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 2x7n_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKVEIDSFSG AKIYPGRGTL FVRGDSKIFR FQNSKSASLF KQRKNPRRIA DATA SEQUENCE WTVLFR 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 K N 1.173 121.568 120.400 -0.009 0.000 2.097 2 K HA 0.077 4.397 4.320 0.000 0.000 0.206 2 K C 0.541 177.136 176.600 -0.007 0.000 1.049 2 K CA 1.218 57.501 56.287 -0.005 0.000 0.933 2 K CB -0.125 32.372 32.500 -0.005 0.000 0.717 2 K HN 0.174 nan 8.250 nan 0.000 0.442 3 V N 2.046 121.952 119.914 -0.013 0.000 2.617 3 V HA 0.222 4.342 4.120 0.000 0.000 0.298 3 V C -0.494 175.588 176.094 -0.021 0.000 1.048 3 V CA -0.744 61.544 62.300 -0.020 0.000 0.964 3 V CB 1.524 33.333 31.823 -0.025 0.000 1.004 3 V HN 0.258 nan 8.190 nan 0.000 0.466 4 E N 3.124 123.308 120.200 -0.026 0.000 2.210 4 E HA 0.583 4.933 4.350 0.000 0.000 0.266 4 E C -1.063 175.521 176.600 -0.027 0.000 0.883 4 E CA -0.574 55.813 56.400 -0.021 0.000 0.761 4 E CB 3.095 32.792 29.700 -0.006 0.000 1.156 4 E HN 0.591 nan 8.360 nan 0.000 0.412 5 I N 1.747 122.303 120.570 -0.023 0.000 2.530 5 I HA 0.232 4.402 4.170 0.000 0.000 0.297 5 I C -0.764 175.347 176.117 -0.010 0.000 1.011 5 I CA -0.776 60.511 61.300 -0.020 0.000 1.107 5 I CB 1.441 39.426 38.000 -0.025 0.000 1.285 5 I HN 0.460 nan 8.210 nan 0.000 0.436 6 D N 4.286 124.694 120.400 0.014 0.000 2.383 6 D HA 0.014 4.654 4.640 0.000 0.000 0.252 6 D C 1.076 177.376 176.300 0.001 0.000 1.166 6 D CA 0.178 54.198 54.000 0.032 0.000 0.879 6 D CB 1.358 42.229 40.800 0.119 0.000 1.164 6 D HN 0.577 nan 8.370 nan 0.000 0.462 7 S N 3.024 118.689 115.700 -0.059 0.000 2.595 7 S HA -0.090 4.380 4.470 0.000 0.000 0.235 7 S C 1.297 175.888 174.600 -0.016 0.000 0.974 7 S CA 0.027 58.199 58.200 -0.047 0.000 0.942 7 S CB -0.217 62.962 63.200 -0.035 0.000 0.766 7 S HN 0.539 nan 8.310 nan 0.000 0.536 8 F N 1.821 121.680 119.950 -0.151 0.000 2.468 8 F HA 0.354 4.881 4.527 0.000 0.000 0.250 8 F C 2.379 178.157 175.800 -0.037 0.000 0.990 8 F CA 0.722 58.671 58.000 -0.085 0.000 1.043 8 F CB -0.457 38.550 39.000 0.012 0.000 1.184 8 F HN 0.107 nan 8.300 nan 0.000 0.690 9 S N -0.220 115.554 115.700 0.125 0.000 2.383 9 S HA 0.137 4.607 4.470 0.000 0.000 0.227 9 S C 1.580 176.154 174.600 -0.044 0.000 1.026 9 S CA 1.262 59.443 58.200 -0.033 0.000 0.981 9 S CB -0.514 62.830 63.200 0.239 0.000 0.818 9 S HN 0.952 nan 8.310 nan 0.000 0.472 10 G N 0.760 109.568 108.800 0.014 0.000 2.218 10 G HA2 -0.124 3.837 3.960 0.000 0.000 0.216 10 G HA3 -0.124 3.837 3.960 0.000 0.000 0.216 10 G C 0.209 175.121 174.900 0.019 0.000 0.994 10 G CA -0.062 45.033 45.100 -0.008 0.000 0.637 10 G HN 0.853 nan 8.290 nan 0.000 0.505 11 A N 0.274 123.134 122.820 0.065 0.000 2.386 11 A HA 0.613 4.933 4.320 0.000 0.000 0.246 11 A C 0.665 178.256 177.584 0.010 0.000 1.089 11 A CA 0.924 52.994 52.037 0.055 0.000 0.790 11 A CB 0.316 19.383 19.000 0.112 0.000 1.042 11 A HN 0.662 nan 8.150 nan 0.000 0.497 12 K N 0.328 120.698 120.400 -0.050 0.000 2.295 12 K HA 0.420 4.740 4.320 0.000 0.000 0.270 12 K C -0.951 175.551 176.600 -0.164 0.000 1.011 12 K CA 0.068 56.289 56.287 -0.110 0.000 0.953 12 K CB 0.210 32.611 32.500 -0.165 0.000 0.956 12 K HN 0.552 nan 8.250 nan 0.000 0.477 13 I N 4.668 125.166 120.570 -0.120 0.000 2.354 13 I HA 0.149 4.319 4.170 0.000 0.000 0.292 13 I C -0.604 175.450 176.117 -0.105 0.000 0.989 13 I CA -1.007 60.253 61.300 -0.066 0.000 1.188 13 I CB 0.910 38.934 38.000 0.040 0.000 1.342 13 I HN 0.543 nan 8.210 nan 0.000 0.457 14 Y N 6.705 127.033 120.300 0.047 0.000 2.610 14 Y HA 0.092 4.642 4.550 0.000 0.000 0.332 14 Y C -1.915 174.005 175.900 0.035 0.000 1.201 14 Y CA -1.451 56.671 58.100 0.037 0.000 1.465 14 Y CB -0.356 38.125 38.460 0.034 0.000 1.283 14 Y HN 0.349 nan 8.280 nan 0.000 0.563 15 P HA 0.137 nan 4.420 nan 0.000 0.272 15 P C 0.671 178.035 177.300 0.106 0.000 1.223 15 P CA 0.905 64.066 63.100 0.101 0.000 0.784 15 P CB 0.814 32.554 31.700 0.067 0.000 0.923 16 G N 0.605 109.451 108.800 0.077 0.000 2.176 16 G HA2 -0.218 3.742 3.960 0.000 0.000 0.253 16 G HA3 -0.218 3.742 3.960 0.000 0.000 0.253 16 G C 0.286 175.228 174.900 0.070 0.000 0.979 16 G CA -0.187 44.952 45.100 0.064 0.000 0.641 16 G HN 0.603 nan 8.290 nan 0.000 0.530 17 R N -1.126 119.430 120.500 0.093 0.000 2.870 17 R HA 0.670 5.010 4.340 0.000 0.000 0.262 17 R C 0.458 176.824 176.300 0.109 0.000 1.112 17 R CA -0.081 56.076 56.100 0.095 0.000 0.976 17 R CB 1.153 31.512 30.300 0.099 0.000 1.261 17 R HN 1.666 nan 8.270 nan 0.000 0.453 18 G N 0.303 109.172 108.800 0.115 0.000 2.712 18 G HA2 -0.155 3.805 3.960 0.000 0.000 0.683 18 G HA3 -0.155 3.805 3.960 0.000 0.000 0.683 18 G C -1.024 173.956 174.900 0.132 0.000 1.320 18 G CA -0.613 44.569 45.100 0.137 0.000 0.847 18 G HN 0.516 nan 8.290 nan 0.000 0.553 19 T N 0.189 114.851 114.554 0.180 0.000 2.907 19 T HA 0.713 5.063 4.350 0.000 0.000 0.292 19 T C -0.049 174.805 174.700 0.256 0.000 1.043 19 T CA -0.604 61.608 62.100 0.187 0.000 1.003 19 T CB 1.570 70.542 68.868 0.173 0.000 1.084 19 T HN 0.681 nan 8.240 nan 0.000 0.483 20 L N 2.338 123.693 121.223 0.220 0.000 2.341 20 L HA 0.624 4.964 4.340 0.000 0.000 0.278 20 L C -1.059 175.989 176.870 0.296 0.000 1.005 20 L CA -0.977 53.999 54.840 0.227 0.000 0.818 20 L CB 1.461 43.584 42.059 0.108 0.000 1.259 20 L HN 0.578 nan 8.230 nan 0.000 0.418 21 F N 3.725 123.831 119.950 0.260 0.000 2.421 21 F HA 0.590 5.117 4.527 0.000 0.000 0.337 21 F C -0.466 175.451 175.800 0.196 0.000 1.105 21 F CA -0.641 57.520 58.000 0.269 0.000 1.049 21 F CB 1.468 40.739 39.000 0.453 0.000 1.139 21 F HN 0.047 nan 8.300 nan 0.000 0.479 22 V N 8.161 127.562 119.914 -0.856 0.000 2.370 22 V HA 0.334 4.454 4.120 0.000 0.000 0.279 22 V C 1.180 176.678 176.094 -0.994 0.000 1.029 22 V CA -0.662 61.254 62.300 -0.639 0.000 0.870 22 V CB 1.210 32.818 31.823 -0.359 0.000 0.984 22 V HN 0.819 nan 8.190 nan 0.000 0.451 23 R N 3.113 123.374 120.500 -0.399 0.000 2.115 23 R HA 0.010 4.350 4.340 0.000 0.000 0.230 23 R C 1.781 178.073 176.300 -0.014 0.000 1.111 23 R CA 1.235 57.325 56.100 -0.018 0.000 0.976 23 R CB -0.121 30.296 30.300 0.195 0.000 0.870 23 R HN 1.127 nan 8.270 nan 0.000 0.445 24 G N 1.094 109.849 108.800 -0.075 0.000 2.308 24 G HA2 -0.249 3.711 3.960 0.000 0.000 0.221 24 G HA3 -0.249 3.711 3.960 0.000 0.000 0.221 24 G C 0.369 175.269 174.900 -0.001 0.000 1.032 24 G CA 0.324 45.409 45.100 -0.025 0.000 0.623 24 G HN 0.505 nan 8.290 nan 0.000 0.506 25 D N 0.593 121.005 120.400 0.019 0.000 2.395 25 D HA 0.382 5.022 4.640 0.000 0.000 0.226 25 D C 0.951 177.245 176.300 -0.009 0.000 1.146 25 D CA 0.669 54.679 54.000 0.016 0.000 0.830 25 D CB -0.130 40.694 40.800 0.040 0.000 0.958 25 D HN 0.657 nan 8.370 nan 0.000 0.501 26 S N -0.909 114.770 115.700 -0.035 0.000 3.586 26 S HA -0.220 4.250 4.470 0.000 0.000 0.309 26 S C 0.350 174.901 174.600 -0.082 0.000 1.195 26 S CA 0.835 58.998 58.200 -0.062 0.000 0.895 26 S CB -1.459 61.711 63.200 -0.049 0.000 0.983 26 S HN 0.559 nan 8.310 nan 0.000 0.563 27 K N 1.917 122.271 120.400 -0.076 0.000 2.107 27 K HA 0.674 4.994 4.320 0.000 0.000 0.251 27 K C 0.069 176.526 176.600 -0.238 0.000 1.012 27 K CA -0.577 55.618 56.287 -0.154 0.000 0.920 27 K CB 0.473 32.896 32.500 -0.127 0.000 1.033 27 K HN 0.490 nan 8.250 nan 0.000 0.478 28 I N -0.754 119.569 120.570 -0.412 0.000 2.545 28 I HA 0.534 4.704 4.170 0.000 0.000 0.292 28 I C -1.344 174.405 176.117 -0.614 0.000 1.040 28 I CA -0.875 60.223 61.300 -0.336 0.000 1.068 28 I CB 1.494 39.373 38.000 -0.202 0.000 1.251 28 I HN 0.307 nan 8.210 nan 0.000 0.424 29 F N 4.279 124.250 119.950 0.035 0.000 2.477 29 F HA 0.586 5.113 4.527 0.000 0.000 0.335 29 F C 0.129 175.809 175.800 -0.200 0.000 1.130 29 F CA -0.508 57.394 58.000 -0.164 0.000 0.948 29 F CB 2.006 40.811 39.000 -0.325 0.000 1.154 29 F HN 0.364 nan 8.300 nan 0.000 0.439 30 R N 3.403 123.829 120.500 -0.124 0.000 2.255 30 R HA 0.524 4.864 4.340 0.000 0.000 0.326 30 R C -1.513 174.674 176.300 -0.188 0.000 0.986 30 R CA -0.548 55.518 56.100 -0.056 0.000 0.847 30 R CB 1.035 31.322 30.300 -0.021 0.000 1.111 30 R HN 0.426 nan 8.270 nan 0.000 0.452 31 F N 1.073 121.087 119.950 0.108 0.000 2.469 31 F HA 0.177 4.704 4.527 0.000 0.000 0.332 31 F C 1.674 177.529 175.800 0.090 0.000 1.103 31 F CA -0.516 57.535 58.000 0.085 0.000 0.979 31 F CB 1.903 40.921 39.000 0.029 0.000 1.137 31 F HN 0.495 nan 8.300 nan 0.000 0.463 32 Q N 1.859 121.827 119.800 0.279 0.000 2.083 32 Q HA -0.097 4.243 4.340 0.000 0.000 0.198 32 Q C 0.097 176.223 176.000 0.211 0.000 0.969 32 Q CA 1.291 57.226 55.803 0.220 0.000 0.838 32 Q CB 0.248 29.111 28.738 0.210 0.000 0.900 32 Q HN 0.817 nan 8.270 nan 0.000 0.436 33 N N -2.602 116.226 118.700 0.213 0.000 3.277 33 N HA -0.027 4.713 4.740 0.000 0.000 0.278 33 N C -0.124 175.426 175.510 0.066 0.000 1.544 33 N CA 0.086 53.214 53.050 0.131 0.000 0.869 33 N CB 0.593 39.145 38.487 0.110 0.000 1.584 33 N HN -0.082 nan 8.380 nan 0.000 0.564 34 S N -0.541 115.164 115.700 0.008 0.000 2.402 34 S HA -0.162 4.308 4.470 0.000 0.000 0.229 34 S C 1.492 176.051 174.600 -0.068 0.000 1.021 34 S CA 2.014 60.179 58.200 -0.059 0.000 0.974 34 S CB -0.493 62.679 63.200 -0.046 0.000 0.800 34 S HN 0.653 nan 8.310 nan 0.000 0.484 35 K N 0.443 120.838 120.400 -0.007 0.000 2.057 35 K HA -0.000 4.320 4.320 0.000 0.000 0.207 35 K C 2.145 178.755 176.600 0.016 0.000 1.049 35 K CA 1.869 58.164 56.287 0.013 0.000 0.931 35 K CB -0.650 31.869 32.500 0.032 0.000 0.714 35 K HN 0.222 nan 8.250 nan 0.000 0.440 36 S N 1.292 117.017 115.700 0.042 0.000 2.356 36 S HA -0.089 4.381 4.470 0.000 0.000 0.223 36 S C 2.282 176.621 174.600 -0.435 0.000 1.032 36 S CA 1.128 59.234 58.200 -0.156 0.000 1.005 36 S CB -0.426 62.859 63.200 0.141 0.000 0.867 36 S HN 0.561 nan 8.310 nan 0.000 0.449 37 A N 0.990 123.559 122.820 -0.418 0.000 1.902 37 A HA -0.109 4.211 4.320 0.000 0.000 0.217 37 A C 2.285 179.620 177.584 -0.413 0.000 1.181 37 A CA 1.987 53.541 52.037 -0.805 0.000 0.623 37 A CB -1.074 17.407 19.000 -0.864 0.000 0.818 37 A HN 0.469 nan 8.150 nan 0.000 0.443 38 S N -0.457 115.089 115.700 -0.257 0.000 2.368 38 S HA -0.114 4.356 4.470 0.000 0.000 0.225 38 S C 1.937 176.455 174.600 -0.136 0.000 1.030 38 S CA 1.495 59.599 58.200 -0.160 0.000 0.999 38 S CB -0.501 62.644 63.200 -0.092 0.000 0.844 38 S HN 0.499 nan 8.310 nan 0.000 0.459 39 L N -0.220 120.917 121.223 -0.143 0.000 2.046 39 L HA -0.043 4.297 4.340 0.000 0.000 0.208 39 L C 2.323 179.140 176.870 -0.088 0.000 1.077 39 L CA 1.584 56.382 54.840 -0.070 0.000 0.747 39 L CB -0.643 41.420 42.059 0.006 0.000 0.896 39 L HN 0.370 nan 8.230 nan 0.000 0.432 40 F N 1.080 120.818 119.950 -0.354 0.000 2.134 40 F HA -0.195 4.332 4.527 0.000 0.000 0.299 40 F C 2.512 178.204 175.800 -0.181 0.000 1.097 40 F CA 1.494 59.373 58.000 -0.202 0.000 1.264 40 F CB -0.116 38.764 39.000 -0.200 0.000 1.001 40 F HN -0.144 nan 8.300 nan 0.000 0.479 41 K N 0.196 120.472 120.400 -0.207 0.000 2.147 41 K HA -0.161 4.159 4.320 0.000 0.000 0.205 41 K C 1.981 178.436 176.600 -0.243 0.000 1.049 41 K CA 1.012 57.153 56.287 -0.244 0.000 0.936 41 K CB -0.616 31.784 32.500 -0.166 0.000 0.722 41 K HN 0.426 nan 8.250 nan 0.000 0.446 42 Q N 0.431 120.120 119.800 -0.184 0.000 2.291 42 Q HA -0.060 4.280 4.340 0.000 0.000 0.206 42 Q C 0.029 175.928 176.000 -0.168 0.000 0.976 42 Q CA 0.467 56.191 55.803 -0.131 0.000 0.875 42 Q CB 0.086 28.784 28.738 -0.066 0.000 0.927 42 Q HN 0.251 nan 8.270 nan 0.000 0.450 43 R N -0.073 120.257 120.500 -0.283 0.000 3.644 43 R HA -0.103 4.237 4.340 0.000 0.000 0.308 43 R C -0.587 175.616 176.300 -0.161 0.000 1.161 43 R CA 0.486 56.395 56.100 -0.317 0.000 0.819 43 R CB -1.926 28.232 30.300 -0.237 0.000 1.363 43 R HN 0.239 nan 8.270 nan 0.000 0.479 44 K N 0.895 121.254 120.400 -0.069 0.000 2.087 44 K HA 0.334 4.654 4.320 0.000 0.000 0.255 44 K C 0.193 176.855 176.600 0.103 0.000 0.988 44 K CA -0.735 55.566 56.287 0.024 0.000 0.915 44 K CB 0.639 33.188 32.500 0.080 0.000 1.043 44 K HN -0.038 nan 8.250 nan 0.000 0.457 45 N N 1.906 120.635 118.700 0.048 0.000 2.399 45 N HA 0.198 4.939 4.740 0.000 0.000 0.295 45 N C -1.966 173.475 175.510 -0.114 0.000 1.048 45 N CA -2.024 51.038 53.050 0.020 0.000 0.886 45 N CB 1.280 39.761 38.487 -0.010 0.000 1.185 45 N HN 0.269 nan 8.380 nan 0.000 0.487 46 P HA -0.223 nan 4.420 nan 0.000 0.217 46 P C 0.839 177.928 177.300 -0.352 0.000 1.148 46 P CA 1.405 64.082 63.100 -0.705 0.000 0.828 46 P CB 0.412 31.420 31.700 -1.153 0.000 0.783 47 R N 0.419 120.811 120.500 -0.179 0.000 2.120 47 R HA -0.022 4.318 4.340 0.000 0.000 0.234 47 R C 2.301 178.614 176.300 0.022 0.000 1.123 47 R CA 0.913 57.005 56.100 -0.014 0.000 0.975 47 R CB -0.900 29.410 30.300 0.016 0.000 0.866 47 R HN 0.110 nan 8.270 nan 0.000 0.446 48 R N 0.351 120.796 120.500 -0.092 0.000 2.115 48 R HA 0.075 4.416 4.340 0.000 0.000 0.230 48 R C 0.342 176.463 176.300 -0.299 0.000 1.111 48 R CA 0.491 56.503 56.100 -0.147 0.000 0.976 48 R CB -0.071 30.171 30.300 -0.096 0.000 0.870 48 R HN 0.167 nan 8.270 nan 0.000 0.445 49 I N 1.137 121.515 120.570 -0.318 0.000 2.396 49 I HA 0.036 4.206 4.170 0.000 0.000 0.289 49 I C 1.396 177.191 176.117 -0.536 0.000 1.056 49 I CA -0.096 60.951 61.300 -0.421 0.000 1.365 49 I CB 0.976 38.641 38.000 -0.560 0.000 1.407 49 I HN 0.115 nan 8.210 nan 0.000 0.509 50 A N 8.914 131.411 122.820 -0.539 0.000 1.902 50 A HA -0.125 4.195 4.320 0.000 0.000 0.217 50 A C 1.929 179.521 177.584 0.013 0.000 1.181 50 A CA 1.147 52.882 52.037 -0.503 0.000 0.623 50 A CB -0.517 18.307 19.000 -0.294 0.000 0.818 50 A HN 0.894 nan 8.150 nan 0.000 0.443 51 W N -0.210 121.101 121.300 0.020 0.000 2.425 51 W HA 0.007 4.667 4.660 0.000 0.000 0.277 51 W C 0.696 177.284 176.519 0.114 0.000 1.231 51 W CA 0.917 58.309 57.345 0.077 0.000 1.248 51 W CB -1.539 27.958 29.460 0.063 0.000 1.117 51 W HN 0.241 nan 8.180 nan 0.000 0.568 52 T N 1.590 115.912 114.554 -0.386 0.000 2.932 52 T HA 0.096 4.446 4.350 0.000 0.000 0.312 52 T C 1.314 176.005 174.700 -0.014 0.000 1.071 52 T CA 0.133 62.029 62.100 -0.339 0.000 1.128 52 T CB 1.925 70.453 68.868 -0.567 0.000 0.984 52 T HN -0.060 nan 8.240 nan 0.000 0.549 53 V N 5.847 125.771 119.914 0.017 0.000 2.427 53 V HA -0.100 4.020 4.120 0.000 0.000 0.248 53 V C 2.463 178.534 176.094 -0.038 0.000 1.051 53 V CA 1.200 63.514 62.300 0.023 0.000 1.048 53 V CB -0.755 31.084 31.823 0.027 0.000 0.666 53 V HN 0.748 nan 8.190 nan 0.000 0.456 54 L N -0.088 121.083 121.223 -0.086 0.000 2.012 54 L HA -0.204 4.136 4.340 0.000 0.000 0.210 54 L C 2.346 179.157 176.870 -0.097 0.000 1.073 54 L CA 2.492 57.266 54.840 -0.111 0.000 0.748 54 L CB -0.998 40.956 42.059 -0.176 0.000 0.891 54 L HN 0.433 nan 8.230 nan 0.000 0.431 55 F N 1.090 120.935 119.950 -0.175 0.000 2.102 55 F HA -0.106 4.422 4.527 0.000 0.000 0.298 55 F C 1.876 177.626 175.800 -0.084 0.000 1.105 55 F CA 0.820 58.738 58.000 -0.137 0.000 1.239 55 F CB -0.177 38.728 39.000 -0.159 0.000 0.991 55 F HN 0.002 nan 8.300 nan 0.000 0.474 56 R N 0.000 120.386 120.500 -0.190 0.000 0.000 56 R HA 0.000 4.340 4.340 0.000 0.000 0.000 56 R CA 0.000 55.941 56.100 -0.264 0.000 0.000 56 R CB 0.000 30.326 30.300 0.043 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000