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 1bbz_1_G DATA FIRST_RESID 1 DATA SEQUENCE NLFVALYDFV ASGDNTLSIT KGEKLRVLGY NHNGEWCEAQ TKNGQGWVPS DATA SEQUENCE NYITPVNS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.717 175.510 0.346 0.000 1.280 1 N CA 0.000 53.217 53.050 0.278 0.000 0.885 1 N CB 0.000 38.716 38.487 0.382 0.000 1.341 2 L N 1.475 122.831 121.223 0.223 0.000 2.272 2 L HA 0.855 5.194 4.340 -0.000 0.000 0.289 2 L C -1.289 175.658 176.870 0.128 0.000 1.032 2 L CA -0.234 54.718 54.840 0.186 0.000 0.810 2 L CB -0.262 41.830 42.059 0.055 0.000 1.205 2 L HN 0.822 nan 8.230 nan 0.000 0.422 3 F N 3.288 123.241 119.950 0.004 0.000 2.631 3 F HA 0.627 5.154 4.527 -0.000 0.000 0.328 3 F C -0.009 175.792 175.800 0.002 0.000 1.067 3 F CA -0.749 57.255 58.000 0.007 0.000 0.969 3 F CB 2.070 41.081 39.000 0.017 0.000 1.332 3 F HN 0.110 nan 8.300 nan 0.000 0.490 4 V N 1.219 121.245 119.914 0.187 0.000 2.709 4 V HA 0.836 4.956 4.120 -0.000 0.000 0.308 4 V C -0.985 175.160 176.094 0.085 0.000 1.062 4 V CA -0.817 61.539 62.300 0.094 0.000 0.901 4 V CB 1.663 33.499 31.823 0.023 0.000 1.003 4 V HN 0.949 nan 8.190 nan 0.000 0.425 5 A N 6.034 128.892 122.820 0.064 0.000 2.409 5 A HA 0.519 4.839 4.320 -0.000 0.000 0.267 5 A C 0.714 178.254 177.584 -0.074 0.000 1.127 5 A CA -0.220 51.846 52.037 0.048 0.000 0.795 5 A CB 0.341 19.404 19.000 0.104 0.000 1.061 5 A HN 0.991 nan 8.150 nan 0.000 0.502 6 L N 1.467 122.541 121.223 -0.248 0.000 2.270 6 L HA 0.069 4.408 4.340 -0.000 0.000 0.210 6 L C -0.258 176.131 176.870 -0.800 0.000 1.104 6 L CA 0.820 55.278 54.840 -0.635 0.000 0.804 6 L CB -0.397 41.047 42.059 -1.024 0.000 0.937 6 L HN 0.787 nan 8.230 nan 0.000 0.450 7 Y N -2.551 117.722 120.300 -0.045 0.000 2.655 7 Y HA 0.383 4.933 4.550 -0.000 0.000 0.336 7 Y C -0.681 175.299 175.900 0.132 0.000 1.154 7 Y CA -1.954 56.113 58.100 -0.055 0.000 1.055 7 Y CB 0.446 38.710 38.460 -0.327 0.000 1.295 7 Y HN -0.273 nan 8.280 nan 0.000 0.465 8 D N 1.096 121.693 120.400 0.327 0.000 2.345 8 D HA 0.340 4.980 4.640 -0.000 0.000 0.247 8 D C -1.421 175.183 176.300 0.507 0.000 1.108 8 D CA 0.471 54.662 54.000 0.319 0.000 0.894 8 D CB 0.566 41.485 40.800 0.198 0.000 1.203 8 D HN 0.404 nan 8.370 nan 0.000 0.430 9 F N 2.717 122.840 119.950 0.288 0.000 2.557 9 F HA 0.442 4.969 4.527 -0.000 0.000 0.316 9 F C -1.596 174.289 175.800 0.142 0.000 1.141 9 F CA -0.804 57.340 58.000 0.240 0.000 0.922 9 F CB 1.138 40.239 39.000 0.168 0.000 1.194 9 F HN 0.082 nan 8.300 nan 0.000 0.443 10 V N 6.205 125.748 119.914 -0.618 0.000 2.394 10 V HA 0.666 4.786 4.120 -0.000 0.000 0.282 10 V C 0.523 176.124 176.094 -0.822 0.000 1.031 10 V CA -0.643 61.352 62.300 -0.508 0.000 0.881 10 V CB 0.962 32.644 31.823 -0.236 0.000 0.982 10 V HN 1.052 nan 8.190 nan 0.000 0.451 11 A N 4.056 126.600 122.820 -0.460 0.000 2.561 11 A HA 0.328 4.648 4.320 -0.000 0.000 0.234 11 A C 1.050 178.527 177.584 -0.178 0.000 1.055 11 A CA 0.616 52.509 52.037 -0.240 0.000 0.756 11 A CB 0.126 19.109 19.000 -0.029 0.000 0.986 11 A HN 1.305 nan 8.150 nan 0.000 0.505 12 S N 1.271 116.927 115.700 -0.072 0.000 2.664 12 S HA 0.533 5.003 4.470 -0.000 0.000 0.245 12 S C 0.839 175.436 174.600 -0.005 0.000 1.019 12 S CA 0.495 58.677 58.200 -0.030 0.000 0.996 12 S CB -0.731 62.483 63.200 0.023 0.000 0.878 12 S HN 2.665 nan 8.310 nan 0.000 0.493 13 G N 1.648 110.446 108.800 -0.004 0.000 2.660 13 G HA2 0.027 3.987 3.960 -0.000 0.000 0.215 13 G HA3 0.027 3.987 3.960 -0.000 0.000 0.215 13 G C -0.558 174.332 174.900 -0.016 0.000 1.345 13 G CA -0.206 44.890 45.100 -0.006 0.000 0.877 13 G HN 0.523 nan 8.290 nan 0.000 0.549 14 D N 0.272 120.654 120.400 -0.029 0.000 2.772 14 D HA -0.158 4.481 4.640 -0.000 0.000 0.233 14 D C 1.028 177.310 176.300 -0.030 0.000 1.143 14 D CA 1.902 55.866 54.000 -0.061 0.000 0.700 14 D CB -1.128 39.597 40.800 -0.125 0.000 1.076 14 D HN 1.276 nan 8.370 nan 0.000 0.430 15 N N -2.867 115.854 118.700 0.036 0.000 2.800 15 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 15 N C 0.094 175.706 175.510 0.171 0.000 1.078 15 N CA 1.530 54.648 53.050 0.114 0.000 0.804 15 N CB -1.989 36.620 38.487 0.203 0.000 1.135 15 N HN 0.666 nan 8.380 nan 0.000 0.565 16 T N -1.243 113.383 114.554 0.120 0.000 2.868 16 T HA 0.520 4.870 4.350 -0.000 0.000 0.292 16 T C 0.392 175.219 174.700 0.212 0.000 1.028 16 T CA -0.722 61.505 62.100 0.212 0.000 1.059 16 T CB 2.173 71.212 68.868 0.286 0.000 0.991 16 T HN 0.207 nan 8.240 nan 0.000 0.531 17 L N 1.450 122.862 121.223 0.316 0.000 2.356 17 L HA 0.564 4.904 4.340 -0.000 0.000 0.277 17 L C -0.216 176.855 176.870 0.336 0.000 0.996 17 L CA -0.329 54.646 54.840 0.225 0.000 0.822 17 L CB 2.055 44.189 42.059 0.126 0.000 1.256 17 L HN 0.843 nan 8.230 nan 0.000 0.413 18 S N 6.112 121.918 115.700 0.176 0.000 2.549 18 S HA 0.632 5.102 4.470 -0.000 0.000 0.279 18 S C -0.168 174.554 174.600 0.202 0.000 1.321 18 S CA -0.295 57.994 58.200 0.149 0.000 1.054 18 S CB 0.202 63.422 63.200 0.034 0.000 0.899 18 S HN 0.625 nan 8.310 nan 0.000 0.497 19 I N -0.400 120.335 120.570 0.274 0.000 2.769 19 I HA 0.654 4.824 4.170 -0.000 0.000 0.298 19 I C -0.832 175.410 176.117 0.209 0.000 1.128 19 I CA -0.642 60.791 61.300 0.223 0.000 1.031 19 I CB 2.430 40.573 38.000 0.238 0.000 1.235 19 I HN 0.317 nan 8.210 nan 0.000 0.423 20 T N 3.306 117.948 114.554 0.147 0.000 2.855 20 T HA 0.280 4.630 4.350 -0.000 0.000 0.281 20 T C -0.286 174.479 174.700 0.108 0.000 1.007 20 T CA -0.610 61.564 62.100 0.124 0.000 1.009 20 T CB 1.484 70.402 68.868 0.084 0.000 0.983 20 T HN 0.635 nan 8.240 nan 0.000 0.455 21 K N 1.324 121.784 120.400 0.100 0.000 2.466 21 K HA 0.204 4.524 4.320 -0.000 0.000 0.278 21 K C 1.279 177.898 176.600 0.032 0.000 1.048 21 K CA 1.266 57.585 56.287 0.053 0.000 1.088 21 K CB -0.467 32.062 32.500 0.048 0.000 0.884 21 K HN 0.930 nan 8.250 nan 0.000 0.478 22 G N 2.873 111.682 108.800 0.015 0.000 2.234 22 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.235 22 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.235 22 G C 0.009 174.927 174.900 0.029 0.000 0.997 22 G CA 0.220 45.328 45.100 0.013 0.000 0.623 22 G HN 0.703 nan 8.290 nan 0.000 0.514 23 E N 1.439 121.666 120.200 0.046 0.000 2.384 23 E HA 0.392 4.741 4.350 -0.000 0.000 0.266 23 E C 0.277 176.912 176.600 0.058 0.000 1.012 23 E CA -0.281 56.150 56.400 0.052 0.000 0.901 23 E CB 0.383 30.122 29.700 0.065 0.000 0.967 23 E HN 0.135 nan 8.360 nan 0.000 0.435 24 K N 3.534 123.965 120.400 0.052 0.000 2.098 24 K HA 0.477 4.797 4.320 -0.000 0.000 0.257 24 K C -0.259 176.382 176.600 0.069 0.000 0.999 24 K CA -0.565 55.760 56.287 0.064 0.000 0.924 24 K CB 0.892 33.421 32.500 0.047 0.000 1.028 24 K HN 0.522 nan 8.250 nan 0.000 0.466 25 L N -2.314 118.966 121.223 0.095 0.000 2.710 25 L HA 0.565 4.905 4.340 -0.000 0.000 0.260 25 L C -0.782 176.137 176.870 0.081 0.000 0.993 25 L CA -1.106 53.771 54.840 0.062 0.000 0.877 25 L CB 1.746 43.824 42.059 0.031 0.000 1.461 25 L HN 0.514 nan 8.230 nan 0.000 0.413 26 R N 1.038 121.544 120.500 0.009 0.000 2.460 26 R HA 0.845 5.185 4.340 -0.000 0.000 0.303 26 R C -1.603 174.615 176.300 -0.137 0.000 0.968 26 R CA -0.687 55.413 56.100 0.000 0.000 0.889 26 R CB 2.007 32.300 30.300 -0.010 0.000 1.123 26 R HN 0.656 nan 8.270 nan 0.000 0.455 27 V N 6.722 126.513 119.914 -0.204 0.000 2.394 27 V HA 0.185 4.305 4.120 -0.000 0.000 0.282 27 V C 0.970 176.898 176.094 -0.276 0.000 1.031 27 V CA -0.369 61.692 62.300 -0.398 0.000 0.881 27 V CB 1.597 32.988 31.823 -0.720 0.000 0.982 27 V HN 0.855 nan 8.190 nan 0.000 0.451 28 L N 3.722 124.756 121.223 -0.315 0.000 2.298 28 L HA 0.506 4.846 4.340 -0.000 0.000 0.209 28 L C 1.090 177.814 176.870 -0.242 0.000 1.084 28 L CA 0.969 55.667 54.840 -0.237 0.000 0.816 28 L CB 0.180 42.093 42.059 -0.243 0.000 0.967 28 L HN 0.828 nan 8.230 nan 0.000 0.460 29 G N -2.095 106.469 108.800 -0.393 0.000 2.342 29 G HA2 0.381 4.341 3.960 -0.000 0.000 0.297 29 G HA3 0.381 4.341 3.960 -0.000 0.000 0.297 29 G C -2.206 172.383 174.900 -0.519 0.000 1.313 29 G CA -0.574 44.329 45.100 -0.329 0.000 0.830 29 G HN -0.205 nan 8.290 nan 0.000 0.506 30 Y N 0.372 120.774 120.300 0.170 0.000 2.570 30 Y HA 0.559 5.109 4.550 -0.000 0.000 0.345 30 Y C 0.694 176.784 175.900 0.316 0.000 1.014 30 Y CA -1.017 57.235 58.100 0.253 0.000 1.063 30 Y CB 1.851 40.388 38.460 0.128 0.000 1.272 30 Y HN 0.765 nan 8.280 nan 0.000 0.477 31 N N 0.669 119.631 118.700 0.436 0.000 2.366 31 N HA -0.033 4.707 4.740 -0.000 0.000 0.277 31 N C 1.103 176.741 175.510 0.213 0.000 1.275 31 N CA 0.096 53.297 53.050 0.251 0.000 0.964 31 N CB -0.112 38.416 38.487 0.067 0.000 1.167 31 N HN 0.927 nan 8.380 nan 0.000 0.568 32 H N 0.162 119.275 119.070 0.072 0.000 2.319 32 H HA -0.184 4.372 4.556 -0.000 0.000 0.297 32 H C 0.774 176.136 175.328 0.056 0.000 1.097 32 H CA 2.212 58.294 56.048 0.058 0.000 1.285 32 H CB -0.915 28.863 29.762 0.026 0.000 1.368 32 H HN 0.820 nan 8.280 nan 0.000 0.495 33 N N 0.144 118.369 118.700 -0.792 0.000 2.336 33 N HA 0.078 4.818 4.740 -0.000 0.000 0.189 33 N C 1.196 176.581 175.510 -0.210 0.000 1.113 33 N CA 0.478 53.246 53.050 -0.471 0.000 0.858 33 N CB 0.299 38.448 38.487 -0.564 0.000 0.970 33 N HN 0.537 nan 8.380 nan 0.000 0.471 34 G N 1.538 110.283 108.800 -0.091 0.000 2.196 34 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.268 34 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.268 34 G C 0.697 175.602 174.900 0.009 0.000 0.975 34 G CA 0.787 45.890 45.100 0.005 0.000 0.648 34 G HN 0.554 nan 8.290 nan 0.000 0.538 35 E N -1.462 118.688 120.200 -0.084 0.000 2.208 35 E HA 0.036 4.385 4.350 -0.000 0.000 0.193 35 E C 0.793 177.221 176.600 -0.287 0.000 0.988 35 E CA 0.576 56.840 56.400 -0.225 0.000 0.828 35 E CB 0.121 29.611 29.700 -0.350 0.000 0.763 35 E HN 0.725 nan 8.360 nan 0.000 0.478 36 W N -0.166 121.149 121.300 0.024 0.000 2.570 36 W HA 0.402 5.062 4.660 0.000 0.000 0.337 36 W C -0.572 176.116 176.519 0.282 0.000 1.067 36 W CA -0.962 56.437 57.345 0.090 0.000 1.229 36 W CB 1.378 30.808 29.460 -0.050 0.000 1.355 36 W HN -0.155 nan 8.180 nan 0.000 0.555 37 C N 3.233 122.865 119.300 0.553 0.000 2.431 37 C HA 0.428 4.888 4.460 -0.000 0.000 0.321 37 C C -0.330 174.663 174.990 0.005 0.000 1.202 37 C CA -0.724 58.384 59.018 0.149 0.000 1.398 37 C CB 0.280 27.985 27.740 -0.058 0.000 2.047 37 C HN 0.680 nan 8.230 nan 0.000 0.465 38 E N 3.763 123.717 120.200 -0.411 0.000 2.070 38 E HA 0.559 4.908 4.350 -0.000 0.000 0.282 38 E C -0.014 176.290 176.600 -0.494 0.000 1.104 38 E CA 0.178 56.091 56.400 -0.811 0.000 0.876 38 E CB 0.733 29.788 29.700 -1.075 0.000 1.055 38 E HN 0.860 nan 8.360 nan 0.000 0.401 39 A N 4.654 127.257 122.820 -0.362 0.000 2.295 39 A HA 0.519 4.839 4.320 -0.000 0.000 0.318 39 A C -0.629 176.835 177.584 -0.201 0.000 1.134 39 A CA -0.673 51.217 52.037 -0.244 0.000 0.827 39 A CB 0.963 19.878 19.000 -0.142 0.000 1.136 39 A HN 0.684 nan 8.150 nan 0.000 0.493 40 Q N 1.028 120.740 119.800 -0.147 0.000 2.303 40 Q HA 0.505 4.845 4.340 -0.000 0.000 0.267 40 Q C -0.414 175.553 176.000 -0.055 0.000 1.011 40 Q CA -0.444 55.296 55.803 -0.105 0.000 0.740 40 Q CB 1.358 30.032 28.738 -0.107 0.000 1.250 40 Q HN 0.935 nan 8.270 nan 0.000 0.458 41 T N -0.193 114.339 114.554 -0.035 0.000 2.870 41 T HA 0.379 4.729 4.350 -0.000 0.000 0.277 41 T C 1.119 175.814 174.700 -0.009 0.000 1.000 41 T CA -0.552 61.542 62.100 -0.009 0.000 0.982 41 T CB 0.952 69.826 68.868 0.009 0.000 1.249 41 T HN 0.582 nan 8.240 nan 0.000 0.589 42 K N 1.301 121.702 120.400 0.002 0.000 2.097 42 K HA -0.117 4.202 4.320 -0.000 0.000 0.205 42 K C 1.336 177.935 176.600 -0.002 0.000 1.050 42 K CA 2.035 58.322 56.287 0.000 0.000 0.938 42 K CB -1.211 31.293 32.500 0.006 0.000 0.718 42 K HN 0.712 nan 8.250 nan 0.000 0.442 43 N N 0.460 119.161 118.700 0.002 0.000 2.392 43 N HA 0.096 4.836 4.740 -0.000 0.000 0.177 43 N C 0.670 176.178 175.510 -0.003 0.000 1.066 43 N CA 0.645 53.697 53.050 0.002 0.000 0.895 43 N CB 0.509 39.002 38.487 0.009 0.000 0.988 43 N HN 0.349 nan 8.380 nan 0.000 0.457 44 G N -1.021 107.774 108.800 -0.008 0.000 2.561 44 G HA2 0.511 4.471 3.960 -0.000 0.000 0.310 44 G HA3 0.511 4.471 3.960 -0.000 0.000 0.310 44 G C -2.297 172.581 174.900 -0.037 0.000 1.292 44 G CA -0.675 44.415 45.100 -0.017 0.000 0.811 44 G HN 0.324 nan 8.290 nan 0.000 0.482 45 Q N -0.616 119.152 119.800 -0.054 0.000 2.418 45 Q HA 0.769 5.109 4.340 -0.000 0.000 0.282 45 Q C -0.348 175.581 176.000 -0.118 0.000 1.044 45 Q CA -0.537 55.204 55.803 -0.103 0.000 0.813 45 Q CB 1.878 30.536 28.738 -0.132 0.000 1.428 45 Q HN 2.267 nan 8.270 nan 0.000 0.402 46 G N -0.053 108.630 108.800 -0.196 0.000 2.321 46 G HA2 0.331 4.291 3.960 -0.000 0.000 0.298 46 G HA3 0.331 4.291 3.960 -0.000 0.000 0.298 46 G C -2.124 172.631 174.900 -0.243 0.000 1.385 46 G CA -1.059 43.915 45.100 -0.209 0.000 0.856 46 G HN 0.446 nan 8.290 nan 0.000 0.584 47 W N 0.354 121.624 121.300 -0.049 0.000 2.238 47 W HA 0.512 5.171 4.660 -0.000 0.000 0.321 47 W C 0.758 177.343 176.519 0.110 0.000 1.293 47 W CA 0.124 57.449 57.345 -0.033 0.000 1.204 47 W CB 1.439 30.737 29.460 -0.269 0.000 1.167 47 W HN 0.599 nan 8.180 nan 0.000 0.553 48 V N 1.013 121.148 119.914 0.370 0.000 3.078 48 V HA 0.664 4.784 4.120 -0.000 0.000 0.311 48 V C -2.827 173.207 176.094 -0.101 0.000 1.138 48 V CA -3.703 58.581 62.300 -0.028 0.000 1.007 48 V CB 1.854 33.611 31.823 -0.112 0.000 1.045 48 V HN 0.260 nan 8.190 nan 0.000 0.432 49 P HA 0.282 nan 4.420 nan 0.000 0.267 49 P C 0.763 177.936 177.300 -0.212 0.000 1.209 49 P CA 0.318 63.011 63.100 -0.678 0.000 0.763 49 P CB 1.062 32.133 31.700 -1.048 0.000 0.816 50 S N 2.922 118.567 115.700 -0.090 0.000 2.383 50 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 50 S C 1.327 175.995 174.600 0.114 0.000 1.030 50 S CA 1.724 59.975 58.200 0.086 0.000 1.002 50 S CB -0.992 62.306 63.200 0.164 0.000 0.829 50 S HN 0.693 nan 8.310 nan 0.000 0.467 51 N N -0.951 117.807 118.700 0.096 0.000 2.434 51 N HA -0.025 4.715 4.740 -0.000 0.000 0.196 51 N C 0.444 176.170 175.510 0.360 0.000 1.183 51 N CA 0.170 53.330 53.050 0.183 0.000 0.849 51 N CB -0.122 38.440 38.487 0.125 0.000 0.992 51 N HN 0.297 nan 8.380 nan 0.000 0.460 52 Y N 1.445 121.800 120.300 0.091 0.000 2.458 52 Y HA 0.392 4.942 4.550 -0.000 0.000 0.256 52 Y C 0.730 176.664 175.900 0.057 0.000 1.159 52 Y CA -0.856 57.356 58.100 0.187 0.000 1.261 52 Y CB 0.347 38.885 38.460 0.130 0.000 1.119 52 Y HN 0.210 nan 8.280 nan 0.000 0.524 53 I N -3.576 117.118 120.570 0.206 0.000 3.042 53 I HA 0.790 4.960 4.170 -0.000 0.000 0.310 53 I C -0.563 175.710 176.117 0.259 0.000 1.117 53 I CA -0.831 60.587 61.300 0.197 0.000 1.003 53 I CB 2.626 40.754 38.000 0.214 0.000 1.228 53 I HN -0.285 nan 8.210 nan 0.000 0.443 54 T N 2.574 117.291 114.554 0.270 0.000 2.894 54 T HA 0.559 4.909 4.350 -0.000 0.000 0.309 54 T C -2.923 171.711 174.700 -0.110 0.000 1.208 54 T CA -1.349 60.831 62.100 0.134 0.000 1.016 54 T CB 2.223 71.096 68.868 0.007 0.000 1.192 54 T HN 0.509 nan 8.240 nan 0.000 0.491 55 P HA 0.205 nan 4.420 nan 0.000 0.268 55 P C -0.424 176.674 177.300 -0.336 0.000 1.205 55 P CA -0.444 62.188 63.100 -0.781 0.000 0.771 55 P CB 0.328 31.633 31.700 -0.658 0.000 0.858 56 V N 0.033 119.791 119.914 -0.260 0.000 2.775 56 V HA 0.277 4.396 4.120 -0.000 0.000 0.299 56 V C 0.305 176.327 176.094 -0.119 0.000 1.062 56 V CA -0.658 61.565 62.300 -0.128 0.000 1.063 56 V CB -0.413 31.367 31.823 -0.072 0.000 0.994 56 V HN 0.682 nan 8.190 nan 0.000 0.483 57 N N 0.837 119.488 118.700 -0.081 0.000 2.756 57 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 57 N C -0.051 175.415 175.510 -0.074 0.000 1.062 57 N CA 1.007 54.017 53.050 -0.066 0.000 0.696 57 N CB -1.168 37.286 38.487 -0.055 0.000 0.946 57 N HN 1.353 nan 8.380 nan 0.000 0.548 58 S N 0.000 115.653 115.700 -0.079 0.000 2.498 58 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 58 S CA 0.000 58.155 58.200 -0.074 0.000 1.107 58 S CB 0.000 63.140 63.200 -0.100 0.000 0.593 58 S HN 0.000 nan 8.310 nan 0.000 0.517