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 1s0y_1_H DATA FIRST_RESID 2 DATA SEQUENCE PFIECHIATG LSVARKQQLI RDVIDVTNKS IGSDPKIINV LLVEHAEANM DATA SEQUENCE SISGRI 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.402 177.300 0.170 0.000 1.155 2 P CA 0.000 63.154 63.100 0.090 0.000 0.800 2 P CB 0.000 31.731 31.700 0.051 0.000 0.726 3 F N 3.895 123.846 119.950 0.000 0.000 2.513 3 F HA 0.566 5.093 4.527 0.000 0.000 0.358 3 F C -1.279 174.519 175.800 -0.002 0.000 1.118 3 F CA -1.551 56.448 58.000 -0.002 0.000 1.037 3 F CB 0.610 39.611 39.000 0.001 0.000 1.276 3 F HN 0.185 nan 8.300 nan 0.000 0.446 4 I N 4.830 125.289 120.570 -0.186 0.000 2.359 4 I HA 0.352 4.523 4.170 0.000 0.000 0.294 4 I C -0.432 175.429 176.117 -0.426 0.000 0.987 4 I CA -0.500 60.609 61.300 -0.318 0.000 1.225 4 I CB 1.739 39.670 38.000 -0.114 0.000 1.366 4 I HN 0.560 nan 8.210 nan 0.000 0.466 5 E N 6.046 125.955 120.200 -0.485 0.000 2.191 5 E HA 0.473 4.823 4.350 0.000 0.000 0.263 5 E C -1.674 174.748 176.600 -0.295 0.000 0.881 5 E CA -0.638 55.522 56.400 -0.399 0.000 0.757 5 E CB 1.380 30.803 29.700 -0.461 0.000 1.147 5 E HN 0.666 nan 8.360 nan 0.000 0.414 6 C N 4.823 123.963 119.300 -0.266 0.000 2.298 6 C HA 0.442 4.902 4.460 0.000 0.000 0.323 6 C C -0.435 174.424 174.990 -0.218 0.000 1.284 6 C CA -0.927 57.987 59.018 -0.174 0.000 1.577 6 C CB -0.101 27.587 27.740 -0.087 0.000 2.249 6 C HN 0.679 nan 8.230 nan 0.000 0.497 7 H N 4.090 123.199 119.070 0.065 0.000 2.556 7 H HA 0.591 5.147 4.556 0.000 0.000 0.310 7 H C -0.055 175.365 175.328 0.153 0.000 1.057 7 H CA 0.199 56.357 56.048 0.183 0.000 1.264 7 H CB 1.108 30.957 29.762 0.146 0.000 1.404 7 H HN 0.748 nan 8.280 nan 0.000 0.462 8 I N -0.639 120.081 120.570 0.249 0.000 3.042 8 I HA 0.736 4.906 4.170 0.000 0.000 0.310 8 I C 0.009 176.217 176.117 0.151 0.000 1.117 8 I CA -1.507 59.882 61.300 0.148 0.000 1.003 8 I CB 1.899 39.936 38.000 0.062 0.000 1.228 8 I HN 0.389 nan 8.210 nan 0.000 0.443 9 A N 2.022 124.903 122.820 0.101 0.000 2.445 9 A HA 0.404 4.724 4.320 0.000 0.000 0.242 9 A C 0.430 178.041 177.584 0.044 0.000 1.075 9 A CA 0.209 52.295 52.037 0.082 0.000 0.777 9 A CB 0.193 19.226 19.000 0.055 0.000 1.013 9 A HN 0.864 nan 8.150 nan 0.000 0.493 10 T N -0.129 114.444 114.554 0.031 0.000 2.899 10 T HA 0.498 4.848 4.350 0.000 0.000 0.295 10 T C 1.141 175.846 174.700 0.009 0.000 1.033 10 T CA 0.997 63.100 62.100 0.005 0.000 1.084 10 T CB 0.680 69.547 68.868 -0.003 0.000 0.979 10 T HN 2.074 nan 8.240 nan 0.000 0.532 11 G N 2.813 111.614 108.800 0.002 0.000 2.977 11 G HA2 -0.023 3.937 3.960 0.000 0.000 0.211 11 G HA3 -0.023 3.937 3.960 0.000 0.000 0.211 11 G C -0.090 174.810 174.900 0.001 0.000 0.994 11 G CA -0.402 44.700 45.100 0.004 0.000 0.795 11 G HN 0.764 nan 8.290 nan 0.000 0.518 12 L N 3.006 124.229 121.223 -0.000 0.000 2.371 12 L HA 0.540 4.880 4.340 0.000 0.000 0.272 12 L C 1.433 178.301 176.870 -0.004 0.000 1.124 12 L CA -0.296 54.543 54.840 -0.001 0.000 0.816 12 L CB 1.431 43.489 42.059 -0.002 0.000 1.129 12 L HN 0.395 nan 8.230 nan 0.000 0.448 13 S N 1.238 116.937 115.700 -0.003 0.000 2.576 13 S HA 0.011 4.481 4.470 0.000 0.000 0.272 13 S C 1.014 175.612 174.600 -0.005 0.000 1.352 13 S CA -0.375 57.823 58.200 -0.003 0.000 1.021 13 S CB 1.441 64.640 63.200 -0.002 0.000 0.887 13 S HN 0.527 nan 8.310 nan 0.000 0.542 14 V N 1.685 121.596 119.914 -0.005 0.000 2.490 14 V HA -0.067 4.053 4.120 0.000 0.000 0.250 14 V C 2.465 178.557 176.094 -0.005 0.000 1.061 14 V CA 2.338 64.634 62.300 -0.006 0.000 1.064 14 V CB -1.426 30.393 31.823 -0.006 0.000 0.670 14 V HN 1.046 nan 8.190 nan 0.000 0.461 15 A N 0.439 123.257 122.820 -0.003 0.000 1.902 15 A HA -0.206 4.114 4.320 0.000 0.000 0.217 15 A C 2.291 179.873 177.584 -0.002 0.000 1.181 15 A CA 1.947 53.983 52.037 -0.003 0.000 0.623 15 A CB -0.672 18.327 19.000 -0.002 0.000 0.818 15 A HN 0.559 nan 8.150 nan 0.000 0.443 16 R N 0.311 120.809 120.500 -0.002 0.000 2.115 16 R HA -0.013 4.328 4.340 0.000 0.000 0.230 16 R C 1.868 178.166 176.300 -0.003 0.000 1.111 16 R CA 1.802 57.901 56.100 -0.002 0.000 0.976 16 R CB -0.381 29.918 30.300 -0.002 0.000 0.870 16 R HN 0.570 nan 8.270 nan 0.000 0.445 17 K N -0.309 120.088 120.400 -0.005 0.000 2.155 17 K HA -0.078 4.242 4.320 0.000 0.000 0.203 17 K C 1.945 178.542 176.600 -0.005 0.000 1.052 17 K CA 0.938 57.221 56.287 -0.007 0.000 0.948 17 K CB 0.071 32.565 32.500 -0.010 0.000 0.728 17 K HN 0.166 nan 8.250 nan 0.000 0.448 18 Q N 0.752 120.550 119.800 -0.004 0.000 2.079 18 Q HA -0.197 4.144 4.340 0.000 0.000 0.200 18 Q C 2.129 178.129 176.000 -0.001 0.000 0.974 18 Q CA 1.455 57.257 55.803 -0.002 0.000 0.840 18 Q CB -0.180 28.557 28.738 -0.002 0.000 0.898 18 Q HN 0.257 nan 8.270 nan 0.000 0.430 19 Q N 0.809 120.608 119.800 -0.002 0.000 2.050 19 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 19 Q C 1.943 177.942 176.000 -0.001 0.000 0.980 19 Q CA 1.009 56.811 55.803 -0.001 0.000 0.840 19 Q CB -0.518 28.220 28.738 -0.001 0.000 0.898 19 Q HN 0.292 nan 8.270 nan 0.000 0.424 20 L N -0.007 121.214 121.223 -0.003 0.000 2.042 20 L HA -0.123 4.217 4.340 0.000 0.000 0.210 20 L C 2.046 178.914 176.870 -0.004 0.000 1.076 20 L CA 1.749 56.587 54.840 -0.004 0.000 0.749 20 L CB -0.678 41.377 42.059 -0.006 0.000 0.893 20 L HN 0.406 nan 8.230 nan 0.000 0.432 21 I N -0.571 119.997 120.570 -0.003 0.000 2.179 21 I HA -0.349 3.821 4.170 0.000 0.000 0.242 21 I C 3.023 179.141 176.117 0.003 0.000 1.088 21 I CA 1.540 62.840 61.300 0.000 0.000 1.357 21 I CB -0.668 37.334 38.000 0.003 0.000 1.051 21 I HN 0.363 nan 8.210 nan 0.000 0.409 22 R N 0.696 121.198 120.500 0.002 0.000 2.091 22 R HA -0.220 4.120 4.340 0.000 0.000 0.238 22 R C 1.761 178.063 176.300 0.003 0.000 1.136 22 R CA 2.203 58.304 56.100 0.003 0.000 0.959 22 R CB -1.676 28.625 30.300 0.002 0.000 0.856 22 R HN 0.397 nan 8.270 nan 0.000 0.437 23 D N 0.491 120.891 120.400 0.001 0.000 2.144 23 D HA -0.131 4.509 4.640 0.000 0.000 0.199 23 D C 2.148 178.447 176.300 -0.000 0.000 0.984 23 D CA 2.041 56.041 54.000 0.000 0.000 0.834 23 D CB -0.269 40.530 40.800 -0.001 0.000 0.955 23 D HN 0.451 nan 8.370 nan 0.000 0.465 24 V N -0.855 119.058 119.914 -0.001 0.000 2.453 24 V HA -0.154 3.966 4.120 0.000 0.000 0.247 24 V C 2.295 178.391 176.094 0.003 0.000 1.048 24 V CA 0.732 63.031 62.300 -0.002 0.000 1.049 24 V CB -0.534 31.285 31.823 -0.007 0.000 0.672 24 V HN -0.009 nan 8.190 nan 0.000 0.457 25 I N 1.977 122.552 120.570 0.007 0.000 2.099 25 I HA -0.251 3.919 4.170 0.000 0.000 0.239 25 I C 2.573 178.695 176.117 0.008 0.000 1.066 25 I CA 2.775 64.081 61.300 0.011 0.000 1.324 25 I CB -1.465 36.542 38.000 0.012 0.000 1.037 25 I HN 0.527 nan 8.210 nan 0.000 0.401 26 D N 0.758 121.161 120.400 0.006 0.000 2.133 26 D HA -0.180 4.460 4.640 0.000 0.000 0.195 26 D C 2.185 178.487 176.300 0.003 0.000 0.997 26 D CA 1.254 55.256 54.000 0.004 0.000 0.840 26 D CB -0.001 40.801 40.800 0.003 0.000 0.947 26 D HN 0.052 nan 8.370 nan 0.000 0.452 27 V N -0.352 119.563 119.914 0.002 0.000 2.809 27 V HA -0.128 3.993 4.120 0.000 0.000 0.256 27 V C 2.084 178.179 176.094 0.002 0.000 1.080 27 V CA 2.014 64.314 62.300 0.001 0.000 1.102 27 V CB -0.332 31.491 31.823 -0.001 0.000 0.705 27 V HN 0.378 nan 8.190 nan 0.000 0.475 28 T N -0.127 114.429 114.554 0.003 0.000 2.937 28 T HA -0.101 4.249 4.350 0.000 0.000 0.260 28 T C 1.712 176.416 174.700 0.007 0.000 1.051 28 T CA 1.450 63.553 62.100 0.005 0.000 1.141 28 T CB -0.283 68.589 68.868 0.008 0.000 0.879 28 T HN 0.587 nan 8.240 nan 0.000 0.459 29 N N 1.522 120.226 118.700 0.007 0.000 2.084 29 N HA -0.130 4.610 4.740 0.000 0.000 0.190 29 N C 2.078 177.591 175.510 0.005 0.000 1.030 29 N CA 2.145 55.199 53.050 0.007 0.000 0.849 29 N CB -0.332 38.158 38.487 0.007 0.000 1.012 29 N HN 0.370 nan 8.380 nan 0.000 0.423 30 K N 0.181 120.583 120.400 0.004 0.000 2.057 30 K HA -0.063 4.257 4.320 0.000 0.000 0.207 30 K C 2.367 178.968 176.600 0.003 0.000 1.049 30 K CA 1.867 58.155 56.287 0.003 0.000 0.931 30 K CB -1.535 30.966 32.500 0.002 0.000 0.714 30 K HN 0.575 nan 8.250 nan 0.000 0.440 31 S N 0.443 116.145 115.700 0.003 0.000 2.377 31 S HA -0.019 4.451 4.470 0.000 0.000 0.223 31 S C 1.904 176.506 174.600 0.003 0.000 1.030 31 S CA 1.227 59.429 58.200 0.002 0.000 0.970 31 S CB -0.359 62.842 63.200 0.001 0.000 0.830 31 S HN 0.852 nan 8.310 nan 0.000 0.473 32 I N -3.590 116.983 120.570 0.004 0.000 4.147 32 I HA 0.633 4.803 4.170 0.000 0.000 0.329 32 I C 1.267 177.388 176.117 0.006 0.000 1.424 32 I CA 0.040 61.343 61.300 0.005 0.000 1.127 32 I CB 0.234 38.238 38.000 0.006 0.000 1.128 32 I HN 0.386 nan 8.210 nan 0.000 0.417 33 G N 1.517 110.321 108.800 0.006 0.000 2.184 33 G HA2 -0.295 3.665 3.960 0.000 0.000 0.264 33 G HA3 -0.295 3.665 3.960 0.000 0.000 0.264 33 G C 0.353 175.257 174.900 0.008 0.000 0.975 33 G CA 0.436 45.540 45.100 0.006 0.000 0.642 33 G HN 0.501 nan 8.290 nan 0.000 0.536 34 S N 0.602 116.308 115.700 0.010 0.000 2.546 34 S HA 0.339 4.809 4.470 0.000 0.000 0.290 34 S C 0.310 174.917 174.600 0.011 0.000 1.290 34 S CA 0.358 58.566 58.200 0.012 0.000 1.069 34 S CB 1.126 64.335 63.200 0.016 0.000 0.846 34 S HN 0.547 nan 8.310 nan 0.000 0.495 35 D N 3.101 123.507 120.400 0.010 0.000 2.424 35 D HA 0.136 4.776 4.640 0.000 0.000 0.244 35 D C -1.035 175.271 176.300 0.011 0.000 1.134 35 D CA -1.642 52.364 54.000 0.009 0.000 0.881 35 D CB 0.809 41.614 40.800 0.007 0.000 1.191 35 D HN 0.156 nan 8.370 nan 0.000 0.445 36 P HA -0.207 nan 4.420 nan 0.000 0.220 36 P C 0.491 177.798 177.300 0.013 0.000 1.144 36 P CA 1.229 64.337 63.100 0.012 0.000 0.800 36 P CB 0.145 31.851 31.700 0.010 0.000 0.772 37 K N 0.007 120.412 120.400 0.009 0.000 2.442 37 K HA -0.040 4.280 4.320 0.000 0.000 0.198 37 K C 1.853 178.458 176.600 0.008 0.000 1.044 37 K CA 0.961 57.252 56.287 0.007 0.000 0.948 37 K CB -0.368 32.134 32.500 0.004 0.000 0.762 37 K HN 0.383 nan 8.250 nan 0.000 0.472 38 I N -2.612 117.966 120.570 0.013 0.000 4.009 38 I HA 0.273 4.443 4.170 0.000 0.000 0.331 38 I C -0.144 175.992 176.117 0.031 0.000 1.462 38 I CA -0.464 60.846 61.300 0.017 0.000 1.117 38 I CB 0.443 38.452 38.000 0.016 0.000 1.091 38 I HN -0.167 nan 8.210 nan 0.000 0.410 39 I N 2.699 123.289 120.570 0.033 0.000 2.359 39 I HA 0.381 4.551 4.170 0.000 0.000 0.294 39 I C -0.567 175.587 176.117 0.063 0.000 0.987 39 I CA -0.299 61.031 61.300 0.050 0.000 1.225 39 I CB 1.176 39.198 38.000 0.037 0.000 1.366 39 I HN 0.213 nan 8.210 nan 0.000 0.466 40 N N 5.534 124.302 118.700 0.114 0.000 2.238 40 N HA 0.613 5.353 4.740 0.000 0.000 0.302 40 N C -1.251 174.403 175.510 0.240 0.000 1.072 40 N CA -0.426 52.712 53.050 0.147 0.000 0.792 40 N CB 3.163 41.715 38.487 0.110 0.000 1.425 40 N HN 0.157 nan 8.380 nan 0.000 0.478 41 V N 2.070 122.094 119.914 0.184 0.000 2.760 41 V HA 0.471 4.591 4.120 0.000 0.000 0.309 41 V C -0.837 175.353 176.094 0.160 0.000 1.077 41 V CA -0.772 61.619 62.300 0.151 0.000 0.910 41 V CB 2.752 34.610 31.823 0.059 0.000 1.008 41 V HN 0.447 nan 8.190 nan 0.000 0.424 42 L N 5.203 126.509 121.223 0.138 0.000 2.409 42 L HA 0.656 4.996 4.340 0.000 0.000 0.272 42 L C -1.654 175.200 176.870 -0.027 0.000 0.980 42 L CA -0.532 54.368 54.840 0.101 0.000 0.826 42 L CB 1.754 43.954 42.059 0.234 0.000 1.268 42 L HN 0.566 nan 8.230 nan 0.000 0.407 43 L N 5.308 126.511 121.223 -0.034 0.000 2.287 43 L HA 0.593 4.933 4.340 0.000 0.000 0.287 43 L C -0.383 176.433 176.870 -0.091 0.000 1.022 43 L CA -0.276 54.522 54.840 -0.071 0.000 0.814 43 L CB 1.746 43.779 42.059 -0.043 0.000 1.217 43 L HN 0.393 nan 8.230 nan 0.000 0.420 44 V N 4.613 124.440 119.914 -0.145 0.000 2.531 44 V HA 0.549 4.669 4.120 0.000 0.000 0.301 44 V C -0.444 175.491 176.094 -0.265 0.000 1.034 44 V CA -0.363 61.831 62.300 -0.176 0.000 0.865 44 V CB 1.885 33.635 31.823 -0.122 0.000 0.995 44 V HN 0.840 nan 8.190 nan 0.000 0.424 45 E N 6.005 126.016 120.200 -0.315 0.000 2.283 45 E HA 0.595 4.945 4.350 0.000 0.000 0.271 45 E C -1.138 175.138 176.600 -0.541 0.000 1.031 45 E CA -0.688 55.544 56.400 -0.281 0.000 0.868 45 E CB 1.291 30.918 29.700 -0.122 0.000 1.094 45 E HN 0.769 nan 8.360 nan 0.000 0.401 46 H N -0.582 118.518 119.070 0.049 0.000 2.980 46 H HA 0.435 4.991 4.556 0.000 0.000 0.367 46 H C -0.775 174.568 175.328 0.025 0.000 1.206 46 H CA -0.918 55.154 56.048 0.041 0.000 1.126 46 H CB 1.720 31.511 29.762 0.047 0.000 1.838 46 H HN 0.625 nan 8.280 nan 0.000 0.552 47 A N 0.953 123.859 122.820 0.144 0.000 2.351 47 A HA 0.117 4.437 4.320 0.000 0.000 0.257 47 A C 1.314 178.944 177.584 0.077 0.000 1.087 47 A CA -0.360 51.725 52.037 0.080 0.000 0.798 47 A CB 0.458 19.491 19.000 0.055 0.000 1.033 47 A HN 0.752 nan 8.150 nan 0.000 0.488 48 E N 1.463 121.693 120.200 0.050 0.000 2.130 48 E HA -0.231 4.119 4.350 0.000 0.000 0.196 48 E C 2.068 178.682 176.600 0.022 0.000 0.998 48 E CA 1.657 58.079 56.400 0.036 0.000 0.806 48 E CB -0.387 29.328 29.700 0.025 0.000 0.738 48 E HN 0.784 nan 8.360 nan 0.000 0.459 49 A N 1.261 124.093 122.820 0.020 0.000 2.216 49 A HA -0.095 4.225 4.320 0.000 0.000 0.214 49 A C 1.428 179.013 177.584 0.002 0.000 1.160 49 A CA 0.702 52.744 52.037 0.009 0.000 0.725 49 A CB -0.145 18.861 19.000 0.010 0.000 0.784 49 A HN 0.070 nan 8.150 nan 0.000 0.472 50 N N -0.718 117.987 118.700 0.008 0.000 2.235 50 N HA 0.250 4.990 4.740 0.000 0.000 0.209 50 N C -0.421 175.046 175.510 -0.073 0.000 1.122 50 N CA 0.345 53.385 53.050 -0.017 0.000 0.845 50 N CB 0.326 38.825 38.487 0.020 0.000 1.004 50 N HN 0.485 nan 8.380 nan 0.000 0.499 51 M N -0.418 119.149 119.600 -0.055 0.000 2.393 51 M HA 0.281 4.761 4.480 0.000 0.000 0.299 51 M C -0.726 175.544 176.300 -0.051 0.000 1.103 51 M CA -0.500 54.751 55.300 -0.082 0.000 0.910 51 M CB 2.799 35.362 32.600 -0.062 0.000 1.659 51 M HN -0.262 nan 8.290 nan 0.000 0.445 52 S N 3.180 118.844 115.700 -0.059 0.000 2.779 52 S HA 0.695 5.165 4.470 0.000 0.000 0.293 52 S C -1.395 173.181 174.600 -0.039 0.000 1.150 52 S CA -0.570 57.606 58.200 -0.040 0.000 1.057 52 S CB 0.615 63.792 63.200 -0.039 0.000 1.021 52 S HN 0.524 nan 8.310 nan 0.000 0.485 53 I N 3.359 123.913 120.570 -0.027 0.000 2.437 53 I HA 0.458 4.628 4.170 0.000 0.000 0.298 53 I C 0.952 177.058 176.117 -0.018 0.000 0.984 53 I CA 0.200 61.486 61.300 -0.023 0.000 1.214 53 I CB 1.565 39.556 38.000 -0.015 0.000 1.365 53 I HN 0.771 nan 8.210 nan 0.000 0.469 54 S N 4.431 120.121 115.700 -0.018 0.000 3.549 54 S HA -0.191 4.279 4.470 0.000 0.000 0.366 54 S C 1.377 175.969 174.600 -0.014 0.000 1.012 54 S CA 0.909 59.101 58.200 -0.014 0.000 1.141 54 S CB -1.552 61.642 63.200 -0.011 0.000 0.910 54 S HN 1.482 nan 8.310 nan 0.000 0.471 55 G N 0.121 108.910 108.800 -0.018 0.000 2.196 55 G HA2 -0.378 3.582 3.960 0.000 0.000 0.268 55 G HA3 -0.378 3.582 3.960 0.000 0.000 0.268 55 G C 0.061 174.952 174.900 -0.015 0.000 0.975 55 G CA 0.791 45.882 45.100 -0.017 0.000 0.648 55 G HN 0.755 nan 8.290 nan 0.000 0.538 56 R N 0.027 120.519 120.500 -0.014 0.000 2.438 56 R HA 0.513 4.853 4.340 0.000 0.000 0.287 56 R C 0.674 176.966 176.300 -0.012 0.000 1.077 56 R CA -0.472 55.621 56.100 -0.011 0.000 1.034 56 R CB 0.718 31.012 30.300 -0.009 0.000 0.993 56 R HN 0.178 nan 8.270 nan 0.000 0.459 57 I N 0.000 120.564 120.570 -0.010 0.000 0.000 57 I HA 0.000 4.170 4.170 0.000 0.000 0.000 57 I CA 0.000 61.294 61.300 -0.010 0.000 0.000 57 I CB 0.000 37.995 38.000 -0.009 0.000 0.000 57 I HN 0.000 nan 8.210 nan 0.000 0.000