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 3byb_1_B DATA FIRST_RESID 2 DATA SEQUENCE DRPDFcELPA DTGPcRVRFP SFYYNPDEKK cLEFIYGGcE GNANNFITKE DATA SEQUENCE EcESTcAA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.244 176.300 -0.094 0.000 2.045 2 D CA 0.000 53.960 54.000 -0.067 0.000 0.868 2 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 3 R N 0.544 120.969 120.500 -0.124 0.000 2.758 3 R HA 0.699 5.039 4.340 0.001 0.000 0.265 3 R C -2.397 173.760 176.300 -0.238 0.000 1.016 3 R CA -1.664 54.329 56.100 -0.178 0.000 1.040 3 R CB 0.838 31.010 30.300 -0.213 0.000 1.152 3 R HN 0.012 nan 8.270 nan 0.000 0.503 4 P HA -0.030 nan 4.420 nan 0.000 0.266 4 P C -0.317 176.675 177.300 -0.513 0.000 1.193 4 P CA 0.097 62.839 63.100 -0.597 0.000 0.770 4 P CB 0.527 31.412 31.700 -1.359 0.000 0.836 5 D N 1.089 121.281 120.400 -0.346 0.000 2.182 5 D HA -0.146 4.494 4.640 0.001 0.000 0.201 5 D C 1.530 177.777 176.300 -0.089 0.000 0.986 5 D CA 1.258 55.164 54.000 -0.157 0.000 0.847 5 D CB -0.512 40.255 40.800 -0.055 0.000 0.942 5 D HN 0.503 nan 8.370 nan 0.000 0.467 6 F N -0.004 119.973 119.950 0.045 0.000 2.408 6 F HA -0.045 4.482 4.527 0.000 0.000 0.300 6 F C 2.031 177.896 175.800 0.109 0.000 1.090 6 F CA -0.306 57.726 58.000 0.053 0.000 1.427 6 F CB -1.596 37.416 39.000 0.020 0.000 1.070 6 F HN -0.061 nan 8.300 nan 0.000 0.549 7 c N 0.944 119.627 118.600 0.139 0.000 2.409 7 c HA -0.110 4.461 4.570 0.001 0.000 0.284 7 c C 2.350 176.633 174.090 0.322 0.000 1.354 7 c CA 0.853 57.342 56.329 0.267 0.000 1.787 7 c CB -1.033 41.467 42.510 -0.016 0.000 1.900 7 c HN 0.477 nan 8.230 nan 0.000 0.520 8 E N 0.337 120.655 120.200 0.196 0.000 2.474 8 E HA 0.224 4.574 4.350 0.001 0.000 0.195 8 E C 0.441 177.126 176.600 0.141 0.000 1.039 8 E CA 0.075 56.575 56.400 0.165 0.000 0.881 8 E CB 0.052 29.810 29.700 0.096 0.000 0.970 8 E HN 0.643 nan 8.360 nan 0.000 0.486 9 L N 2.223 123.543 121.223 0.161 0.000 2.395 9 L HA 0.217 4.558 4.340 0.001 0.000 0.269 9 L C -2.070 174.840 176.870 0.068 0.000 1.133 9 L CA -1.865 53.036 54.840 0.102 0.000 0.812 9 L CB 0.068 42.188 42.059 0.101 0.000 1.125 9 L HN -0.217 nan 8.230 nan 0.000 0.452 10 P HA 0.091 nan 4.420 nan 0.000 0.272 10 P C -0.734 176.404 177.300 -0.270 0.000 1.223 10 P CA -0.428 62.610 63.100 -0.103 0.000 0.784 10 P CB 0.566 32.206 31.700 -0.099 0.000 0.923 11 A N 1.721 124.157 122.820 -0.641 0.000 2.531 11 A HA 0.212 4.532 4.320 0.001 0.000 0.236 11 A C 0.156 177.404 177.584 -0.560 0.000 1.062 11 A CA 0.729 52.129 52.037 -1.062 0.000 0.760 11 A CB -0.490 17.364 19.000 -1.910 0.000 0.995 11 A HN 0.520 nan 8.150 nan 0.000 0.501 12 D N 1.145 121.310 120.400 -0.391 0.000 2.602 12 D HA 0.325 4.966 4.640 0.001 0.000 0.245 12 D C 0.857 177.330 176.300 0.287 0.000 1.325 12 D CA -0.217 53.761 54.000 -0.036 0.000 0.952 12 D CB 1.155 41.951 40.800 -0.007 0.000 1.317 12 D HN 0.324 nan 8.370 nan 0.000 0.577 13 T N 1.400 116.129 114.554 0.291 0.000 2.915 13 T HA 0.263 4.613 4.350 0.001 0.000 0.269 13 T C 1.054 175.871 174.700 0.195 0.000 1.071 13 T CA 1.000 63.304 62.100 0.341 0.000 1.132 13 T CB -0.506 68.475 68.868 0.188 0.000 0.878 13 T HN 0.817 nan 8.240 nan 0.000 0.479 14 G N 1.641 110.524 108.800 0.138 0.000 2.796 14 G HA2 -0.162 3.798 3.960 0.001 0.000 0.226 14 G HA3 -0.162 3.798 3.960 0.001 0.000 0.226 14 G C -1.999 172.899 174.900 -0.003 0.000 1.381 14 G CA -0.219 44.919 45.100 0.063 0.000 0.867 14 G HN 0.237 nan 8.290 nan 0.000 0.552 15 P HA 0.268 nan 4.420 nan 0.000 0.257 15 P C 0.855 178.126 177.300 -0.048 0.000 1.241 15 P CA 0.313 63.397 63.100 -0.027 0.000 0.816 15 P CB 0.217 31.907 31.700 -0.016 0.000 1.150 16 c N 0.726 119.274 118.600 -0.086 0.000 2.563 16 c HA 0.320 4.891 4.570 0.001 0.000 0.358 16 c C 1.593 175.633 174.090 -0.083 0.000 1.336 16 c CA -0.348 55.928 56.329 -0.089 0.000 2.454 16 c CB -0.031 42.408 42.510 -0.118 0.000 2.448 16 c HN 0.211 nan 8.230 nan 0.000 0.670 17 R N 0.467 120.929 120.500 -0.062 0.000 2.727 17 R HA 0.317 4.658 4.340 0.001 0.000 0.410 17 R C -0.276 175.991 176.300 -0.056 0.000 1.101 17 R CA -0.057 56.011 56.100 -0.053 0.000 1.045 17 R CB 0.338 30.615 30.300 -0.040 0.000 1.380 17 R HN 0.672 nan 8.270 nan 0.000 0.587 18 V N -2.226 117.652 119.914 -0.059 0.000 3.284 18 V HA 0.589 4.710 4.120 0.001 0.000 0.309 18 V C -0.214 175.814 176.094 -0.110 0.000 1.190 18 V CA -1.255 60.996 62.300 -0.082 0.000 1.038 18 V CB 1.882 33.675 31.823 -0.051 0.000 1.198 18 V HN 0.164 nan 8.190 nan 0.000 0.465 19 R N 0.105 120.460 120.500 -0.242 0.000 2.473 19 R HA 0.543 4.883 4.340 0.001 0.000 0.303 19 R C -2.327 173.739 176.300 -0.390 0.000 1.002 19 R CA -0.426 55.544 56.100 -0.218 0.000 0.884 19 R CB 1.194 31.390 30.300 -0.173 0.000 1.173 19 R HN 0.729 nan 8.270 nan 0.000 0.464 20 F N 5.961 125.864 119.950 -0.078 0.000 2.434 20 F HA 0.389 4.916 4.527 0.001 0.000 0.367 20 F C -1.986 173.751 175.800 -0.106 0.000 1.093 20 F CA -2.388 55.588 58.000 -0.040 0.000 1.085 20 F CB 1.926 40.959 39.000 0.054 0.000 1.322 20 F HN 0.374 nan 8.300 nan 0.000 0.452 21 P HA 0.176 nan 4.420 nan 0.000 0.267 21 P C -0.472 176.782 177.300 -0.076 0.000 1.209 21 P CA 0.385 63.434 63.100 -0.086 0.000 0.763 21 P CB 1.041 32.712 31.700 -0.049 0.000 0.816 22 S N 1.700 117.233 115.700 -0.278 0.000 2.720 22 S HA 0.694 5.165 4.470 0.001 0.000 0.287 22 S C -1.149 173.361 174.600 -0.150 0.000 1.168 22 S CA -0.384 57.727 58.200 -0.149 0.000 0.832 22 S CB 0.934 63.918 63.200 -0.360 0.000 1.166 22 S HN 0.184 nan 8.310 nan 0.000 0.493 23 F N 1.282 121.479 119.950 0.411 0.000 2.551 23 F HA 0.634 5.162 4.527 0.000 0.000 0.316 23 F C -0.590 175.671 175.800 0.769 0.000 1.089 23 F CA -0.747 57.571 58.000 0.531 0.000 0.915 23 F CB 1.588 40.766 39.000 0.296 0.000 1.186 23 F HN 0.692 nan 8.300 nan 0.000 0.456 24 Y N 0.593 121.249 120.300 0.592 0.000 2.545 24 Y HA 0.627 5.178 4.550 0.001 0.000 0.348 24 Y C -1.762 174.349 175.900 0.352 0.000 1.002 24 Y CA -1.921 56.419 58.100 0.399 0.000 1.039 24 Y CB 0.929 39.334 38.460 -0.092 0.000 1.271 24 Y HN 0.574 nan 8.280 nan 0.000 0.467 25 Y N 3.652 124.051 120.300 0.165 0.000 2.359 25 Y HA 0.300 4.850 4.550 0.000 0.000 0.334 25 Y C -0.390 175.472 175.900 -0.063 0.000 1.058 25 Y CA -0.531 57.556 58.100 -0.021 0.000 1.244 25 Y CB 0.673 39.190 38.460 0.095 0.000 1.187 25 Y HN 0.812 nan 8.280 nan 0.000 0.510 26 N N 8.561 126.785 118.700 -0.793 0.000 2.546 26 N HA 0.247 4.987 4.740 0.001 0.000 0.238 26 N C -2.342 172.750 175.510 -0.697 0.000 0.984 26 N CA -2.078 50.667 53.050 -0.508 0.000 0.935 26 N CB 1.681 39.938 38.487 -0.384 0.000 1.122 26 N HN 0.410 nan 8.380 nan 0.000 0.510 27 P HA -0.047 nan 4.420 nan 0.000 0.220 27 P C 0.528 177.741 177.300 -0.144 0.000 1.148 27 P CA 0.899 63.849 63.100 -0.251 0.000 0.803 27 P CB 0.516 32.246 31.700 0.050 0.000 0.782 28 D N -0.396 119.937 120.400 -0.113 0.000 2.144 28 D HA -0.131 4.509 4.640 0.001 0.000 0.200 28 D C 1.668 177.919 176.300 -0.081 0.000 0.978 28 D CA 1.064 55.025 54.000 -0.064 0.000 0.833 28 D CB -0.249 40.529 40.800 -0.036 0.000 0.961 28 D HN 0.255 nan 8.370 nan 0.000 0.470 29 E N 0.471 120.589 120.200 -0.137 0.000 2.385 29 E HA 0.003 4.354 4.350 0.001 0.000 0.194 29 E C 0.382 176.901 176.600 -0.135 0.000 1.013 29 E CA 0.035 56.362 56.400 -0.123 0.000 0.866 29 E CB 0.342 29.962 29.700 -0.133 0.000 0.832 29 E HN 0.292 nan 8.360 nan 0.000 0.500 30 K N 0.942 121.219 120.400 -0.204 0.000 3.069 30 K HA -0.220 4.101 4.320 0.001 0.000 0.267 30 K C -0.157 176.403 176.600 -0.067 0.000 1.082 30 K CA 0.958 57.179 56.287 -0.111 0.000 0.782 30 K CB -1.385 31.126 32.500 0.018 0.000 1.230 30 K HN 0.290 nan 8.250 nan 0.000 0.488 31 K N -1.716 118.531 120.400 -0.255 0.000 2.555 31 K HA 0.509 4.829 4.320 0.001 0.000 0.279 31 K C -0.688 175.797 176.600 -0.191 0.000 0.986 31 K CA -1.081 55.145 56.287 -0.101 0.000 0.880 31 K CB 1.549 34.010 32.500 -0.064 0.000 1.474 31 K HN 0.003 nan 8.250 nan 0.000 0.433 32 c N 1.790 120.383 118.600 -0.012 0.000 2.452 32 c HA 0.532 5.102 4.570 0.001 0.000 0.379 32 c C -0.019 174.102 174.090 0.052 0.000 1.275 32 c CA -0.458 55.876 56.329 0.008 0.000 2.056 32 c CB -0.902 41.664 42.510 0.092 0.000 2.506 32 c HN 0.510 nan 8.230 nan 0.000 0.560 33 L N 2.325 123.506 121.223 -0.069 0.000 2.371 33 L HA 0.470 4.810 4.340 0.001 0.000 0.262 33 L C 0.112 177.046 176.870 0.107 0.000 1.006 33 L CA -0.547 54.289 54.840 -0.007 0.000 0.818 33 L CB 1.288 43.221 42.059 -0.210 0.000 1.354 33 L HN 0.587 nan 8.230 nan 0.000 0.415 34 E N 1.905 122.097 120.200 -0.013 0.000 2.373 34 E HA 0.365 4.716 4.350 0.001 0.000 0.267 34 E C -1.266 175.461 176.600 0.212 0.000 1.032 34 E CA 0.181 56.418 56.400 -0.271 0.000 0.889 34 E CB 1.413 30.926 29.700 -0.311 0.000 0.984 34 E HN 0.397 nan 8.360 nan 0.000 0.425 35 F N 0.400 120.311 119.950 -0.064 0.000 2.711 35 F HA 0.499 5.026 4.527 0.001 0.000 0.313 35 F C -1.270 174.535 175.800 0.008 0.000 1.141 35 F CA -1.313 56.698 58.000 0.017 0.000 0.941 35 F CB 0.917 39.945 39.000 0.047 0.000 1.349 35 F HN 0.059 nan 8.300 nan 0.000 0.464 36 I N 2.995 123.461 120.570 -0.173 0.000 2.315 36 I HA 0.201 4.371 4.170 0.001 0.000 0.291 36 I C -0.917 175.036 176.117 -0.273 0.000 1.006 36 I CA -0.621 60.531 61.300 -0.246 0.000 1.265 36 I CB 0.890 38.849 38.000 -0.068 0.000 1.387 36 I HN 0.662 nan 8.210 nan 0.000 0.475 37 Y N 5.079 125.091 120.300 -0.479 0.000 2.313 37 Y HA 0.494 5.045 4.550 0.000 0.000 0.332 37 Y C 1.244 177.159 175.900 0.025 0.000 1.071 37 Y CA -0.786 57.193 58.100 -0.202 0.000 1.169 37 Y CB 1.807 40.134 38.460 -0.222 0.000 1.192 37 Y HN 0.691 nan 8.280 nan 0.000 0.487 38 G N 2.249 110.805 108.800 -0.407 0.000 2.920 38 G HA2 0.305 4.266 3.960 0.001 0.000 0.208 38 G HA3 0.305 4.266 3.960 0.001 0.000 0.208 38 G C 1.021 175.680 174.900 -0.403 0.000 1.159 38 G CA 0.383 45.298 45.100 -0.309 0.000 0.784 38 G HN 1.523 nan 8.290 nan 0.000 0.535 39 G N -1.658 106.543 108.800 -0.999 0.000 2.253 39 G HA2 -0.177 3.783 3.960 0.001 0.000 0.209 39 G HA3 -0.177 3.783 3.960 0.001 0.000 0.209 39 G C 0.418 175.034 174.900 -0.474 0.000 0.997 39 G CA 0.365 45.120 45.100 -0.575 0.000 0.640 39 G HN 1.496 nan 8.290 nan 0.000 0.496 40 c N -1.334 116.968 118.600 -0.496 0.000 3.171 40 c HA 0.931 5.501 4.570 0.001 0.000 0.308 40 c C 0.729 174.841 174.090 0.037 0.000 1.334 40 c CA 0.266 56.534 56.329 -0.102 0.000 1.473 40 c CB 1.817 44.287 42.510 -0.066 0.000 1.866 40 c HN 0.992 nan 8.230 nan 0.000 0.465 41 E N 0.762 121.029 120.200 0.112 0.000 3.365 41 E HA -0.057 4.294 4.350 0.001 0.000 0.286 41 E C 0.856 177.593 176.600 0.228 0.000 1.466 41 E CA 2.470 58.940 56.400 0.118 0.000 1.995 41 E CB -1.758 27.979 29.700 0.061 0.000 1.981 41 E HN 2.814 nan 8.360 nan 0.000 0.495 42 G N 1.304 110.212 108.800 0.180 0.000 2.552 42 G HA2 -0.203 3.757 3.960 0.001 0.000 0.265 42 G HA3 -0.203 3.757 3.960 0.001 0.000 0.265 42 G C -0.170 174.747 174.900 0.029 0.000 1.234 42 G CA 1.651 46.849 45.100 0.163 0.000 0.944 42 G HN 1.336 nan 8.290 nan 0.000 0.568 43 N N -2.420 116.246 118.700 -0.057 0.000 3.039 43 N HA 0.740 5.481 4.740 0.001 0.000 0.257 43 N C 0.693 176.055 175.510 -0.247 0.000 1.497 43 N CA 0.646 53.629 53.050 -0.113 0.000 0.861 43 N CB 0.892 39.346 38.487 -0.054 0.000 1.479 43 N HN 1.590 nan 8.380 nan 0.000 0.547 44 A N -0.949 121.679 122.820 -0.321 0.000 2.235 44 A HA 0.059 4.379 4.320 0.001 0.000 0.208 44 A C 0.720 177.836 177.584 -0.780 0.000 1.172 44 A CA 0.392 52.017 52.037 -0.687 0.000 0.786 44 A CB -0.974 17.416 19.000 -1.016 0.000 0.804 44 A HN 0.608 nan 8.150 nan 0.000 0.479 45 N N 2.108 120.642 118.700 -0.278 0.000 3.050 45 N HA 0.053 4.793 4.740 0.001 0.000 0.289 45 N C -1.093 174.403 175.510 -0.023 0.000 1.209 45 N CA -0.007 53.056 53.050 0.022 0.000 1.154 45 N CB -0.654 37.979 38.487 0.243 0.000 1.444 45 N HN 0.335 nan 8.380 nan 0.000 0.529 46 N N 2.550 120.997 118.700 -0.422 0.000 2.812 46 N HA 0.156 4.897 4.740 0.001 0.000 0.262 46 N C -1.989 173.243 175.510 -0.464 0.000 1.241 46 N CA -0.233 52.718 53.050 -0.165 0.000 0.854 46 N CB -0.078 38.228 38.487 -0.301 0.000 1.506 46 N HN 0.000 nan 8.380 nan 0.000 0.576 47 F N 2.312 122.383 119.950 0.202 0.000 2.563 47 F HA 0.564 5.091 4.527 0.001 0.000 0.316 47 F C 1.704 177.627 175.800 0.205 0.000 1.076 47 F CA -0.868 57.227 58.000 0.159 0.000 0.921 47 F CB 1.727 40.842 39.000 0.193 0.000 1.209 47 F HN 0.241 nan 8.300 nan 0.000 0.462 48 I N 0.288 121.049 120.570 0.319 0.000 2.439 48 I HA -0.078 4.093 4.170 0.001 0.000 0.251 48 I C 0.823 177.136 176.117 0.327 0.000 1.139 48 I CA 0.998 62.458 61.300 0.266 0.000 1.438 48 I CB -0.127 37.973 38.000 0.167 0.000 1.085 48 I HN 0.656 nan 8.210 nan 0.000 0.427 49 T N -3.051 111.651 114.554 0.247 0.000 2.887 49 T HA 0.258 4.608 4.350 0.001 0.000 0.288 49 T C 0.548 175.100 174.700 -0.247 0.000 1.021 49 T CA -0.874 61.245 62.100 0.032 0.000 1.000 49 T CB 2.613 71.469 68.868 -0.021 0.000 1.034 49 T HN -0.015 nan 8.240 nan 0.000 0.467 50 K N 0.983 120.839 120.400 -0.908 0.000 2.063 50 K HA -0.205 4.115 4.320 0.001 0.000 0.208 50 K C 2.088 178.421 176.600 -0.445 0.000 1.048 50 K CA 2.124 57.792 56.287 -1.032 0.000 0.928 50 K CB -0.151 31.603 32.500 -1.244 0.000 0.713 50 K HN 0.887 nan 8.250 nan 0.000 0.442 51 E N 0.296 120.307 120.200 -0.316 0.000 2.077 51 E HA -0.263 4.087 4.350 0.001 0.000 0.193 51 E C 1.971 178.456 176.600 -0.191 0.000 0.989 51 E CA 1.474 57.753 56.400 -0.202 0.000 0.800 51 E CB -0.238 29.381 29.700 -0.135 0.000 0.746 51 E HN 0.443 nan 8.360 nan 0.000 0.452 52 E N 0.443 120.541 120.200 -0.170 0.000 2.072 52 E HA -0.205 4.146 4.350 0.001 0.000 0.191 52 E C 2.132 178.448 176.600 -0.472 0.000 0.985 52 E CA 1.270 57.575 56.400 -0.159 0.000 0.801 52 E CB -0.192 29.528 29.700 0.034 0.000 0.750 52 E HN 0.436 nan 8.360 nan 0.000 0.452 53 c N 1.428 119.589 118.600 -0.731 0.000 2.413 53 c HA -0.116 4.454 4.570 0.001 0.000 0.276 53 c C 2.503 176.234 174.090 -0.597 0.000 1.236 53 c CA 1.205 56.794 56.329 -1.233 0.000 1.735 53 c CB -0.892 41.266 42.510 -0.587 0.000 2.031 53 c HN 0.479 nan 8.230 nan 0.000 0.474 54 E N 0.209 120.206 120.200 -0.337 0.000 2.072 54 E HA -0.146 4.204 4.350 0.001 0.000 0.191 54 E C 2.436 178.909 176.600 -0.212 0.000 0.985 54 E CA 1.383 57.660 56.400 -0.206 0.000 0.801 54 E CB -0.783 28.833 29.700 -0.140 0.000 0.750 54 E HN 0.721 nan 8.360 nan 0.000 0.452 55 S N 0.083 115.660 115.700 -0.206 0.000 2.368 55 S HA -0.126 4.344 4.470 0.001 0.000 0.225 55 S C 2.042 176.553 174.600 -0.149 0.000 1.030 55 S CA 1.819 59.931 58.200 -0.146 0.000 0.999 55 S CB -0.109 63.027 63.200 -0.107 0.000 0.844 55 S HN 0.220 nan 8.310 nan 0.000 0.459 56 T N -0.272 114.167 114.554 -0.192 0.000 2.894 56 T HA 0.038 4.388 4.350 0.001 0.000 0.258 56 T C 1.784 176.367 174.700 -0.195 0.000 1.043 56 T CA 1.281 63.314 62.100 -0.112 0.000 1.141 56 T CB -0.284 68.621 68.868 0.062 0.000 0.873 56 T HN 0.492 nan 8.240 nan 0.000 0.449 57 c N 0.926 119.321 118.600 -0.342 0.000 3.097 57 c HA 0.704 5.274 4.570 0.001 0.000 0.335 57 c C 1.428 174.975 174.090 -0.905 0.000 1.283 57 c CA -1.198 54.778 56.329 -0.588 0.000 1.778 57 c CB -0.584 41.554 42.510 -0.620 0.000 2.365 57 c HN 0.574 nan 8.230 nan 0.000 0.627 58 A N 1.268 123.749 122.820 -0.565 0.000 2.371 58 A HA 0.688 5.009 4.320 0.001 0.000 0.257 58 A C 0.569 178.036 177.584 -0.196 0.000 1.089 58 A CA 0.414 52.262 52.037 -0.315 0.000 0.794 58 A CB 0.129 19.092 19.000 -0.062 0.000 1.029 58 A HN 0.557 nan 8.150 nan 0.000 0.488 59 A N 0.000 122.765 122.820 -0.092 0.000 2.254 59 A HA 0.000 4.320 4.320 0.001 0.000 0.244 59 A CA 0.000 51.999 52.037 -0.064 0.000 0.836 59 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 59 A HN 0.000 nan 8.150 nan 0.000 0.486