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 3fgh_1_A DATA FIRST_RESID 111 DATA SEQUENCE GKPKRPRSAY NVYVAERFQE AKGDSPQEKL KTVKENWKNL SDSEKELYIQ DATA SEQUENCE HAKEDETRYH NEMKSWA 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 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 111 G C 0.000 174.816 174.900 -0.140 0.000 0.946 111 G CA 0.000 45.179 45.100 0.131 0.000 0.502 112 K N 1.143 121.309 120.400 -0.390 0.000 2.447 112 K HA 0.319 4.639 4.320 -0.001 0.000 0.281 112 K C -1.874 174.347 176.600 -0.632 0.000 1.031 112 K CA -0.731 54.879 56.287 -1.129 0.000 1.019 112 K CB 0.243 32.268 32.500 -0.792 0.000 0.918 112 K HN 0.154 nan 8.250 nan 0.000 0.476 113 P HA -0.062 nan 4.420 nan 0.000 0.265 113 P C -1.185 176.107 177.300 -0.013 0.000 1.187 113 P CA 0.337 63.334 63.100 -0.173 0.000 0.766 113 P CB 0.433 32.106 31.700 -0.045 0.000 0.820 114 K N 2.427 122.798 120.400 -0.048 0.000 2.183 114 K HA 0.297 4.616 4.320 -0.001 0.000 0.274 114 K C 0.357 176.679 176.600 -0.464 0.000 1.009 114 K CA -0.804 55.385 56.287 -0.163 0.000 0.888 114 K CB 1.408 33.823 32.500 -0.141 0.000 1.078 114 K HN 0.360 nan 8.250 nan 0.000 0.459 115 R N 3.962 124.052 120.500 -0.682 0.000 2.484 115 R HA 0.047 4.387 4.340 -0.001 0.000 0.293 115 R C -1.947 174.021 176.300 -0.553 0.000 1.023 115 R CA -0.979 54.472 56.100 -1.082 0.000 1.037 115 R CB 0.228 30.169 30.300 -0.598 0.000 0.951 115 R HN 0.406 nan 8.270 nan 0.000 0.418 116 P HA 0.040 nan 4.420 nan 0.000 0.272 116 P C -0.890 176.319 177.300 -0.153 0.000 1.230 116 P CA -0.261 62.699 63.100 -0.233 0.000 0.788 116 P CB 0.559 32.161 31.700 -0.162 0.000 0.949 117 R N 1.259 121.702 120.500 -0.094 0.000 2.623 117 R HA 0.167 4.506 4.340 -0.001 0.000 0.271 117 R C 0.590 176.885 176.300 -0.009 0.000 1.043 117 R CA -0.052 56.018 56.100 -0.051 0.000 1.083 117 R CB 0.212 30.491 30.300 -0.034 0.000 0.974 117 R HN 0.666 nan 8.270 nan 0.000 0.436 118 S N 3.115 118.820 115.700 0.008 0.000 2.584 118 S HA 0.118 4.588 4.470 -0.001 0.000 0.270 118 S C 1.380 176.041 174.600 0.102 0.000 1.346 118 S CA -0.249 57.979 58.200 0.047 0.000 1.018 118 S CB 1.536 64.762 63.200 0.043 0.000 0.899 118 S HN 0.741 nan 8.310 nan 0.000 0.542 119 A N 1.553 124.473 122.820 0.167 0.000 1.892 119 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 119 A C 1.932 179.625 177.584 0.181 0.000 1.188 119 A CA 2.025 54.274 52.037 0.353 0.000 0.631 119 A CB -1.643 17.624 19.000 0.444 0.000 0.822 119 A HN 1.143 nan 8.150 nan 0.000 0.447 120 Y N 1.210 121.278 120.300 -0.386 0.000 2.053 120 Y HA -0.316 4.234 4.550 -0.001 0.000 0.277 120 Y C 2.069 177.767 175.900 -0.336 0.000 1.159 120 Y CA 2.403 59.959 58.100 -0.906 0.000 1.125 120 Y CB -0.924 37.026 38.460 -0.850 0.000 0.969 120 Y HN 0.456 nan 8.280 nan 0.000 0.492 121 N N -0.659 117.859 118.700 -0.303 0.000 2.223 121 N HA -0.168 4.572 4.740 -0.001 0.000 0.185 121 N C 1.761 177.186 175.510 -0.141 0.000 1.016 121 N CA 1.260 54.126 53.050 -0.308 0.000 0.863 121 N CB -0.138 38.287 38.487 -0.104 0.000 0.983 121 N HN 0.232 nan 8.380 nan 0.000 0.429 122 V N 0.378 120.320 119.914 0.046 0.000 2.295 122 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 122 V C 1.798 178.045 176.094 0.255 0.000 1.049 122 V CA 1.586 64.014 62.300 0.215 0.000 1.024 122 V CB -0.671 31.392 31.823 0.400 0.000 0.648 122 V HN 0.371 nan 8.190 nan 0.000 0.447 123 Y N 0.617 120.950 120.300 0.054 0.000 2.097 123 Y HA -0.255 4.295 4.550 -0.001 0.000 0.282 123 Y C 2.437 178.264 175.900 -0.121 0.000 1.152 123 Y CA 2.140 60.110 58.100 -0.215 0.000 1.136 123 Y CB -0.407 37.864 38.460 -0.315 0.000 0.975 123 Y HN 0.023 nan 8.280 nan 0.000 0.498 124 V N 0.432 120.262 119.914 -0.140 0.000 2.287 124 V HA -0.378 3.741 4.120 -0.001 0.000 0.248 124 V C 2.638 178.653 176.094 -0.131 0.000 1.053 124 V CA 1.988 64.180 62.300 -0.181 0.000 1.027 124 V CB -1.593 29.985 31.823 -0.408 0.000 0.646 124 V HN 0.596 nan 8.190 nan 0.000 0.447 125 A N 0.347 123.090 122.820 -0.129 0.000 1.898 125 A HA -0.254 4.065 4.320 -0.001 0.000 0.216 125 A C 2.286 179.858 177.584 -0.020 0.000 1.181 125 A CA 1.862 53.854 52.037 -0.075 0.000 0.620 125 A CB -0.516 18.437 19.000 -0.079 0.000 0.819 125 A HN 0.763 nan 8.150 nan 0.000 0.442 126 E N -0.975 119.198 120.200 -0.045 0.000 2.150 126 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 126 E C 1.728 178.284 176.600 -0.073 0.000 0.985 126 E CA 0.872 57.257 56.400 -0.025 0.000 0.814 126 E CB -0.154 29.572 29.700 0.043 0.000 0.752 126 E HN 0.336 nan 8.360 nan 0.000 0.466 127 R N -0.217 120.166 120.500 -0.195 0.000 2.246 127 R HA 0.035 4.374 4.340 -0.001 0.000 0.199 127 R C 1.948 178.206 176.300 -0.070 0.000 0.984 127 R CA 0.488 56.463 56.100 -0.208 0.000 1.015 127 R CB -0.842 29.178 30.300 -0.467 0.000 0.930 127 R HN 0.307 nan 8.270 nan 0.000 0.475 128 F N 2.530 122.399 119.950 -0.135 0.000 2.095 128 F HA -0.274 4.253 4.527 -0.001 0.000 0.298 128 F C 2.550 178.315 175.800 -0.058 0.000 1.104 128 F CA 1.919 59.869 58.000 -0.084 0.000 1.232 128 F CB -0.124 38.831 39.000 -0.075 0.000 0.987 128 F HN 0.039 nan 8.300 nan 0.000 0.475 129 Q N 0.184 119.982 119.800 -0.004 0.000 2.135 129 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 129 Q C 1.851 177.743 176.000 -0.180 0.000 0.981 129 Q CA 2.088 57.845 55.803 -0.077 0.000 0.856 129 Q CB -0.265 28.499 28.738 0.043 0.000 0.902 129 Q HN 0.651 nan 8.270 nan 0.000 0.425 130 E N -0.722 119.394 120.200 -0.141 0.000 2.474 130 E HA 0.290 4.640 4.350 -0.001 0.000 0.195 130 E C 1.405 177.920 176.600 -0.142 0.000 1.039 130 E CA 0.641 56.970 56.400 -0.119 0.000 0.881 130 E CB -0.145 29.513 29.700 -0.070 0.000 0.970 130 E HN 0.579 nan 8.360 nan 0.000 0.486 131 A N 0.338 123.032 122.820 -0.210 0.000 1.858 131 A HA 0.339 4.658 4.320 -0.001 0.000 0.216 131 A C 2.050 179.546 177.584 -0.147 0.000 1.190 131 A CA 2.800 54.734 52.037 -0.172 0.000 0.617 131 A CB -0.779 18.098 19.000 -0.205 0.000 0.827 131 A HN 1.706 nan 8.150 nan 0.000 0.443 132 K N -3.461 116.820 120.400 -0.199 0.000 0.966 132 K HA 0.032 4.351 4.320 -0.001 0.000 0.755 132 K C 1.130 177.673 176.600 -0.096 0.000 2.509 132 K CA 1.680 57.885 56.287 -0.136 0.000 1.659 132 K CB -1.975 30.472 32.500 -0.090 0.000 2.774 132 K HN 1.799 nan 8.250 nan 0.000 0.188 133 G N -0.919 107.843 108.800 -0.064 0.000 2.618 133 G HA2 0.338 4.297 3.960 -0.001 0.000 0.222 133 G HA3 0.338 4.297 3.960 -0.001 0.000 0.222 133 G C 1.738 176.601 174.900 -0.061 0.000 1.520 133 G CA 1.656 46.719 45.100 -0.061 0.000 0.930 133 G HN 1.855 nan 8.290 nan 0.000 0.547 134 D N -0.707 119.673 120.400 -0.034 0.000 2.323 134 D HA 0.376 5.016 4.640 -0.001 0.000 0.209 134 D C 1.304 177.597 176.300 -0.012 0.000 0.973 134 D CA 1.429 55.416 54.000 -0.021 0.000 0.874 134 D CB -0.123 40.671 40.800 -0.009 0.000 0.930 134 D HN 0.753 nan 8.370 nan 0.000 0.521 135 S N -2.832 112.865 115.700 -0.006 0.000 2.588 135 S HA 0.516 4.985 4.470 -0.001 0.000 0.269 135 S C -2.720 171.913 174.600 0.054 0.000 1.157 135 S CA -0.618 57.596 58.200 0.024 0.000 0.824 135 S CB 1.746 64.966 63.200 0.032 0.000 1.126 135 S HN -0.119 nan 8.310 nan 0.000 0.464 136 P HA -0.109 nan 4.420 nan 0.000 0.215 136 P C 1.255 178.714 177.300 0.265 0.000 1.153 136 P CA 1.532 64.816 63.100 0.307 0.000 0.853 136 P CB -0.071 31.797 31.700 0.280 0.000 0.788 137 Q N -0.372 119.512 119.800 0.140 0.000 2.077 137 Q HA -0.211 4.129 4.340 -0.001 0.000 0.206 137 Q C 2.185 178.244 176.000 0.097 0.000 0.989 137 Q CA 1.534 57.398 55.803 0.101 0.000 0.853 137 Q CB -0.827 27.947 28.738 0.061 0.000 0.907 137 Q HN 0.286 nan 8.270 nan 0.000 0.418 138 E N 0.660 120.902 120.200 0.070 0.000 2.072 138 E HA -0.113 4.236 4.350 -0.001 0.000 0.190 138 E C 1.851 178.475 176.600 0.039 0.000 0.982 138 E CA 0.926 57.353 56.400 0.044 0.000 0.803 138 E CB -0.063 29.648 29.700 0.019 0.000 0.755 138 E HN 0.367 nan 8.360 nan 0.000 0.453 139 K N 0.578 120.988 120.400 0.017 0.000 2.063 139 K HA -0.112 4.207 4.320 -0.001 0.000 0.208 139 K C 2.358 179.021 176.600 0.105 0.000 1.048 139 K CA 1.027 57.282 56.287 -0.054 0.000 0.928 139 K CB -0.237 32.027 32.500 -0.393 0.000 0.713 139 K HN 0.054 nan 8.250 nan 0.000 0.442 140 L N 1.120 122.496 121.223 0.255 0.000 2.056 140 L HA -0.180 4.159 4.340 -0.001 0.000 0.207 140 L C 2.605 179.563 176.870 0.146 0.000 1.078 140 L CA 1.213 56.195 54.840 0.237 0.000 0.749 140 L CB -0.299 41.873 42.059 0.188 0.000 0.901 140 L HN 0.172 nan 8.230 nan 0.000 0.433 141 K N -0.203 120.265 120.400 0.113 0.000 2.063 141 K HA -0.224 4.095 4.320 -0.001 0.000 0.208 141 K C 2.141 178.797 176.600 0.094 0.000 1.048 141 K CA 2.043 58.385 56.287 0.092 0.000 0.928 141 K CB -0.094 32.446 32.500 0.068 0.000 0.713 141 K HN 0.450 nan 8.250 nan 0.000 0.442 142 T N -1.419 113.184 114.554 0.081 0.000 2.857 142 T HA -0.082 4.268 4.350 -0.001 0.000 0.266 142 T C 1.966 176.734 174.700 0.115 0.000 1.048 142 T CA 1.184 63.329 62.100 0.076 0.000 1.139 142 T CB -0.558 68.334 68.868 0.039 0.000 0.874 142 T HN 0.127 nan 8.240 nan 0.000 0.455 143 V N -0.224 119.771 119.914 0.134 0.000 2.809 143 V HA 0.143 4.263 4.120 -0.001 0.000 0.256 143 V C 2.403 178.674 176.094 0.295 0.000 1.080 143 V CA 1.088 63.511 62.300 0.206 0.000 1.102 143 V CB -0.921 30.988 31.823 0.143 0.000 0.705 143 V HN 0.354 nan 8.190 nan 0.000 0.475 144 K N 0.606 121.144 120.400 0.230 0.000 2.097 144 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 144 K C 2.238 178.991 176.600 0.255 0.000 1.050 144 K CA 1.887 58.338 56.287 0.273 0.000 0.938 144 K CB -0.211 32.423 32.500 0.224 0.000 0.718 144 K HN 0.623 nan 8.250 nan 0.000 0.442 145 E N 0.690 120.997 120.200 0.179 0.000 2.051 145 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 145 E C 1.801 178.481 176.600 0.132 0.000 0.991 145 E CA 1.052 57.532 56.400 0.134 0.000 0.799 145 E CB -0.076 29.678 29.700 0.091 0.000 0.748 145 E HN 0.267 nan 8.360 nan 0.000 0.449 146 N N 0.802 119.599 118.700 0.161 0.000 2.069 146 N HA -0.199 4.540 4.740 -0.001 0.000 0.191 146 N C 1.353 176.878 175.510 0.025 0.000 1.031 146 N CA 0.898 54.030 53.050 0.137 0.000 0.852 146 N CB -0.622 38.007 38.487 0.237 0.000 1.018 146 N HN 0.401 nan 8.380 nan 0.000 0.423 147 W N 2.517 123.745 121.300 -0.120 0.000 2.321 147 W HA -0.192 4.468 4.660 0.001 0.000 0.306 147 W C 1.291 177.690 176.519 -0.199 0.000 1.217 147 W CA 1.391 58.493 57.345 -0.404 0.000 1.257 147 W CB -0.204 29.129 29.460 -0.212 0.000 1.145 147 W HN 0.126 nan 8.180 nan 0.000 0.509 148 K N -0.039 120.440 120.400 0.133 0.000 2.209 148 K HA -0.175 4.145 4.320 -0.001 0.000 0.204 148 K C 1.102 177.646 176.600 -0.093 0.000 1.048 148 K CA 1.699 58.029 56.287 0.072 0.000 0.940 148 K CB -0.365 32.205 32.500 0.118 0.000 0.729 148 K HN 0.301 nan 8.250 nan 0.000 0.451 149 N N 0.191 118.819 118.700 -0.120 0.000 2.214 149 N HA 0.138 4.878 4.740 -0.001 0.000 0.214 149 N C -0.549 174.852 175.510 -0.181 0.000 1.132 149 N CA -0.288 52.692 53.050 -0.118 0.000 0.856 149 N CB 0.417 38.872 38.487 -0.054 0.000 1.020 149 N HN -0.046 nan 8.380 nan 0.000 0.509 150 L N 1.457 122.484 121.223 -0.327 0.000 2.506 150 L HA 0.026 4.365 4.340 -0.001 0.000 0.281 150 L C 1.104 177.816 176.870 -0.263 0.000 1.228 150 L CA -0.220 54.405 54.840 -0.359 0.000 0.850 150 L CB 0.239 41.904 42.059 -0.658 0.000 1.110 150 L HN 0.250 nan 8.230 nan 0.000 0.496 151 S N 0.476 116.064 115.700 -0.187 0.000 2.576 151 S HA -0.009 4.461 4.470 -0.001 0.000 0.272 151 S C 0.674 175.177 174.600 -0.162 0.000 1.352 151 S CA -0.632 57.485 58.200 -0.139 0.000 1.021 151 S CB 0.882 64.027 63.200 -0.091 0.000 0.887 151 S HN 0.600 nan 8.310 nan 0.000 0.542 152 D N 1.417 121.747 120.400 -0.117 0.000 2.149 152 D HA -0.107 4.532 4.640 -0.001 0.000 0.198 152 D C 2.280 178.524 176.300 -0.093 0.000 0.990 152 D CA 1.955 55.893 54.000 -0.105 0.000 0.839 152 D CB -0.663 40.096 40.800 -0.068 0.000 0.948 152 D HN 0.746 nan 8.370 nan 0.000 0.460 153 S N -0.161 115.494 115.700 -0.075 0.000 2.406 153 S HA -0.105 4.365 4.470 -0.001 0.000 0.228 153 S C 1.905 176.467 174.600 -0.062 0.000 1.020 153 S CA 0.853 59.019 58.200 -0.057 0.000 0.965 153 S CB -0.082 63.094 63.200 -0.040 0.000 0.798 153 S HN 0.257 nan 8.310 nan 0.000 0.488 154 E N 1.506 121.657 120.200 -0.082 0.000 2.072 154 E HA -0.097 4.252 4.350 -0.001 0.000 0.190 154 E C 2.116 178.659 176.600 -0.095 0.000 0.982 154 E CA 0.900 57.261 56.400 -0.065 0.000 0.803 154 E CB -0.107 29.547 29.700 -0.078 0.000 0.755 154 E HN 0.618 nan 8.360 nan 0.000 0.453 155 K N 0.680 120.942 120.400 -0.230 0.000 2.148 155 K HA -0.214 4.105 4.320 -0.001 0.000 0.204 155 K C 2.047 178.613 176.600 -0.056 0.000 1.050 155 K CA 1.495 57.602 56.287 -0.300 0.000 0.942 155 K CB 0.010 32.225 32.500 -0.475 0.000 0.724 155 K HN 0.052 nan 8.250 nan 0.000 0.446 156 E N 0.472 120.641 120.200 -0.052 0.000 2.085 156 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 156 E C 1.909 178.490 176.600 -0.033 0.000 0.994 156 E CA 1.184 57.572 56.400 -0.019 0.000 0.801 156 E CB -0.141 29.540 29.700 -0.033 0.000 0.743 156 E HN 0.254 nan 8.360 nan 0.000 0.453 157 L N -0.170 121.014 121.223 -0.065 0.000 2.017 157 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 157 L C 2.007 178.721 176.870 -0.260 0.000 1.073 157 L CA 1.811 56.529 54.840 -0.203 0.000 0.745 157 L CB -0.817 41.145 42.059 -0.162 0.000 0.894 157 L HN 0.263 nan 8.230 nan 0.000 0.432 158 Y N -0.420 119.835 120.300 -0.075 0.000 2.207 158 Y HA -0.243 4.306 4.550 -0.001 0.000 0.287 158 Y C 2.433 178.416 175.900 0.138 0.000 1.156 158 Y CA 2.113 60.276 58.100 0.105 0.000 1.182 158 Y CB -0.145 38.480 38.460 0.274 0.000 0.979 158 Y HN 0.189 nan 8.280 nan 0.000 0.521 159 I N -0.742 119.982 120.570 0.257 0.000 2.286 159 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 159 I C 2.391 178.567 176.117 0.098 0.000 1.104 159 I CA 1.345 62.766 61.300 0.201 0.000 1.397 159 I CB -0.312 37.798 38.000 0.184 0.000 1.072 159 I HN 0.181 nan 8.210 nan 0.000 0.417 160 Q N 0.826 120.634 119.800 0.014 0.000 2.084 160 Q HA -0.238 4.102 4.340 -0.001 0.000 0.202 160 Q C 1.991 178.024 176.000 0.055 0.000 0.978 160 Q CA 1.911 57.713 55.803 -0.001 0.000 0.844 160 Q CB -0.383 28.318 28.738 -0.061 0.000 0.898 160 Q HN 0.566 nan 8.270 nan 0.000 0.426 161 H N -0.977 118.086 119.070 -0.011 0.000 2.353 161 H HA -0.042 4.514 4.556 -0.000 0.000 0.300 161 H C 1.827 177.139 175.328 -0.028 0.000 1.090 161 H CA 0.693 56.711 56.048 -0.051 0.000 1.327 161 H CB 0.070 29.748 29.762 -0.140 0.000 1.383 161 H HN 0.462 nan 8.280 nan 0.000 0.508 162 A N 1.267 124.170 122.820 0.139 0.000 1.898 162 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 162 A C 2.174 179.793 177.584 0.058 0.000 1.181 162 A CA 1.576 53.669 52.037 0.092 0.000 0.620 162 A CB -0.410 18.666 19.000 0.126 0.000 0.819 162 A HN 0.322 nan 8.150 nan 0.000 0.442 163 K N -0.043 120.398 120.400 0.068 0.000 2.063 163 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 163 K C 1.867 178.480 176.600 0.021 0.000 1.048 163 K CA 1.815 58.130 56.287 0.047 0.000 0.928 163 K CB -0.200 32.335 32.500 0.059 0.000 0.713 163 K HN 0.642 nan 8.250 nan 0.000 0.442 164 E N 0.338 120.562 120.200 0.039 0.000 2.077 164 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 164 E C 1.734 178.331 176.600 -0.006 0.000 0.989 164 E CA 1.375 57.789 56.400 0.024 0.000 0.800 164 E CB -0.026 29.702 29.700 0.046 0.000 0.746 164 E HN 0.366 nan 8.360 nan 0.000 0.452 165 D N 0.648 121.043 120.400 -0.009 0.000 2.144 165 D HA -0.128 4.512 4.640 -0.001 0.000 0.200 165 D C 1.691 177.961 176.300 -0.049 0.000 0.978 165 D CA 0.940 54.923 54.000 -0.027 0.000 0.833 165 D CB -0.085 40.696 40.800 -0.032 0.000 0.961 165 D HN 0.249 nan 8.370 nan 0.000 0.470 166 E N -0.118 120.031 120.200 -0.086 0.000 2.106 166 E HA -0.093 4.256 4.350 -0.001 0.000 0.192 166 E C 1.996 178.298 176.600 -0.497 0.000 0.984 166 E CA 1.112 57.385 56.400 -0.212 0.000 0.806 166 E CB 0.017 29.625 29.700 -0.154 0.000 0.750 166 E HN 0.150 nan 8.360 nan 0.000 0.458 167 T N 0.867 115.264 114.554 -0.262 0.000 2.746 167 T HA -0.201 4.149 4.350 -0.001 0.000 0.267 167 T C 1.816 176.477 174.700 -0.066 0.000 1.039 167 T CA 1.400 63.413 62.100 -0.146 0.000 1.142 167 T CB -0.176 68.688 68.868 -0.007 0.000 0.866 167 T HN 0.157 nan 8.240 nan 0.000 0.444 168 R N -0.256 120.224 120.500 -0.033 0.000 2.073 168 R HA -0.165 4.175 4.340 -0.001 0.000 0.234 168 R C 2.348 178.676 176.300 0.046 0.000 1.134 168 R CA 1.507 57.615 56.100 0.012 0.000 0.952 168 R CB -0.575 29.733 30.300 0.013 0.000 0.850 168 R HN 0.465 nan 8.270 nan 0.000 0.433 169 Y N 1.118 121.353 120.300 -0.109 0.000 2.165 169 Y HA -0.267 4.282 4.550 -0.001 0.000 0.286 169 Y C 1.821 177.742 175.900 0.034 0.000 1.155 169 Y CA 2.246 60.304 58.100 -0.070 0.000 1.164 169 Y CB -0.596 37.801 38.460 -0.106 0.000 0.978 169 Y HN 0.296 nan 8.280 nan 0.000 0.513 170 H N -0.795 118.212 119.070 -0.105 0.000 2.319 170 H HA -0.174 4.381 4.556 -0.001 0.000 0.299 170 H C 1.910 177.163 175.328 -0.125 0.000 1.092 170 H CA 0.900 56.840 56.048 -0.181 0.000 1.302 170 H CB -0.058 29.673 29.762 -0.052 0.000 1.373 170 H HN 0.341 nan 8.280 nan 0.000 0.497 171 N N 0.943 119.686 118.700 0.072 0.000 2.120 171 N HA -0.141 4.599 4.740 -0.001 0.000 0.188 171 N C 1.718 177.243 175.510 0.026 0.000 1.024 171 N CA 1.169 54.245 53.050 0.044 0.000 0.852 171 N CB -0.250 38.263 38.487 0.043 0.000 1.003 171 N HN 0.547 nan 8.380 nan 0.000 0.424 172 E N 0.120 120.327 120.200 0.012 0.000 2.110 172 E HA -0.068 4.281 4.350 -0.001 0.000 0.193 172 E C 1.776 178.392 176.600 0.027 0.000 0.988 172 E CA 0.757 57.173 56.400 0.026 0.000 0.804 172 E CB -0.028 29.690 29.700 0.030 0.000 0.745 172 E HN 0.245 nan 8.360 nan 0.000 0.458 173 M N 0.510 120.052 119.600 -0.095 0.000 2.296 173 M HA -0.109 4.371 4.480 -0.001 0.000 0.265 173 M C 1.697 178.031 176.300 0.057 0.000 1.064 173 M CA 1.427 56.683 55.300 -0.074 0.000 1.109 173 M CB -0.411 32.005 32.600 -0.307 0.000 1.396 173 M HN -0.006 nan 8.290 nan 0.000 0.430 174 K N -0.222 120.196 120.400 0.031 0.000 2.243 174 K HA 0.010 4.330 4.320 -0.001 0.000 0.201 174 K C 1.818 178.455 176.600 0.062 0.000 1.051 174 K CA 1.311 57.622 56.287 0.040 0.000 0.970 174 K CB 0.085 32.596 32.500 0.018 0.000 0.755 174 K HN 0.324 nan 8.250 nan 0.000 0.465 175 S N -0.529 115.222 115.700 0.085 0.000 2.540 175 S HA 0.027 4.497 4.470 -0.001 0.000 0.218 175 S C -0.003 174.683 174.600 0.143 0.000 0.977 175 S CA -0.822 57.429 58.200 0.085 0.000 0.918 175 S CB -0.248 62.992 63.200 0.067 0.000 0.806 175 S HN 0.308 nan 8.310 nan 0.000 0.496 176 W N 3.023 124.314 121.300 -0.015 0.000 2.210 176 W HA 0.597 5.257 4.660 -0.001 0.000 0.330 176 W C 0.090 176.605 176.519 -0.005 0.000 1.334 176 W CA -0.585 56.756 57.345 -0.007 0.000 1.227 176 W CB 0.237 29.693 29.460 -0.007 0.000 1.178 176 W HN 0.294 nan 8.180 nan 0.000 0.560 177 A N 0.000 122.581 122.820 -0.398 0.000 2.254 177 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 177 A CA 0.000 51.714 52.037 -0.538 0.000 0.836 177 A CB 0.000 18.871 19.000 -0.215 0.000 0.831 177 A HN 0.000 nan 8.150 nan 0.000 0.486