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 3kcr_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 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 V N -2.288 117.625 119.914 -0.001 0.000 3.167 2 V HA 0.790 4.910 4.120 -0.000 0.000 0.310 2 V C -0.255 175.838 176.094 -0.002 0.000 1.207 2 V CA -0.440 61.859 62.300 -0.002 0.000 1.059 2 V CB 1.470 33.292 31.823 -0.001 0.000 1.079 2 V HN 1.528 nan 8.190 nan 0.000 0.446 3 Q N 0.505 120.303 119.800 -0.002 0.000 2.255 3 Q HA 0.258 4.598 4.340 -0.000 0.000 0.280 3 Q C -0.160 175.839 176.000 -0.002 0.000 1.068 3 Q CA 0.241 56.042 55.803 -0.003 0.000 0.911 3 Q CB 0.681 29.417 28.738 -0.003 0.000 1.157 3 Q HN 0.791 nan 8.270 nan 0.000 0.380 4 Q N 1.817 121.615 119.800 -0.002 0.000 2.188 4 Q HA 0.211 4.551 4.340 -0.000 0.000 0.212 4 Q C -0.561 175.438 176.000 -0.002 0.000 0.846 4 Q CA -0.170 55.632 55.803 -0.002 0.000 0.989 4 Q CB 0.585 29.321 28.738 -0.002 0.000 1.114 4 Q HN 0.604 nan 8.270 nan 0.000 0.488 5 N N 0.544 119.242 118.700 -0.003 0.000 3.102 5 N HA 0.385 5.125 4.740 -0.000 0.000 0.299 5 N C -1.669 173.840 175.510 -0.003 0.000 1.482 5 N CA -0.504 52.544 53.050 -0.003 0.000 0.785 5 N CB 1.691 40.176 38.487 -0.003 0.000 1.680 5 N HN -0.137 nan 8.380 nan 0.000 0.594 6 K N 0.620 121.018 120.400 -0.003 0.000 2.422 6 K HA 0.591 4.911 4.320 -0.000 0.000 0.251 6 K C -2.558 174.040 176.600 -0.004 0.000 0.933 6 K CA -1.421 54.864 56.287 -0.003 0.000 0.798 6 K CB 1.939 34.437 32.500 -0.003 0.000 1.238 6 K HN 0.446 nan 8.250 nan 0.000 0.428 7 P HA 0.172 nan 4.420 nan 0.000 0.295 7 P C -0.874 176.423 177.300 -0.005 0.000 1.319 7 P CA -0.543 62.554 63.100 -0.005 0.000 0.940 7 P CB 1.666 33.362 31.700 -0.005 0.000 1.192 8 T N 1.074 115.624 114.554 -0.006 0.000 2.930 8 T HA 0.070 4.420 4.350 -0.000 0.000 0.306 8 T C 1.317 176.013 174.700 -0.007 0.000 1.045 8 T CA -0.034 62.063 62.100 -0.006 0.000 1.134 8 T CB 0.221 69.085 68.868 -0.007 0.000 0.961 8 T HN 0.211 nan 8.240 nan 0.000 0.545 9 R N 2.194 122.690 120.500 -0.006 0.000 2.153 9 R HA 0.082 4.422 4.340 -0.000 0.000 0.218 9 R C 2.720 179.016 176.300 -0.008 0.000 1.072 9 R CA 1.014 57.110 56.100 -0.006 0.000 0.990 9 R CB -0.910 29.388 30.300 -0.004 0.000 0.889 9 R HN 0.616 nan 8.270 nan 0.000 0.452 10 S N 0.501 116.196 115.700 -0.008 0.000 2.383 10 S HA -0.124 4.346 4.470 -0.000 0.000 0.227 10 S C 1.853 176.444 174.600 -0.015 0.000 1.026 10 S CA 1.235 59.429 58.200 -0.010 0.000 0.981 10 S CB -0.020 63.174 63.200 -0.010 0.000 0.818 10 S HN 0.288 nan 8.310 nan 0.000 0.472 11 K N 0.384 120.775 120.400 -0.015 0.000 2.097 11 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 11 K C 2.349 178.937 176.600 -0.019 0.000 1.050 11 K CA 0.857 57.133 56.287 -0.019 0.000 0.938 11 K CB -0.116 32.374 32.500 -0.016 0.000 0.718 11 K HN 0.329 nan 8.250 nan 0.000 0.442 12 R N -0.546 119.946 120.500 -0.014 0.000 2.073 12 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 12 R C 2.442 178.734 176.300 -0.012 0.000 1.120 12 R CA 1.171 57.264 56.100 -0.012 0.000 0.967 12 R CB -0.408 29.887 30.300 -0.008 0.000 0.862 12 R HN 0.294 nan 8.270 nan 0.000 0.436 13 G N 0.968 109.761 108.800 -0.012 0.000 2.432 13 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 13 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 13 G C 1.418 176.306 174.900 -0.020 0.000 1.135 13 G CA 0.313 45.407 45.100 -0.011 0.000 0.767 13 G HN 0.073 nan 8.290 nan 0.000 0.550 14 M N 0.276 119.859 119.600 -0.030 0.000 2.213 14 M HA 0.022 4.502 4.480 -0.000 0.000 0.263 14 M C 2.509 178.767 176.300 -0.070 0.000 1.062 14 M CA 1.049 56.318 55.300 -0.051 0.000 1.105 14 M CB -0.590 31.980 32.600 -0.051 0.000 1.385 14 M HN 0.242 nan 8.290 nan 0.000 0.417 15 R N -1.027 119.445 120.500 -0.046 0.000 2.200 15 R HA 0.014 4.354 4.340 -0.000 0.000 0.208 15 R C 1.327 177.609 176.300 -0.029 0.000 1.033 15 R CA 0.615 56.689 56.100 -0.043 0.000 1.000 15 R CB 0.115 30.402 30.300 -0.022 0.000 0.906 15 R HN 0.347 nan 8.270 nan 0.000 0.462 16 R N 0.156 120.645 120.500 -0.018 0.000 2.507 16 R HA 0.105 4.445 4.340 -0.000 0.000 0.298 16 R C 1.515 177.824 176.300 0.014 0.000 0.999 16 R CA 0.215 56.318 56.100 0.005 0.000 1.082 16 R CB 0.674 30.976 30.300 0.004 0.000 1.246 16 R HN 0.155 nan 8.270 nan 0.000 0.553 17 S N -0.185 115.509 115.700 -0.010 0.000 2.383 17 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 17 S C 1.379 176.050 174.600 0.118 0.000 1.026 17 S CA 0.888 59.091 58.200 0.005 0.000 0.981 17 S CB -0.316 62.831 63.200 -0.088 0.000 0.818 17 S HN 0.496 nan 8.310 nan 0.000 0.472 18 H N 1.119 120.188 119.070 -0.000 0.000 2.538 18 H HA 0.300 4.856 4.556 -0.000 0.000 0.286 18 H C -0.771 174.557 175.328 -0.001 0.000 1.035 18 H CA -0.527 55.521 56.048 -0.000 0.000 1.169 18 H CB 0.167 29.929 29.762 -0.000 0.000 1.417 18 H HN 0.385 nan 8.280 nan 0.000 0.567 19 D N 0.931 121.397 120.400 0.110 0.000 2.198 19 D HA 0.556 5.196 4.640 -0.000 0.000 0.245 19 D C -0.299 176.024 176.300 0.037 0.000 1.079 19 D CA -0.108 53.928 54.000 0.059 0.000 0.854 19 D CB 1.824 42.648 40.800 0.041 0.000 1.148 19 D HN 0.378 nan 8.370 nan 0.000 0.456 20 A N 1.137 123.970 122.820 0.022 0.000 2.511 20 A HA 0.811 5.131 4.320 -0.000 0.000 0.293 20 A C -1.705 175.882 177.584 0.006 0.000 1.098 20 A CA -0.819 51.225 52.037 0.012 0.000 0.643 20 A CB 0.822 19.827 19.000 0.008 0.000 1.302 20 A HN 0.569 nan 8.150 nan 0.000 0.446 21 L N -3.458 117.767 121.223 0.003 0.000 2.765 21 L HA 1.004 5.344 4.340 -0.000 0.000 0.263 21 L C -0.625 176.243 176.870 -0.002 0.000 1.068 21 L CA -0.805 54.035 54.840 -0.000 0.000 0.903 21 L CB 1.576 43.635 42.059 0.001 0.000 1.512 21 L HN 0.759 nan 8.230 nan 0.000 0.404 22 T N -0.977 113.574 114.554 -0.004 0.000 2.754 22 T HA 0.813 5.163 4.350 -0.000 0.000 0.296 22 T C -0.101 174.595 174.700 -0.007 0.000 1.205 22 T CA 0.101 62.197 62.100 -0.006 0.000 1.009 22 T CB 1.897 70.759 68.868 -0.009 0.000 1.368 22 T HN 1.036 nan 8.240 nan 0.000 0.509 23 A N 0.078 122.893 122.820 -0.008 0.000 2.631 23 A HA 0.505 4.825 4.320 -0.000 0.000 0.258 23 A C 0.625 178.204 177.584 -0.008 0.000 1.027 23 A CA 0.241 52.273 52.037 -0.007 0.000 1.015 23 A CB 0.150 19.149 19.000 -0.002 0.000 1.206 23 A HN 1.061 nan 8.150 nan 0.000 0.556 24 V N -3.601 116.304 119.914 -0.014 0.000 3.509 24 V HA 0.248 4.368 4.120 -0.000 0.000 0.286 24 V C 0.600 176.668 176.094 -0.044 0.000 1.618 24 V CA 0.701 62.989 62.300 -0.019 0.000 1.088 24 V CB -0.959 30.862 31.823 -0.003 0.000 0.909 24 V HN 1.400 nan 8.190 nan 0.000 0.429 25 T N -0.648 113.883 114.554 -0.038 0.000 3.704 25 T HA -0.254 4.096 4.350 -0.000 0.000 0.388 25 T C 0.468 175.141 174.700 -0.045 0.000 0.763 25 T CA 0.972 63.047 62.100 -0.041 0.000 2.005 25 T CB -2.914 65.927 68.868 -0.045 0.000 1.752 25 T HN 2.112 nan 8.240 nan 0.000 0.747 26 S N -0.565 115.116 115.700 -0.033 0.000 3.330 26 S HA -0.189 4.281 4.470 -0.000 0.000 0.630 26 S C 0.465 175.044 174.600 -0.036 0.000 2.776 26 S CA 0.466 58.647 58.200 -0.031 0.000 3.494 26 S CB -0.974 62.207 63.200 -0.032 0.000 0.291 26 S HN 1.128 nan 8.310 nan 0.000 1.451 27 L N 0.890 122.091 121.223 -0.037 0.000 2.418 27 L HA 0.640 4.980 4.340 -0.000 0.000 0.265 27 L C 0.469 177.302 176.870 -0.061 0.000 1.143 27 L CA -0.021 54.799 54.840 -0.033 0.000 0.809 27 L CB 1.433 43.479 42.059 -0.023 0.000 1.124 27 L HN 0.626 nan 8.230 nan 0.000 0.456 28 S N 0.877 116.552 115.700 -0.041 0.000 2.548 28 S HA 0.825 5.295 4.470 -0.000 0.000 0.286 28 S C -0.879 173.743 174.600 0.037 0.000 1.098 28 S CA -0.561 57.603 58.200 -0.060 0.000 0.930 28 S CB 1.713 64.787 63.200 -0.210 0.000 1.070 28 S HN 0.269 nan 8.310 nan 0.000 0.480 29 V N 2.625 122.559 119.914 0.034 0.000 3.074 29 V HA 0.655 4.775 4.120 -0.000 0.000 0.314 29 V C -1.099 175.051 176.094 0.094 0.000 1.117 29 V CA -0.893 61.446 62.300 0.065 0.000 1.014 29 V CB 2.261 34.099 31.823 0.024 0.000 1.057 29 V HN 0.868 nan 8.190 nan 0.000 0.438 30 D N -0.335 120.129 120.400 0.107 0.000 2.527 30 D HA 0.510 5.150 4.640 -0.000 0.000 0.233 30 D C 0.353 176.686 176.300 0.055 0.000 1.063 30 D CA -0.670 53.388 54.000 0.096 0.000 0.880 30 D CB 2.136 43.028 40.800 0.154 0.000 1.457 30 D HN 0.667 nan 8.370 nan 0.000 0.475 31 K N -1.376 119.040 120.400 0.028 0.000 2.354 31 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 31 K C 0.725 177.325 176.600 0.000 0.000 1.038 31 K CA 0.235 56.525 56.287 0.005 0.000 1.052 31 K CB 0.324 32.815 32.500 -0.015 0.000 0.861 31 K HN 0.335 nan 8.250 nan 0.000 0.535 32 T N -2.955 111.613 114.554 0.022 0.000 3.044 32 T HA 0.315 4.665 4.350 -0.000 0.000 0.260 32 T C 0.849 175.589 174.700 0.067 0.000 1.019 32 T CA -0.459 61.630 62.100 -0.018 0.000 0.921 32 T CB 0.440 69.294 68.868 -0.023 0.000 1.053 32 T HN 0.035 nan 8.240 nan 0.000 0.533 33 S N -0.019 115.753 115.700 0.120 0.000 4.019 33 S HA 0.735 5.205 4.470 -0.000 0.000 0.199 33 S C 1.090 175.738 174.600 0.081 0.000 1.177 33 S CA -0.033 58.253 58.200 0.143 0.000 1.478 33 S CB 0.632 63.932 63.200 0.166 0.000 1.580 33 S HN 0.489 nan 8.310 nan 0.000 0.766 34 G N 0.442 109.289 108.800 0.079 0.000 4.469 34 G HA2 0.133 4.093 3.960 -0.000 0.000 0.183 34 G HA3 0.133 4.093 3.960 -0.000 0.000 0.183 34 G C -0.399 174.550 174.900 0.083 0.000 0.797 34 G CA -0.322 44.816 45.100 0.064 0.000 0.770 34 G HN 0.401 nan 8.290 nan 0.000 0.484 35 E N 1.583 121.838 120.200 0.091 0.000 2.465 35 E HA 0.202 4.552 4.350 -0.000 0.000 0.260 35 E C 0.060 176.845 176.600 0.310 0.000 0.980 35 E CA -0.028 56.420 56.400 0.081 0.000 0.927 35 E CB 0.477 30.047 29.700 -0.217 0.000 0.934 35 E HN 0.261 nan 8.360 nan 0.000 0.459 36 K N 4.551 125.090 120.400 0.232 0.000 2.227 36 K HA 0.099 4.419 4.320 -0.000 0.000 0.280 36 K C -0.091 176.690 176.600 0.301 0.000 1.041 36 K CA -0.235 56.180 56.287 0.214 0.000 0.905 36 K CB 0.439 32.996 32.500 0.096 0.000 1.068 36 K HN 0.756 nan 8.250 nan 0.000 0.470 37 H N 2.519 121.597 119.070 0.013 0.000 1.795 37 H HA 0.073 4.629 4.556 -0.000 0.000 0.117 37 H C -1.111 174.205 175.328 -0.020 0.000 1.132 37 H CA -0.232 55.815 56.048 -0.001 0.000 0.513 37 H CB 0.036 29.811 29.762 0.022 0.000 0.352 37 H HN 0.379 nan 8.280 nan 0.000 0.221 38 L N 2.064 122.952 121.223 -0.559 0.000 3.882 38 L HA 0.355 4.695 4.340 -0.000 0.000 0.266 38 L C -1.232 175.269 176.870 -0.615 0.000 1.003 38 L CA -0.279 54.284 54.840 -0.461 0.000 1.166 38 L CB 1.161 43.037 42.059 -0.304 0.000 1.952 38 L HN 0.364 nan 8.230 nan 0.000 0.567 39 R N 3.361 123.688 120.500 -0.288 0.000 2.734 39 R HA 0.363 4.703 4.340 -0.000 0.000 0.266 39 R C -0.328 175.929 176.300 -0.072 0.000 1.044 39 R CA 0.148 56.105 56.100 -0.238 0.000 1.128 39 R CB -0.064 30.106 30.300 -0.217 0.000 1.010 39 R HN 0.787 nan 8.270 nan 0.000 0.461 40 H N -0.697 118.369 119.070 -0.006 0.000 2.394 40 H HA -0.240 4.316 4.556 -0.000 0.000 0.322 40 H C -0.739 174.795 175.328 0.342 0.000 1.012 40 H CA 0.979 57.071 56.048 0.074 0.000 1.084 40 H CB -1.467 28.345 29.762 0.083 0.000 1.597 40 H HN 0.574 nan 8.280 nan 0.000 0.375 41 H N -0.410 118.890 119.070 0.383 0.000 2.996 41 H HA 0.457 5.013 4.556 -0.000 0.000 0.368 41 H C -0.608 175.123 175.328 0.671 0.000 1.185 41 H CA -0.981 55.372 56.048 0.508 0.000 1.160 41 H CB 0.996 30.939 29.762 0.303 0.000 1.820 41 H HN 0.259 nan 8.280 nan 0.000 0.547 42 I N 4.550 124.878 120.570 -0.404 0.000 2.436 42 I HA 0.108 4.277 4.170 -0.000 0.000 0.289 42 I C 0.972 176.961 176.117 -0.213 0.000 1.083 42 I CA -0.262 60.910 61.300 -0.213 0.000 1.372 42 I CB 0.777 38.508 38.000 -0.447 0.000 1.408 42 I HN 0.706 nan 8.210 nan 0.000 0.516 43 T N 2.715 117.251 114.554 -0.031 0.000 2.667 43 T HA 0.237 4.587 4.350 -0.000 0.000 0.305 43 T C 1.058 175.670 174.700 -0.147 0.000 1.022 43 T CA -0.164 61.852 62.100 -0.139 0.000 0.995 43 T CB 1.208 69.993 68.868 -0.138 0.000 1.026 43 T HN 0.666 nan 8.240 nan 0.000 0.527 44 A N -0.398 122.332 122.820 -0.150 0.000 2.275 44 A HA 0.174 4.494 4.320 -0.000 0.000 0.212 44 A C 1.543 179.013 177.584 -0.190 0.000 1.201 44 A CA 0.018 51.978 52.037 -0.129 0.000 0.843 44 A CB -0.304 18.647 19.000 -0.082 0.000 0.873 44 A HN 0.853 nan 8.150 nan 0.000 0.492 45 D N -0.050 120.193 120.400 -0.261 0.000 2.328 45 D HA 0.173 4.813 4.640 -0.000 0.000 0.226 45 D C 1.188 176.889 176.300 -0.999 0.000 1.066 45 D CA 0.903 54.631 54.000 -0.454 0.000 0.861 45 D CB 0.116 40.761 40.800 -0.259 0.000 0.912 45 D HN 0.529 nan 8.370 nan 0.000 0.521 46 G N 1.351 109.802 108.800 -0.582 0.000 2.198 46 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 46 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 46 G C -0.200 174.437 174.900 -0.439 0.000 1.025 46 G CA -0.104 44.707 45.100 -0.483 0.000 0.769 46 G HN 0.459 nan 8.290 nan 0.000 0.507 47 Y N -0.827 119.486 120.300 0.022 0.000 2.426 47 Y HA 0.494 5.044 4.550 0.000 0.000 0.325 47 Y C 0.948 176.918 175.900 0.117 0.000 0.989 47 Y CA -1.409 56.724 58.100 0.056 0.000 1.284 47 Y CB 0.944 39.424 38.460 0.033 0.000 1.104 47 Y HN 0.149 nan 8.280 nan 0.000 0.481 48 Y N 4.342 124.708 120.300 0.111 0.000 2.460 48 Y HA 0.001 4.551 4.550 -0.000 0.000 0.249 48 Y C 1.833 177.796 175.900 0.105 0.000 1.024 48 Y CA 1.056 59.200 58.100 0.074 0.000 1.044 48 Y CB 0.224 38.701 38.460 0.028 0.000 1.034 48 Y HN 0.497 nan 8.280 nan 0.000 0.470 49 R N 1.032 121.671 120.500 0.231 0.000 2.449 49 R HA 0.437 4.777 4.340 -0.000 0.000 0.262 49 R C 0.665 177.033 176.300 0.113 0.000 1.006 49 R CA 0.504 56.654 56.100 0.083 0.000 1.104 49 R CB -0.347 29.996 30.300 0.072 0.000 1.206 49 R HN 0.620 nan 8.270 nan 0.000 0.538 50 G N 1.334 110.249 108.800 0.192 0.000 2.601 50 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.224 50 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.224 50 G C -0.976 174.109 174.900 0.308 0.000 1.171 50 G CA -0.402 44.798 45.100 0.167 0.000 1.009 50 G HN 0.509 nan 8.290 nan 0.000 0.589 51 R N -0.983 119.636 120.500 0.199 0.000 3.967 51 R HA -0.144 4.196 4.340 -0.000 0.000 0.450 51 R C 1.086 177.530 176.300 0.241 0.000 0.241 51 R CA 1.252 57.456 56.100 0.173 0.000 1.421 51 R CB -0.850 29.528 30.300 0.130 0.000 1.115 51 R HN 1.170 nan 8.270 nan 0.000 0.508 52 K N 0.406 120.887 120.400 0.135 0.000 2.410 52 K HA 0.198 4.518 4.320 -0.000 0.000 0.200 52 K C 0.722 177.335 176.600 0.021 0.000 1.023 52 K CA 0.310 56.658 56.287 0.103 0.000 1.149 52 K CB 0.263 32.801 32.500 0.063 0.000 0.859 52 K HN 0.389 nan 8.250 nan 0.000 0.514 53 V N -0.348 119.574 119.914 0.012 0.000 3.032 53 V HA -0.083 4.037 4.120 -0.000 0.000 0.307 53 V C 1.203 177.237 176.094 -0.100 0.000 1.097 53 V CA -0.487 61.784 62.300 -0.048 0.000 1.191 53 V CB -0.261 31.523 31.823 -0.064 0.000 0.964 53 V HN 0.357 nan 8.190 nan 0.000 0.494 54 I N 0.902 121.413 120.570 -0.100 0.000 4.828 54 I HA -0.328 3.842 4.170 -0.000 0.000 0.040 54 I C 1.250 177.322 176.117 -0.076 0.000 0.633 54 I CA 2.838 64.081 61.300 -0.095 0.000 0.495 54 I CB -2.438 35.494 38.000 -0.113 0.000 0.501 54 I HN 1.401 nan 8.210 nan 0.000 0.152 55 A N 0.185 122.950 122.820 -0.092 0.000 2.577 55 A HA 0.329 4.649 4.320 -0.000 0.000 0.195 55 A C 0.634 178.176 177.584 -0.070 0.000 1.407 55 A CA 0.091 52.090 52.037 -0.064 0.000 1.056 55 A CB 0.375 19.345 19.000 -0.050 0.000 1.165 55 A HN 0.416 nan 8.150 nan 0.000 0.472 56 K N 0.000 120.315 120.400 -0.142 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.193 56.287 -0.157 0.000 0.000 56 K CB 0.000 32.297 32.500 -0.338 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000