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 2c7n_1_C DATA FIRST_RESID 17 DATA SEQUENCE LLCKKGCGYY GNPAWQGFCS KCWREEYHKA RQKQIQEDWE LAERLQREEE DATA SEQUENCE EAFASSQ 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.894 176.870 0.040 0.000 1.165 17 L CA 0.000 54.874 54.840 0.057 0.000 0.813 17 L CB 0.000 42.064 42.059 0.008 0.000 0.961 18 L N 1.631 122.788 121.223 -0.111 0.000 2.482 18 L HA 0.174 4.514 4.340 0.000 0.000 0.273 18 L C 0.639 177.500 176.870 -0.016 0.000 1.228 18 L CA -0.080 54.658 54.840 -0.171 0.000 0.827 18 L CB 0.091 42.012 42.059 -0.230 0.000 1.099 18 L HN 0.625 nan 8.230 nan 0.000 0.494 19 C N 2.388 121.721 119.300 0.055 0.000 2.437 19 C HA -0.077 4.384 4.460 0.000 0.000 0.399 19 C C 2.233 177.286 174.990 0.104 0.000 1.478 19 C CA -0.239 58.868 59.018 0.148 0.000 1.538 19 C CB -0.967 26.915 27.740 0.237 0.000 2.506 19 C HN 0.871 nan 8.230 nan 0.000 0.603 20 K N 2.571 123.007 120.400 0.060 0.000 2.173 20 K HA -0.164 4.156 4.320 0.000 0.000 0.207 20 K C 1.713 178.401 176.600 0.147 0.000 1.046 20 K CA 1.646 57.938 56.287 0.009 0.000 0.929 20 K CB 0.054 32.392 32.500 -0.269 0.000 0.720 20 K HN 0.635 nan 8.250 nan 0.000 0.453 21 K N -1.100 119.468 120.400 0.280 0.000 2.418 21 K HA 0.019 4.339 4.320 0.000 0.000 0.195 21 K C 1.010 177.696 176.600 0.143 0.000 1.035 21 K CA 0.944 57.378 56.287 0.244 0.000 1.003 21 K CB 0.645 33.309 32.500 0.274 0.000 0.793 21 K HN 0.428 nan 8.250 nan 0.000 0.494 22 G N 1.383 110.252 108.800 0.115 0.000 2.132 22 G HA2 -0.305 3.655 3.960 0.000 0.000 0.234 22 G HA3 -0.305 3.655 3.960 0.000 0.000 0.234 22 G C 1.067 176.004 174.900 0.061 0.000 0.989 22 G CA 0.392 45.530 45.100 0.064 0.000 0.676 22 G HN 0.385 nan 8.290 nan 0.000 0.522 23 C N -0.815 118.550 119.300 0.107 0.000 2.500 23 C HA 0.557 5.017 4.460 0.000 0.000 0.273 23 C C 2.491 177.526 174.990 0.075 0.000 1.428 23 C CA 1.168 60.265 59.018 0.132 0.000 1.766 23 C CB -0.810 27.065 27.740 0.225 0.000 1.817 23 C HN 2.381 nan 8.230 nan 0.000 0.543 24 G N -1.142 107.656 108.800 -0.004 0.000 2.213 24 G HA2 -0.207 3.753 3.960 0.000 0.000 0.236 24 G HA3 -0.207 3.753 3.960 0.000 0.000 0.236 24 G C -0.183 174.540 174.900 -0.295 0.000 0.991 24 G CA 0.307 45.303 45.100 -0.174 0.000 0.629 24 G HN 0.617 nan 8.290 nan 0.000 0.517 25 Y N -0.103 120.200 120.300 0.005 0.000 2.298 25 Y HA 0.614 5.164 4.550 0.000 0.000 0.329 25 Y C 1.004 176.916 175.900 0.020 0.000 1.293 25 Y CA -0.638 57.496 58.100 0.057 0.000 1.388 25 Y CB 0.392 38.928 38.460 0.127 0.000 1.309 25 Y HN 0.162 nan 8.280 nan 0.000 0.544 26 Y N 0.319 120.765 120.300 0.243 0.000 2.346 26 Y HA 0.346 4.896 4.550 0.000 0.000 0.330 26 Y C 0.889 176.888 175.900 0.166 0.000 1.178 26 Y CA -0.111 58.077 58.100 0.147 0.000 1.331 26 Y CB 0.520 39.037 38.460 0.095 0.000 1.253 26 Y HN 0.645 nan 8.280 nan 0.000 0.529 27 G N 2.124 111.079 108.800 0.258 0.000 2.425 27 G HA2 0.158 4.118 3.960 0.000 0.000 0.302 27 G HA3 0.158 4.118 3.960 0.000 0.000 0.302 27 G C -0.881 174.076 174.900 0.095 0.000 1.159 27 G CA -0.696 44.522 45.100 0.196 0.000 0.865 27 G HN 0.555 nan 8.290 nan 0.000 0.515 28 N N 1.406 120.122 118.700 0.027 0.000 2.425 28 N HA 0.337 5.077 4.740 0.000 0.000 0.268 28 N C -1.563 173.787 175.510 -0.267 0.000 0.991 28 N CA -2.368 50.526 53.050 -0.260 0.000 0.931 28 N CB 2.426 40.465 38.487 -0.748 0.000 1.130 28 N HN -0.010 nan 8.380 nan 0.000 0.493 29 P HA -0.087 nan 4.420 nan 0.000 0.219 29 P C 0.657 177.793 177.300 -0.274 0.000 1.146 29 P CA 0.978 63.954 63.100 -0.207 0.000 0.808 29 P CB 0.200 31.801 31.700 -0.164 0.000 0.779 30 A N -1.844 120.712 122.820 -0.440 0.000 2.119 30 A HA -0.080 4.240 4.320 0.000 0.000 0.217 30 A C 0.875 178.131 177.584 -0.547 0.000 1.153 30 A CA 0.618 52.358 52.037 -0.495 0.000 0.692 30 A CB -1.007 17.623 19.000 -0.617 0.000 0.799 30 A HN 0.201 nan 8.150 nan 0.000 0.458 31 W N 0.073 121.060 121.300 -0.521 0.000 2.164 31 W HA 0.467 5.127 4.660 0.000 0.000 0.370 31 W C 0.150 176.370 176.519 -0.499 0.000 0.747 31 W CA -0.956 55.795 57.345 -0.989 0.000 2.688 31 W CB -1.416 27.414 29.460 -1.050 0.000 1.826 31 W HN 0.540 nan 8.180 nan 0.000 0.721 32 Q N 0.035 119.732 119.800 -0.173 0.000 2.461 32 Q HA -0.252 4.088 4.340 0.000 0.000 0.264 32 Q C 1.482 177.320 176.000 -0.269 0.000 1.085 32 Q CA 1.361 57.109 55.803 -0.092 0.000 1.006 32 Q CB -1.403 27.432 28.738 0.161 0.000 1.437 32 Q HN 0.655 nan 8.270 nan 0.000 0.514 33 G N -1.978 106.710 108.800 -0.187 0.000 2.159 33 G HA2 -0.317 3.643 3.960 0.000 0.000 0.256 33 G HA3 -0.317 3.643 3.960 0.000 0.000 0.256 33 G C -0.131 174.693 174.900 -0.128 0.000 0.977 33 G CA 0.225 45.217 45.100 -0.179 0.000 0.652 33 G HN 0.299 nan 8.290 nan 0.000 0.531 34 F N 0.934 121.010 119.950 0.211 0.000 2.378 34 F HA 0.608 5.135 4.527 0.000 0.000 0.325 34 F C 1.823 177.837 175.800 0.356 0.000 1.097 34 F CA -0.842 57.329 58.000 0.285 0.000 1.079 34 F CB 0.425 39.669 39.000 0.406 0.000 1.240 34 F HN 0.438 nan 8.300 nan 0.000 0.519 35 C N -0.043 119.577 119.300 0.534 0.000 2.560 35 C HA 0.349 4.809 4.460 0.000 0.000 0.334 35 C C 1.964 177.200 174.990 0.410 0.000 1.404 35 C CA -0.009 59.294 59.018 0.475 0.000 2.410 35 C CB 0.379 28.319 27.740 0.334 0.000 2.268 35 C HN 0.997 nan 8.230 nan 0.000 0.673 36 S N 0.933 116.801 115.700 0.281 0.000 2.359 36 S HA -0.229 4.241 4.470 0.000 0.000 0.224 36 S C 1.626 176.113 174.600 -0.188 0.000 1.035 36 S CA 1.837 59.905 58.200 -0.221 0.000 1.018 36 S CB -0.627 62.516 63.200 -0.095 0.000 0.876 36 S HN 0.869 nan 8.310 nan 0.000 0.448 37 K N 0.153 120.503 120.400 -0.084 0.000 2.103 37 K HA 0.097 4.417 4.320 0.000 0.000 0.204 37 K C 2.406 178.951 176.600 -0.092 0.000 1.052 37 K CA 1.222 57.449 56.287 -0.099 0.000 0.945 37 K CB -0.470 31.978 32.500 -0.087 0.000 0.722 37 K HN 0.432 nan 8.250 nan 0.000 0.443 38 C N 0.387 119.676 119.300 -0.018 0.000 2.450 38 C HA -0.069 4.391 4.460 0.000 0.000 0.279 38 C C 2.298 177.141 174.990 -0.246 0.000 1.335 38 C CA -0.174 58.795 59.018 -0.081 0.000 1.749 38 C CB -0.863 26.919 27.740 0.071 0.000 1.963 38 C HN 0.676 nan 8.230 nan 0.000 0.501 39 W N 1.766 122.883 121.300 -0.305 0.000 2.381 39 W HA -0.123 4.537 4.660 0.000 0.000 0.301 39 W C 2.605 178.874 176.519 -0.417 0.000 1.205 39 W CA 1.282 58.399 57.345 -0.380 0.000 1.285 39 W CB -0.520 28.717 29.460 -0.372 0.000 1.133 39 W HN 0.275 nan 8.180 nan 0.000 0.521 40 R N 0.797 120.979 120.500 -0.530 0.000 2.092 40 R HA -0.186 4.154 4.340 0.000 0.000 0.231 40 R C 2.367 178.300 176.300 -0.613 0.000 1.119 40 R CA 1.869 57.576 56.100 -0.655 0.000 0.970 40 R CB -0.591 29.457 30.300 -0.420 0.000 0.864 40 R HN 0.211 nan 8.270 nan 0.000 0.440 41 E N 0.165 120.148 120.200 -0.363 0.000 2.051 41 E HA -0.213 4.137 4.350 0.000 0.000 0.192 41 E C 1.579 178.000 176.600 -0.299 0.000 0.991 41 E CA 1.310 57.574 56.400 -0.226 0.000 0.799 41 E CB 0.140 29.745 29.700 -0.159 0.000 0.748 41 E HN 0.306 nan 8.360 nan 0.000 0.449 42 E N -0.014 119.913 120.200 -0.455 0.000 2.085 42 E HA -0.227 4.123 4.350 0.000 0.000 0.194 42 E C 1.897 178.219 176.600 -0.464 0.000 0.994 42 E CA 1.136 57.248 56.400 -0.480 0.000 0.801 42 E CB -0.590 28.701 29.700 -0.682 0.000 0.743 42 E HN 0.470 nan 8.360 nan 0.000 0.453 43 Y N 1.140 120.944 120.300 -0.827 0.000 2.145 43 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 43 Y C 2.233 177.909 175.900 -0.373 0.000 1.145 43 Y CA 2.113 59.783 58.100 -0.717 0.000 1.148 43 Y CB -0.545 37.336 38.460 -0.965 0.000 0.981 43 Y HN 0.179 nan 8.280 nan 0.000 0.507 44 H N -0.088 118.801 119.070 -0.303 0.000 2.290 44 H HA -0.142 4.414 4.556 0.000 0.000 0.298 44 H C 2.198 177.364 175.328 -0.269 0.000 1.087 44 H CA 1.556 57.425 56.048 -0.298 0.000 1.291 44 H CB -0.014 29.654 29.762 -0.157 0.000 1.369 44 H HN 0.272 nan 8.280 nan 0.000 0.492 45 K N 0.452 120.797 120.400 -0.091 0.000 2.063 45 K HA -0.155 4.165 4.320 0.000 0.000 0.208 45 K C 2.496 179.017 176.600 -0.132 0.000 1.048 45 K CA 1.031 57.252 56.287 -0.109 0.000 0.928 45 K CB -0.131 32.304 32.500 -0.107 0.000 0.713 45 K HN 0.242 nan 8.250 nan 0.000 0.442 46 A N 1.603 124.318 122.820 -0.177 0.000 1.898 46 A HA -0.180 4.140 4.320 0.000 0.000 0.216 46 A C 2.120 179.608 177.584 -0.160 0.000 1.181 46 A CA 1.455 53.400 52.037 -0.153 0.000 0.620 46 A CB -0.456 18.447 19.000 -0.161 0.000 0.819 46 A HN 0.265 nan 8.150 nan 0.000 0.442 47 R N -0.370 119.984 120.500 -0.245 0.000 2.092 47 R HA -0.161 4.179 4.340 0.000 0.000 0.231 47 R C 2.224 178.436 176.300 -0.147 0.000 1.119 47 R CA 1.714 57.678 56.100 -0.226 0.000 0.970 47 R CB -0.336 29.748 30.300 -0.360 0.000 0.864 47 R HN 0.669 nan 8.270 nan 0.000 0.440 48 Q N 0.413 120.130 119.800 -0.138 0.000 2.061 48 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 48 Q C 2.110 178.062 176.000 -0.079 0.000 0.984 48 Q CA 2.059 57.798 55.803 -0.106 0.000 0.846 48 Q CB -0.101 28.575 28.738 -0.104 0.000 0.902 48 Q HN 0.291 nan 8.270 nan 0.000 0.421 49 K N 0.576 120.933 120.400 -0.073 0.000 2.002 49 K HA -0.237 4.083 4.320 0.000 0.000 0.209 49 K C 2.313 178.895 176.600 -0.031 0.000 1.048 49 K CA 1.411 57.669 56.287 -0.048 0.000 0.930 49 K CB -0.073 32.400 32.500 -0.045 0.000 0.714 49 K HN 0.100 nan 8.250 nan 0.000 0.438 50 Q N 0.879 120.655 119.800 -0.040 0.000 2.112 50 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 50 Q C 1.908 177.905 176.000 -0.005 0.000 0.987 50 Q CA 1.530 57.319 55.803 -0.023 0.000 0.858 50 Q CB -0.085 28.631 28.738 -0.036 0.000 0.905 50 Q HN 0.360 nan 8.270 nan 0.000 0.420 51 I N 1.111 121.670 120.570 -0.017 0.000 2.252 51 I HA -0.218 3.952 4.170 0.000 0.000 0.245 51 I C 2.484 178.632 176.117 0.052 0.000 1.102 51 I CA 1.185 62.492 61.300 0.010 0.000 1.385 51 I CB -1.238 36.748 38.000 -0.025 0.000 1.064 51 I HN 0.295 nan 8.210 nan 0.000 0.414 52 Q N 0.544 120.353 119.800 0.015 0.000 2.050 52 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 52 Q C 2.139 178.200 176.000 0.102 0.000 0.980 52 Q CA 1.667 57.490 55.803 0.033 0.000 0.840 52 Q CB -0.112 28.613 28.738 -0.022 0.000 0.898 52 Q HN 0.539 nan 8.270 nan 0.000 0.424 53 E N 0.428 120.667 120.200 0.065 0.000 2.110 53 E HA -0.180 4.170 4.350 0.000 0.000 0.193 53 E C 1.457 178.105 176.600 0.081 0.000 0.988 53 E CA 1.083 57.522 56.400 0.065 0.000 0.804 53 E CB 0.057 29.777 29.700 0.033 0.000 0.745 53 E HN 0.317 nan 8.360 nan 0.000 0.458 54 D N -0.040 120.411 120.400 0.085 0.000 2.183 54 D HA -0.147 4.493 4.640 0.000 0.000 0.203 54 D C 1.387 177.751 176.300 0.107 0.000 0.969 54 D CA 0.490 54.534 54.000 0.073 0.000 0.842 54 D CB -0.279 40.557 40.800 0.060 0.000 0.957 54 D HN 0.328 nan 8.370 nan 0.000 0.484 55 W N 2.175 123.461 121.300 -0.022 0.000 2.355 55 W HA -0.158 4.502 4.660 0.000 0.000 0.309 55 W C 1.583 178.092 176.519 -0.017 0.000 1.206 55 W CA 1.239 58.572 57.345 -0.021 0.000 1.284 55 W CB -0.026 29.420 29.460 -0.023 0.000 1.145 55 W HN 0.030 nan 8.180 nan 0.000 0.502 56 E N 0.587 120.934 120.200 0.245 0.000 2.085 56 E HA -0.287 4.063 4.350 0.000 0.000 0.194 56 E C 2.070 178.657 176.600 -0.021 0.000 0.994 56 E CA 1.738 58.202 56.400 0.107 0.000 0.801 56 E CB -0.741 29.029 29.700 0.117 0.000 0.743 56 E HN 0.174 nan 8.360 nan 0.000 0.453 57 L N 1.061 122.276 121.223 -0.013 0.000 2.046 57 L HA -0.099 4.241 4.340 0.000 0.000 0.208 57 L C 2.221 179.032 176.870 -0.098 0.000 1.077 57 L CA 2.052 56.868 54.840 -0.039 0.000 0.747 57 L CB -0.694 41.355 42.059 -0.017 0.000 0.896 57 L HN 0.045 nan 8.230 nan 0.000 0.432 58 A N -0.786 121.943 122.820 -0.151 0.000 1.908 58 A HA -0.238 4.082 4.320 0.000 0.000 0.218 58 A C 2.251 179.658 177.584 -0.296 0.000 1.181 58 A CA 1.757 53.656 52.037 -0.231 0.000 0.627 58 A CB -0.732 18.079 19.000 -0.314 0.000 0.818 58 A HN 0.525 nan 8.150 nan 0.000 0.445 59 E N -0.072 119.897 120.200 -0.384 0.000 2.110 59 E HA -0.166 4.184 4.350 0.000 0.000 0.193 59 E C 2.126 178.631 176.600 -0.159 0.000 0.988 59 E CA 1.270 57.481 56.400 -0.314 0.000 0.804 59 E CB -0.307 29.220 29.700 -0.288 0.000 0.745 59 E HN 0.586 nan 8.360 nan 0.000 0.458 60 R N -0.097 120.334 120.500 -0.115 0.000 2.081 60 R HA -0.099 4.241 4.340 0.000 0.000 0.235 60 R C 2.290 178.549 176.300 -0.068 0.000 1.131 60 R CA 1.370 57.429 56.100 -0.068 0.000 0.960 60 R CB -0.293 29.980 30.300 -0.044 0.000 0.856 60 R HN 0.246 nan 8.270 nan 0.000 0.436 61 L N 0.467 121.639 121.223 -0.084 0.000 2.046 61 L HA -0.186 4.154 4.340 0.000 0.000 0.208 61 L C 2.677 179.500 176.870 -0.078 0.000 1.077 61 L CA 1.325 56.122 54.840 -0.073 0.000 0.747 61 L CB -0.686 41.325 42.059 -0.080 0.000 0.896 61 L HN 0.292 nan 8.230 nan 0.000 0.432 62 Q N 0.881 120.615 119.800 -0.111 0.000 2.061 62 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 62 Q C 2.272 178.233 176.000 -0.066 0.000 0.984 62 Q CA 1.821 57.560 55.803 -0.106 0.000 0.846 62 Q CB -0.113 28.535 28.738 -0.150 0.000 0.902 62 Q HN 0.284 nan 8.270 nan 0.000 0.421 63 R N -0.084 120.381 120.500 -0.059 0.000 2.091 63 R HA -0.179 4.162 4.340 0.000 0.000 0.238 63 R C 2.362 178.652 176.300 -0.015 0.000 1.136 63 R CA 1.536 57.617 56.100 -0.031 0.000 0.959 63 R CB -0.394 29.888 30.300 -0.029 0.000 0.856 63 R HN 0.532 nan 8.270 nan 0.000 0.437 64 E N 0.897 121.084 120.200 -0.021 0.000 2.085 64 E HA -0.219 4.131 4.350 0.000 0.000 0.194 64 E C 1.683 178.285 176.600 0.005 0.000 0.994 64 E CA 1.248 57.642 56.400 -0.009 0.000 0.801 64 E CB 0.166 29.857 29.700 -0.016 0.000 0.743 64 E HN 0.220 nan 8.360 nan 0.000 0.453 65 E N 0.566 120.763 120.200 -0.005 0.000 2.077 65 E HA -0.185 4.165 4.350 0.000 0.000 0.193 65 E C 2.046 178.681 176.600 0.058 0.000 0.989 65 E CA 0.880 57.288 56.400 0.013 0.000 0.800 65 E CB -0.160 29.523 29.700 -0.028 0.000 0.746 65 E HN 0.374 nan 8.360 nan 0.000 0.452 66 E N 0.895 121.118 120.200 0.037 0.000 2.118 66 E HA -0.190 4.160 4.350 0.000 0.000 0.195 66 E C 1.978 178.638 176.600 0.099 0.000 0.992 66 E CA 0.937 57.384 56.400 0.079 0.000 0.804 66 E CB -0.128 29.594 29.700 0.036 0.000 0.741 66 E HN 0.450 nan 8.360 nan 0.000 0.458 67 E N 0.750 120.983 120.200 0.056 0.000 2.072 67 E HA -0.085 4.265 4.350 0.000 0.000 0.191 67 E C 2.023 178.649 176.600 0.043 0.000 0.985 67 E CA 1.064 57.487 56.400 0.038 0.000 0.801 67 E CB -0.093 29.618 29.700 0.018 0.000 0.750 67 E HN 0.217 nan 8.360 nan 0.000 0.452 68 A N 0.606 123.462 122.820 0.060 0.000 1.929 68 A HA -0.120 4.200 4.320 0.000 0.000 0.216 68 A C 1.938 179.571 177.584 0.080 0.000 1.176 68 A CA 0.754 52.825 52.037 0.056 0.000 0.628 68 A CB -0.529 18.505 19.000 0.057 0.000 0.816 68 A HN 0.298 nan 8.150 nan 0.000 0.444 69 F N 1.096 121.037 119.950 -0.015 0.000 2.113 69 F HA 0.238 4.765 4.527 0.000 0.000 0.297 69 F C 1.492 177.285 175.800 -0.011 0.000 1.103 69 F CA 0.652 58.644 58.000 -0.014 0.000 1.248 69 F CB -0.369 38.622 39.000 -0.016 0.000 0.999 69 F HN 0.157 nan 8.300 nan 0.000 0.475 70 A N -0.181 122.623 122.820 -0.026 0.000 2.376 70 A HA 0.510 4.830 4.320 0.000 0.000 0.298 70 A C 0.878 178.410 177.584 -0.086 0.000 1.271 70 A CA 0.746 52.721 52.037 -0.102 0.000 0.926 70 A CB 0.099 19.105 19.000 0.009 0.000 1.141 70 A HN 0.545 nan 8.150 nan 0.000 0.539 71 S N 0.341 115.962 115.700 -0.133 0.000 1.556 71 S HA -0.109 4.361 4.470 0.000 0.000 0.243 71 S C 0.695 175.229 174.600 -0.111 0.000 0.626 71 S CA 0.503 58.649 58.200 -0.089 0.000 0.979 71 S CB -1.548 61.622 63.200 -0.049 0.000 0.854 71 S HN 1.437 nan 8.310 nan 0.000 0.495 72 S N 0.971 116.567 115.700 -0.173 0.000 2.669 72 S HA 0.899 5.369 4.470 0.000 0.000 0.270 72 S C 0.089 174.555 174.600 -0.224 0.000 1.225 72 S CA 0.590 58.685 58.200 -0.176 0.000 0.991 72 S CB 1.380 64.482 63.200 -0.163 0.000 0.987 72 S HN 1.403 nan 8.310 nan 0.000 0.552 73 Q N 0.000 119.699 119.800 -0.169 0.000 2.315 73 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 73 Q CA 0.000 nan 55.803 nan 0.000 1.022 73 Q CB 0.000 nan 28.738 nan 0.000 1.108 73 Q HN 0.000 nan 8.270 nan 0.000 0.481