120.619 119.914 -0.007 0.000 2.332 59 V HA -0.315 3.804 4.120 -0.000 0.000 0.248 59 V C 2.140 178.231 176.094 -0.006 0.000 1.055 59 V CA 2.265 64.561 62.300 -0.006 0.000 1.038 59 V CB -0.784 31.034 31.823 -0.007 0.000 0.651 59 V HN 0.245 nan 8.190 nan 0.000 0.450 60 K N 0.768 121.163 120.400 -0.008 0.000 2.365 60 K HA 0.113 4.433 4.320 -0.000 0.000 0.199 60 K C 1.798 178.395 176.600 -0.005 0.000 1.045 60 K CA 1.509 57.791 56.287 -0.009 0.000 0.962 60 K CB -0.394 32.097 32.500 -0.015 0.000 0.759 60 K HN 0.546 nan 8.250 nan 0.000 0.469 61 L N 0.797 122.019 121.223 -0.003 0.000 2.592 61 L HA 0.224 4.564 4.340 -0.000 0.000 0.227 61 L C -0.387 176.486 176.870 0.005 0.000 1.127 61 L CA -0.108 54.733 54.840 0.003 0.000 0.884 61 L CB -0.585 41.477 42.059 0.006 0.000 1.065 61 L HN 0.283 nan 8.230 nan 0.000 0.457 62 E N 0.000 120.201 120.200 0.002 0.000 2.725 62 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 62 E CA 0.000 56.401 56.400 0.002 0.000 0.976 62 E CB 0.000 29.703 29.700 0.004 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440