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_J 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 0.000 176.192 176.094 0.163 0.000 1.182 2 V CA 0.000 62.359 62.300 0.098 0.000 1.235 2 V CB 0.000 31.900 31.823 0.128 0.000 1.184 3 D N 2.277 122.742 120.400 0.108 0.000 2.198 3 D HA 0.703 5.343 4.640 -0.001 0.000 0.247 3 D C -0.948 175.447 176.300 0.158 0.000 1.010 3 D CA -0.041 54.056 54.000 0.160 0.000 0.880 3 D CB 1.937 42.788 40.800 0.084 0.000 1.209 3 D HN 0.558 nan 8.370 nan 0.000 0.451 4 Y N 0.120 120.460 120.300 0.067 0.000 2.509 4 Y HA 0.464 5.013 4.550 -0.002 0.000 0.341 4 Y C 0.162 176.076 175.900 0.023 0.000 1.038 4 Y CA -1.130 57.009 58.100 0.065 0.000 1.089 4 Y CB 2.138 40.677 38.460 0.132 0.000 1.241 4 Y HN 0.208 nan 8.280 nan 0.000 0.468 5 I N 2.531 123.184 120.570 0.139 0.000 2.385 5 I HA 0.386 4.555 4.170 -0.001 0.000 0.294 5 I C -0.965 175.196 176.117 0.072 0.000 0.988 5 I CA -0.757 60.582 61.300 0.065 0.000 1.265 5 I CB 0.811 38.818 38.000 0.013 0.000 1.388 5 I HN 0.302 nan 8.210 nan 0.000 0.480 6 V N 7.951 127.875 119.914 0.016 0.000 2.508 6 V HA 0.135 4.255 4.120 -0.001 0.000 0.281 6 V C 0.809 176.887 176.094 -0.026 0.000 1.041 6 V CA 0.126 62.431 62.300 0.009 0.000 1.016 6 V CB 0.853 32.659 31.823 -0.028 0.000 0.984 6 V HN 0.834 nan 8.190 nan 0.000 0.478 7 E N 2.905 123.082 120.200 -0.037 0.000 2.413 7 E HA 0.173 4.522 4.350 -0.001 0.000 0.203 7 E C -0.929 175.268 176.600 -0.672 0.000 0.957 7 E CA 0.420 56.628 56.400 -0.320 0.000 0.950 7 E CB 0.836 30.349 29.700 -0.312 0.000 0.957 7 E HN 0.749 nan 8.360 nan 0.000 0.497 8 Y N 0.606 120.984 120.300 0.129 0.000 2.470 8 Y HA 0.203 4.753 4.550 0.000 0.000 0.341 8 Y C -0.464 175.647 175.900 0.351 0.000 1.021 8 Y CA -1.441 56.770 58.100 0.185 0.000 1.025 8 Y CB 1.187 39.689 38.460 0.070 0.000 1.266 8 Y HN -0.222 nan 8.280 nan 0.000 0.448 9 D N 1.921 122.553 120.400 0.386 0.000 2.488 9 D HA -0.036 4.603 4.640 -0.001 0.000 0.238 9 D C -0.977 175.535 176.300 0.353 0.000 1.138 9 D CA 0.923 55.086 54.000 0.271 0.000 0.873 9 D CB 0.484 41.383 40.800 0.165 0.000 1.183 9 D HN 0.542 nan 8.370 nan 0.000 0.458 10 Y N 1.137 121.431 120.300 -0.010 0.000 2.462 10 Y HA 0.247 4.796 4.550 -0.002 0.000 0.346 10 Y C -1.136 174.678 175.900 -0.143 0.000 0.976 10 Y CA -0.947 56.989 58.100 -0.273 0.000 1.044 10 Y CB 1.633 39.719 38.460 -0.623 0.000 1.230 10 Y HN 0.130 nan 8.280 nan 0.000 0.455 11 D N 4.316 124.118 120.400 -0.996 0.000 2.308 11 D HA 0.460 5.099 4.640 -0.001 0.000 0.242 11 D C -0.742 175.064 176.300 -0.823 0.000 1.059 11 D CA -0.163 53.445 54.000 -0.655 0.000 0.830 11 D CB 1.842 42.412 40.800 -0.383 0.000 1.161 11 D HN 0.761 nan 8.370 nan 0.000 0.494 12 A N 1.902 124.527 122.820 -0.325 0.000 2.477 12 A HA 0.240 4.559 4.320 -0.001 0.000 0.246 12 A C 1.056 178.564 177.584 -0.126 0.000 1.078 12 A CA -0.224 51.763 52.037 -0.082 0.000 0.770 12 A CB 0.461 19.493 19.000 0.053 0.000 1.011 12 A HN 0.447 nan 8.150 nan 0.000 0.494 13 V N 3.257 123.131 119.914 -0.066 0.000 3.644 13 V HA 0.152 4.271 4.120 -0.001 0.000 0.267 13 V C 0.434 176.236 176.094 -0.487 0.000 1.277 13 V CA 0.645 62.796 62.300 -0.248 0.000 1.096 13 V CB -0.966 30.712 31.823 -0.242 0.000 0.828 13 V HN 0.845 nan 8.190 nan 0.000 0.446 14 H N -0.665 118.421 119.070 0.027 0.000 2.895 14 H HA 0.329 4.884 4.556 -0.001 0.000 0.373 14 H C -0.031 175.306 175.328 0.016 0.000 1.174 14 H CA -0.706 55.346 56.048 0.007 0.000 1.144 14 H CB 2.089 31.840 29.762 -0.017 0.000 1.793 14 H HN -0.059 nan 8.280 nan 0.000 0.551 15 D N 0.533 121.008 120.400 0.126 0.000 2.182 15 D HA -0.145 4.494 4.640 -0.001 0.000 0.201 15 D C 1.109 177.454 176.300 0.075 0.000 0.986 15 D CA 1.400 55.444 54.000 0.074 0.000 0.847 15 D CB -0.073 40.756 40.800 0.048 0.000 0.942 15 D HN 0.616 nan 8.370 nan 0.000 0.467 16 D N 0.027 120.471 120.400 0.074 0.000 2.349 16 D HA -0.046 4.593 4.640 -0.001 0.000 0.224 16 D C 0.135 176.484 176.300 0.082 0.000 1.029 16 D CA 0.098 54.127 54.000 0.047 0.000 0.879 16 D CB -0.382 40.412 40.800 -0.011 0.000 0.906 16 D HN 0.209 nan 8.370 nan 0.000 0.528 17 E N 0.055 120.342 120.200 0.145 0.000 2.250 17 E HA 0.469 4.818 4.350 -0.001 0.000 0.269 17 E C -0.250 176.493 176.600 0.239 0.000 1.018 17 E CA -0.925 55.620 56.400 0.243 0.000 0.873 17 E CB 2.034 31.955 29.700 0.368 0.000 1.134 17 E HN 0.080 nan 8.360 nan 0.000 0.403 18 L N 1.465 122.874 121.223 0.311 0.000 2.312 18 L HA 0.254 4.594 4.340 -0.001 0.000 0.281 18 L C 0.060 177.059 176.870 0.215 0.000 1.070 18 L CA -0.438 54.532 54.840 0.217 0.000 0.805 18 L CB 1.367 43.541 42.059 0.190 0.000 1.174 18 L HN 0.492 nan 8.230 nan 0.000 0.434 19 T N 4.988 119.600 114.554 0.098 0.000 2.749 19 T HA 0.502 4.851 4.350 -0.001 0.000 0.295 19 T C -0.095 174.617 174.700 0.020 0.000 0.936 19 T CA -0.153 61.972 62.100 0.041 0.000 1.060 19 T CB 0.260 69.122 68.868 -0.010 0.000 0.904 19 T HN 0.422 nan 8.240 nan 0.000 0.500 20 I N 0.482 121.068 120.570 0.027 0.000 2.785 20 I HA 0.830 5.000 4.170 -0.001 0.000 0.302 20 I C -0.831 175.293 176.117 0.012 0.000 1.069 20 I CA -1.335 59.951 61.300 -0.023 0.000 1.045 20 I CB 2.131 40.053 38.000 -0.130 0.000 1.236 20 I HN 0.204 nan 8.210 nan 0.000 0.429 21 R N 3.441 123.939 120.500 -0.004 0.000 2.628 21 R HA 0.459 4.798 4.340 -0.001 0.000 0.288 21 R C -1.084 175.218 176.300 0.003 0.000 0.980 21 R CA -1.100 55.008 56.100 0.013 0.000 0.891 21 R CB 2.464 32.765 30.300 0.002 0.000 1.188 21 R HN 0.643 nan 8.270 nan 0.000 0.450 22 V N 2.366 122.286 119.914 0.010 0.000 2.742 22 V HA -0.085 4.035 4.120 -0.001 0.000 0.302 22 V C 1.628 177.704 176.094 -0.031 0.000 1.133 22 V CA 2.340 64.625 62.300 -0.026 0.000 1.284 22 V CB 0.214 32.013 31.823 -0.041 0.000 0.850 22 V HN 1.113 nan 8.190 nan 0.000 0.494 23 G N 3.315 112.091 108.800 -0.041 0.000 2.225 23 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.254 23 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.254 23 G C 0.101 174.987 174.900 -0.024 0.000 0.988 23 G CA 0.291 45.371 45.100 -0.033 0.000 0.625 23 G HN 0.709 nan 8.290 nan 0.000 0.527 24 E N 0.121 120.305 120.200 -0.026 0.000 2.373 24 E HA 0.484 4.833 4.350 -0.001 0.000 0.267 24 E C 0.340 176.926 176.600 -0.025 0.000 1.032 24 E CA -0.244 56.140 56.400 -0.027 0.000 0.889 24 E CB 0.909 30.587 29.700 -0.037 0.000 0.984 24 E HN 0.387 nan 8.360 nan 0.000 0.425 25 I N 4.000 124.562 120.570 -0.013 0.000 2.331 25 I HA 0.226 4.395 4.170 -0.001 0.000 0.292 25 I C -0.126 175.994 176.117 0.005 0.000 0.998 25 I CA -0.420 60.885 61.300 0.007 0.000 1.267 25 I CB 0.843 38.853 38.000 0.016 0.000 1.386 25 I HN 0.310 nan 8.210 nan 0.000 0.476 26 I N 7.061 127.645 120.570 0.024 0.000 2.321 26 I HA 0.333 4.502 4.170 -0.001 0.000 0.291 26 I C 0.075 176.260 176.117 0.114 0.000 0.998 26 I CA -0.597 60.716 61.300 0.022 0.000 1.227 26 I CB 0.703 38.649 38.000 -0.092 0.000 1.368 26 I HN 0.483 nan 8.210 nan 0.000 0.466 27 R N 4.890 125.447 120.500 0.095 0.000 2.486 27 R HA 0.316 4.656 4.340 -0.001 0.000 0.286 27 R C 0.094 176.466 176.300 0.119 0.000 0.999 27 R CA -0.824 55.336 56.100 0.101 0.000 0.993 27 R CB 0.711 31.050 30.300 0.065 0.000 1.084 27 R HN 0.726 nan 8.270 nan 0.000 0.487 28 N N 0.485 119.257 118.700 0.119 0.000 2.708 28 N HA -0.172 4.568 4.740 -0.001 0.000 0.255 28 N C -1.118 174.465 175.510 0.122 0.000 1.046 28 N CA -0.284 52.830 53.050 0.107 0.000 0.715 28 N CB -0.171 38.361 38.487 0.076 0.000 0.895 28 N HN 0.306 nan 8.380 nan 0.000 0.545 29 V N 1.767 121.782 119.914 0.169 0.000 2.530 29 V HA 0.169 4.288 4.120 -0.001 0.000 0.282 29 V C 0.660 176.802 176.094 0.079 0.000 1.048 29 V CA 0.260 62.641 62.300 0.135 0.000 0.997 29 V CB 1.406 33.332 31.823 0.170 0.000 0.987 29 V HN 0.264 nan 8.190 nan 0.000 0.477 30 K N 4.947 125.349 120.400 0.004 0.000 2.259 30 K HA 0.481 4.801 4.320 -0.001 0.000 0.252 30 K C -0.583 175.985 176.600 -0.054 0.000 0.936 30 K CA -0.870 55.415 56.287 -0.003 0.000 0.810 30 K CB 1.570 34.069 32.500 -0.000 0.000 1.143 30 K HN 0.544 nan 8.250 nan 0.000 0.427 31 K N 3.731 124.116 120.400 -0.025 0.000 2.298 31 K HA 0.221 4.540 4.320 -0.001 0.000 0.280 31 K C -0.085 176.494 176.600 -0.036 0.000 1.032 31 K CA -0.312 55.952 56.287 -0.040 0.000 0.958 31 K CB 0.735 33.232 32.500 -0.005 0.000 0.978 31 K HN 0.485 nan 8.250 nan 0.000 0.472 32 L N 2.315 123.514 121.223 -0.040 0.000 2.416 32 L HA 0.133 4.472 4.340 -0.001 0.000 0.262 32 L C 1.899 178.764 176.870 -0.007 0.000 1.093 32 L CA -0.323 54.502 54.840 -0.026 0.000 0.801 32 L CB 0.848 42.892 42.059 -0.025 0.000 1.191 32 L HN 0.646 nan 8.230 nan 0.000 0.459 33 Q N 0.159 119.949 119.800 -0.015 0.000 2.084 33 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 33 Q C 0.266 176.268 176.000 0.003 0.000 0.978 33 Q CA 1.144 56.941 55.803 -0.010 0.000 0.844 33 Q CB 0.074 28.799 28.738 -0.022 0.000 0.898 33 Q HN 0.506 nan 8.270 nan 0.000 0.426 34 E N 1.723 121.922 120.200 -0.002 0.000 2.465 34 E HA -0.111 4.238 4.350 -0.001 0.000 0.260 34 E C -0.490 176.181 176.600 0.118 0.000 0.980 34 E CA -0.134 56.286 56.400 0.034 0.000 0.927 34 E CB 0.481 30.157 29.700 -0.041 0.000 0.934 34 E HN -0.021 nan 8.360 nan 0.000 0.459 35 E N 3.152 123.426 120.200 0.123 0.000 2.344 35 E HA 0.078 4.427 4.350 -0.001 0.000 0.270 35 E C 0.461 177.149 176.600 0.147 0.000 1.021 35 E CA 0.989 57.451 56.400 0.103 0.000 0.887 35 E CB 0.855 30.597 29.700 0.070 0.000 0.997 35 E HN 0.855 nan 8.360 nan 0.000 0.429 36 G N 3.969 112.791 108.800 0.037 0.000 2.143 36 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.249 36 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.249 36 G C -0.463 174.256 174.900 -0.301 0.000 0.981 36 G CA 0.245 45.283 45.100 -0.104 0.000 0.665 36 G HN 0.469 nan 8.290 nan 0.000 0.528 37 W N -0.409 120.809 121.300 -0.136 0.000 2.702 37 W HA 0.769 5.429 4.660 -0.001 0.000 0.331 37 W C 0.198 176.517 176.519 -0.334 0.000 1.049 37 W CA -1.014 56.194 57.345 -0.229 0.000 1.230 37 W CB 1.341 30.693 29.460 -0.181 0.000 1.408 37 W HN 0.084 nan 8.180 nan 0.000 0.492 38 L N 1.756 122.751 121.223 -0.380 0.000 2.323 38 L HA 0.630 4.969 4.340 -0.001 0.000 0.265 38 L C -0.359 176.081 176.870 -0.717 0.000 1.012 38 L CA -1.240 53.239 54.840 -0.602 0.000 0.820 38 L CB 2.166 43.687 42.059 -0.897 0.000 1.334 38 L HN 0.379 nan 8.230 nan 0.000 0.427 39 E N 0.085 120.033 120.200 -0.420 0.000 2.222 39 E HA 0.731 5.080 4.350 -0.001 0.000 0.267 39 E C -1.015 175.578 176.600 -0.012 0.000 0.884 39 E CA -0.524 55.758 56.400 -0.197 0.000 0.764 39 E CB 2.311 31.967 29.700 -0.073 0.000 1.169 39 E HN 0.729 nan 8.360 nan 0.000 0.413 40 G N 2.395 111.342 108.800 0.244 0.000 2.663 40 G HA2 0.236 4.195 3.960 -0.001 0.000 0.299 40 G HA3 0.236 4.195 3.960 -0.001 0.000 0.299 40 G C -1.529 173.498 174.900 0.212 0.000 1.372 40 G CA -0.678 44.582 45.100 0.268 0.000 0.781 40 G HN 0.513 nan 8.290 nan 0.000 0.491 41 E N -0.576 119.709 120.200 0.142 0.000 2.166 41 E HA 0.575 4.925 4.350 -0.001 0.000 0.275 41 E C -1.693 174.943 176.600 0.060 0.000 0.941 41 E CA -0.688 55.766 56.400 0.090 0.000 0.784 41 E CB 1.877 31.619 29.700 0.069 0.000 1.115 41 E HN 0.305 nan 8.360 nan 0.000 0.399 42 L N 4.451 125.698 121.223 0.039 0.000 2.470 42 L HA 0.342 4.681 4.340 -0.001 0.000 0.268 42 L C -0.876 176.002 176.870 0.014 0.000 0.964 42 L CA -0.102 54.744 54.840 0.010 0.000 0.839 42 L CB 1.022 43.068 42.059 -0.022 0.000 1.276 42 L HN 0.795 nan 8.230 nan 0.000 0.403 43 N N 4.044 122.750 118.700 0.010 0.000 2.727 43 N HA -0.188 4.551 4.740 -0.001 0.000 0.249 43 N C 0.910 176.429 175.510 0.016 0.000 1.048 43 N CA 0.818 53.874 53.050 0.010 0.000 0.714 43 N CB -0.988 37.503 38.487 0.006 0.000 0.959 43 N HN 1.337 nan 8.380 nan 0.000 0.544 44 G N -0.258 108.554 108.800 0.020 0.000 2.168 44 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.263 44 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.263 44 G C 0.080 174.996 174.900 0.026 0.000 0.977 44 G CA 0.999 46.112 45.100 0.022 0.000 0.659 44 G HN 0.862 nan 8.290 nan 0.000 0.533 45 R N -1.175 119.344 120.500 0.032 0.000 2.807 45 R HA 0.826 5.166 4.340 -0.001 0.000 0.276 45 R C -0.316 176.016 176.300 0.055 0.000 0.979 45 R CA -1.190 54.933 56.100 0.039 0.000 0.928 45 R CB 1.419 31.741 30.300 0.036 0.000 1.191 45 R HN 0.166 nan 8.270 nan 0.000 0.471 46 R N 0.565 121.101 120.500 0.059 0.000 2.604 46 R HA 0.691 5.030 4.340 -0.001 0.000 0.287 46 R C -0.539 175.818 176.300 0.094 0.000 0.970 46 R CA -0.590 55.559 56.100 0.081 0.000 0.946 46 R CB 2.224 32.563 30.300 0.065 0.000 1.127 46 R HN 0.930 nan 8.270 nan 0.000 0.473 47 G N 1.190 110.076 108.800 0.143 0.000 2.495 47 G HA2 0.328 4.287 3.960 -0.001 0.000 0.294 47 G HA3 0.328 4.287 3.960 -0.001 0.000 0.294 47 G C -1.165 173.869 174.900 0.223 0.000 1.397 47 G CA -0.903 44.289 45.100 0.154 0.000 0.790 47 G HN 0.318 nan 8.290 nan 0.000 0.486 48 M N -0.104 119.610 119.600 0.190 0.000 2.283 48 M HA 0.720 5.199 4.480 -0.001 0.000 0.314 48 M C -0.482 176.077 176.300 0.431 0.000 1.153 48 M CA -0.087 55.316 55.300 0.172 0.000 1.084 48 M CB 1.085 33.743 32.600 0.097 0.000 1.468 48 M HN 0.592 nan 8.290 nan 0.000 0.474 49 F N -0.945 119.151 119.950 0.244 0.000 2.744 49 F HA 0.643 5.170 4.527 0.000 0.000 0.311 49 F C -3.197 172.329 175.800 -0.457 0.000 1.144 49 F CA -2.487 55.426 58.000 -0.144 0.000 0.938 49 F CB 0.225 39.080 39.000 -0.241 0.000 1.292 49 F HN 0.233 nan 8.300 nan 0.000 0.444 50 P HA 0.238 nan 4.420 nan 0.000 0.284 50 P C -0.174 176.953 177.300 -0.289 0.000 1.253 50 P CA -0.196 62.313 63.100 -0.986 0.000 0.800 50 P CB 1.009 32.116 31.700 -0.988 0.000 0.961 51 D N 1.545 121.771 120.400 -0.290 0.000 2.264 51 D HA -0.186 4.453 4.640 -0.001 0.000 0.208 51 D C 0.879 177.204 176.300 0.042 0.000 0.966 51 D CA 1.154 55.098 54.000 -0.093 0.000 0.864 51 D CB -1.021 39.720 40.800 -0.098 0.000 0.933 51 D HN 0.312 nan 8.370 nan 0.000 0.499 52 N N 0.090 118.793 118.700 0.005 0.000 2.461 52 N HA -0.091 4.648 4.740 -0.001 0.000 0.188 52 N C 0.454 175.914 175.510 -0.083 0.000 1.134 52 N CA 0.051 53.072 53.050 -0.050 0.000 0.878 52 N CB -0.659 37.727 38.487 -0.167 0.000 0.972 52 N HN 0.216 nan 8.380 nan 0.000 0.456 53 F N 0.473 120.455 119.950 0.053 0.000 2.695 53 F HA 0.234 4.759 4.527 -0.002 0.000 0.303 53 F C 1.016 176.932 175.800 0.193 0.000 1.091 53 F CA -0.415 57.690 58.000 0.175 0.000 1.300 53 F CB 0.451 39.510 39.000 0.098 0.000 1.071 53 F HN -0.075 nan 8.300 nan 0.000 0.578 54 V N -2.106 118.002 119.914 0.324 0.000 3.160 54 V HA 0.656 4.775 4.120 -0.001 0.000 0.310 54 V C -0.969 175.334 176.094 0.347 0.000 1.181 54 V CA -1.244 61.241 62.300 0.308 0.000 1.047 54 V CB 2.234 34.267 31.823 0.350 0.000 1.068 54 V HN 0.001 nan 8.190 nan 0.000 0.441 55 K N 0.793 121.405 120.400 0.352 0.000 2.513 55 K HA 0.447 4.767 4.320 -0.001 0.000 0.251 55 K C -0.689 175.839 176.600 -0.120 0.000 0.939 55 K CA -0.436 55.951 56.287 0.167 0.000 0.793 55 K CB 2.524 35.059 32.500 0.059 0.000 1.241 55 K HN 0.999 nan 8.250 nan 0.000 0.431 56 E N 4.457 124.350 120.200 -0.512 0.000 2.384 56 E HA 0.051 4.400 4.350 -0.001 0.000 0.266 56 E C -0.653 175.701 176.600 -0.409 0.000 1.012 56 E CA -0.205 55.601 56.400 -0.990 0.000 0.901 56 E CB 0.562 29.795 29.700 -0.778 0.000 0.967 56 E HN 0.480 nan 8.360 nan 0.000 0.435 57 I N 5.196 125.569 120.570 -0.329 0.000 2.337 57 I HA 0.136 4.305 4.170 -0.001 0.000 0.291 57 I C 0.238 176.281 176.117 -0.123 0.000 1.046 57 I CA 0.076 61.284 61.300 -0.154 0.000 1.324 57 I CB 0.773 38.721 38.000 -0.086 0.000 1.409 57 I HN 0.378 nan 8.210 nan 0.000 0.494 58 K N 0.000 120.346 120.400 -0.090 0.000 2.780 58 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 58 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 58 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543