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 1gto_1_C DATA FIRST_RESID 101 DATA SEQUENCE GTKQEKTALN MARFIRSQTL TLLEKLNELG ADEQADICES LHDHADELYR DATA SEQUENCE SCLARFG 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 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 101 G C 0.000 174.838 174.900 -0.103 0.000 0.946 101 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 102 T N -1.391 113.116 114.554 -0.077 0.000 2.996 102 T HA -0.114 4.236 4.350 0.001 0.000 0.271 102 T C 1.872 176.511 174.700 -0.102 0.000 1.126 102 T CA 1.459 63.503 62.100 -0.094 0.000 1.103 102 T CB 0.214 69.072 68.868 -0.017 0.000 0.870 102 T HN 0.482 nan 8.240 nan 0.000 0.528 103 K N 0.527 120.877 120.400 -0.083 0.000 2.007 103 K HA -0.077 4.243 4.320 0.001 0.000 0.206 103 K C 2.410 178.954 176.600 -0.093 0.000 1.047 103 K CA 0.952 57.198 56.287 -0.068 0.000 0.937 103 K CB -0.028 32.444 32.500 -0.048 0.000 0.718 103 K HN 0.185 nan 8.250 nan 0.000 0.438 104 Q N 0.588 120.318 119.800 -0.116 0.000 2.311 104 Q HA -0.084 4.256 4.340 0.001 0.000 0.203 104 Q C 1.514 177.387 176.000 -0.212 0.000 0.954 104 Q CA 1.107 56.834 55.803 -0.127 0.000 0.885 104 Q CB 0.258 28.932 28.738 -0.105 0.000 0.963 104 Q HN 0.473 nan 8.270 nan 0.000 0.471 105 E N 0.155 120.150 120.200 -0.343 0.000 2.285 105 E HA -0.111 4.240 4.350 0.001 0.000 0.194 105 E C 1.689 178.018 176.600 -0.453 0.000 0.997 105 E CA 0.473 56.437 56.400 -0.727 0.000 0.845 105 E CB 0.202 29.216 29.700 -1.142 0.000 0.782 105 E HN 0.035 nan 8.360 nan 0.000 0.491 106 K N 0.328 120.611 120.400 -0.194 0.000 2.103 106 K HA -0.085 4.236 4.320 0.001 0.000 0.204 106 K C 2.228 178.827 176.600 -0.002 0.000 1.052 106 K CA 1.596 57.861 56.287 -0.038 0.000 0.945 106 K CB -0.152 32.338 32.500 -0.017 0.000 0.722 106 K HN 0.163 nan 8.250 nan 0.000 0.443 107 T N -2.018 112.515 114.554 -0.035 0.000 2.915 107 T HA -0.030 4.320 4.350 0.001 0.000 0.269 107 T C 1.928 176.639 174.700 0.019 0.000 1.071 107 T CA 1.008 63.102 62.100 -0.009 0.000 1.132 107 T CB -0.266 68.585 68.868 -0.028 0.000 0.878 107 T HN 0.121 nan 8.240 nan 0.000 0.479 108 A N 1.296 124.118 122.820 0.003 0.000 1.930 108 A HA 0.270 4.590 4.320 0.001 0.000 0.215 108 A C 2.259 179.943 177.584 0.168 0.000 1.176 108 A CA 1.154 53.230 52.037 0.065 0.000 0.632 108 A CB -0.766 18.249 19.000 0.026 0.000 0.819 108 A HN 0.461 nan 8.150 nan 0.000 0.445 109 L N 0.907 122.253 121.223 0.205 0.000 2.017 109 L HA -0.172 4.168 4.340 0.001 0.000 0.208 109 L C 1.729 178.757 176.870 0.264 0.000 1.073 109 L CA 2.501 57.510 54.840 0.282 0.000 0.745 109 L CB -0.969 41.262 42.059 0.287 0.000 0.894 109 L HN 0.502 nan 8.230 nan 0.000 0.432 110 N N -1.184 117.628 118.700 0.187 0.000 2.244 110 N HA -0.174 4.566 4.740 0.001 0.000 0.183 110 N C 1.882 177.494 175.510 0.171 0.000 1.016 110 N CA 1.231 54.380 53.050 0.165 0.000 0.866 110 N CB -0.229 38.316 38.487 0.095 0.000 0.980 110 N HN 0.416 nan 8.380 nan 0.000 0.430 111 M N 0.996 120.688 119.600 0.153 0.000 2.175 111 M HA -0.064 4.416 4.480 0.001 0.000 0.264 111 M C 2.109 178.535 176.300 0.210 0.000 1.063 111 M CA 1.119 56.522 55.300 0.170 0.000 1.119 111 M CB -0.010 32.662 32.600 0.120 0.000 1.377 111 M HN 0.219 nan 8.290 nan 0.000 0.415 112 A N 0.401 123.346 122.820 0.209 0.000 1.902 112 A HA -0.219 4.101 4.320 0.001 0.000 0.217 112 A C 2.171 179.863 177.584 0.180 0.000 1.181 112 A CA 1.874 54.039 52.037 0.214 0.000 0.623 112 A CB -0.773 18.390 19.000 0.273 0.000 0.818 112 A HN 0.592 nan 8.150 nan 0.000 0.443 113 R N -1.800 118.809 120.500 0.182 0.000 2.075 113 R HA -0.137 4.203 4.340 0.001 0.000 0.232 113 R C 1.988 178.265 176.300 -0.038 0.000 1.126 113 R CA 1.748 57.775 56.100 -0.122 0.000 0.963 113 R CB -0.428 29.807 30.300 -0.108 0.000 0.858 113 R HN 0.507 nan 8.270 nan 0.000 0.435 114 F N 1.335 121.259 119.950 -0.042 0.000 2.102 114 F HA -0.136 4.391 4.527 0.001 0.000 0.298 114 F C 1.883 177.671 175.800 -0.020 0.000 1.105 114 F CA 1.442 59.426 58.000 -0.028 0.000 1.239 114 F CB -0.237 38.762 39.000 -0.002 0.000 0.991 114 F HN -0.035 nan 8.300 nan 0.000 0.474 115 I N 0.150 120.688 120.570 -0.053 0.000 2.226 115 I HA -0.297 3.874 4.170 0.001 0.000 0.245 115 I C 2.725 178.741 176.117 -0.169 0.000 1.100 115 I CA 1.334 62.549 61.300 -0.141 0.000 1.374 115 I CB -0.603 37.407 38.000 0.017 0.000 1.057 115 I HN 0.123 nan 8.210 nan 0.000 0.413 116 R N 0.852 121.269 120.500 -0.138 0.000 2.105 116 R HA -0.154 4.186 4.340 0.001 0.000 0.239 116 R C 2.274 178.511 176.300 -0.106 0.000 1.135 116 R CA 1.915 57.913 56.100 -0.169 0.000 0.967 116 R CB -0.131 30.034 30.300 -0.225 0.000 0.861 116 R HN 0.285 nan 8.270 nan 0.000 0.442 117 S N 0.681 116.277 115.700 -0.174 0.000 2.371 117 S HA -0.069 4.401 4.470 0.001 0.000 0.224 117 S C 1.810 176.289 174.600 -0.201 0.000 1.029 117 S CA 0.658 58.764 58.200 -0.156 0.000 0.978 117 S CB -0.071 63.022 63.200 -0.179 0.000 0.833 117 S HN 0.345 nan 8.310 nan 0.000 0.466 118 Q N 0.911 120.485 119.800 -0.376 0.000 2.124 118 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 118 Q C 2.600 178.511 176.000 -0.149 0.000 0.977 118 Q CA 1.862 57.456 55.803 -0.349 0.000 0.850 118 Q CB -0.943 27.485 28.738 -0.517 0.000 0.901 118 Q HN 0.797 nan 8.270 nan 0.000 0.429 119 T N -1.380 113.128 114.554 -0.076 0.000 2.915 119 T HA -0.094 4.256 4.350 0.001 0.000 0.269 119 T C 1.830 176.563 174.700 0.055 0.000 1.071 119 T CA 0.571 62.685 62.100 0.025 0.000 1.132 119 T CB -0.137 68.782 68.868 0.085 0.000 0.878 119 T HN 0.027 nan 8.240 nan 0.000 0.479 120 L N 1.584 122.843 121.223 0.060 0.000 2.131 120 L HA 0.144 4.485 4.340 0.001 0.000 0.206 120 L C 2.702 179.530 176.870 -0.070 0.000 1.087 120 L CA 1.592 56.402 54.840 -0.051 0.000 0.767 120 L CB -1.200 40.834 42.059 -0.042 0.000 0.917 120 L HN 0.288 nan 8.230 nan 0.000 0.441 121 T N -0.524 113.992 114.554 -0.064 0.000 2.777 121 T HA -0.148 4.202 4.350 0.001 0.000 0.266 121 T C 1.759 176.431 174.700 -0.047 0.000 1.040 121 T CA 1.390 63.454 62.100 -0.059 0.000 1.141 121 T CB -0.281 68.546 68.868 -0.068 0.000 0.868 121 T HN 0.184 nan 8.240 nan 0.000 0.444 122 L N 1.081 122.278 121.223 -0.044 0.000 2.093 122 L HA 0.155 4.496 4.340 0.001 0.000 0.208 122 L C 2.067 178.920 176.870 -0.028 0.000 1.085 122 L CA 1.327 56.149 54.840 -0.030 0.000 0.755 122 L CB -0.838 41.207 42.059 -0.023 0.000 0.904 122 L HN 0.236 nan 8.230 nan 0.000 0.435 123 L N -0.215 120.987 121.223 -0.036 0.000 2.046 123 L HA -0.233 4.108 4.340 0.001 0.000 0.208 123 L C 2.528 179.371 176.870 -0.046 0.000 1.077 123 L CA 2.065 56.879 54.840 -0.044 0.000 0.747 123 L CB -0.295 41.716 42.059 -0.080 0.000 0.896 123 L HN 0.565 nan 8.230 nan 0.000 0.432 124 E N -0.208 119.962 120.200 -0.051 0.000 2.152 124 E HA -0.217 4.133 4.350 0.001 0.000 0.192 124 E C 1.955 178.537 176.600 -0.030 0.000 0.983 124 E CA 1.128 57.502 56.400 -0.043 0.000 0.818 124 E CB -0.267 29.406 29.700 -0.046 0.000 0.758 124 E HN 0.331 nan 8.360 nan 0.000 0.467 125 K N -0.189 120.195 120.400 -0.026 0.000 2.097 125 K HA -0.042 4.279 4.320 0.001 0.000 0.205 125 K C 1.795 178.386 176.600 -0.015 0.000 1.050 125 K CA 0.966 57.242 56.287 -0.018 0.000 0.938 125 K CB -0.107 32.384 32.500 -0.016 0.000 0.718 125 K HN 0.135 nan 8.250 nan 0.000 0.442 126 L N 1.814 123.028 121.223 -0.016 0.000 2.093 126 L HA -0.126 4.215 4.340 0.001 0.000 0.208 126 L C 1.777 178.639 176.870 -0.013 0.000 1.085 126 L CA 1.548 56.381 54.840 -0.012 0.000 0.755 126 L CB -0.891 41.162 42.059 -0.011 0.000 0.904 126 L HN 0.170 nan 8.230 nan 0.000 0.435 127 N N -0.327 118.362 118.700 -0.018 0.000 2.106 127 N HA -0.161 4.580 4.740 0.001 0.000 0.188 127 N C 1.726 177.227 175.510 -0.015 0.000 1.029 127 N CA 1.052 54.091 53.050 -0.018 0.000 0.848 127 N CB -0.057 38.415 38.487 -0.025 0.000 1.007 127 N HN 0.438 nan 8.380 nan 0.000 0.423 128 E N 0.276 120.466 120.200 -0.016 0.000 2.110 128 E HA -0.141 4.209 4.350 0.001 0.000 0.193 128 E C 1.702 178.296 176.600 -0.010 0.000 0.988 128 E CA 0.518 56.910 56.400 -0.013 0.000 0.804 128 E CB -0.071 29.621 29.700 -0.013 0.000 0.745 128 E HN 0.111 nan 8.360 nan 0.000 0.458 129 L N -0.297 120.921 121.223 -0.009 0.000 2.217 129 L HA -0.011 4.329 4.340 0.001 0.000 0.211 129 L C 1.540 178.407 176.870 -0.006 0.000 1.107 129 L CA 1.899 56.735 54.840 -0.007 0.000 0.783 129 L CB -0.256 41.799 42.059 -0.006 0.000 0.919 129 L HN 0.307 nan 8.230 nan 0.000 0.442 130 G N -1.922 106.874 108.800 -0.007 0.000 2.176 130 G HA2 -0.258 3.702 3.960 0.001 0.000 0.253 130 G HA3 -0.258 3.702 3.960 0.001 0.000 0.253 130 G C 0.693 175.590 174.900 -0.005 0.000 0.979 130 G CA 0.250 45.346 45.100 -0.006 0.000 0.641 130 G HN 0.829 nan 8.290 nan 0.000 0.530 131 A N 0.683 123.500 122.820 -0.005 0.000 3.063 131 A HA 0.520 4.841 4.320 0.001 0.000 0.263 131 A C 1.416 178.998 177.584 -0.004 0.000 1.736 131 A CA 0.874 52.910 52.037 -0.003 0.000 1.408 131 A CB -0.180 18.819 19.000 -0.003 0.000 1.108 131 A HN 0.243 nan 8.150 nan 0.000 0.621 132 D N 0.700 121.098 120.400 -0.004 0.000 2.149 132 D HA -0.171 4.470 4.640 0.001 0.000 0.198 132 D C 1.659 177.958 176.300 -0.002 0.000 0.990 132 D CA 1.483 55.480 54.000 -0.004 0.000 0.839 132 D CB 0.065 40.862 40.800 -0.005 0.000 0.948 132 D HN 0.727 nan 8.370 nan 0.000 0.460 133 E N 0.245 120.445 120.200 0.000 0.000 2.077 133 E HA -0.204 4.147 4.350 0.001 0.000 0.193 133 E C 2.087 178.690 176.600 0.004 0.000 0.989 133 E CA 0.915 57.316 56.400 0.003 0.000 0.800 133 E CB -0.008 29.694 29.700 0.003 0.000 0.746 133 E HN 0.226 nan 8.360 nan 0.000 0.452 134 Q N 0.331 120.133 119.800 0.003 0.000 2.119 134 Q HA -0.075 4.265 4.340 0.001 0.000 0.201 134 Q C 1.987 177.990 176.000 0.005 0.000 0.972 134 Q CA 1.507 57.313 55.803 0.005 0.000 0.847 134 Q CB -0.382 28.358 28.738 0.003 0.000 0.903 134 Q HN 0.280 nan 8.270 nan 0.000 0.433 135 A N 0.942 123.762 122.820 0.000 0.000 1.933 135 A HA -0.222 4.098 4.320 0.001 0.000 0.218 135 A C 1.558 179.142 177.584 0.001 0.000 1.175 135 A CA 1.812 53.847 52.037 -0.004 0.000 0.628 135 A CB -0.587 18.407 19.000 -0.010 0.000 0.814 135 A HN 0.263 nan 8.150 nan 0.000 0.444 136 D N 0.109 120.511 120.400 0.004 0.000 2.144 136 D HA -0.123 4.517 4.640 0.001 0.000 0.199 136 D C 1.790 178.102 176.300 0.020 0.000 0.984 136 D CA 1.207 55.213 54.000 0.008 0.000 0.834 136 D CB -0.347 40.457 40.800 0.008 0.000 0.955 136 D HN 0.560 nan 8.370 nan 0.000 0.465 137 I N 0.033 120.616 120.570 0.022 0.000 2.252 137 I HA -0.228 3.943 4.170 0.001 0.000 0.245 137 I C 2.567 178.710 176.117 0.044 0.000 1.102 137 I CA 0.492 61.811 61.300 0.032 0.000 1.385 137 I CB -0.222 37.793 38.000 0.024 0.000 1.064 137 I HN 0.097 nan 8.210 nan 0.000 0.414 138 C N 1.202 120.523 119.300 0.034 0.000 2.419 138 C HA -0.132 4.329 4.460 0.001 0.000 0.281 138 C C 2.654 177.681 174.990 0.062 0.000 1.336 138 C CA 1.123 60.166 59.018 0.042 0.000 1.770 138 C CB -1.050 26.702 27.740 0.020 0.000 1.929 138 C HN 0.455 nan 8.230 nan 0.000 0.509 139 E N 0.501 120.727 120.200 0.043 0.000 2.047 139 E HA -0.156 4.194 4.350 0.001 0.000 0.191 139 E C 2.332 178.977 176.600 0.076 0.000 0.987 139 E CA 1.710 58.137 56.400 0.044 0.000 0.799 139 E CB -0.109 29.599 29.700 0.014 0.000 0.752 139 E HN 0.836 nan 8.360 nan 0.000 0.449 140 S N 0.825 116.568 115.700 0.072 0.000 2.428 140 S HA -0.114 4.356 4.470 0.001 0.000 0.230 140 S C 2.017 176.720 174.600 0.172 0.000 1.014 140 S CA 0.489 58.743 58.200 0.090 0.000 0.957 140 S CB -0.144 63.122 63.200 0.111 0.000 0.784 140 S HN 0.145 nan 8.310 nan 0.000 0.499 141 L N 1.866 123.181 121.223 0.153 0.000 2.056 141 L HA -0.011 4.330 4.340 0.001 0.000 0.207 141 L C 2.526 179.476 176.870 0.133 0.000 1.078 141 L CA 2.003 56.937 54.840 0.156 0.000 0.749 141 L CB -1.039 41.076 42.059 0.094 0.000 0.901 141 L HN 0.477 nan 8.230 nan 0.000 0.433 142 H N -0.812 118.275 119.070 0.029 0.000 2.423 142 H HA -0.125 4.431 4.556 0.000 0.000 0.297 142 H C 1.449 176.769 175.328 -0.012 0.000 1.075 142 H CA 1.569 57.618 56.048 0.001 0.000 1.342 142 H CB 0.228 29.979 29.762 -0.019 0.000 1.395 142 H HN 0.402 nan 8.280 nan 0.000 0.530 143 D N 0.056 120.468 120.400 0.019 0.000 2.092 143 D HA -0.136 4.504 4.640 0.001 0.000 0.193 143 D C 2.068 178.235 176.300 -0.221 0.000 0.994 143 D CA 1.371 55.298 54.000 -0.121 0.000 0.828 143 D CB -0.561 40.104 40.800 -0.226 0.000 0.963 143 D HN 0.596 nan 8.370 nan 0.000 0.450 144 H N 0.059 119.114 119.070 -0.026 0.000 2.423 144 H HA 0.137 4.694 4.556 0.001 0.000 0.297 144 H C 1.981 177.279 175.328 -0.050 0.000 1.075 144 H CA 1.180 57.212 56.048 -0.027 0.000 1.342 144 H CB 0.034 29.790 29.762 -0.011 0.000 1.395 144 H HN 0.112 nan 8.280 nan 0.000 0.530 145 A N 0.607 123.423 122.820 -0.005 0.000 1.902 145 A HA -0.223 4.098 4.320 0.001 0.000 0.217 145 A C 1.963 179.491 177.584 -0.094 0.000 1.181 145 A CA 2.004 54.000 52.037 -0.069 0.000 0.623 145 A CB -0.414 18.485 19.000 -0.169 0.000 0.818 145 A HN 0.417 nan 8.150 nan 0.000 0.443 146 D N -0.769 119.507 120.400 -0.206 0.000 2.117 146 D HA -0.163 4.477 4.640 0.001 0.000 0.198 146 D C 1.974 178.272 176.300 -0.002 0.000 0.982 146 D CA 1.445 55.375 54.000 -0.115 0.000 0.828 146 D CB -0.195 40.507 40.800 -0.163 0.000 0.967 146 D HN 0.585 nan 8.370 nan 0.000 0.464 147 E N -0.682 119.497 120.200 -0.035 0.000 2.110 147 E HA -0.184 4.167 4.350 0.001 0.000 0.193 147 E C 2.056 178.655 176.600 -0.001 0.000 0.988 147 E CA 0.586 56.973 56.400 -0.021 0.000 0.804 147 E CB -0.096 29.584 29.700 -0.034 0.000 0.745 147 E HN 0.261 nan 8.360 nan 0.000 0.458 148 L N 0.246 121.487 121.223 0.030 0.000 2.044 148 L HA -0.146 4.194 4.340 0.001 0.000 0.205 148 L C 2.259 179.147 176.870 0.030 0.000 1.075 148 L CA 1.732 56.593 54.840 0.035 0.000 0.747 148 L CB -0.893 41.206 42.059 0.067 0.000 0.903 148 L HN 0.224 nan 8.230 nan 0.000 0.435 149 Y N 0.530 120.809 120.300 -0.036 0.000 2.165 149 Y HA -0.249 4.301 4.550 0.001 0.000 0.286 149 Y C 2.607 178.483 175.900 -0.041 0.000 1.155 149 Y CA 1.910 59.994 58.100 -0.026 0.000 1.164 149 Y CB -0.195 38.248 38.460 -0.029 0.000 0.978 149 Y HN 0.163 nan 8.280 nan 0.000 0.513 150 R N -0.902 119.484 120.500 -0.190 0.000 2.092 150 R HA -0.128 4.212 4.340 0.001 0.000 0.231 150 R C 2.711 178.856 176.300 -0.257 0.000 1.119 150 R CA 1.237 57.185 56.100 -0.254 0.000 0.970 150 R CB -0.631 29.615 30.300 -0.090 0.000 0.864 150 R HN 0.284 nan 8.270 nan 0.000 0.440 151 S N 0.326 115.909 115.700 -0.194 0.000 2.356 151 S HA -0.176 4.295 4.470 0.001 0.000 0.223 151 S C 2.062 176.460 174.600 -0.337 0.000 1.032 151 S CA 1.369 59.445 58.200 -0.207 0.000 1.005 151 S CB -0.247 62.867 63.200 -0.142 0.000 0.867 151 S HN 0.483 nan 8.310 nan 0.000 0.449 152 C N 0.978 120.057 119.300 -0.369 0.000 2.435 152 C HA 0.106 4.566 4.460 0.001 0.000 0.279 152 C C 2.440 177.135 174.990 -0.491 0.000 1.321 152 C CA 0.522 59.205 59.018 -0.559 0.000 1.752 152 C CB -1.466 26.148 27.740 -0.210 0.000 1.959 152 C HN 0.634 nan 8.230 nan 0.000 0.500 153 L N 1.688 122.645 121.223 -0.444 0.000 2.141 153 L HA 0.053 4.393 4.340 0.001 0.000 0.209 153 L C 2.450 179.170 176.870 -0.251 0.000 1.094 153 L CA 2.093 56.708 54.840 -0.374 0.000 0.763 153 L CB -0.704 41.022 42.059 -0.555 0.000 0.908 153 L HN 0.243 nan 8.230 nan 0.000 0.437 154 A N -1.141 121.520 122.820 -0.266 0.000 2.119 154 A HA -0.082 4.239 4.320 0.001 0.000 0.216 154 A C 2.479 179.945 177.584 -0.196 0.000 1.152 154 A CA 1.190 53.113 52.037 -0.190 0.000 0.708 154 A CB -0.386 18.514 19.000 -0.167 0.000 0.805 154 A HN 0.467 nan 8.150 nan 0.000 0.460 155 R N -2.260 118.040 120.500 -0.334 0.000 2.221 155 R HA 0.164 4.505 4.340 0.001 0.000 0.195 155 R C 0.462 176.690 176.300 -0.120 0.000 0.956 155 R CA 0.565 56.465 56.100 -0.333 0.000 1.064 155 R CB 0.173 30.127 30.300 -0.576 0.000 1.049 155 R HN 0.433 nan 8.270 nan 0.000 0.534 156 F N -0.168 119.756 119.950 -0.044 0.000 2.704 156 F HA 0.412 4.940 4.527 0.000 0.000 0.304 156 F C 1.238 177.021 175.800 -0.028 0.000 1.094 156 F CA -0.523 57.459 58.000 -0.029 0.000 1.275 156 F CB -0.403 38.584 39.000 -0.022 0.000 1.073 156 F HN -0.059 nan 8.300 nan 0.000 0.586 157 G N 0.000 108.850 108.800 0.083 0.000 5.446 157 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 157 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 157 G CA 0.000 45.125 45.100 0.042 0.000 0.502 157 G HN 0.000 nan 8.290 nan 0.000 0.925