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 1vt2_1_0 DATA FIRST_RESID 1 DATA SEQUENCE AVQQNKPTRS KRGMRRSHDA LTAVTSLSVD KTSGEKHLRH HITADGYYRG DATA SEQUENCE RKVIAK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 V N -0.910 119.003 119.914 -0.002 0.000 3.167 2 V HA 0.684 4.804 4.120 -0.000 0.000 0.310 2 V C -0.563 175.530 176.094 -0.002 0.000 1.207 2 V CA -0.471 61.827 62.300 -0.002 0.000 1.059 2 V CB 1.004 32.826 31.823 -0.002 0.000 1.079 2 V HN 1.011 nan 8.190 nan 0.000 0.446 3 Q N 0.724 120.523 119.800 -0.002 0.000 2.549 3 Q HA -0.055 4.285 4.340 -0.000 0.000 0.347 3 Q C 0.483 176.482 176.000 -0.001 0.000 1.081 3 Q CA 1.154 56.956 55.803 -0.002 0.000 1.093 3 Q CB 0.066 28.803 28.738 -0.001 0.000 1.067 3 Q HN 0.871 nan 8.270 nan 0.000 0.398 4 Q N 2.285 122.084 119.800 -0.001 0.000 2.356 4 Q HA 0.053 4.393 4.340 -0.000 0.000 0.205 4 Q C -0.685 175.314 176.000 -0.001 0.000 0.901 4 Q CA 0.246 56.049 55.803 -0.001 0.000 0.938 4 Q CB 0.598 29.336 28.738 -0.001 0.000 1.081 4 Q HN 0.786 nan 8.270 nan 0.000 0.517 5 N N 0.307 119.007 118.700 -0.001 0.000 2.287 5 N HA 0.140 4.880 4.740 -0.000 0.000 0.289 5 N C -1.774 173.735 175.510 -0.000 0.000 1.066 5 N CA -0.601 52.449 53.050 -0.001 0.000 0.841 5 N CB 1.660 40.147 38.487 -0.000 0.000 1.599 5 N HN -0.054 nan 8.380 nan 0.000 0.476 6 K N 3.344 123.744 120.400 -0.000 0.000 2.447 6 K HA 0.205 4.525 4.320 -0.000 0.000 0.281 6 K C -2.024 174.576 176.600 0.000 0.000 1.031 6 K CA -0.903 55.384 56.287 0.000 0.000 1.019 6 K CB 0.321 32.821 32.500 0.000 0.000 0.918 6 K HN 0.340 nan 8.250 nan 0.000 0.476 7 P HA -0.068 nan 4.420 nan 0.000 0.273 7 P C -0.492 176.809 177.300 0.001 0.000 1.252 7 P CA -0.155 62.946 63.100 0.001 0.000 0.809 7 P CB 0.350 32.050 31.700 0.001 0.000 1.017 8 T N -3.274 111.281 114.554 0.002 0.000 2.889 8 T HA 0.409 4.759 4.350 -0.000 0.000 0.278 8 T C 1.092 175.794 174.700 0.003 0.000 0.995 8 T CA -0.696 61.406 62.100 0.003 0.000 0.966 8 T CB 1.176 70.046 68.868 0.003 0.000 1.237 8 T HN 0.464 nan 8.240 nan 0.000 0.591 9 R N -0.077 120.425 120.500 0.004 0.000 2.112 9 R HA 0.150 4.490 4.340 -0.000 0.000 0.216 9 R C 2.424 178.728 176.300 0.006 0.000 1.080 9 R CA 0.994 57.096 56.100 0.005 0.000 0.996 9 R CB -0.904 29.398 30.300 0.004 0.000 0.902 9 R HN 0.508 nan 8.270 nan 0.000 0.449 10 S N 1.100 116.803 115.700 0.006 0.000 2.356 10 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 10 S C 1.943 176.548 174.600 0.008 0.000 1.032 10 S CA 1.581 59.785 58.200 0.007 0.000 1.005 10 S CB -0.113 63.091 63.200 0.006 0.000 0.867 10 S HN 0.291 nan 8.310 nan 0.000 0.449 11 K N 1.788 122.192 120.400 0.007 0.000 2.148 11 K HA 0.048 4.368 4.320 -0.000 0.000 0.204 11 K C 2.245 178.850 176.600 0.008 0.000 1.050 11 K CA 1.210 57.501 56.287 0.007 0.000 0.942 11 K CB -0.520 31.983 32.500 0.004 0.000 0.724 11 K HN 0.421 nan 8.250 nan 0.000 0.446 12 R N -0.517 119.987 120.500 0.007 0.000 2.096 12 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 12 R C 2.052 178.360 176.300 0.013 0.000 1.127 12 R CA 1.778 57.883 56.100 0.008 0.000 0.968 12 R CB -0.693 29.611 30.300 0.007 0.000 0.861 12 R HN 0.336 nan 8.270 nan 0.000 0.440 13 G N 0.958 109.766 108.800 0.013 0.000 2.433 13 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 13 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 13 G C 1.494 176.409 174.900 0.026 0.000 1.186 13 G CA 0.851 45.961 45.100 0.017 0.000 0.779 13 G HN 0.247 nan 8.290 nan 0.000 0.543 14 M N 0.015 119.629 119.600 0.025 0.000 2.143 14 M HA -0.120 4.360 4.480 -0.000 0.000 0.258 14 M C 2.523 178.849 176.300 0.044 0.000 1.071 14 M CA 1.562 56.883 55.300 0.034 0.000 1.088 14 M CB -0.200 32.414 32.600 0.024 0.000 1.360 14 M HN 0.235 nan 8.290 nan 0.000 0.404 15 R N 0.527 121.043 120.500 0.027 0.000 2.236 15 R HA -0.056 4.284 4.340 -0.000 0.000 0.208 15 R C 1.344 177.665 176.300 0.036 0.000 1.036 15 R CA 0.900 57.012 56.100 0.019 0.000 1.001 15 R CB 0.164 30.468 30.300 0.006 0.000 0.896 15 R HN 0.348 nan 8.270 nan 0.000 0.464 16 R N -0.339 120.188 120.500 0.046 0.000 2.397 16 R HA 0.089 4.429 4.340 -0.000 0.000 0.241 16 R C 1.939 178.281 176.300 0.071 0.000 0.914 16 R CA 0.554 56.685 56.100 0.052 0.000 1.071 16 R CB 0.587 30.906 30.300 0.032 0.000 1.116 16 R HN 0.202 nan 8.270 nan 0.000 0.524 17 S N 0.621 116.377 115.700 0.093 0.000 2.387 17 S HA -0.216 4.254 4.470 -0.000 0.000 0.230 17 S C 1.400 176.033 174.600 0.055 0.000 1.035 17 S CA 1.052 59.297 58.200 0.076 0.000 1.014 17 S CB -0.448 62.815 63.200 0.105 0.000 0.836 17 S HN 0.454 nan 8.310 nan 0.000 0.466 18 H N 0.855 119.925 119.070 -0.000 0.000 2.547 18 H HA 0.164 4.720 4.556 0.000 0.000 0.274 18 H C 0.156 175.484 175.328 -0.000 0.000 1.024 18 H CA 0.505 56.553 56.048 -0.001 0.000 1.155 18 H CB 0.078 29.840 29.762 -0.001 0.000 1.344 18 H HN 0.511 nan 8.280 nan 0.000 0.598 19 D N 0.438 120.887 120.400 0.082 0.000 2.369 19 D HA 0.084 4.724 4.640 -0.000 0.000 0.211 19 D C 0.964 177.274 176.300 0.017 0.000 1.077 19 D CA -0.068 53.959 54.000 0.045 0.000 0.842 19 D CB 0.244 41.066 40.800 0.038 0.000 0.947 19 D HN 0.196 nan 8.370 nan 0.000 0.509 20 A N 1.487 124.306 122.820 -0.001 0.000 2.553 20 A HA 0.064 4.384 4.320 -0.000 0.000 0.258 20 A C 0.975 178.552 177.584 -0.012 0.000 1.069 20 A CA 0.113 52.141 52.037 -0.016 0.000 0.767 20 A CB -0.240 18.735 19.000 -0.042 0.000 0.997 20 A HN 0.207 nan 8.150 nan 0.000 0.512 21 L N 1.555 122.775 121.223 -0.006 0.000 2.341 21 L HA 0.271 4.611 4.340 -0.000 0.000 0.185 21 L C 1.282 178.147 176.870 -0.008 0.000 1.091 21 L CA 0.546 55.384 54.840 -0.003 0.000 0.899 21 L CB 0.004 42.063 42.059 -0.000 0.000 1.357 21 L HN 0.789 nan 8.230 nan 0.000 0.535 22 T N -1.484 113.067 114.554 -0.005 0.000 2.883 22 T HA 0.650 5.000 4.350 -0.000 0.000 0.301 22 T C -0.683 174.014 174.700 -0.005 0.000 1.158 22 T CA -0.270 61.826 62.100 -0.007 0.000 1.007 22 T CB 1.564 70.428 68.868 -0.007 0.000 1.186 22 T HN 0.664 nan 8.240 nan 0.000 0.499 23 A N 1.908 124.724 122.820 -0.006 0.000 2.249 23 A HA 0.653 4.973 4.320 -0.000 0.000 0.281 23 A C 1.269 178.851 177.584 -0.005 0.000 1.127 23 A CA -0.263 51.772 52.037 -0.004 0.000 0.833 23 A CB 0.154 19.151 19.000 -0.005 0.000 1.140 23 A HN 0.815 nan 8.150 nan 0.000 0.502 24 V N -0.973 118.939 119.914 -0.003 0.000 2.795 24 V HA 0.096 4.216 4.120 -0.000 0.000 0.243 24 V C 0.551 176.638 176.094 -0.011 0.000 1.069 24 V CA 1.400 63.697 62.300 -0.006 0.000 1.089 24 V CB -0.961 30.862 31.823 -0.000 0.000 0.756 24 V HN 1.131 nan 8.190 nan 0.000 0.471 25 T N 0.488 115.037 114.554 -0.007 0.000 4.149 25 T HA -0.149 4.201 4.350 -0.000 0.000 0.359 25 T C 0.140 174.835 174.700 -0.008 0.000 0.756 25 T CA 0.260 62.355 62.100 -0.008 0.000 2.003 25 T CB -1.961 66.900 68.868 -0.011 0.000 1.833 25 T HN 0.668 nan 8.240 nan 0.000 0.898 26 S N -0.505 115.193 115.700 -0.003 0.000 3.667 26 S HA -0.037 4.433 4.470 -0.000 0.000 0.749 26 S C 0.001 174.599 174.600 -0.003 0.000 1.786 26 S CA 0.134 58.335 58.200 0.002 0.000 1.763 26 S CB -0.136 63.066 63.200 0.003 0.000 0.356 26 S HN 0.753 nan 8.310 nan 0.000 0.963 27 L N 0.612 121.842 121.223 0.011 0.000 2.283 27 L HA 0.753 5.093 4.340 -0.000 0.000 0.259 27 L C 0.906 177.797 176.870 0.035 0.000 1.027 27 L CA -0.595 54.251 54.840 0.010 0.000 0.828 27 L CB 1.454 43.545 42.059 0.055 0.000 1.380 27 L HN 1.022 nan 8.230 nan 0.000 0.425 28 S N -0.138 115.583 115.700 0.035 0.000 2.647 28 S HA 0.789 5.259 4.470 -0.000 0.000 0.284 28 S C -0.257 174.520 174.600 0.295 0.000 1.134 28 S CA -0.631 57.635 58.200 0.111 0.000 1.027 28 S CB 1.961 65.191 63.200 0.050 0.000 1.180 28 S HN 0.519 nan 8.310 nan 0.000 0.521 29 V N 0.494 120.579 119.914 0.284 0.000 2.852 29 V HA 0.386 4.506 4.120 -0.000 0.000 0.300 29 V C -1.856 174.270 176.094 0.054 0.000 1.205 29 V CA -0.733 61.648 62.300 0.135 0.000 0.940 29 V CB 1.856 33.706 31.823 0.044 0.000 1.047 29 V HN 1.049 nan 8.190 nan 0.000 0.429 30 D N 4.697 125.019 120.400 -0.129 0.000 2.458 30 D HA 0.163 4.803 4.640 -0.000 0.000 0.243 30 D C 1.312 177.585 176.300 -0.045 0.000 1.146 30 D CA 0.460 54.425 54.000 -0.059 0.000 0.877 30 D CB 1.464 42.218 40.800 -0.077 0.000 1.176 30 D HN 0.650 nan 8.370 nan 0.000 0.461 31 K N 1.741 122.133 120.400 -0.013 0.000 2.107 31 K HA -0.219 4.101 4.320 -0.000 0.000 0.211 31 K C 1.792 178.365 176.600 -0.045 0.000 1.049 31 K CA 1.852 58.126 56.287 -0.021 0.000 0.927 31 K CB -0.439 32.054 32.500 -0.010 0.000 0.714 31 K HN 0.478 nan 8.250 nan 0.000 0.452 32 T N 0.827 115.354 114.554 -0.046 0.000 2.502 32 T HA -0.179 4.171 4.350 -0.000 0.000 0.258 32 T C 1.950 176.531 174.700 -0.199 0.000 1.146 32 T CA 1.565 63.611 62.100 -0.089 0.000 1.208 32 T CB -0.312 68.537 68.868 -0.031 0.000 0.864 32 T HN 0.178 nan 8.240 nan 0.000 0.402 33 S N -0.668 114.827 115.700 -0.343 0.000 2.792 33 S HA 0.504 4.974 4.470 -0.000 0.000 0.177 33 S C 1.390 175.876 174.600 -0.189 0.000 1.171 33 S CA 0.229 58.225 58.200 -0.339 0.000 1.839 33 S CB 0.032 62.922 63.200 -0.517 0.000 0.559 33 S HN 0.729 nan 8.310 nan 0.000 0.458 34 G N 0.765 109.465 108.800 -0.167 0.000 5.103 34 G HA2 0.254 4.214 3.960 -0.000 0.000 0.233 34 G HA3 0.254 4.214 3.960 -0.000 0.000 0.233 34 G C -1.031 173.826 174.900 -0.071 0.000 0.910 34 G CA -0.363 44.680 45.100 -0.095 0.000 0.763 34 G HN 0.439 nan 8.290 nan 0.000 0.290 35 E N 1.583 121.725 120.200 -0.097 0.000 2.283 35 E HA 0.376 4.726 4.350 -0.000 0.000 0.278 35 E C -0.180 176.420 176.600 -0.001 0.000 1.027 35 E CA -0.531 55.839 56.400 -0.049 0.000 0.843 35 E CB 1.187 30.852 29.700 -0.059 0.000 1.062 35 E HN 0.353 nan 8.360 nan 0.000 0.401 36 K N 3.536 123.974 120.400 0.064 0.000 2.312 36 K HA 0.204 4.524 4.320 -0.000 0.000 0.287 36 K C -0.328 176.423 176.600 0.251 0.000 1.062 36 K CA -0.613 55.764 56.287 0.149 0.000 0.934 36 K CB 0.264 32.822 32.500 0.097 0.000 1.027 36 K HN 0.593 nan 8.250 nan 0.000 0.478 37 H N 1.494 120.627 119.070 0.105 0.000 2.821 37 H HA 0.291 4.847 4.556 -0.000 0.000 0.373 37 H C -0.706 174.702 175.328 0.134 0.000 1.165 37 H CA -1.639 54.533 56.048 0.207 0.000 1.154 37 H CB 0.631 30.560 29.762 0.278 0.000 1.765 37 H HN 0.481 nan 8.280 nan 0.000 0.549 38 L N 2.583 123.789 121.223 -0.028 0.000 2.615 38 L HA 0.103 4.443 4.340 -0.000 0.000 0.271 38 L C 1.269 177.643 176.870 -0.827 0.000 1.183 38 L CA 0.083 54.609 54.840 -0.523 0.000 0.933 38 L CB -0.133 41.558 42.059 -0.614 0.000 1.199 38 L HN 0.455 nan 8.230 nan 0.000 0.487 39 R N 2.191 122.410 120.500 -0.470 0.000 2.587 39 R HA -0.138 4.202 4.340 -0.000 0.000 0.268 39 R C 0.446 176.632 176.300 -0.189 0.000 0.978 39 R CA 0.815 56.701 56.100 -0.357 0.000 1.097 39 R CB -0.125 30.088 30.300 -0.145 0.000 0.917 39 R HN 0.669 nan 8.270 nan 0.000 0.414 40 H N -1.766 117.255 119.070 -0.081 0.000 3.257 40 H HA -0.210 4.346 4.556 -0.000 0.000 0.222 40 H C -0.580 174.838 175.328 0.150 0.000 1.143 40 H CA 1.516 57.624 56.048 0.100 0.000 1.152 40 H CB -1.571 28.205 29.762 0.023 0.000 1.188 40 H HN 0.807 nan 8.280 nan 0.000 0.315 41 H N -1.779 117.316 119.070 0.041 0.000 2.943 41 H HA 0.547 5.103 4.556 -0.000 0.000 0.323 41 H C -0.574 174.600 175.328 -0.255 0.000 1.296 41 H CA -1.654 54.310 56.048 -0.140 0.000 1.155 41 H CB 0.522 30.248 29.762 -0.061 0.000 1.882 41 H HN 0.032 nan 8.280 nan 0.000 0.553 42 I N 2.736 123.098 120.570 -0.345 0.000 2.395 42 I HA 0.127 4.297 4.170 -0.000 0.000 0.289 42 I C 1.232 177.209 176.117 -0.234 0.000 1.023 42 I CA 0.207 61.305 61.300 -0.337 0.000 1.350 42 I CB 1.018 38.822 38.000 -0.326 0.000 1.409 42 I HN 0.917 nan 8.210 nan 0.000 0.507 43 T N 3.287 117.832 114.554 -0.016 0.000 2.701 43 T HA 0.273 4.623 4.350 -0.000 0.000 0.303 43 T C 1.254 175.934 174.700 -0.032 0.000 1.030 43 T CA 0.044 62.152 62.100 0.013 0.000 1.010 43 T CB 0.771 69.647 68.868 0.013 0.000 1.007 43 T HN 0.615 nan 8.240 nan 0.000 0.532 44 A N -0.007 122.814 122.820 0.001 0.000 2.119 44 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 44 A C 1.754 179.347 177.584 0.015 0.000 1.153 44 A CA 1.215 53.248 52.037 -0.006 0.000 0.692 44 A CB -0.716 18.289 19.000 0.009 0.000 0.799 44 A HN 0.857 nan 8.150 nan 0.000 0.458 45 D N -2.243 118.199 120.400 0.070 0.000 2.367 45 D HA 0.317 4.957 4.640 -0.000 0.000 0.207 45 D C 1.265 177.558 176.300 -0.011 0.000 1.034 45 D CA 1.260 55.322 54.000 0.104 0.000 0.861 45 D CB 0.517 41.483 40.800 0.277 0.000 0.943 45 D HN 0.491 nan 8.370 nan 0.000 0.515 46 G N -0.687 108.086 108.800 -0.044 0.000 2.175 46 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.182 46 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.182 46 G C -0.170 174.593 174.900 -0.229 0.000 1.003 46 G CA -0.593 44.404 45.100 -0.171 0.000 0.666 46 G HN 0.226 nan 8.290 nan 0.000 0.506 47 Y N -0.657 119.633 120.300 -0.016 0.000 2.316 47 Y HA 0.640 5.190 4.550 0.000 0.000 0.324 47 Y C 1.232 177.188 175.900 0.093 0.000 1.267 47 Y CA 0.354 58.464 58.100 0.016 0.000 1.311 47 Y CB 0.968 39.409 38.460 -0.031 0.000 1.267 47 Y HN 0.143 nan 8.280 nan 0.000 0.516 48 Y N 0.364 120.741 120.300 0.127 0.000 3.261 48 Y HA 0.271 4.821 4.550 -0.000 0.000 0.157 48 Y C -0.320 175.646 175.900 0.110 0.000 0.889 48 Y CA -0.544 57.626 58.100 0.117 0.000 1.869 48 Y CB 0.979 39.496 38.460 0.095 0.000 1.379 48 Y HN 0.504 nan 8.280 nan 0.000 0.306 49 R N 0.523 121.067 120.500 0.074 0.000 3.101 49 R HA 0.380 4.720 4.340 -0.000 0.000 0.242 49 R C 0.019 176.302 176.300 -0.029 0.000 1.831 49 R CA -0.044 56.016 56.100 -0.068 0.000 1.321 49 R CB 0.611 30.734 30.300 -0.295 0.000 1.512 49 R HN 0.497 nan 8.270 nan 0.000 0.568 50 G N 2.344 111.162 108.800 0.030 0.000 2.249 50 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.273 50 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.273 50 G C -0.350 174.579 174.900 0.049 0.000 1.036 50 G CA 0.435 45.556 45.100 0.034 0.000 0.824 50 G HN 0.612 nan 8.290 nan 0.000 0.504 51 R N -0.841 119.712 120.500 0.088 0.000 2.566 51 R HA 0.571 4.911 4.340 -0.000 0.000 0.271 51 R C -0.901 175.444 176.300 0.076 0.000 1.071 51 R CA -1.009 55.136 56.100 0.075 0.000 0.915 51 R CB 1.863 32.204 30.300 0.069 0.000 1.228 51 R HN 0.057 nan 8.270 nan 0.000 0.449 52 K N 3.406 123.801 120.400 -0.010 0.000 2.463 52 K HA 0.354 4.674 4.320 -0.000 0.000 0.255 52 K C -0.156 176.358 176.600 -0.143 0.000 0.942 52 K CA -0.281 55.896 56.287 -0.183 0.000 0.814 52 K CB 1.846 34.181 32.500 -0.275 0.000 1.122 52 K HN 0.525 nan 8.250 nan 0.000 0.425 53 V N 3.249 123.065 119.914 -0.163 0.000 5.190 53 V HA 0.292 4.412 4.120 -0.000 0.000 0.160 53 V C 2.184 178.209 176.094 -0.115 0.000 0.952 53 V CA 0.000 62.241 62.300 -0.098 0.000 1.434 53 V CB -1.270 30.522 31.823 -0.051 0.000 2.359 53 V HN 0.754 nan 8.190 nan 0.000 0.356 54 I N 0.987 121.496 120.570 -0.101 0.000 3.616 54 I HA -0.039 4.131 4.170 -0.000 0.000 0.136 54 I C 1.828 177.889 176.117 -0.093 0.000 0.799 54 I CA 2.970 64.218 61.300 -0.085 0.000 1.123 54 I CB -1.278 36.674 38.000 -0.080 0.000 0.896 54 I HN 0.935 nan 8.210 nan 0.000 0.355 55 A N -1.534 121.226 122.820 -0.099 0.000 3.540 55 A HA 0.086 4.406 4.320 -0.000 0.000 0.195 55 A C 0.633 178.183 177.584 -0.057 0.000 1.308 55 A CA -0.339 51.648 52.037 -0.083 0.000 1.221 55 A CB -0.705 18.262 19.000 -0.054 0.000 0.893 55 A HN 0.426 nan 8.150 nan 0.000 0.419 56 K N 0.000 120.374 120.400 -0.043 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.272 56.287 -0.025 0.000 0.000 56 K CB 0.000 32.485 32.500 -0.025 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000