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 1jgg_1_A DATA FIRST_RESID 103 DATA SEQUENCE RYRTAFTRDQ LGRLEKEFYK ENYVSRPRRC ELAAQLNLPE STIKVWFQNR DATA SEQUENCE RMKDKRQ 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 103 R HA 0.000 nan 4.340 nan 0.000 0.208 103 R C 0.000 176.523 176.300 0.372 0.000 0.893 103 R CA 0.000 56.260 56.100 0.267 0.000 0.921 103 R CB 0.000 30.527 30.300 0.378 0.000 0.687 104 Y N -1.935 118.359 120.300 -0.010 0.000 2.651 104 Y HA 0.602 5.152 4.550 0.000 0.000 0.356 104 Y C -1.747 174.134 175.900 -0.031 0.000 1.502 104 Y CA -1.310 56.779 58.100 -0.019 0.000 1.089 104 Y CB 0.946 39.396 38.460 -0.015 0.000 3.734 104 Y HN -0.166 nan 8.280 nan 0.000 0.278 105 R N 0.746 121.210 120.500 -0.060 0.000 2.391 105 R HA 0.188 4.528 4.340 0.000 0.000 0.242 105 R C -2.152 174.085 176.300 -0.106 0.000 0.703 105 R CA 0.305 56.261 56.100 -0.241 0.000 0.794 105 R CB -0.633 29.422 30.300 -0.408 0.000 1.514 105 R HN 0.875 nan 8.270 nan 0.000 0.325 106 T N 1.882 116.388 114.554 -0.079 0.000 2.743 106 T HA 0.707 5.058 4.350 0.000 0.000 0.293 106 T C -0.016 174.403 174.700 -0.467 0.000 0.945 106 T CA 0.207 62.122 62.100 -0.308 0.000 1.030 106 T CB 1.263 69.854 68.868 -0.462 0.000 0.912 106 T HN 0.473 nan 8.240 nan 0.000 0.483 107 A N 4.271 126.874 122.820 -0.362 0.000 2.258 107 A HA 0.718 5.038 4.320 0.000 0.000 0.316 107 A C -0.401 177.031 177.584 -0.254 0.000 1.279 107 A CA -0.708 51.185 52.037 -0.239 0.000 0.876 107 A CB 0.014 18.950 19.000 -0.107 0.000 1.170 107 A HN 0.749 nan 8.150 nan 0.000 0.520 108 F N 1.466 121.422 119.950 0.010 0.000 2.382 108 F HA 0.453 4.980 4.527 0.000 0.000 0.331 108 F C 1.565 177.351 175.800 -0.023 0.000 1.121 108 F CA 0.151 58.139 58.000 -0.021 0.000 1.183 108 F CB 1.322 40.289 39.000 -0.054 0.000 1.207 108 F HN 0.611 nan 8.300 nan 0.000 0.555 109 T N -1.567 113.076 114.554 0.147 0.000 2.902 109 T HA 0.287 4.637 4.350 0.000 0.000 0.280 109 T C 1.210 175.946 174.700 0.060 0.000 0.992 109 T CA -0.946 61.199 62.100 0.074 0.000 1.015 109 T CB 1.285 70.177 68.868 0.039 0.000 1.044 109 T HN 0.752 nan 8.240 nan 0.000 0.520 110 R N 0.855 121.375 120.500 0.033 0.000 2.159 110 R HA -0.173 4.168 4.340 0.000 0.000 0.237 110 R C 1.241 177.536 176.300 -0.009 0.000 1.131 110 R CA 2.204 58.311 56.100 0.012 0.000 0.982 110 R CB -1.110 29.195 30.300 0.008 0.000 0.868 110 R HN 0.858 nan 8.270 nan 0.000 0.453 111 D N 0.553 120.951 120.400 -0.005 0.000 2.117 111 D HA -0.181 4.460 4.640 0.000 0.000 0.198 111 D C 1.864 178.139 176.300 -0.041 0.000 0.982 111 D CA 0.870 54.860 54.000 -0.017 0.000 0.828 111 D CB -0.141 40.655 40.800 -0.007 0.000 0.967 111 D HN 0.379 nan 8.370 nan 0.000 0.464 112 Q N -0.416 119.366 119.800 -0.031 0.000 2.016 112 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 112 Q C 2.069 177.930 176.000 -0.232 0.000 0.978 112 Q CA 0.761 56.517 55.803 -0.078 0.000 0.833 112 Q CB -0.189 28.568 28.738 0.032 0.000 0.895 112 Q HN 0.223 nan 8.270 nan 0.000 0.427 113 L N 0.584 121.674 121.223 -0.222 0.000 2.131 113 L HA -0.035 4.305 4.340 0.000 0.000 0.210 113 L C 1.962 178.682 176.870 -0.250 0.000 1.092 113 L CA 2.127 56.752 54.840 -0.358 0.000 0.759 113 L CB -1.016 40.945 42.059 -0.163 0.000 0.903 113 L HN 0.222 nan 8.230 nan 0.000 0.435 114 G N -1.038 107.679 108.800 -0.137 0.000 2.402 114 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 114 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 114 G C 1.855 176.700 174.900 -0.092 0.000 1.162 114 G CA 0.670 45.719 45.100 -0.084 0.000 0.777 114 G HN 0.390 nan 8.290 nan 0.000 0.539 115 R N -0.303 120.126 120.500 -0.119 0.000 2.090 115 R HA 0.179 4.519 4.340 0.000 0.000 0.228 115 R C 2.537 178.753 176.300 -0.141 0.000 1.110 115 R CA 0.566 56.609 56.100 -0.094 0.000 0.973 115 R CB -0.279 29.971 30.300 -0.083 0.000 0.869 115 R HN 0.342 nan 8.270 nan 0.000 0.440 116 L N 0.645 121.660 121.223 -0.346 0.000 2.046 116 L HA -0.165 4.175 4.340 0.000 0.000 0.208 116 L C 2.319 178.996 176.870 -0.321 0.000 1.077 116 L CA 1.218 55.689 54.840 -0.614 0.000 0.747 116 L CB -0.415 40.694 42.059 -1.583 0.000 0.896 116 L HN 0.247 nan 8.230 nan 0.000 0.432 117 E N 0.151 120.262 120.200 -0.149 0.000 2.150 117 E HA -0.242 4.108 4.350 0.000 0.000 0.193 117 E C 2.025 178.730 176.600 0.175 0.000 0.985 117 E CA 0.995 57.476 56.400 0.136 0.000 0.814 117 E CB -0.017 29.731 29.700 0.080 0.000 0.752 117 E HN 0.401 nan 8.360 nan 0.000 0.466 118 K N 1.128 121.582 120.400 0.090 0.000 2.025 118 K HA -0.195 4.125 4.320 0.000 0.000 0.207 118 K C 2.080 178.798 176.600 0.196 0.000 1.049 118 K CA 1.509 57.868 56.287 0.120 0.000 0.933 118 K CB 0.026 32.563 32.500 0.062 0.000 0.714 118 K HN -0.146 nan 8.250 nan 0.000 0.438 119 E N 0.140 120.456 120.200 0.193 0.000 2.077 119 E HA -0.197 4.154 4.350 0.000 0.000 0.193 119 E C 1.649 178.483 176.600 0.391 0.000 0.989 119 E CA 1.378 57.942 56.400 0.274 0.000 0.800 119 E CB -0.360 29.530 29.700 0.317 0.000 0.746 119 E HN 0.405 nan 8.360 nan 0.000 0.452 120 F N -0.631 119.495 119.950 0.294 0.000 2.171 120 F HA -0.188 4.339 4.527 0.000 0.000 0.300 120 F C 1.947 177.903 175.800 0.261 0.000 1.090 120 F CA 1.471 59.650 58.000 0.298 0.000 1.293 120 F CB -0.225 38.871 39.000 0.160 0.000 1.013 120 F HN 0.165 nan 8.300 nan 0.000 0.486 121 Y N 0.658 121.067 120.300 0.181 0.000 2.519 121 Y HA -0.006 4.544 4.550 0.000 0.000 0.287 121 Y C 1.937 177.838 175.900 0.002 0.000 1.128 121 Y CA 0.885 59.027 58.100 0.070 0.000 1.282 121 Y CB -0.168 38.370 38.460 0.129 0.000 1.027 121 Y HN -0.168 nan 8.280 nan 0.000 0.551 122 K N 0.922 121.369 120.400 0.079 0.000 2.137 122 K HA -0.008 4.312 4.320 0.000 0.000 0.202 122 K C -0.142 176.405 176.600 -0.088 0.000 1.052 122 K CA 1.088 57.372 56.287 -0.005 0.000 0.961 122 K CB -0.089 32.453 32.500 0.069 0.000 0.741 122 K HN 0.586 nan 8.250 nan 0.000 0.452 123 E N 0.862 121.019 120.200 -0.070 0.000 2.307 123 E HA 0.136 4.487 4.350 0.000 0.000 0.280 123 E C -0.340 176.162 176.600 -0.164 0.000 0.900 123 E CA -0.560 55.779 56.400 -0.101 0.000 0.790 123 E CB 0.680 30.370 29.700 -0.017 0.000 1.261 123 E HN -0.121 nan 8.360 nan 0.000 0.405 124 N N 2.801 121.298 118.700 -0.338 0.000 2.567 124 N HA -0.064 4.676 4.740 0.000 0.000 0.195 124 N C -0.874 174.730 175.510 0.157 0.000 1.242 124 N CA 0.299 53.041 53.050 -0.513 0.000 0.884 124 N CB -0.168 38.009 38.487 -0.517 0.000 1.007 124 N HN 0.537 nan 8.380 nan 0.000 0.450 125 Y N -0.807 119.499 120.300 0.009 0.000 2.482 125 Y HA 0.526 5.076 4.550 0.000 0.000 0.334 125 Y C -1.536 174.253 175.900 -0.183 0.000 1.091 125 Y CA -1.092 56.993 58.100 -0.025 0.000 1.027 125 Y CB 1.832 40.276 38.460 -0.025 0.000 1.306 125 Y HN -0.193 nan 8.280 nan 0.000 0.446 126 V N 4.320 124.153 119.914 -0.135 0.000 2.686 126 V HA 0.479 4.599 4.120 0.000 0.000 0.306 126 V C -0.384 175.674 176.094 -0.060 0.000 1.065 126 V CA -0.741 61.428 62.300 -0.218 0.000 0.894 126 V CB 2.181 33.602 31.823 -0.671 0.000 1.004 126 V HN 0.869 nan 8.190 nan 0.000 0.424 127 S N 2.832 118.544 115.700 0.020 0.000 2.645 127 S HA 0.326 4.796 4.470 0.000 0.000 0.266 127 S C 1.219 175.817 174.600 -0.003 0.000 1.258 127 S CA -0.444 57.786 58.200 0.050 0.000 0.990 127 S CB 1.037 64.261 63.200 0.039 0.000 0.967 127 S HN 0.780 nan 8.310 nan 0.000 0.556 128 R N 1.236 121.744 120.500 0.014 0.000 2.096 128 R HA -0.107 4.233 4.340 0.000 0.000 0.240 128 R C -1.022 175.277 176.300 -0.002 0.000 1.139 128 R CA 1.828 57.930 56.100 0.004 0.000 0.952 128 R CB -1.399 28.909 30.300 0.013 0.000 0.854 128 R HN 0.458 nan 8.270 nan 0.000 0.436 129 P HA -0.167 nan 4.420 nan 0.000 0.215 129 P C 0.763 178.059 177.300 -0.007 0.000 1.157 129 P CA 1.252 64.351 63.100 -0.001 0.000 0.868 129 P CB -0.071 31.629 31.700 -0.001 0.000 0.788 130 R N 0.243 120.734 120.500 -0.015 0.000 2.091 130 R HA -0.092 4.248 4.340 0.000 0.000 0.238 130 R C 2.217 178.500 176.300 -0.028 0.000 1.136 130 R CA 1.733 57.819 56.100 -0.024 0.000 0.959 130 R CB -1.012 29.265 30.300 -0.039 0.000 0.856 130 R HN 0.041 nan 8.270 nan 0.000 0.437 131 R N -1.200 119.273 120.500 -0.044 0.000 2.115 131 R HA -0.072 4.268 4.340 0.000 0.000 0.230 131 R C 2.432 178.736 176.300 0.006 0.000 1.111 131 R CA 1.475 57.559 56.100 -0.027 0.000 0.976 131 R CB -0.448 29.831 30.300 -0.035 0.000 0.870 131 R HN 0.276 nan 8.270 nan 0.000 0.445 132 C N 0.392 119.695 119.300 0.005 0.000 2.446 132 C HA -0.058 4.402 4.460 0.000 0.000 0.277 132 C C 2.272 177.270 174.990 0.012 0.000 1.275 132 C CA 0.581 59.606 59.018 0.012 0.000 1.727 132 C CB -0.637 27.108 27.740 0.009 0.000 2.010 132 C HN 0.529 nan 8.230 nan 0.000 0.486 133 E N 0.395 120.599 120.200 0.008 0.000 2.038 133 E HA -0.220 4.130 4.350 0.000 0.000 0.195 133 E C 2.039 178.647 176.600 0.014 0.000 1.000 133 E CA 1.073 57.478 56.400 0.009 0.000 0.803 133 E CB -0.287 29.417 29.700 0.006 0.000 0.750 133 E HN 0.352 nan 8.360 nan 0.000 0.448 134 L N 0.640 121.873 121.223 0.017 0.000 2.127 134 L HA -0.182 4.159 4.340 0.000 0.000 0.211 134 L C 2.273 179.158 176.870 0.024 0.000 1.089 134 L CA 1.753 56.608 54.840 0.024 0.000 0.757 134 L CB -1.277 40.807 42.059 0.042 0.000 0.899 134 L HN 0.089 nan 8.230 nan 0.000 0.434 135 A N -1.044 121.793 122.820 0.029 0.000 1.898 135 A HA -0.060 4.260 4.320 0.000 0.000 0.216 135 A C 2.492 180.091 177.584 0.025 0.000 1.181 135 A CA 1.575 53.632 52.037 0.033 0.000 0.620 135 A CB -0.669 18.354 19.000 0.037 0.000 0.819 135 A HN 0.392 nan 8.150 nan 0.000 0.442 136 A N -0.510 122.321 122.820 0.019 0.000 1.858 136 A HA -0.204 4.116 4.320 0.000 0.000 0.216 136 A C 2.142 179.734 177.584 0.013 0.000 1.190 136 A CA 1.660 53.706 52.037 0.015 0.000 0.617 136 A CB -0.716 18.291 19.000 0.012 0.000 0.827 136 A HN 0.624 nan 8.150 nan 0.000 0.443 137 Q N -1.117 118.691 119.800 0.012 0.000 2.045 137 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 137 Q C 1.791 177.796 176.000 0.009 0.000 0.991 137 Q CA 1.436 57.245 55.803 0.010 0.000 0.851 137 Q CB -0.307 28.436 28.738 0.009 0.000 0.911 137 Q HN 0.456 nan 8.270 nan 0.000 0.418 138 L N 0.792 122.021 121.223 0.011 0.000 2.478 138 L HA 0.018 4.359 4.340 0.000 0.000 0.223 138 L C 0.176 177.060 176.870 0.023 0.000 1.140 138 L CA 0.957 55.805 54.840 0.013 0.000 0.842 138 L CB -0.787 41.277 42.059 0.009 0.000 0.953 138 L HN 0.336 nan 8.230 nan 0.000 0.452 139 N N 0.254 118.967 118.700 0.022 0.000 2.727 139 N HA -0.209 4.532 4.740 0.000 0.000 0.251 139 N C -0.744 174.784 175.510 0.030 0.000 1.040 139 N CA 0.200 53.263 53.050 0.022 0.000 0.712 139 N CB -0.869 37.628 38.487 0.016 0.000 0.912 139 N HN 0.208 nan 8.380 nan 0.000 0.545 140 L N -0.038 121.210 121.223 0.041 0.000 2.393 140 L HA 0.625 4.965 4.340 0.000 0.000 0.260 140 L C -2.162 174.742 176.870 0.056 0.000 1.002 140 L CA -1.654 53.221 54.840 0.058 0.000 0.818 140 L CB 2.195 44.314 42.059 0.100 0.000 1.369 140 L HN -0.125 nan 8.230 nan 0.000 0.412 141 P HA 0.060 nan 4.420 nan 0.000 0.275 141 P C 0.004 177.345 177.300 0.068 0.000 1.228 141 P CA -0.335 62.797 63.100 0.053 0.000 0.786 141 P CB 0.723 32.452 31.700 0.048 0.000 0.927 142 E N 1.298 121.530 120.200 0.055 0.000 2.070 142 E HA -0.240 4.111 4.350 0.000 0.000 0.197 142 E C 1.564 178.208 176.600 0.073 0.000 1.004 142 E CA 2.014 58.448 56.400 0.056 0.000 0.805 142 E CB -0.936 28.787 29.700 0.038 0.000 0.744 142 E HN 0.435 nan 8.360 nan 0.000 0.451 143 S N 0.622 116.362 115.700 0.066 0.000 2.383 143 S HA -0.203 4.267 4.470 0.000 0.000 0.229 143 S C 2.143 176.806 174.600 0.106 0.000 1.030 143 S CA 1.720 59.961 58.200 0.069 0.000 1.002 143 S CB -0.965 62.265 63.200 0.050 0.000 0.829 143 S HN 0.333 nan 8.310 nan 0.000 0.467 144 T N 2.705 117.335 114.554 0.128 0.000 2.746 144 T HA 0.132 4.482 4.350 0.000 0.000 0.267 144 T C 1.737 176.605 174.700 0.280 0.000 1.039 144 T CA 1.425 63.643 62.100 0.197 0.000 1.142 144 T CB -0.445 68.539 68.868 0.192 0.000 0.866 144 T HN 0.403 nan 8.240 nan 0.000 0.444 145 I N 0.690 121.402 120.570 0.237 0.000 2.252 145 I HA -0.135 4.035 4.170 0.000 0.000 0.245 145 I C 2.612 178.951 176.117 0.370 0.000 1.102 145 I CA 1.152 62.629 61.300 0.296 0.000 1.385 145 I CB -0.378 37.742 38.000 0.201 0.000 1.064 145 I HN 0.214 nan 8.210 nan 0.000 0.414 146 K N 1.251 121.778 120.400 0.211 0.000 1.991 146 K HA -0.191 4.129 4.320 0.000 0.000 0.212 146 K C 2.130 178.841 176.600 0.185 0.000 1.049 146 K CA 1.780 58.154 56.287 0.145 0.000 0.932 146 K CB -0.102 32.439 32.500 0.068 0.000 0.717 146 K HN 0.058 nan 8.250 nan 0.000 0.441 147 V N 0.173 120.187 119.914 0.166 0.000 2.392 147 V HA -0.251 3.870 4.120 0.000 0.000 0.249 147 V C 1.930 178.113 176.094 0.148 0.000 1.059 147 V CA 2.068 64.442 62.300 0.123 0.000 1.051 147 V CB -0.569 31.306 31.823 0.087 0.000 0.658 147 V HN 0.553 nan 8.190 nan 0.000 0.455 148 W N 0.091 121.433 121.300 0.070 0.000 2.355 148 W HA -0.205 4.456 4.660 0.001 0.000 0.309 148 W C 2.194 178.656 176.519 -0.095 0.000 1.206 148 W CA 1.649 58.970 57.345 -0.039 0.000 1.284 148 W CB -0.435 28.951 29.460 -0.125 0.000 1.145 148 W HN 0.248 nan 8.180 nan 0.000 0.502 149 F N 0.834 120.894 119.950 0.185 0.000 2.171 149 F HA -0.271 4.257 4.527 0.000 0.000 0.300 149 F C 2.607 178.329 175.800 -0.130 0.000 1.090 149 F CA 2.167 60.195 58.000 0.046 0.000 1.293 149 F CB -0.846 38.241 39.000 0.144 0.000 1.013 149 F HN -0.032 nan 8.300 nan 0.000 0.486 150 Q N -0.047 119.780 119.800 0.045 0.000 2.020 150 Q HA -0.212 4.129 4.340 0.000 0.000 0.202 150 Q C 1.945 177.872 176.000 -0.122 0.000 0.982 150 Q CA 1.512 57.294 55.803 -0.035 0.000 0.838 150 Q CB -0.421 28.303 28.738 -0.023 0.000 0.899 150 Q HN 0.398 nan 8.270 nan 0.000 0.423 151 N N 0.429 119.006 118.700 -0.205 0.000 2.166 151 N HA -0.112 4.628 4.740 0.000 0.000 0.186 151 N C 1.641 176.876 175.510 -0.459 0.000 1.019 151 N CA 0.834 53.710 53.050 -0.289 0.000 0.856 151 N CB -0.156 38.165 38.487 -0.276 0.000 0.993 151 N HN 0.162 nan 8.380 nan 0.000 0.426 152 R N 1.068 121.112 120.500 -0.759 0.000 2.115 152 R HA 0.071 4.411 4.340 0.000 0.000 0.230 152 R C 2.072 178.001 176.300 -0.620 0.000 1.111 152 R CA 0.562 56.029 56.100 -1.056 0.000 0.976 152 R CB -0.068 29.026 30.300 -2.011 0.000 0.870 152 R HN 0.296 nan 8.270 nan 0.000 0.445 153 R N -0.241 120.143 120.500 -0.193 0.000 2.066 153 R HA 0.011 4.351 4.340 0.000 0.000 0.232 153 R C 2.431 178.728 176.300 -0.005 0.000 1.131 153 R CA 1.262 57.419 56.100 0.095 0.000 0.955 153 R CB -0.148 30.243 30.300 0.151 0.000 0.851 153 R HN 0.141 nan 8.270 nan 0.000 0.432 154 M N 0.580 120.134 119.600 -0.076 0.000 2.065 154 M HA -0.253 4.227 4.480 0.000 0.000 0.259 154 M C 2.445 178.692 176.300 -0.088 0.000 1.069 154 M CA 1.744 57.002 55.300 -0.070 0.000 1.110 154 M CB -0.349 32.198 32.600 -0.088 0.000 1.328 154 M HN 0.061 nan 8.290 nan 0.000 0.405 155 K N 0.296 120.600 120.400 -0.160 0.000 2.044 155 K HA -0.268 4.053 4.320 0.000 0.000 0.210 155 K C 1.448 177.987 176.600 -0.102 0.000 1.049 155 K CA 2.353 58.545 56.287 -0.158 0.000 0.927 155 K CB -0.246 32.099 32.500 -0.259 0.000 0.713 155 K HN 0.208 nan 8.250 nan 0.000 0.443 156 D N 0.290 120.636 120.400 -0.091 0.000 2.144 156 D HA -0.172 4.468 4.640 0.000 0.000 0.199 156 D C 1.946 178.265 176.300 0.032 0.000 0.984 156 D CA 1.300 55.309 54.000 0.015 0.000 0.834 156 D CB 0.088 40.982 40.800 0.157 0.000 0.955 156 D HN 0.271 nan 8.370 nan 0.000 0.465 157 K N 0.161 120.573 120.400 0.020 0.000 2.057 157 K HA -0.162 4.158 4.320 0.000 0.000 0.207 157 K C 2.030 178.635 176.600 0.008 0.000 1.049 157 K CA 1.054 57.353 56.287 0.020 0.000 0.931 157 K CB 0.040 32.549 32.500 0.015 0.000 0.714 157 K HN 0.020 nan 8.250 nan 0.000 0.440 158 R N -0.078 120.418 120.500 -0.007 0.000 2.148 158 R HA 0.005 4.346 4.340 0.000 0.000 0.227 158 R C 0.975 177.272 176.300 -0.004 0.000 1.103 158 R CA 0.925 57.019 56.100 -0.009 0.000 0.983 158 R CB 0.081 30.369 30.300 -0.021 0.000 0.874 158 R HN 0.237 nan 8.270 nan 0.000 0.451 159 Q N 0.000 119.800 119.800 -0.001 0.000 2.315 159 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 159 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 159 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 159 Q HN 0.000 nan 8.270 nan 0.000 0.481