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 2j6k_1_E DATA FIRST_RESID 2 DATA SEQUENCE VDYIVEYDYD AVHDDELTIR VGEIIRNVKK LQEEGWLEGE LNGRRGMFPD DATA SEQUENCE NFVKEIK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.209 176.094 0.192 0.000 1.182 2 V CA 0.000 62.373 62.300 0.122 0.000 1.235 2 V CB 0.000 31.919 31.823 0.160 0.000 1.184 3 D N 2.550 123.038 120.400 0.148 0.000 2.228 3 D HA 0.695 5.335 4.640 0.001 0.000 0.247 3 D C -0.934 175.503 176.300 0.229 0.000 0.995 3 D CA -0.030 54.085 54.000 0.191 0.000 0.903 3 D CB 1.937 42.795 40.800 0.097 0.000 1.205 3 D HN 0.461 nan 8.370 nan 0.000 0.459 4 Y N -0.014 120.315 120.300 0.047 0.000 2.524 4 Y HA 0.472 5.022 4.550 0.001 0.000 0.344 4 Y C -0.102 175.805 175.900 0.012 0.000 1.012 4 Y CA -1.142 56.988 58.100 0.050 0.000 1.068 4 Y CB 2.261 40.786 38.460 0.108 0.000 1.249 4 Y HN 0.202 nan 8.280 nan 0.000 0.468 5 I N 2.617 123.268 120.570 0.135 0.000 2.392 5 I HA 0.434 4.604 4.170 0.001 0.000 0.295 5 I C -1.082 175.080 176.117 0.076 0.000 0.985 5 I CA -0.754 60.584 61.300 0.063 0.000 1.221 5 I CB 0.845 38.851 38.000 0.009 0.000 1.366 5 I HN 0.306 nan 8.210 nan 0.000 0.467 6 V N 8.158 128.090 119.914 0.029 0.000 2.455 6 V HA 0.148 4.269 4.120 0.001 0.000 0.273 6 V C 0.833 176.922 176.094 -0.008 0.000 1.045 6 V CA 0.121 62.441 62.300 0.033 0.000 0.976 6 V CB 0.880 32.704 31.823 0.002 0.000 0.993 6 V HN 0.830 nan 8.190 nan 0.000 0.475 7 E N 3.290 123.485 120.200 -0.008 0.000 2.413 7 E HA 0.156 4.507 4.350 0.001 0.000 0.203 7 E C -0.903 175.330 176.600 -0.612 0.000 0.957 7 E CA 0.481 56.711 56.400 -0.284 0.000 0.950 7 E CB 0.813 30.343 29.700 -0.283 0.000 0.957 7 E HN 0.732 nan 8.360 nan 0.000 0.497 8 Y N 0.681 121.050 120.300 0.115 0.000 2.470 8 Y HA 0.186 4.737 4.550 0.001 0.000 0.341 8 Y C -0.407 175.690 175.900 0.328 0.000 1.021 8 Y CA -1.416 56.782 58.100 0.162 0.000 1.025 8 Y CB 1.197 39.678 38.460 0.036 0.000 1.266 8 Y HN -0.221 nan 8.280 nan 0.000 0.448 9 D N 1.992 122.621 120.400 0.381 0.000 2.525 9 D HA -0.067 4.574 4.640 0.001 0.000 0.235 9 D C -0.952 175.583 176.300 0.391 0.000 1.137 9 D CA 1.100 55.275 54.000 0.290 0.000 0.868 9 D CB 0.449 41.358 40.800 0.183 0.000 1.180 9 D HN 0.547 nan 8.370 nan 0.000 0.465 10 Y N 1.030 121.353 120.300 0.039 0.000 2.477 10 Y HA 0.235 4.785 4.550 0.001 0.000 0.347 10 Y C -1.294 174.543 175.900 -0.106 0.000 0.981 10 Y CA -0.955 57.029 58.100 -0.195 0.000 1.033 10 Y CB 1.716 39.838 38.460 -0.563 0.000 1.245 10 Y HN 0.119 nan 8.280 nan 0.000 0.455 11 D N 4.582 124.421 120.400 -0.935 0.000 2.344 11 D HA 0.434 5.075 4.640 0.001 0.000 0.239 11 D C -0.641 175.160 176.300 -0.832 0.000 1.064 11 D CA -0.187 53.436 54.000 -0.628 0.000 0.829 11 D CB 1.801 42.395 40.800 -0.343 0.000 1.129 11 D HN 0.786 nan 8.370 nan 0.000 0.506 12 A N 1.954 124.557 122.820 -0.361 0.000 2.540 12 A HA 0.139 4.460 4.320 0.001 0.000 0.239 12 A C 1.107 178.615 177.584 -0.125 0.000 1.061 12 A CA -0.012 51.962 52.037 -0.104 0.000 0.758 12 A CB 0.507 19.532 19.000 0.042 0.000 0.991 12 A HN 0.473 nan 8.150 nan 0.000 0.502 13 V N 3.218 123.101 119.914 -0.051 0.000 3.379 13 V HA 0.131 4.252 4.120 0.001 0.000 0.249 13 V C 0.611 176.519 176.094 -0.309 0.000 1.184 13 V CA 0.803 63.006 62.300 -0.162 0.000 1.106 13 V CB -0.396 31.362 31.823 -0.107 0.000 0.826 13 V HN 0.873 nan 8.190 nan 0.000 0.465 14 H N -0.412 118.675 119.070 0.027 0.000 2.731 14 H HA 0.321 4.878 4.556 0.001 0.000 0.368 14 H C 0.122 175.462 175.328 0.020 0.000 1.168 14 H CA -0.632 55.421 56.048 0.008 0.000 1.181 14 H CB 1.752 31.504 29.762 -0.017 0.000 1.743 14 H HN 0.036 nan 8.280 nan 0.000 0.547 15 D N 0.593 121.075 120.400 0.137 0.000 2.182 15 D HA -0.150 4.491 4.640 0.001 0.000 0.201 15 D C 0.837 177.189 176.300 0.086 0.000 0.986 15 D CA 1.444 55.494 54.000 0.083 0.000 0.847 15 D CB -0.107 40.727 40.800 0.056 0.000 0.942 15 D HN 0.616 nan 8.370 nan 0.000 0.467 16 D N 0.032 120.485 120.400 0.088 0.000 2.328 16 D HA 0.011 4.651 4.640 0.001 0.000 0.226 16 D C 0.299 176.670 176.300 0.118 0.000 1.066 16 D CA 0.030 54.070 54.000 0.067 0.000 0.861 16 D CB -0.294 40.511 40.800 0.008 0.000 0.912 16 D HN 0.171 nan 8.370 nan 0.000 0.521 17 E N 0.069 120.375 120.200 0.177 0.000 2.248 17 E HA 0.445 4.795 4.350 0.001 0.000 0.272 17 E C -0.328 176.426 176.600 0.258 0.000 1.008 17 E CA -0.794 55.778 56.400 0.286 0.000 0.856 17 E CB 1.815 31.753 29.700 0.396 0.000 1.120 17 E HN 0.102 nan 8.360 nan 0.000 0.397 18 L N 1.584 123.002 121.223 0.325 0.000 2.325 18 L HA 0.302 4.643 4.340 0.001 0.000 0.279 18 L C -0.021 176.970 176.870 0.201 0.000 1.054 18 L CA -0.502 54.461 54.840 0.205 0.000 0.804 18 L CB 1.623 43.768 42.059 0.144 0.000 1.200 18 L HN 0.493 nan 8.230 nan 0.000 0.436 19 T N 4.794 119.399 114.554 0.085 0.000 2.743 19 T HA 0.538 4.888 4.350 0.001 0.000 0.293 19 T C -0.106 174.605 174.700 0.018 0.000 0.945 19 T CA -0.178 61.941 62.100 0.032 0.000 1.030 19 T CB 0.372 69.228 68.868 -0.020 0.000 0.912 19 T HN 0.415 nan 8.240 nan 0.000 0.483 20 I N 0.455 121.046 120.570 0.034 0.000 2.828 20 I HA 0.814 4.985 4.170 0.001 0.000 0.302 20 I C -0.774 175.363 176.117 0.033 0.000 1.101 20 I CA -1.352 59.945 61.300 -0.004 0.000 1.031 20 I CB 2.161 40.119 38.000 -0.070 0.000 1.231 20 I HN 0.209 nan 8.210 nan 0.000 0.427 21 R N 3.194 123.703 120.500 0.014 0.000 2.686 21 R HA 0.473 4.813 4.340 0.001 0.000 0.283 21 R C -1.108 175.201 176.300 0.016 0.000 0.978 21 R CA -1.115 55.002 56.100 0.028 0.000 0.897 21 R CB 2.581 32.888 30.300 0.012 0.000 1.192 21 R HN 0.610 nan 8.270 nan 0.000 0.457 22 V N 2.274 122.199 119.914 0.019 0.000 2.678 22 V HA -0.015 4.105 4.120 0.001 0.000 0.304 22 V C 1.593 177.672 176.094 -0.027 0.000 1.086 22 V CA 2.305 64.593 62.300 -0.020 0.000 1.246 22 V CB 0.310 32.106 31.823 -0.044 0.000 0.861 22 V HN 1.126 nan 8.190 nan 0.000 0.491 23 G N 3.461 112.240 108.800 -0.035 0.000 2.234 23 G HA2 -0.200 3.761 3.960 0.001 0.000 0.235 23 G HA3 -0.200 3.761 3.960 0.001 0.000 0.235 23 G C 0.080 174.967 174.900 -0.022 0.000 0.997 23 G CA 0.150 45.232 45.100 -0.030 0.000 0.623 23 G HN 0.680 nan 8.290 nan 0.000 0.514 24 E N 0.757 120.944 120.200 -0.022 0.000 2.383 24 E HA 0.410 4.761 4.350 0.001 0.000 0.264 24 E C 0.145 176.731 176.600 -0.024 0.000 1.050 24 E CA -0.395 55.990 56.400 -0.025 0.000 0.896 24 E CB 0.938 30.616 29.700 -0.036 0.000 0.982 24 E HN 0.176 nan 8.360 nan 0.000 0.424 25 I N 4.044 124.604 120.570 -0.016 0.000 2.315 25 I HA 0.152 4.322 4.170 0.001 0.000 0.291 25 I C 0.053 176.163 176.117 -0.012 0.000 1.006 25 I CA -0.588 60.713 61.300 0.002 0.000 1.265 25 I CB 0.403 38.410 38.000 0.012 0.000 1.387 25 I HN 0.342 nan 8.210 nan 0.000 0.475 26 I N 6.885 127.447 120.570 -0.014 0.000 2.371 26 I HA 0.279 4.449 4.170 0.001 0.000 0.290 26 I C 0.763 176.915 176.117 0.059 0.000 1.028 26 I CA -0.424 60.851 61.300 -0.042 0.000 1.345 26 I CB 0.159 38.047 38.000 -0.185 0.000 1.407 26 I HN 0.480 nan 8.210 nan 0.000 0.501 27 R N 4.496 125.026 120.500 0.051 0.000 2.540 27 R HA 0.340 4.680 4.340 0.001 0.000 0.287 27 R C 0.174 176.528 176.300 0.090 0.000 0.980 27 R CA -0.790 55.355 56.100 0.074 0.000 0.966 27 R CB 0.925 31.255 30.300 0.048 0.000 1.106 27 R HN 0.754 nan 8.270 nan 0.000 0.480 28 N N 0.320 119.081 118.700 0.102 0.000 2.708 28 N HA -0.187 4.554 4.740 0.001 0.000 0.255 28 N C -0.468 175.104 175.510 0.103 0.000 1.046 28 N CA 0.259 53.364 53.050 0.093 0.000 0.715 28 N CB -0.203 38.324 38.487 0.066 0.000 0.895 28 N HN 0.515 nan 8.380 nan 0.000 0.545 29 V N -0.351 119.644 119.914 0.136 0.000 2.732 29 V HA 0.517 4.637 4.120 0.001 0.000 0.297 29 V C 0.205 176.334 176.094 0.058 0.000 1.060 29 V CA 0.092 62.443 62.300 0.086 0.000 1.038 29 V CB 1.508 33.317 31.823 -0.023 0.000 1.003 29 V HN 0.228 nan 8.190 nan 0.000 0.481 30 K N 3.794 124.197 120.400 0.004 0.000 2.375 30 K HA 0.538 4.859 4.320 0.001 0.000 0.249 30 K C -0.845 175.728 176.600 -0.044 0.000 0.942 30 K CA -0.948 55.340 56.287 0.002 0.000 0.806 30 K CB 1.984 34.490 32.500 0.009 0.000 1.227 30 K HN 0.614 nan 8.250 nan 0.000 0.430 31 K N 2.018 122.408 120.400 -0.018 0.000 2.237 31 K HA 0.317 4.638 4.320 0.001 0.000 0.270 31 K C -0.203 176.381 176.600 -0.027 0.000 1.015 31 K CA -0.149 56.120 56.287 -0.029 0.000 0.949 31 K CB 0.618 33.119 32.500 0.003 0.000 0.976 31 K HN 0.453 nan 8.250 nan 0.000 0.472 32 L N 1.909 123.116 121.223 -0.027 0.000 2.334 32 L HA 0.233 4.573 4.340 0.001 0.000 0.270 32 L C 1.635 178.502 176.870 -0.004 0.000 1.018 32 L CA -0.448 54.382 54.840 -0.016 0.000 0.811 32 L CB 1.352 43.404 42.059 -0.013 0.000 1.271 32 L HN 0.579 nan 8.230 nan 0.000 0.443 33 Q N -0.132 119.661 119.800 -0.012 0.000 2.369 33 Q HA -0.081 4.260 4.340 0.001 0.000 0.206 33 Q C 0.091 176.091 176.000 -0.001 0.000 0.963 33 Q CA 0.658 56.457 55.803 -0.007 0.000 0.894 33 Q CB 0.231 28.961 28.738 -0.013 0.000 0.965 33 Q HN 0.431 nan 8.270 nan 0.000 0.475 34 E N 1.752 121.949 120.200 -0.005 0.000 2.351 34 E HA -0.041 4.309 4.350 0.001 0.000 0.266 34 E C -0.701 175.954 176.600 0.090 0.000 1.031 34 E CA -0.153 56.256 56.400 0.015 0.000 0.911 34 E CB 0.506 30.175 29.700 -0.052 0.000 0.986 34 E HN 0.075 nan 8.360 nan 0.000 0.446 35 E N 3.031 123.284 120.200 0.088 0.000 2.360 35 E HA 0.196 4.546 4.350 0.001 0.000 0.269 35 E C 0.595 177.293 176.600 0.165 0.000 1.022 35 E CA 0.782 57.237 56.400 0.093 0.000 0.887 35 E CB 0.501 30.235 29.700 0.058 0.000 0.990 35 E HN 0.734 nan 8.360 nan 0.000 0.426 36 G N 3.279 112.129 108.800 0.083 0.000 2.176 36 G HA2 -0.245 3.716 3.960 0.001 0.000 0.232 36 G HA3 -0.245 3.716 3.960 0.001 0.000 0.232 36 G C -0.714 174.019 174.900 -0.278 0.000 0.986 36 G CA -0.032 45.048 45.100 -0.034 0.000 0.643 36 G HN 0.477 nan 8.290 nan 0.000 0.522 37 W N 0.061 121.273 121.300 -0.146 0.000 2.736 37 W HA 0.809 5.470 4.660 0.000 0.000 0.335 37 W C 0.128 176.435 176.519 -0.353 0.000 1.059 37 W CA -0.921 56.272 57.345 -0.253 0.000 1.226 37 W CB 1.379 30.717 29.460 -0.203 0.000 1.416 37 W HN 0.092 nan 8.180 nan 0.000 0.505 38 L N 1.645 122.590 121.223 -0.463 0.000 2.333 38 L HA 0.591 4.931 4.340 0.001 0.000 0.263 38 L C -0.373 176.059 176.870 -0.730 0.000 1.014 38 L CA -1.208 53.241 54.840 -0.651 0.000 0.820 38 L CB 2.279 43.770 42.059 -0.947 0.000 1.352 38 L HN 0.335 nan 8.230 nan 0.000 0.421 39 E N 0.004 119.985 120.200 -0.366 0.000 2.222 39 E HA 0.725 5.076 4.350 0.001 0.000 0.267 39 E C -1.049 175.612 176.600 0.102 0.000 0.884 39 E CA -0.489 55.859 56.400 -0.086 0.000 0.764 39 E CB 2.464 32.150 29.700 -0.024 0.000 1.169 39 E HN 0.749 nan 8.360 nan 0.000 0.413 40 G N 2.333 111.321 108.800 0.314 0.000 2.550 40 G HA2 0.185 4.146 3.960 0.001 0.000 0.293 40 G HA3 0.185 4.146 3.960 0.001 0.000 0.293 40 G C -1.629 173.375 174.900 0.174 0.000 1.402 40 G CA -0.677 44.577 45.100 0.256 0.000 0.784 40 G HN 0.465 nan 8.290 nan 0.000 0.482 41 E N -0.477 119.779 120.200 0.094 0.000 2.158 41 E HA 0.589 4.940 4.350 0.001 0.000 0.271 41 E C -1.665 174.942 176.600 0.012 0.000 0.911 41 E CA -0.696 55.735 56.400 0.052 0.000 0.767 41 E CB 1.859 31.586 29.700 0.046 0.000 1.120 41 E HN 0.369 nan 8.360 nan 0.000 0.405 42 L N 5.011 126.234 121.223 -0.001 0.000 2.409 42 L HA 0.384 4.725 4.340 0.001 0.000 0.272 42 L C -0.663 176.203 176.870 -0.005 0.000 0.980 42 L CA -0.183 54.644 54.840 -0.022 0.000 0.826 42 L CB 1.481 43.505 42.059 -0.059 0.000 1.268 42 L HN 0.736 nan 8.230 nan 0.000 0.407 43 N N 3.990 122.687 118.700 -0.004 0.000 2.725 43 N HA -0.169 4.571 4.740 0.001 0.000 0.251 43 N C 0.880 176.394 175.510 0.007 0.000 1.031 43 N CA 1.748 54.798 53.050 0.000 0.000 0.720 43 N CB -0.915 37.570 38.487 -0.003 0.000 0.930 43 N HN 1.417 nan 8.380 nan 0.000 0.543 44 G N -0.787 108.020 108.800 0.011 0.000 2.168 44 G HA2 -0.363 3.598 3.960 0.001 0.000 0.263 44 G HA3 -0.363 3.598 3.960 0.001 0.000 0.263 44 G C 0.027 174.938 174.900 0.018 0.000 0.977 44 G CA 0.888 45.997 45.100 0.014 0.000 0.659 44 G HN 0.931 nan 8.290 nan 0.000 0.533 45 R N -0.628 119.885 120.500 0.022 0.000 2.686 45 R HA 0.750 5.091 4.340 0.001 0.000 0.283 45 R C -0.272 176.053 176.300 0.043 0.000 0.978 45 R CA -1.087 55.031 56.100 0.030 0.000 0.897 45 R CB 1.250 31.567 30.300 0.028 0.000 1.192 45 R HN 0.171 nan 8.270 nan 0.000 0.457 46 R N 1.657 122.188 120.500 0.053 0.000 2.407 46 R HA 0.631 4.971 4.340 0.001 0.000 0.303 46 R C -0.548 175.810 176.300 0.096 0.000 0.981 46 R CA -0.640 55.506 56.100 0.075 0.000 0.905 46 R CB 2.168 32.506 30.300 0.063 0.000 1.099 46 R HN 0.909 nan 8.270 nan 0.000 0.459 47 G N 1.694 110.585 108.800 0.151 0.000 2.559 47 G HA2 0.383 4.344 3.960 0.001 0.000 0.291 47 G HA3 0.383 4.344 3.960 0.001 0.000 0.291 47 G C -0.900 174.172 174.900 0.286 0.000 1.424 47 G CA -1.003 44.206 45.100 0.183 0.000 0.786 47 G HN 0.506 nan 8.290 nan 0.000 0.485 48 M N -0.362 119.397 119.600 0.265 0.000 2.444 48 M HA 0.926 5.407 4.480 0.001 0.000 0.319 48 M C -0.694 175.927 176.300 0.536 0.000 1.183 48 M CA -0.606 54.858 55.300 0.273 0.000 1.032 48 M CB 1.426 34.125 32.600 0.165 0.000 1.569 48 M HN 0.699 nan 8.290 nan 0.000 0.468 49 F N -2.339 117.758 119.950 0.244 0.000 2.719 49 F HA 0.801 5.329 4.527 0.001 0.000 0.309 49 F C -3.285 171.968 175.800 -0.912 0.000 1.138 49 F CA -2.527 55.302 58.000 -0.286 0.000 0.943 49 F CB 0.380 39.224 39.000 -0.261 0.000 1.304 49 F HN 0.322 nan 8.300 nan 0.000 0.445 50 P HA 0.179 nan 4.420 nan 0.000 0.279 50 P C -0.097 176.900 177.300 -0.505 0.000 1.239 50 P CA -0.052 62.185 63.100 -1.438 0.000 0.789 50 P CB 0.887 31.903 31.700 -1.140 0.000 0.933 51 D N 1.691 121.846 120.400 -0.408 0.000 2.348 51 D HA -0.152 4.489 4.640 0.001 0.000 0.216 51 D C 0.757 177.082 176.300 0.040 0.000 0.970 51 D CA 0.989 54.912 54.000 -0.128 0.000 0.889 51 D CB -0.831 39.906 40.800 -0.104 0.000 0.912 51 D HN 0.268 nan 8.370 nan 0.000 0.524 52 N N 0.032 118.742 118.700 0.017 0.000 2.398 52 N HA -0.064 4.677 4.740 0.001 0.000 0.188 52 N C 0.452 175.914 175.510 -0.080 0.000 1.122 52 N CA -0.074 52.954 53.050 -0.035 0.000 0.866 52 N CB -0.797 37.603 38.487 -0.144 0.000 0.970 52 N HN 0.169 nan 8.380 nan 0.000 0.462 53 F N 0.667 120.636 119.950 0.030 0.000 2.765 53 F HA 0.218 4.745 4.527 0.001 0.000 0.302 53 F C 1.022 176.944 175.800 0.203 0.000 1.111 53 F CA -0.366 57.728 58.000 0.157 0.000 1.359 53 F CB 0.284 39.331 39.000 0.077 0.000 1.097 53 F HN -0.073 nan 8.300 nan 0.000 0.577 54 V N -2.824 117.288 119.914 0.330 0.000 3.181 54 V HA 0.598 4.719 4.120 0.001 0.000 0.308 54 V C -0.948 175.331 176.094 0.308 0.000 1.214 54 V CA -1.231 61.265 62.300 0.327 0.000 1.053 54 V CB 2.368 34.459 31.823 0.447 0.000 1.069 54 V HN -0.082 nan 8.190 nan 0.000 0.441 55 K N 0.909 121.447 120.400 0.231 0.000 2.482 55 K HA 0.410 4.731 4.320 0.001 0.000 0.251 55 K C -0.700 175.732 176.600 -0.280 0.000 0.936 55 K CA -0.452 55.848 56.287 0.022 0.000 0.791 55 K CB 2.581 35.078 32.500 -0.005 0.000 1.213 55 K HN 1.036 nan 8.250 nan 0.000 0.428 56 E N 4.115 123.949 120.200 -0.610 0.000 2.417 56 E HA 0.027 4.378 4.350 0.001 0.000 0.261 56 E C -0.561 175.815 176.600 -0.373 0.000 1.000 56 E CA -0.082 55.795 56.400 -0.873 0.000 0.919 56 E CB 0.466 29.791 29.700 -0.626 0.000 0.955 56 E HN 0.396 nan 8.360 nan 0.000 0.455 57 I N 5.534 125.936 120.570 -0.280 0.000 2.371 57 I HA 0.125 4.296 4.170 0.001 0.000 0.290 57 I C 0.570 176.625 176.117 -0.102 0.000 1.028 57 I CA 0.082 61.304 61.300 -0.130 0.000 1.345 57 I CB 0.707 38.666 38.000 -0.068 0.000 1.407 57 I HN 0.378 nan 8.210 nan 0.000 0.501 58 K N 0.000 120.354 120.400 -0.076 0.000 2.780 58 K HA 0.000 4.321 4.320 0.001 0.000 0.191 58 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 58 K CB 0.000 32.467 32.500 -0.056 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543