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_G 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 0.000 176.227 176.094 0.222 0.000 1.182 2 V CA 0.000 62.386 62.300 0.143 0.000 1.235 2 V CB 0.000 31.931 31.823 0.181 0.000 1.184 3 D N 2.871 123.372 120.400 0.168 0.000 2.193 3 D HA 0.631 5.271 4.640 -0.000 0.000 0.249 3 D C -0.794 175.665 176.300 0.266 0.000 1.034 3 D CA 0.067 54.196 54.000 0.215 0.000 0.902 3 D CB 1.777 42.643 40.800 0.110 0.000 1.182 3 D HN 0.487 nan 8.370 nan 0.000 0.436 4 Y N 0.187 120.533 120.300 0.078 0.000 2.468 4 Y HA 0.450 5.000 4.550 -0.000 0.000 0.342 4 Y C 0.261 176.185 175.900 0.040 0.000 1.021 4 Y CA -1.149 56.999 58.100 0.080 0.000 1.079 4 Y CB 2.228 40.779 38.460 0.152 0.000 1.226 4 Y HN 0.186 nan 8.280 nan 0.000 0.460 5 I N 2.558 123.217 120.570 0.149 0.000 2.385 5 I HA 0.351 4.521 4.170 -0.000 0.000 0.294 5 I C -0.920 175.252 176.117 0.091 0.000 0.988 5 I CA -0.731 60.615 61.300 0.078 0.000 1.265 5 I CB 0.831 38.843 38.000 0.021 0.000 1.388 5 I HN 0.306 nan 8.210 nan 0.000 0.480 6 V N 8.162 128.100 119.914 0.041 0.000 2.508 6 V HA 0.137 4.257 4.120 -0.000 0.000 0.281 6 V C 0.847 176.944 176.094 0.005 0.000 1.041 6 V CA -0.010 62.316 62.300 0.043 0.000 1.016 6 V CB 0.927 32.752 31.823 0.004 0.000 0.984 6 V HN 0.787 nan 8.190 nan 0.000 0.478 7 E N 3.356 123.562 120.200 0.009 0.000 2.413 7 E HA 0.150 4.500 4.350 -0.000 0.000 0.203 7 E C -0.838 175.419 176.600 -0.571 0.000 0.957 7 E CA 0.521 56.763 56.400 -0.264 0.000 0.950 7 E CB 0.863 30.413 29.700 -0.250 0.000 0.957 7 E HN 0.738 nan 8.360 nan 0.000 0.497 8 Y N 0.809 121.209 120.300 0.167 0.000 2.441 8 Y HA 0.187 4.737 4.550 -0.000 0.000 0.334 8 Y C -0.411 175.679 175.900 0.317 0.000 1.061 8 Y CA -1.346 56.890 58.100 0.227 0.000 1.032 8 Y CB 1.265 39.855 38.460 0.217 0.000 1.266 8 Y HN -0.238 nan 8.280 nan 0.000 0.441 9 D N 2.189 122.801 120.400 0.354 0.000 2.533 9 D HA -0.067 4.573 4.640 -0.000 0.000 0.236 9 D C -0.939 175.521 176.300 0.266 0.000 1.137 9 D CA 1.014 55.153 54.000 0.231 0.000 0.867 9 D CB 0.515 41.401 40.800 0.144 0.000 1.170 9 D HN 0.534 nan 8.370 nan 0.000 0.474 10 Y N 1.134 121.391 120.300 -0.072 0.000 2.425 10 Y HA 0.209 4.759 4.550 -0.000 0.000 0.344 10 Y C -0.981 174.821 175.900 -0.163 0.000 0.969 10 Y CA -0.955 56.961 58.100 -0.306 0.000 1.052 10 Y CB 1.613 39.720 38.460 -0.589 0.000 1.215 10 Y HN 0.145 nan 8.280 nan 0.000 0.451 11 D N 4.555 124.426 120.400 -0.882 0.000 2.344 11 D HA 0.399 5.039 4.640 -0.000 0.000 0.239 11 D C -0.710 175.143 176.300 -0.745 0.000 1.064 11 D CA -0.192 53.453 54.000 -0.590 0.000 0.829 11 D CB 1.817 42.400 40.800 -0.361 0.000 1.129 11 D HN 0.748 nan 8.370 nan 0.000 0.506 12 A N 2.101 124.718 122.820 -0.339 0.000 2.524 12 A HA 0.150 4.470 4.320 -0.000 0.000 0.250 12 A C 1.140 178.637 177.584 -0.145 0.000 1.078 12 A CA -0.131 51.824 52.037 -0.136 0.000 0.761 12 A CB 0.415 19.414 19.000 -0.002 0.000 1.012 12 A HN 0.467 nan 8.150 nan 0.000 0.500 13 V N 3.886 123.753 119.914 -0.077 0.000 3.590 13 V HA 0.130 4.250 4.120 -0.000 0.000 0.265 13 V C 0.522 176.365 176.094 -0.418 0.000 1.239 13 V CA 0.849 63.030 62.300 -0.198 0.000 1.117 13 V CB -0.867 30.879 31.823 -0.128 0.000 0.818 13 V HN 0.865 nan 8.190 nan 0.000 0.451 14 H N -1.037 118.053 119.070 0.033 0.000 2.980 14 H HA 0.284 4.840 4.556 0.000 0.000 0.367 14 H C -0.005 175.333 175.328 0.017 0.000 1.206 14 H CA -0.714 55.345 56.048 0.019 0.000 1.126 14 H CB 1.914 31.684 29.762 0.013 0.000 1.838 14 H HN -0.055 nan 8.280 nan 0.000 0.552 15 D N 0.529 121.004 120.400 0.125 0.000 2.190 15 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 15 D C 1.127 177.465 176.300 0.063 0.000 0.992 15 D CA 1.554 55.595 54.000 0.067 0.000 0.854 15 D CB -0.053 40.775 40.800 0.046 0.000 0.936 15 D HN 0.609 nan 8.370 nan 0.000 0.462 16 D N -0.082 120.357 120.400 0.064 0.000 2.340 16 D HA -0.029 4.611 4.640 -0.000 0.000 0.220 16 D C 0.252 176.592 176.300 0.066 0.000 1.039 16 D CA 0.060 54.079 54.000 0.032 0.000 0.866 16 D CB -0.279 40.504 40.800 -0.029 0.000 0.913 16 D HN 0.186 nan 8.370 nan 0.000 0.523 17 E N 0.052 120.331 120.200 0.130 0.000 2.250 17 E HA 0.457 4.807 4.350 -0.000 0.000 0.269 17 E C -0.287 176.438 176.600 0.208 0.000 1.018 17 E CA -0.916 55.620 56.400 0.227 0.000 0.873 17 E CB 2.073 31.981 29.700 0.346 0.000 1.134 17 E HN 0.062 nan 8.360 nan 0.000 0.403 18 L N 1.481 122.873 121.223 0.281 0.000 2.307 18 L HA 0.258 4.598 4.340 -0.000 0.000 0.282 18 L C -0.076 176.888 176.870 0.157 0.000 1.051 18 L CA -0.409 54.540 54.840 0.181 0.000 0.804 18 L CB 1.503 43.653 42.059 0.152 0.000 1.197 18 L HN 0.518 nan 8.230 nan 0.000 0.431 19 T N 5.136 119.721 114.554 0.051 0.000 2.749 19 T HA 0.487 4.837 4.350 -0.000 0.000 0.295 19 T C -0.025 174.668 174.700 -0.012 0.000 0.936 19 T CA -0.163 61.935 62.100 -0.003 0.000 1.060 19 T CB 0.274 69.117 68.868 -0.041 0.000 0.904 19 T HN 0.399 nan 8.240 nan 0.000 0.500 20 I N 0.494 121.061 120.570 -0.005 0.000 2.892 20 I HA 0.821 4.991 4.170 -0.000 0.000 0.306 20 I C -0.685 175.432 176.117 -0.000 0.000 1.078 20 I CA -1.392 59.884 61.300 -0.039 0.000 1.032 20 I CB 2.127 40.057 38.000 -0.116 0.000 1.229 20 I HN 0.203 nan 8.210 nan 0.000 0.435 21 R N 2.834 123.329 120.500 -0.009 0.000 2.673 21 R HA 0.470 4.810 4.340 -0.000 0.000 0.281 21 R C -1.084 175.219 176.300 0.005 0.000 0.991 21 R CA -1.092 55.014 56.100 0.010 0.000 0.896 21 R CB 2.572 32.872 30.300 -0.001 0.000 1.201 21 R HN 0.610 nan 8.270 nan 0.000 0.457 22 V N 2.117 122.039 119.914 0.013 0.000 2.790 22 V HA -0.060 4.060 4.120 -0.000 0.000 0.304 22 V C 1.613 177.693 176.094 -0.024 0.000 1.142 22 V CA 2.470 64.760 62.300 -0.017 0.000 1.282 22 V CB 0.508 32.310 31.823 -0.036 0.000 0.877 22 V HN 1.108 nan 8.190 nan 0.000 0.504 23 G N 3.390 112.171 108.800 -0.032 0.000 2.225 23 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.254 23 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.254 23 G C 0.109 174.999 174.900 -0.017 0.000 0.988 23 G CA 0.305 45.390 45.100 -0.025 0.000 0.625 23 G HN 0.711 nan 8.290 nan 0.000 0.527 24 E N 0.635 120.824 120.200 -0.019 0.000 2.383 24 E HA 0.416 4.766 4.350 -0.000 0.000 0.264 24 E C 0.317 176.908 176.600 -0.016 0.000 1.050 24 E CA -0.403 55.984 56.400 -0.021 0.000 0.896 24 E CB 0.870 30.550 29.700 -0.034 0.000 0.982 24 E HN 0.209 nan 8.360 nan 0.000 0.424 25 I N 3.828 124.394 120.570 -0.006 0.000 2.315 25 I HA 0.224 4.394 4.170 -0.000 0.000 0.291 25 I C 0.140 176.264 176.117 0.011 0.000 1.006 25 I CA -0.370 60.940 61.300 0.016 0.000 1.265 25 I CB 0.500 38.514 38.000 0.023 0.000 1.387 25 I HN 0.401 nan 8.210 nan 0.000 0.475 26 I N 6.984 127.569 120.570 0.025 0.000 2.325 26 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 26 I C 0.639 176.821 176.117 0.109 0.000 1.019 26 I CA -0.344 60.968 61.300 0.019 0.000 1.302 26 I CB 0.515 38.467 38.000 -0.079 0.000 1.401 26 I HN 0.407 nan 8.210 nan 0.000 0.485 27 R N 4.859 125.411 120.500 0.085 0.000 2.404 27 R HA 0.261 4.601 4.340 -0.000 0.000 0.291 27 R C 0.383 176.749 176.300 0.109 0.000 1.025 27 R CA -0.670 55.487 56.100 0.094 0.000 0.991 27 R CB 0.526 30.863 30.300 0.063 0.000 1.053 27 R HN 0.687 nan 8.270 nan 0.000 0.479 28 N N 0.792 119.560 118.700 0.113 0.000 2.696 28 N HA -0.179 4.561 4.740 -0.000 0.000 0.256 28 N C -1.058 174.512 175.510 0.101 0.000 1.031 28 N CA -0.285 52.825 53.050 0.099 0.000 0.730 28 N CB -0.106 38.423 38.487 0.069 0.000 0.894 28 N HN 0.198 nan 8.380 nan 0.000 0.544 29 V N 1.721 121.714 119.914 0.131 0.000 2.555 29 V HA 0.159 4.279 4.120 -0.000 0.000 0.286 29 V C 0.620 176.727 176.094 0.021 0.000 1.044 29 V CA 0.455 62.788 62.300 0.055 0.000 1.026 29 V CB 1.355 33.123 31.823 -0.092 0.000 0.981 29 V HN 0.184 nan 8.190 nan 0.000 0.480 30 K N 4.404 124.785 120.400 -0.031 0.000 2.259 30 K HA 0.521 4.841 4.320 -0.000 0.000 0.252 30 K C -0.621 175.935 176.600 -0.073 0.000 0.936 30 K CA -0.909 55.363 56.287 -0.026 0.000 0.810 30 K CB 2.077 34.568 32.500 -0.015 0.000 1.143 30 K HN 0.492 nan 8.250 nan 0.000 0.427 31 K N 2.311 122.688 120.400 -0.039 0.000 2.270 31 K HA 0.279 4.599 4.320 -0.000 0.000 0.276 31 K C -0.207 176.370 176.600 -0.039 0.000 1.023 31 K CA -0.247 56.014 56.287 -0.044 0.000 0.955 31 K CB 0.643 33.140 32.500 -0.006 0.000 0.975 31 K HN 0.349 nan 8.250 nan 0.000 0.471 32 L N 2.255 123.456 121.223 -0.037 0.000 2.334 32 L HA 0.161 4.501 4.340 -0.000 0.000 0.270 32 L C 1.807 178.672 176.870 -0.008 0.000 1.018 32 L CA -0.518 54.302 54.840 -0.033 0.000 0.811 32 L CB 1.495 43.525 42.059 -0.050 0.000 1.271 32 L HN 0.648 nan 8.230 nan 0.000 0.443 33 Q N 0.387 120.175 119.800 -0.021 0.000 2.124 33 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 33 Q C -0.241 175.768 176.000 0.015 0.000 0.977 33 Q CA 1.218 57.016 55.803 -0.008 0.000 0.850 33 Q CB 0.132 28.857 28.738 -0.022 0.000 0.901 33 Q HN 0.525 nan 8.270 nan 0.000 0.429 34 E N 1.577 121.787 120.200 0.016 0.000 2.414 34 E HA -0.005 4.345 4.350 -0.000 0.000 0.263 34 E C -0.608 176.107 176.600 0.191 0.000 1.000 34 E CA 0.260 56.720 56.400 0.099 0.000 0.914 34 E CB 0.374 30.096 29.700 0.036 0.000 0.948 34 E HN 0.089 nan 8.360 nan 0.000 0.444 35 E N 1.134 121.438 120.200 0.173 0.000 2.316 35 E HA 0.267 4.617 4.350 -0.000 0.000 0.275 35 E C 0.522 177.167 176.600 0.075 0.000 1.029 35 E CA 0.421 56.880 56.400 0.098 0.000 0.871 35 E CB 0.241 29.975 29.700 0.056 0.000 1.022 35 E HN 0.679 nan 8.360 nan 0.000 0.418 36 G N 3.822 112.621 108.800 -0.001 0.000 2.148 36 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 36 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 36 G C -0.697 174.063 174.900 -0.234 0.000 0.981 36 G CA 0.201 45.226 45.100 -0.124 0.000 0.670 36 G HN 0.518 nan 8.290 nan 0.000 0.528 37 W N -0.526 120.697 121.300 -0.129 0.000 2.666 37 W HA 0.780 5.440 4.660 0.000 0.000 0.334 37 W C 0.239 176.566 176.519 -0.320 0.000 1.051 37 W CA -1.098 56.116 57.345 -0.219 0.000 1.224 37 W CB 1.325 30.680 29.460 -0.174 0.000 1.405 37 W HN 0.074 nan 8.180 nan 0.000 0.513 38 L N 1.880 122.910 121.223 -0.321 0.000 2.323 38 L HA 0.615 4.955 4.340 -0.000 0.000 0.265 38 L C -0.245 176.232 176.870 -0.656 0.000 1.012 38 L CA -1.225 53.284 54.840 -0.552 0.000 0.820 38 L CB 2.079 43.632 42.059 -0.842 0.000 1.334 38 L HN 0.480 nan 8.230 nan 0.000 0.427 39 E N 0.356 120.333 120.200 -0.372 0.000 2.238 39 E HA 0.814 5.164 4.350 -0.000 0.000 0.267 39 E C -0.841 175.769 176.600 0.017 0.000 0.887 39 E CA -0.686 55.616 56.400 -0.164 0.000 0.769 39 E CB 2.374 32.030 29.700 -0.073 0.000 1.187 39 E HN 0.663 nan 8.360 nan 0.000 0.416 40 G N 1.536 110.488 108.800 0.254 0.000 2.600 40 G HA2 0.297 4.257 3.960 -0.000 0.000 0.293 40 G HA3 0.297 4.257 3.960 -0.000 0.000 0.293 40 G C -1.516 173.499 174.900 0.192 0.000 1.408 40 G CA -0.789 44.465 45.100 0.258 0.000 0.782 40 G HN 0.524 nan 8.290 nan 0.000 0.482 41 E N -0.482 119.790 120.200 0.121 0.000 2.158 41 E HA 0.537 4.887 4.350 -0.000 0.000 0.271 41 E C -1.614 175.011 176.600 0.042 0.000 0.911 41 E CA -0.648 55.796 56.400 0.072 0.000 0.767 41 E CB 2.075 31.809 29.700 0.058 0.000 1.120 41 E HN 0.297 nan 8.360 nan 0.000 0.405 42 L N 4.836 126.073 121.223 0.023 0.000 2.438 42 L HA 0.337 4.677 4.340 -0.000 0.000 0.270 42 L C -0.232 176.640 176.870 0.003 0.000 0.972 42 L CA -0.206 54.632 54.840 -0.004 0.000 0.831 42 L CB 1.451 43.486 42.059 -0.041 0.000 1.273 42 L HN 0.694 nan 8.230 nan 0.000 0.405 43 N N 4.181 122.883 118.700 0.003 0.000 2.705 43 N HA -0.219 4.521 4.740 -0.000 0.000 0.255 43 N C 0.921 176.436 175.510 0.009 0.000 1.008 43 N CA 1.089 54.141 53.050 0.004 0.000 0.742 43 N CB -0.402 38.085 38.487 -0.001 0.000 0.906 43 N HN 1.361 nan 8.380 nan 0.000 0.541 44 G N -0.367 108.441 108.800 0.013 0.000 2.168 44 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.263 44 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.263 44 G C 0.085 174.996 174.900 0.018 0.000 0.977 44 G CA 0.818 45.927 45.100 0.015 0.000 0.659 44 G HN 0.584 nan 8.290 nan 0.000 0.533 45 R N -0.169 120.344 120.500 0.022 0.000 2.562 45 R HA 0.567 4.907 4.340 -0.000 0.000 0.298 45 R C 0.117 176.443 176.300 0.043 0.000 0.961 45 R CA -0.833 55.284 56.100 0.028 0.000 0.881 45 R CB 1.242 31.558 30.300 0.026 0.000 1.159 45 R HN 0.188 nan 8.270 nan 0.000 0.450 46 R N 0.595 121.123 120.500 0.046 0.000 2.474 46 R HA 0.619 4.959 4.340 -0.000 0.000 0.295 46 R C -0.100 176.248 176.300 0.079 0.000 0.980 46 R CA -0.486 55.653 56.100 0.065 0.000 0.934 46 R CB 2.017 32.346 30.300 0.048 0.000 1.101 46 R HN 0.830 nan 8.270 nan 0.000 0.469 47 G N 1.315 110.192 108.800 0.128 0.000 2.548 47 G HA2 0.321 4.281 3.960 -0.000 0.000 0.301 47 G HA3 0.321 4.281 3.960 -0.000 0.000 0.301 47 G C -1.573 173.461 174.900 0.223 0.000 1.349 47 G CA -0.786 44.401 45.100 0.144 0.000 0.792 47 G HN 0.384 nan 8.290 nan 0.000 0.481 48 M N 0.158 119.876 119.600 0.196 0.000 2.409 48 M HA 0.782 5.262 4.480 -0.000 0.000 0.329 48 M C -1.042 175.527 176.300 0.448 0.000 1.180 48 M CA -0.592 54.808 55.300 0.166 0.000 1.053 48 M CB 1.338 33.934 32.600 -0.006 0.000 1.586 48 M HN 0.619 nan 8.290 nan 0.000 0.461 49 F N 0.872 120.987 119.950 0.275 0.000 2.725 49 F HA 0.659 5.186 4.527 0.000 0.000 0.309 49 F C -3.174 172.551 175.800 -0.125 0.000 1.132 49 F CA -2.254 55.761 58.000 0.025 0.000 0.957 49 F CB 0.141 39.109 39.000 -0.054 0.000 1.286 49 F HN 0.274 nan 8.300 nan 0.000 0.440 50 P HA 0.215 nan 4.420 nan 0.000 0.279 50 P C 0.058 177.337 177.300 -0.035 0.000 1.239 50 P CA -0.158 62.692 63.100 -0.417 0.000 0.789 50 P CB 0.995 32.364 31.700 -0.552 0.000 0.933 51 D N 1.831 122.172 120.400 -0.098 0.000 2.221 51 D HA -0.259 4.381 4.640 -0.000 0.000 0.204 51 D C 1.268 177.626 176.300 0.097 0.000 0.982 51 D CA 1.420 55.431 54.000 0.019 0.000 0.857 51 D CB -1.391 39.400 40.800 -0.014 0.000 0.934 51 D HN 0.443 nan 8.370 nan 0.000 0.475 52 N N -0.728 117.977 118.700 0.008 0.000 2.182 52 N HA -0.226 4.514 4.740 -0.000 0.000 0.192 52 N C 0.704 176.091 175.510 -0.205 0.000 1.007 52 N CA 1.311 54.258 53.050 -0.173 0.000 0.873 52 N CB -0.236 38.041 38.487 -0.350 0.000 0.998 52 N HN 0.195 nan 8.380 nan 0.000 0.436 53 F N -0.672 119.330 119.950 0.087 0.000 2.678 53 F HA 0.276 4.803 4.527 -0.000 0.000 0.305 53 F C 0.365 176.312 175.800 0.245 0.000 1.090 53 F CA -0.475 57.649 58.000 0.207 0.000 1.272 53 F CB 0.385 39.469 39.000 0.140 0.000 1.060 53 F HN -0.101 nan 8.300 nan 0.000 0.576 54 V N -2.311 117.836 119.914 0.389 0.000 3.155 54 V HA 0.642 4.762 4.120 -0.000 0.000 0.313 54 V C -0.867 175.438 176.094 0.351 0.000 1.162 54 V CA -1.133 61.387 62.300 0.367 0.000 1.048 54 V CB 2.377 34.480 31.823 0.467 0.000 1.092 54 V HN -0.037 nan 8.190 nan 0.000 0.447 55 K N 0.737 121.320 120.400 0.306 0.000 2.513 55 K HA 0.367 4.687 4.320 -0.000 0.000 0.251 55 K C -0.775 175.697 176.600 -0.213 0.000 0.939 55 K CA -0.461 55.884 56.287 0.096 0.000 0.793 55 K CB 2.432 34.953 32.500 0.036 0.000 1.241 55 K HN 1.028 nan 8.250 nan 0.000 0.431 56 E N 4.092 123.952 120.200 -0.567 0.000 2.376 56 E HA 0.041 4.391 4.350 -0.000 0.000 0.266 56 E C -0.639 175.710 176.600 -0.418 0.000 1.009 56 E CA -0.116 55.692 56.400 -0.986 0.000 0.902 56 E CB 0.555 29.823 29.700 -0.720 0.000 0.972 56 E HN 0.416 nan 8.360 nan 0.000 0.439 57 I N 5.434 125.812 120.570 -0.320 0.000 2.337 57 I HA 0.143 4.313 4.170 -0.000 0.000 0.291 57 I C 0.711 176.761 176.117 -0.111 0.000 1.046 57 I CA 0.057 61.272 61.300 -0.142 0.000 1.324 57 I CB 0.607 38.567 38.000 -0.066 0.000 1.409 57 I HN 0.310 nan 8.210 nan 0.000 0.494 58 K N 0.000 120.349 120.400 -0.085 0.000 2.780 58 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 58 K CA 0.000 56.254 56.287 -0.056 0.000 0.838 58 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543