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 3ej7_1_J DATA FIRST_RESID 1 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.408 177.300 0.180 0.000 1.155 1 P CA 0.000 63.158 63.100 0.097 0.000 0.800 1 P CB 0.000 31.738 31.700 0.062 0.000 0.726 2 F N 1.673 121.622 119.950 -0.002 0.000 2.460 2 F HA 0.602 5.129 4.527 0.000 0.000 0.341 2 F C -1.119 174.677 175.800 -0.007 0.000 1.130 2 F CA -1.618 56.380 58.000 -0.005 0.000 0.962 2 F CB 0.667 39.666 39.000 -0.001 0.000 1.171 2 F HN 0.120 nan 8.300 nan 0.000 0.436 3 I N 5.302 125.800 120.570 -0.119 0.000 2.328 3 I HA 0.285 4.455 4.170 0.000 0.000 0.287 3 I C -0.353 175.475 176.117 -0.483 0.000 1.012 3 I CA -0.244 60.886 61.300 -0.282 0.000 1.195 3 I CB 1.427 39.366 38.000 -0.101 0.000 1.350 3 I HN 0.554 nan 8.210 nan 0.000 0.464 4 E N 6.015 125.824 120.200 -0.651 0.000 2.133 4 E HA 0.519 4.869 4.350 0.000 0.000 0.274 4 E C -1.542 174.815 176.600 -0.406 0.000 0.930 4 E CA -0.565 55.484 56.400 -0.585 0.000 0.770 4 E CB 1.069 30.353 29.700 -0.694 0.000 1.104 4 E HN 0.645 nan 8.360 nan 0.000 0.403 5 C N 5.096 124.174 119.300 -0.369 0.000 2.319 5 C HA 0.424 4.884 4.460 0.000 0.000 0.323 5 C C -0.691 174.128 174.990 -0.286 0.000 1.277 5 C CA -0.869 58.003 59.018 -0.244 0.000 1.517 5 C CB 0.119 27.785 27.740 -0.124 0.000 2.206 5 C HN 0.703 nan 8.230 nan 0.000 0.486 6 H N 4.090 123.187 119.070 0.046 0.000 2.541 6 H HA 0.617 5.173 4.556 0.000 0.000 0.316 6 H C -0.123 175.280 175.328 0.126 0.000 1.043 6 H CA 0.112 56.249 56.048 0.149 0.000 1.232 6 H CB 1.268 31.109 29.762 0.132 0.000 1.406 6 H HN 0.757 nan 8.280 nan 0.000 0.469 7 I N -0.626 120.079 120.570 0.224 0.000 3.145 7 I HA 0.778 4.948 4.170 0.000 0.000 0.313 7 I C -0.051 176.152 176.117 0.144 0.000 1.122 7 I CA -1.507 59.874 61.300 0.135 0.000 0.987 7 I CB 1.850 39.883 38.000 0.056 0.000 1.236 7 I HN 0.398 nan 8.210 nan 0.000 0.453 8 A N 1.754 124.631 122.820 0.095 0.000 2.407 8 A HA 0.430 4.750 4.320 0.000 0.000 0.248 8 A C 0.409 178.018 177.584 0.042 0.000 1.082 8 A CA 0.036 52.120 52.037 0.079 0.000 0.785 8 A CB 0.249 19.282 19.000 0.055 0.000 1.020 8 A HN 0.837 nan 8.150 nan 0.000 0.489 9 T N -0.079 114.494 114.554 0.031 0.000 2.855 9 T HA 0.452 4.803 4.350 0.000 0.000 0.314 9 T C 1.344 176.050 174.700 0.010 0.000 1.077 9 T CA 1.459 63.563 62.100 0.007 0.000 1.095 9 T CB 0.393 69.263 68.868 0.002 0.000 0.987 9 T HN 2.073 nan 8.240 nan 0.000 0.546 10 G N 2.230 111.032 108.800 0.003 0.000 2.551 10 G HA2 -0.075 3.885 3.960 0.000 0.000 0.186 10 G HA3 -0.075 3.885 3.960 0.000 0.000 0.186 10 G C -0.007 174.894 174.900 0.002 0.000 1.002 10 G CA -0.234 44.869 45.100 0.005 0.000 0.723 10 G HN 0.755 nan 8.290 nan 0.000 0.481 11 L N 2.681 123.904 121.223 0.001 0.000 2.418 11 L HA 0.567 4.908 4.340 0.000 0.000 0.265 11 L C 1.521 178.389 176.870 -0.003 0.000 1.143 11 L CA -0.106 54.734 54.840 -0.001 0.000 0.809 11 L CB 1.140 43.198 42.059 -0.001 0.000 1.124 11 L HN 0.412 nan 8.230 nan 0.000 0.456 12 S N 0.844 116.543 115.700 -0.002 0.000 2.589 12 S HA 0.044 4.514 4.470 0.000 0.000 0.265 12 S C 0.967 175.565 174.600 -0.004 0.000 1.342 12 S CA -0.352 57.847 58.200 -0.003 0.000 1.005 12 S CB 1.487 64.686 63.200 -0.002 0.000 0.909 12 S HN 0.495 nan 8.310 nan 0.000 0.555 13 V N 1.978 121.890 119.914 -0.004 0.000 2.295 13 V HA -0.098 4.022 4.120 0.000 0.000 0.246 13 V C 2.725 178.817 176.094 -0.004 0.000 1.049 13 V CA 2.594 64.891 62.300 -0.005 0.000 1.024 13 V CB -1.529 30.291 31.823 -0.004 0.000 0.648 13 V HN 1.074 nan 8.190 nan 0.000 0.447 14 A N 0.277 123.095 122.820 -0.003 0.000 1.892 14 A HA -0.318 4.002 4.320 0.000 0.000 0.218 14 A C 2.296 179.878 177.584 -0.002 0.000 1.188 14 A CA 2.511 54.546 52.037 -0.002 0.000 0.631 14 A CB -0.777 18.222 19.000 -0.002 0.000 0.822 14 A HN 0.581 nan 8.150 nan 0.000 0.447 15 R N 0.074 120.573 120.500 -0.002 0.000 2.092 15 R HA -0.053 4.287 4.340 0.000 0.000 0.231 15 R C 2.040 178.338 176.300 -0.003 0.000 1.119 15 R CA 1.997 58.095 56.100 -0.002 0.000 0.970 15 R CB -0.371 29.928 30.300 -0.002 0.000 0.864 15 R HN 0.613 nan 8.270 nan 0.000 0.440 16 K N -0.133 120.264 120.400 -0.005 0.000 2.057 16 K HA -0.155 4.165 4.320 0.000 0.000 0.207 16 K C 2.209 178.806 176.600 -0.005 0.000 1.049 16 K CA 1.787 58.070 56.287 -0.007 0.000 0.931 16 K CB -0.102 32.392 32.500 -0.009 0.000 0.714 16 K HN 0.325 nan 8.250 nan 0.000 0.440 17 Q N 0.440 120.237 119.800 -0.004 0.000 2.124 17 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 17 Q C 2.209 178.208 176.000 -0.001 0.000 0.977 17 Q CA 1.306 57.108 55.803 -0.002 0.000 0.850 17 Q CB -0.028 28.709 28.738 -0.002 0.000 0.901 17 Q HN 0.192 nan 8.270 nan 0.000 0.429 18 Q N 0.806 120.605 119.800 -0.002 0.000 2.079 18 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 18 Q C 1.853 177.852 176.000 -0.002 0.000 0.974 18 Q CA 0.982 56.784 55.803 -0.001 0.000 0.840 18 Q CB -0.369 28.368 28.738 -0.001 0.000 0.898 18 Q HN 0.326 nan 8.270 nan 0.000 0.430 19 L N 0.182 121.403 121.223 -0.003 0.000 1.990 19 L HA -0.169 4.171 4.340 0.000 0.000 0.213 19 L C 2.022 178.889 176.870 -0.005 0.000 1.072 19 L CA 1.878 56.715 54.840 -0.005 0.000 0.755 19 L CB -0.902 41.152 42.059 -0.007 0.000 0.889 19 L HN 0.394 nan 8.230 nan 0.000 0.432 20 I N -0.687 119.880 120.570 -0.004 0.000 2.208 20 I HA -0.339 3.831 4.170 0.000 0.000 0.245 20 I C 2.694 178.813 176.117 0.002 0.000 1.097 20 I CA 1.475 62.774 61.300 -0.001 0.000 1.363 20 I CB -0.400 37.601 38.000 0.003 0.000 1.051 20 I HN 0.265 nan 8.210 nan 0.000 0.413 21 R N 0.460 120.961 120.500 0.002 0.000 2.105 21 R HA -0.188 4.152 4.340 0.000 0.000 0.239 21 R C 1.833 178.134 176.300 0.002 0.000 1.135 21 R CA 1.703 57.804 56.100 0.002 0.000 0.967 21 R CB -0.317 29.984 30.300 0.002 0.000 0.861 21 R HN 0.364 nan 8.270 nan 0.000 0.442 22 D N -0.362 120.037 120.400 -0.000 0.000 2.183 22 D HA -0.072 4.568 4.640 0.000 0.000 0.203 22 D C 1.880 178.178 176.300 -0.002 0.000 0.969 22 D CA 0.683 54.683 54.000 -0.001 0.000 0.842 22 D CB 0.005 40.803 40.800 -0.002 0.000 0.957 22 D HN -0.027 nan 8.370 nan 0.000 0.484 23 V N 1.075 120.987 119.914 -0.003 0.000 2.343 23 V HA -0.219 3.902 4.120 0.000 0.000 0.247 23 V C 2.403 178.498 176.094 0.000 0.000 1.051 23 V CA 1.162 63.459 62.300 -0.005 0.000 1.036 23 V CB -0.321 31.495 31.823 -0.011 0.000 0.654 23 V HN 0.181 nan 8.190 nan 0.000 0.451 24 I N 0.306 120.879 120.570 0.005 0.000 2.179 24 I HA -0.242 3.928 4.170 0.000 0.000 0.242 24 I C 2.352 178.473 176.117 0.007 0.000 1.088 24 I CA 2.092 63.398 61.300 0.009 0.000 1.357 24 I CB -0.558 37.449 38.000 0.012 0.000 1.051 24 I HN 0.363 nan 8.210 nan 0.000 0.409 25 D N 0.995 121.398 120.400 0.004 0.000 2.106 25 D HA -0.198 4.442 4.640 0.000 0.000 0.191 25 D C 2.198 178.500 176.300 0.002 0.000 0.997 25 D CA 2.260 56.261 54.000 0.003 0.000 0.834 25 D CB -0.040 40.761 40.800 0.002 0.000 0.956 25 D HN 0.239 nan 8.370 nan 0.000 0.448 26 V N -1.829 118.086 119.914 0.001 0.000 2.343 26 V HA -0.190 3.930 4.120 0.000 0.000 0.247 26 V C 2.218 178.313 176.094 0.001 0.000 1.051 26 V CA 2.235 64.535 62.300 -0.000 0.000 1.036 26 V CB -1.391 30.431 31.823 -0.002 0.000 0.654 26 V HN 0.173 nan 8.190 nan 0.000 0.451 27 T N 1.145 115.700 114.554 0.002 0.000 2.746 27 T HA -0.199 4.151 4.350 0.000 0.000 0.267 27 T C 1.993 176.697 174.700 0.006 0.000 1.039 27 T CA 1.998 64.100 62.100 0.004 0.000 1.142 27 T CB -0.688 68.185 68.868 0.008 0.000 0.866 27 T HN 0.752 nan 8.240 nan 0.000 0.444 28 N N 0.889 119.593 118.700 0.007 0.000 2.069 28 N HA -0.175 4.565 4.740 0.000 0.000 0.191 28 N C 1.628 177.141 175.510 0.005 0.000 1.031 28 N CA 1.130 54.184 53.050 0.007 0.000 0.852 28 N CB 0.031 38.522 38.487 0.007 0.000 1.018 28 N HN 0.190 nan 8.380 nan 0.000 0.423 29 K N 0.551 120.953 120.400 0.004 0.000 2.148 29 K HA 0.050 4.370 4.320 0.000 0.000 0.204 29 K C 2.171 178.773 176.600 0.002 0.000 1.050 29 K CA 0.695 56.983 56.287 0.003 0.000 0.942 29 K CB -0.297 32.204 32.500 0.002 0.000 0.724 29 K HN 0.184 nan 8.250 nan 0.000 0.446 30 S N 0.596 116.298 115.700 0.002 0.000 2.388 30 S HA 0.048 4.518 4.470 0.000 0.000 0.223 30 S C 1.812 176.414 174.600 0.003 0.000 1.034 30 S CA 0.535 58.736 58.200 0.002 0.000 0.963 30 S CB 0.099 63.300 63.200 0.001 0.000 0.827 30 S HN 0.091 nan 8.310 nan 0.000 0.481 31 I N -0.243 120.330 120.570 0.004 0.000 4.187 31 I HA 0.300 4.470 4.170 0.000 0.000 0.326 31 I C 1.464 177.585 176.117 0.007 0.000 1.302 31 I CA 0.605 61.908 61.300 0.006 0.000 1.196 31 I CB 0.623 38.627 38.000 0.007 0.000 1.095 31 I HN 0.401 nan 8.210 nan 0.000 0.411 32 G N -0.110 108.694 108.800 0.006 0.000 2.175 32 G HA2 -0.253 3.708 3.960 0.000 0.000 0.244 32 G HA3 -0.253 3.708 3.960 0.000 0.000 0.244 32 G C 0.544 175.449 174.900 0.008 0.000 0.982 32 G CA 0.240 45.344 45.100 0.006 0.000 0.641 32 G HN 0.272 nan 8.290 nan 0.000 0.527 33 S N 0.857 116.563 115.700 0.010 0.000 2.516 33 S HA 0.367 4.838 4.470 0.000 0.000 0.282 33 S C 0.242 174.849 174.600 0.011 0.000 1.286 33 S CA 0.319 58.526 58.200 0.012 0.000 1.066 33 S CB 1.185 64.395 63.200 0.017 0.000 0.884 33 S HN 0.545 nan 8.310 nan 0.000 0.491 34 D N 3.338 123.744 120.400 0.010 0.000 2.458 34 D HA 0.126 4.767 4.640 0.000 0.000 0.243 34 D C -1.522 174.784 176.300 0.010 0.000 1.146 34 D CA -1.528 52.477 54.000 0.008 0.000 0.877 34 D CB 0.785 41.589 40.800 0.007 0.000 1.176 34 D HN 0.129 nan 8.370 nan 0.000 0.461 35 P HA -0.202 nan 4.420 nan 0.000 0.218 35 P C 0.636 177.943 177.300 0.011 0.000 1.146 35 P CA 1.349 64.456 63.100 0.011 0.000 0.820 35 P CB 0.145 31.850 31.700 0.008 0.000 0.778 36 K N -0.361 120.043 120.400 0.008 0.000 2.152 36 K HA -0.118 4.202 4.320 0.000 0.000 0.206 36 K C 1.859 178.463 176.600 0.007 0.000 1.048 36 K CA 1.357 57.647 56.287 0.006 0.000 0.933 36 K CB -0.461 32.040 32.500 0.003 0.000 0.721 36 K HN 0.338 nan 8.250 nan 0.000 0.447 37 I N -1.982 118.595 120.570 0.011 0.000 3.968 37 I HA 0.153 4.323 4.170 0.000 0.000 0.328 37 I C 0.239 176.372 176.117 0.028 0.000 1.290 37 I CA -0.155 61.153 61.300 0.014 0.000 1.163 37 I CB 0.111 38.119 38.000 0.014 0.000 1.024 37 I HN -0.127 nan 8.210 nan 0.000 0.413 38 I N 4.383 124.972 120.570 0.032 0.000 2.421 38 I HA 0.120 4.291 4.170 0.000 0.000 0.291 38 I C -0.351 175.803 176.117 0.063 0.000 1.089 38 I CA 0.328 61.657 61.300 0.049 0.000 1.354 38 I CB -0.114 37.908 38.000 0.036 0.000 1.413 38 I HN 0.208 nan 8.210 nan 0.000 0.513 39 N N 6.605 125.371 118.700 0.109 0.000 2.400 39 N HA 0.499 5.239 4.740 0.000 0.000 0.288 39 N C -0.912 174.755 175.510 0.262 0.000 1.024 39 N CA -0.388 52.744 53.050 0.137 0.000 0.894 39 N CB 2.828 41.356 38.487 0.069 0.000 1.173 39 N HN 0.180 nan 8.380 nan 0.000 0.487 40 V N 2.619 122.647 119.914 0.189 0.000 2.656 40 V HA 0.472 4.592 4.120 0.000 0.000 0.307 40 V C -0.226 175.972 176.094 0.173 0.000 1.051 40 V CA -0.794 61.602 62.300 0.159 0.000 0.893 40 V CB 2.689 34.547 31.823 0.058 0.000 0.999 40 V HN 0.478 nan 8.190 nan 0.000 0.426 41 L N 5.008 126.330 121.223 0.165 0.000 2.381 41 L HA 0.627 4.967 4.340 0.000 0.000 0.274 41 L C -1.543 175.310 176.870 -0.029 0.000 0.988 41 L CA -0.761 54.152 54.840 0.122 0.000 0.824 41 L CB 1.808 44.033 42.059 0.276 0.000 1.263 41 L HN 0.592 nan 8.230 nan 0.000 0.410 42 L N 5.920 127.125 121.223 -0.030 0.000 2.287 42 L HA 0.569 4.909 4.340 0.000 0.000 0.287 42 L C -0.916 175.908 176.870 -0.077 0.000 1.022 42 L CA -0.239 54.559 54.840 -0.069 0.000 0.814 42 L CB 1.752 43.786 42.059 -0.041 0.000 1.217 42 L HN 0.287 nan 8.230 nan 0.000 0.420 43 V N 4.493 124.338 119.914 -0.116 0.000 2.487 43 V HA 0.509 4.629 4.120 0.000 0.000 0.298 43 V C -0.420 175.544 176.094 -0.218 0.000 1.028 43 V CA -0.778 61.441 62.300 -0.134 0.000 0.860 43 V CB 1.597 33.414 31.823 -0.010 0.000 0.991 43 V HN 0.739 nan 8.190 nan 0.000 0.427 44 E N 4.094 124.105 120.200 -0.315 0.000 2.191 44 E HA 0.608 4.958 4.350 0.000 0.000 0.274 44 E C -1.134 175.183 176.600 -0.471 0.000 0.948 44 E CA -0.777 55.467 56.400 -0.260 0.000 0.802 44 E CB 1.727 31.359 29.700 -0.112 0.000 1.137 44 E HN 0.688 nan 8.360 nan 0.000 0.397 45 H N 0.192 119.289 119.070 0.047 0.000 2.768 45 H HA 0.409 4.965 4.556 0.000 0.000 0.371 45 H C -0.512 174.829 175.328 0.022 0.000 1.151 45 H CA -1.022 55.047 56.048 0.036 0.000 1.165 45 H CB 1.824 31.608 29.762 0.037 0.000 1.722 45 H HN 0.644 nan 8.280 nan 0.000 0.543 46 A N 1.659 124.561 122.820 0.136 0.000 2.498 46 A HA 0.006 4.326 4.320 0.000 0.000 0.239 46 A C 1.396 179.026 177.584 0.077 0.000 1.068 46 A CA -0.200 51.885 52.037 0.080 0.000 0.766 46 A CB 0.294 19.329 19.000 0.059 0.000 1.003 46 A HN 0.779 nan 8.150 nan 0.000 0.497 47 E N 1.931 122.161 120.200 0.050 0.000 2.160 47 E HA -0.217 4.133 4.350 0.000 0.000 0.195 47 E C 2.149 178.761 176.600 0.021 0.000 0.991 47 E CA 1.446 57.867 56.400 0.036 0.000 0.810 47 E CB -0.249 29.466 29.700 0.025 0.000 0.742 47 E HN 0.823 nan 8.360 nan 0.000 0.466 48 A N 1.365 124.196 122.820 0.020 0.000 2.125 48 A HA -0.121 4.200 4.320 0.000 0.000 0.219 48 A C 1.673 179.257 177.584 -0.000 0.000 1.156 48 A CA 0.855 52.897 52.037 0.009 0.000 0.671 48 A CB -0.306 18.701 19.000 0.010 0.000 0.794 48 A HN 0.176 nan 8.150 nan 0.000 0.459 49 N N -1.029 117.673 118.700 0.004 0.000 2.280 49 N HA 0.196 4.936 4.740 0.000 0.000 0.192 49 N C -0.450 175.014 175.510 -0.078 0.000 1.109 49 N CA 0.252 53.287 53.050 -0.024 0.000 0.855 49 N CB 0.258 38.750 38.487 0.008 0.000 0.974 49 N HN 0.464 nan 8.380 nan 0.000 0.482 50 M N 0.246 119.812 119.600 -0.056 0.000 2.326 50 M HA 0.191 4.671 4.480 0.000 0.000 0.306 50 M C -0.752 175.520 176.300 -0.048 0.000 1.054 50 M CA -0.417 54.836 55.300 -0.078 0.000 0.922 50 M CB 2.668 35.233 32.600 -0.057 0.000 1.632 50 M HN -0.263 nan 8.290 nan 0.000 0.436 51 S N 3.512 119.179 115.700 -0.056 0.000 2.640 51 S HA 0.475 4.945 4.470 0.000 0.000 0.320 51 S C 0.493 175.071 174.600 -0.035 0.000 1.097 51 S CA -0.736 57.441 58.200 -0.037 0.000 1.092 51 S CB 0.628 63.806 63.200 -0.036 0.000 0.988 51 S HN 0.710 nan 8.310 nan 0.000 0.470 52 I N 3.290 123.846 120.570 -0.023 0.000 2.385 52 I HA 0.147 4.317 4.170 0.000 0.000 0.244 52 I C 1.610 177.718 176.117 -0.015 0.000 1.089 52 I CA 0.831 62.121 61.300 -0.018 0.000 1.410 52 I CB -0.423 37.572 38.000 -0.009 0.000 1.117 52 I HN 0.786 nan 8.210 nan 0.000 0.429 53 S N -1.503 114.190 115.700 -0.012 0.000 7.306 53 S HA 0.285 4.755 4.470 0.000 0.000 0.054 53 S C -0.437 174.158 174.600 -0.009 0.000 1.536 53 S CA 0.550 58.744 58.200 -0.009 0.000 0.924 53 S CB -0.445 62.749 63.200 -0.011 0.000 0.921 53 S HN 0.761 nan 8.310 nan 0.000 0.541 54 G N 2.039 110.833 108.800 -0.010 0.000 2.697 54 G HA2 0.290 4.250 3.960 0.000 0.000 0.684 54 G HA3 0.290 4.250 3.960 0.000 0.000 0.684 54 G C -1.080 173.813 174.900 -0.012 0.000 1.274 54 G CA -0.038 45.057 45.100 -0.009 0.000 0.806 54 G HN 0.828 nan 8.290 nan 0.000 0.644 55 R N 2.964 123.458 120.500 -0.010 0.000 2.340 55 R HA 0.802 5.142 4.340 0.000 0.000 0.300 55 R C -0.379 175.918 176.300 -0.006 0.000 1.069 55 R CA -0.390 55.704 56.100 -0.009 0.000 0.984 55 R CB 0.967 31.262 30.300 -0.008 0.000 1.003 55 R HN 1.318 nan 8.270 nan 0.000 0.459 56 I N 0.000 120.567 120.570 -0.005 0.000 0.000 56 I HA 0.000 4.170 4.170 0.000 0.000 0.000 56 I CA 0.000 61.300 61.300 -0.001 0.000 0.000 56 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 56 I HN 0.000 nan 8.210 nan 0.000 0.000