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 2zi0_1_A DATA FIRST_RESID 5 DATA SEQUENCE EIPLHEIIRK LERXNQKKQA QRKRHKLNRK ERGHKSPSEQ RRSELWHARQ DATA SEQUENCE VELSAINSDN 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.579 176.600 -0.034 0.000 1.382 5 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 5 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 6 I N 2.401 122.945 120.570 -0.043 0.000 2.452 6 I HA 0.172 4.342 4.170 0.000 0.000 0.287 6 I C -1.813 174.244 176.117 -0.100 0.000 1.079 6 I CA -1.268 59.992 61.300 -0.067 0.000 1.387 6 I CB -0.562 37.402 38.000 -0.060 0.000 1.404 6 I HN 0.086 nan 8.210 nan 0.000 0.522 7 P HA 0.015 nan 4.420 nan 0.000 0.271 7 P C 0.679 177.807 177.300 -0.286 0.000 1.216 7 P CA -0.500 62.458 63.100 -0.237 0.000 0.776 7 P CB 1.188 32.652 31.700 -0.395 0.000 0.881 8 L N 3.464 124.587 121.223 -0.168 0.000 2.127 8 L HA -0.207 4.133 4.340 0.000 0.000 0.211 8 L C 2.607 179.425 176.870 -0.088 0.000 1.089 8 L CA 1.819 56.602 54.840 -0.095 0.000 0.757 8 L CB -1.363 40.682 42.059 -0.023 0.000 0.899 8 L HN 0.556 nan 8.230 nan 0.000 0.434 9 H N -2.424 116.646 119.070 0.000 0.000 2.421 9 H HA -0.085 4.471 4.556 0.000 0.000 0.298 9 H C 1.539 176.867 175.328 0.000 0.000 1.087 9 H CA 1.133 57.181 56.048 0.000 0.000 1.330 9 H CB -0.186 29.576 29.762 0.000 0.000 1.388 9 H HN 0.353 nan 8.280 nan 0.000 0.526 10 E N 1.461 121.479 120.200 -0.304 0.000 2.072 10 E HA -0.063 4.287 4.350 0.000 0.000 0.191 10 E C 2.636 179.205 176.600 -0.052 0.000 0.985 10 E CA 0.675 57.006 56.400 -0.114 0.000 0.801 10 E CB -0.244 29.352 29.700 -0.173 0.000 0.750 10 E HN 0.570 nan 8.360 nan 0.000 0.452 11 I N 0.841 121.368 120.570 -0.072 0.000 2.194 11 I HA -0.298 3.872 4.170 0.000 0.000 0.246 11 I C 2.399 178.511 176.117 -0.008 0.000 1.093 11 I CA 1.070 62.349 61.300 -0.034 0.000 1.355 11 I CB -0.333 37.645 38.000 -0.036 0.000 1.046 11 I HN 0.059 nan 8.210 nan 0.000 0.413 12 I N 0.240 120.815 120.570 0.008 0.000 2.252 12 I HA -0.248 3.922 4.170 0.000 0.000 0.245 12 I C 2.700 178.834 176.117 0.029 0.000 1.102 12 I CA 1.341 62.657 61.300 0.026 0.000 1.385 12 I CB -0.351 37.676 38.000 0.046 0.000 1.064 12 I HN 0.134 nan 8.210 nan 0.000 0.414 13 R N 0.421 120.946 120.500 0.043 0.000 2.148 13 R HA -0.131 4.209 4.340 0.000 0.000 0.227 13 R C 2.342 178.656 176.300 0.023 0.000 1.103 13 R CA 0.856 56.980 56.100 0.039 0.000 0.983 13 R CB -0.119 30.217 30.300 0.059 0.000 0.874 13 R HN 0.252 nan 8.270 nan 0.000 0.451 14 K N 1.032 121.440 120.400 0.014 0.000 2.031 14 K HA -0.058 4.262 4.320 0.000 0.000 0.205 14 K C 2.033 178.637 176.600 0.006 0.000 1.049 14 K CA 0.965 57.256 56.287 0.007 0.000 0.939 14 K CB -0.034 32.465 32.500 -0.000 0.000 0.717 14 K HN 0.153 nan 8.250 nan 0.000 0.438 15 L N 0.833 122.059 121.223 0.006 0.000 2.081 15 L HA -0.220 4.121 4.340 0.000 0.000 0.212 15 L C 2.372 179.246 176.870 0.008 0.000 1.080 15 L CA 1.514 56.358 54.840 0.006 0.000 0.754 15 L CB -0.431 41.631 42.059 0.005 0.000 0.893 15 L HN 0.326 nan 8.230 nan 0.000 0.433 16 E N -0.320 119.886 120.200 0.011 0.000 2.051 16 E HA -0.137 4.213 4.350 0.000 0.000 0.192 16 E C 1.270 177.876 176.600 0.009 0.000 0.991 16 E CA 0.487 56.894 56.400 0.011 0.000 0.799 16 E CB 0.171 29.879 29.700 0.014 0.000 0.748 16 E HN 0.320 nan 8.360 nan 0.000 0.449 20 Q N 0.623 120.427 119.800 0.006 0.000 2.112 20 Q HA -0.122 4.218 4.340 0.000 0.000 0.206 20 Q C 0.857 176.860 176.000 0.006 0.000 0.987 20 Q CA 1.402 57.208 55.803 0.006 0.000 0.858 20 Q CB 0.043 28.785 28.738 0.005 0.000 0.905 20 Q HN 0.195 nan 8.270 nan 0.000 0.420 21 K N 0.896 121.299 120.400 0.005 0.000 2.057 21 K HA -0.095 4.225 4.320 0.000 0.000 0.207 21 K C 1.845 178.450 176.600 0.007 0.000 1.049 21 K CA 1.178 57.468 56.287 0.005 0.000 0.931 21 K CB -0.176 32.326 32.500 0.003 0.000 0.714 21 K HN 0.205 nan 8.250 nan 0.000 0.440 22 K N 0.932 121.336 120.400 0.008 0.000 2.057 22 K HA -0.133 4.187 4.320 0.000 0.000 0.207 22 K C 2.257 178.865 176.600 0.015 0.000 1.049 22 K CA 1.243 57.537 56.287 0.011 0.000 0.931 22 K CB -0.073 32.434 32.500 0.010 0.000 0.714 22 K HN 0.275 nan 8.250 nan 0.000 0.440 23 Q N 0.158 119.965 119.800 0.012 0.000 2.167 23 Q HA -0.102 4.239 4.340 0.000 0.000 0.202 23 Q C 2.153 178.161 176.000 0.014 0.000 0.970 23 Q CA 1.275 57.084 55.803 0.011 0.000 0.855 23 Q CB -0.128 28.614 28.738 0.007 0.000 0.911 23 Q HN 0.326 nan 8.270 nan 0.000 0.438 24 A N 0.994 123.822 122.820 0.012 0.000 1.898 24 A HA -0.233 4.087 4.320 0.000 0.000 0.216 24 A C 1.983 179.579 177.584 0.020 0.000 1.181 24 A CA 1.293 53.338 52.037 0.013 0.000 0.620 24 A CB -0.423 18.582 19.000 0.009 0.000 0.819 24 A HN 0.303 nan 8.150 nan 0.000 0.442 25 Q N -0.925 118.888 119.800 0.021 0.000 2.030 25 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 25 Q C 2.404 178.442 176.000 0.062 0.000 0.986 25 Q CA 1.930 57.751 55.803 0.029 0.000 0.843 25 Q CB -0.237 28.512 28.738 0.018 0.000 0.904 25 Q HN 0.695 nan 8.270 nan 0.000 0.420 26 R N 1.009 121.544 120.500 0.059 0.000 2.096 26 R HA -0.165 4.175 4.340 0.000 0.000 0.235 26 R C 2.203 178.537 176.300 0.057 0.000 1.127 26 R CA 1.521 57.665 56.100 0.074 0.000 0.968 26 R CB -0.054 30.272 30.300 0.042 0.000 0.861 26 R HN 0.043 nan 8.270 nan 0.000 0.440 27 K N 0.445 120.866 120.400 0.035 0.000 2.057 27 K HA -0.151 4.169 4.320 0.000 0.000 0.206 27 K C 2.155 178.776 176.600 0.034 0.000 1.050 27 K CA 1.316 57.615 56.287 0.021 0.000 0.935 27 K CB -0.037 32.471 32.500 0.012 0.000 0.715 27 K HN 0.178 nan 8.250 nan 0.000 0.439 28 R N -0.755 119.774 120.500 0.049 0.000 2.096 28 R HA -0.155 4.185 4.340 0.000 0.000 0.235 28 R C 2.420 178.783 176.300 0.105 0.000 1.127 28 R CA 1.678 57.812 56.100 0.056 0.000 0.968 28 R CB -0.307 30.019 30.300 0.043 0.000 0.861 28 R HN 0.483 nan 8.270 nan 0.000 0.440 29 H N 0.217 119.285 119.070 -0.003 0.000 2.384 29 H HA -0.032 4.524 4.556 0.000 0.000 0.300 29 H C 2.071 177.401 175.328 0.005 0.000 1.057 29 H CA 1.096 57.142 56.048 -0.002 0.000 1.370 29 H CB 0.349 30.110 29.762 -0.003 0.000 1.417 29 H HN -0.001 nan 8.280 nan 0.000 0.527 30 K N 0.664 121.041 120.400 -0.038 0.000 2.032 30 K HA -0.139 4.181 4.320 0.000 0.000 0.209 30 K C 2.276 178.851 176.600 -0.042 0.000 1.048 30 K CA 1.532 57.763 56.287 -0.093 0.000 0.927 30 K CB -0.007 32.460 32.500 -0.056 0.000 0.712 30 K HN 0.286 nan 8.250 nan 0.000 0.441 31 L N 0.729 121.950 121.223 -0.003 0.000 2.109 31 L HA -0.160 4.180 4.340 0.000 0.000 0.207 31 L C 2.044 178.925 176.870 0.018 0.000 1.086 31 L CA 0.690 55.533 54.840 0.004 0.000 0.760 31 L CB -0.603 41.462 42.059 0.009 0.000 0.910 31 L HN 0.239 nan 8.230 nan 0.000 0.437 32 N N 0.792 119.516 118.700 0.041 0.000 2.061 32 N HA -0.197 4.543 4.740 0.000 0.000 0.193 32 N C 1.927 177.465 175.510 0.046 0.000 1.030 32 N CA 1.492 54.575 53.050 0.054 0.000 0.856 32 N CB -0.274 38.274 38.487 0.102 0.000 1.023 32 N HN 0.315 nan 8.380 nan 0.000 0.424 33 R N 0.873 121.392 120.500 0.032 0.000 2.066 33 R HA 0.016 4.356 4.340 0.000 0.000 0.232 33 R C 2.153 178.480 176.300 0.046 0.000 1.131 33 R CA 0.827 56.953 56.100 0.042 0.000 0.955 33 R CB -0.196 30.105 30.300 0.001 0.000 0.851 33 R HN 0.156 nan 8.270 nan 0.000 0.432 34 K N 1.478 121.884 120.400 0.011 0.000 2.074 34 K HA -0.261 4.059 4.320 0.000 0.000 0.209 34 K C 1.989 178.597 176.600 0.014 0.000 1.048 34 K CA 1.990 58.279 56.287 0.004 0.000 0.926 34 K CB -0.047 32.446 32.500 -0.011 0.000 0.713 34 K HN 0.301 nan 8.250 nan 0.000 0.444 35 E N 0.174 120.385 120.200 0.018 0.000 2.150 35 E HA -0.155 4.196 4.350 0.000 0.000 0.193 35 E C 1.603 178.218 176.600 0.025 0.000 0.985 35 E CA 0.841 57.252 56.400 0.019 0.000 0.814 35 E CB 0.092 29.802 29.700 0.017 0.000 0.752 35 E HN 0.221 nan 8.360 nan 0.000 0.466 36 R N -0.564 119.959 120.500 0.038 0.000 2.310 36 R HA 0.109 4.449 4.340 0.000 0.000 0.202 36 R C 0.993 177.329 176.300 0.060 0.000 0.933 36 R CA 0.479 56.607 56.100 0.048 0.000 1.054 36 R CB 0.387 30.720 30.300 0.056 0.000 0.985 36 R HN 0.325 nan 8.270 nan 0.000 0.489 37 G N 1.774 110.603 108.800 0.049 0.000 2.249 37 G HA2 -0.336 3.624 3.960 0.000 0.000 0.273 37 G HA3 -0.336 3.624 3.960 0.000 0.000 0.273 37 G C -0.306 174.623 174.900 0.049 0.000 1.036 37 G CA 0.673 45.793 45.100 0.034 0.000 0.824 37 G HN 0.572 nan 8.290 nan 0.000 0.504 38 H N 0.421 119.483 119.070 -0.012 0.000 2.580 38 H HA 0.687 5.243 4.556 0.000 0.000 0.322 38 H C 0.433 175.745 175.328 -0.026 0.000 1.082 38 H CA 0.011 56.051 56.048 -0.013 0.000 1.383 38 H CB 0.644 30.402 29.762 -0.006 0.000 1.450 38 H HN 0.266 nan 8.280 nan 0.000 0.505 39 K N 2.489 122.552 120.400 -0.561 0.000 2.395 39 K HA 0.348 4.668 4.320 0.000 0.000 0.247 39 K C -0.667 175.645 176.600 -0.480 0.000 0.973 39 K CA -1.101 54.965 56.287 -0.367 0.000 0.828 39 K CB 2.007 34.394 32.500 -0.189 0.000 1.272 39 K HN 0.757 nan 8.250 nan 0.000 0.439 40 S N 0.161 115.739 115.700 -0.203 0.000 2.672 40 S HA 0.301 4.771 4.470 0.000 0.000 0.276 40 S C -2.049 172.501 174.600 -0.084 0.000 1.207 40 S CA -1.201 56.936 58.200 -0.105 0.000 1.002 40 S CB 1.324 64.518 63.200 -0.009 0.000 0.998 40 S HN 0.284 nan 8.310 nan 0.000 0.542 41 P HA -0.128 nan 4.420 nan 0.000 0.217 41 P C 1.587 178.875 177.300 -0.020 0.000 1.148 41 P CA 1.681 64.762 63.100 -0.031 0.000 0.828 41 P CB -0.148 31.545 31.700 -0.011 0.000 0.783 42 S N -0.976 114.715 115.700 -0.015 0.000 2.388 42 S HA -0.072 4.398 4.470 0.000 0.000 0.223 42 S C 1.903 176.496 174.600 -0.012 0.000 1.034 42 S CA 0.602 58.797 58.200 -0.008 0.000 0.963 42 S CB -1.088 62.110 63.200 -0.002 0.000 0.827 42 S HN 0.141 nan 8.310 nan 0.000 0.481 43 E N 1.322 121.506 120.200 -0.027 0.000 2.097 43 E HA -0.239 4.111 4.350 0.000 0.000 0.196 43 E C 2.346 178.931 176.600 -0.025 0.000 1.000 43 E CA 1.516 57.894 56.400 -0.036 0.000 0.804 43 E CB -0.206 29.459 29.700 -0.058 0.000 0.740 43 E HN 0.673 nan 8.360 nan 0.000 0.454 44 Q N 0.677 120.457 119.800 -0.033 0.000 1.990 44 Q HA -0.204 4.136 4.340 0.000 0.000 0.200 44 Q C 2.332 178.340 176.000 0.014 0.000 0.980 44 Q CA 1.255 57.046 55.803 -0.020 0.000 0.832 44 Q CB -0.034 28.679 28.738 -0.042 0.000 0.897 44 Q HN 0.086 nan 8.270 nan 0.000 0.427 45 R N 0.282 120.789 120.500 0.011 0.000 2.113 45 R HA -0.250 4.090 4.340 0.000 0.000 0.244 45 R C 2.427 178.758 176.300 0.051 0.000 1.142 45 R CA 2.131 58.248 56.100 0.028 0.000 0.953 45 R CB -0.234 30.077 30.300 0.018 0.000 0.860 45 R HN 0.162 nan 8.270 nan 0.000 0.438 46 R N 0.192 120.717 120.500 0.042 0.000 2.066 46 R HA -0.106 4.234 4.340 0.000 0.000 0.232 46 R C 2.335 178.697 176.300 0.104 0.000 1.131 46 R CA 2.155 58.289 56.100 0.056 0.000 0.955 46 R CB -0.224 30.088 30.300 0.019 0.000 0.851 46 R HN 0.371 nan 8.270 nan 0.000 0.432 47 S N 0.342 116.101 115.700 0.098 0.000 2.383 47 S HA -0.163 4.307 4.470 0.000 0.000 0.229 47 S C 1.744 176.565 174.600 0.368 0.000 1.030 47 S CA 1.402 59.724 58.200 0.203 0.000 1.002 47 S CB -0.348 62.959 63.200 0.179 0.000 0.829 47 S HN 0.477 nan 8.310 nan 0.000 0.467 48 E N 1.200 121.537 120.200 0.228 0.000 2.077 48 E HA -0.027 4.323 4.350 0.000 0.000 0.193 48 E C 2.051 178.764 176.600 0.188 0.000 0.989 48 E CA 1.088 57.606 56.400 0.198 0.000 0.800 48 E CB -0.375 29.381 29.700 0.094 0.000 0.746 48 E HN 0.449 nan 8.360 nan 0.000 0.452 49 L N -0.339 120.976 121.223 0.155 0.000 2.042 49 L HA -0.201 4.140 4.340 0.000 0.000 0.210 49 L C 2.255 179.213 176.870 0.147 0.000 1.076 49 L CA 1.327 56.241 54.840 0.123 0.000 0.749 49 L CB -0.310 41.808 42.059 0.097 0.000 0.893 49 L HN 0.310 nan 8.230 nan 0.000 0.432 50 W N -0.165 121.139 121.300 0.007 0.000 2.355 50 W HA -0.199 4.461 4.660 0.000 0.000 0.309 50 W C 2.812 179.283 176.519 -0.079 0.000 1.206 50 W CA 1.678 58.987 57.345 -0.059 0.000 1.284 50 W CB -0.225 29.164 29.460 -0.119 0.000 1.145 50 W HN 0.156 nan 8.180 nan 0.000 0.502 51 H N -0.439 118.751 119.070 0.200 0.000 2.387 51 H HA -0.109 4.447 4.556 0.000 0.000 0.299 51 H C 2.190 177.461 175.328 -0.095 0.000 1.090 51 H CA 1.792 57.857 56.048 0.028 0.000 1.332 51 H CB -0.905 28.942 29.762 0.142 0.000 1.386 51 H HN 0.288 nan 8.280 nan 0.000 0.516 52 A N 1.074 123.936 122.820 0.070 0.000 1.933 52 A HA -0.180 4.140 4.320 0.000 0.000 0.218 52 A C 2.480 180.017 177.584 -0.079 0.000 1.175 52 A CA 1.468 53.506 52.037 0.002 0.000 0.628 52 A CB -0.443 18.570 19.000 0.021 0.000 0.814 52 A HN 0.267 nan 8.150 nan 0.000 0.444 53 R N -1.092 119.321 120.500 -0.145 0.000 2.119 53 R HA -0.092 4.248 4.340 0.000 0.000 0.222 53 R C 2.216 178.345 176.300 -0.286 0.000 1.088 53 R CA 1.053 57.036 56.100 -0.195 0.000 0.984 53 R CB -0.127 30.053 30.300 -0.200 0.000 0.884 53 R HN 0.473 nan 8.270 nan 0.000 0.447 54 Q N 0.031 119.557 119.800 -0.457 0.000 2.084 54 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 54 Q C 2.181 178.039 176.000 -0.237 0.000 0.978 54 Q CA 1.303 56.829 55.803 -0.460 0.000 0.844 54 Q CB -0.423 27.907 28.738 -0.680 0.000 0.898 54 Q HN 0.218 nan 8.270 nan 0.000 0.426 55 V N 1.160 120.976 119.914 -0.163 0.000 2.295 55 V HA -0.252 3.869 4.120 0.000 0.000 0.246 55 V C 2.351 178.396 176.094 -0.082 0.000 1.049 55 V CA 2.077 64.323 62.300 -0.090 0.000 1.024 55 V CB -0.511 31.283 31.823 -0.049 0.000 0.648 55 V HN 0.411 nan 8.190 nan 0.000 0.447 56 E N -0.081 120.065 120.200 -0.089 0.000 2.077 56 E HA -0.199 4.151 4.350 0.000 0.000 0.193 56 E C 2.227 178.782 176.600 -0.074 0.000 0.989 56 E CA 1.244 57.602 56.400 -0.071 0.000 0.800 56 E CB -0.128 29.533 29.700 -0.066 0.000 0.746 56 E HN 0.545 nan 8.360 nan 0.000 0.452 57 L N 0.354 121.517 121.223 -0.100 0.000 2.131 57 L HA -0.138 4.202 4.340 0.000 0.000 0.210 57 L C 2.361 179.187 176.870 -0.073 0.000 1.092 57 L CA 0.957 55.742 54.840 -0.091 0.000 0.759 57 L CB -0.147 41.841 42.059 -0.119 0.000 0.903 57 L HN 0.106 nan 8.230 nan 0.000 0.435 58 S N -0.261 115.393 115.700 -0.077 0.000 2.522 58 S HA 0.036 4.506 4.470 0.000 0.000 0.227 58 S C 1.967 176.542 174.600 -0.042 0.000 0.986 58 S CA 0.741 58.907 58.200 -0.057 0.000 0.929 58 S CB 0.082 63.247 63.200 -0.058 0.000 0.769 58 S HN 0.457 nan 8.310 nan 0.000 0.529 59 A N 1.090 123.884 122.820 -0.043 0.000 2.123 59 A HA 0.251 4.571 4.320 0.000 0.000 0.214 59 A C 1.786 179.353 177.584 -0.029 0.000 1.152 59 A CA 0.402 52.420 52.037 -0.032 0.000 0.728 59 A CB -0.414 18.567 19.000 -0.032 0.000 0.814 59 A HN 0.511 nan 8.150 nan 0.000 0.464 60 I N -0.530 120.021 120.570 -0.033 0.000 2.852 60 I HA -0.076 4.094 4.170 0.000 0.000 0.264 60 I C 1.597 177.699 176.117 -0.026 0.000 1.179 60 I CA 0.520 61.803 61.300 -0.028 0.000 1.480 60 I CB -0.276 37.705 38.000 -0.031 0.000 1.111 60 I HN 0.132 nan 8.210 nan 0.000 0.441 61 N N 0.716 119.399 118.700 -0.029 0.000 2.409 61 N HA -0.110 4.630 4.740 0.000 0.000 0.179 61 N C 2.034 177.532 175.510 -0.020 0.000 1.032 61 N CA 1.432 54.467 53.050 -0.025 0.000 0.898 61 N CB -0.147 38.323 38.487 -0.028 0.000 0.971 61 N HN 0.360 nan 8.380 nan 0.000 0.441 62 S N -0.609 115.079 115.700 -0.020 0.000 2.461 62 S HA -0.043 4.427 4.470 0.000 0.000 0.228 62 S C 1.223 175.815 174.600 -0.014 0.000 1.005 62 S CA 0.525 58.715 58.200 -0.016 0.000 0.942 62 S CB -0.149 63.041 63.200 -0.015 0.000 0.776 62 S HN 0.058 nan 8.310 nan 0.000 0.514 63 D N 2.379 122.771 120.400 -0.015 0.000 2.396 63 D HA 0.184 4.824 4.640 0.000 0.000 0.255 63 D C 0.040 176.333 176.300 -0.011 0.000 1.224 63 D CA 0.029 54.021 54.000 -0.013 0.000 0.894 63 D CB -0.527 40.265 40.800 -0.014 0.000 0.939 63 D HN 0.316 nan 8.370 nan 0.000 0.506 64 N N 0.000 118.693 118.700 -0.011 0.000 1.763 64 N HA 0.000 4.740 4.740 0.000 0.000 0.220 64 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 64 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 64 N HN 0.000 nan 8.380 nan 0.000 0.667