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 3htu_1_G DATA FIRST_RESID 102 DATA SEQUENCE RRPEEWGKLI YQWVSRSGQN NSVFTLYELT NGEDTEDEEF HGLDEATLLR DATA SEQUENCE ALQALQQEHK AEIITVSDGR GVKFF 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 102 R HA 0.000 nan 4.340 nan 0.000 0.000 102 R C 0.000 176.301 176.300 0.001 0.000 0.000 102 R CA 0.000 56.038 56.100 -0.103 0.000 0.000 102 R CB 0.000 30.046 30.300 -0.423 0.000 0.000 103 R N 4.387 124.866 120.500 -0.035 0.000 2.827 103 R HA 0.202 4.542 4.340 0.000 0.000 0.269 103 R C -1.719 174.649 176.300 0.112 0.000 1.048 103 R CA -0.979 55.142 56.100 0.035 0.000 1.173 103 R CB 0.325 30.626 30.300 0.002 0.000 1.070 103 R HN 0.267 nan 8.270 nan 0.000 0.498 104 P HA -0.265 nan 4.420 nan 0.000 0.214 104 P C 0.978 178.367 177.300 0.148 0.000 1.163 104 P CA 1.977 65.180 63.100 0.172 0.000 0.889 104 P CB -0.097 31.660 31.700 0.096 0.000 0.790 105 E N -0.460 119.784 120.200 0.073 0.000 2.268 105 E HA -0.173 4.177 4.350 0.000 0.000 0.195 105 E C 2.073 178.695 176.600 0.036 0.000 0.995 105 E CA 0.641 57.070 56.400 0.050 0.000 0.836 105 E CB -0.568 29.144 29.700 0.020 0.000 0.763 105 E HN 0.134 nan 8.360 nan 0.000 0.491 106 E N 0.683 120.873 120.200 -0.017 0.000 2.072 106 E HA -0.114 4.236 4.350 0.000 0.000 0.190 106 E C 1.506 178.051 176.600 -0.092 0.000 0.982 106 E CA 0.888 57.226 56.400 -0.103 0.000 0.803 106 E CB -0.246 29.320 29.700 -0.223 0.000 0.755 106 E HN 0.490 nan 8.360 nan 0.000 0.453 107 W N 0.691 122.008 121.300 0.028 0.000 2.338 107 W HA -0.131 4.529 4.660 0.000 0.000 0.304 107 W C 2.341 178.865 176.519 0.008 0.000 1.212 107 W CA 0.945 58.306 57.345 0.026 0.000 1.264 107 W CB -0.567 28.899 29.460 0.010 0.000 1.142 107 W HN 0.184 nan 8.180 nan 0.000 0.512 108 G N 0.728 109.670 108.800 0.237 0.000 2.459 108 G HA2 -0.382 3.578 3.960 0.000 0.000 0.217 108 G HA3 -0.382 3.578 3.960 0.000 0.000 0.217 108 G C 1.366 176.361 174.900 0.157 0.000 1.183 108 G CA 1.659 46.854 45.100 0.157 0.000 0.776 108 G HN 0.143 nan 8.290 nan 0.000 0.552 109 K N 0.320 120.796 120.400 0.126 0.000 2.044 109 K HA -0.036 4.284 4.320 0.000 0.000 0.210 109 K C 2.296 178.999 176.600 0.171 0.000 1.049 109 K CA 1.097 57.467 56.287 0.138 0.000 0.927 109 K CB -0.645 31.902 32.500 0.078 0.000 0.713 109 K HN 0.243 nan 8.250 nan 0.000 0.443 110 L N 0.577 121.901 121.223 0.169 0.000 2.109 110 L HA -0.026 4.314 4.340 0.000 0.000 0.207 110 L C 2.429 179.445 176.870 0.243 0.000 1.086 110 L CA 1.381 56.357 54.840 0.227 0.000 0.760 110 L CB -0.849 41.380 42.059 0.283 0.000 0.910 110 L HN 0.248 nan 8.230 nan 0.000 0.437 111 I N -1.200 119.428 120.570 0.096 0.000 2.118 111 I HA -0.403 3.767 4.170 0.000 0.000 0.241 111 I C 2.575 178.644 176.117 -0.080 0.000 1.070 111 I CA 1.609 62.781 61.300 -0.214 0.000 1.327 111 I CB -0.545 37.303 38.000 -0.255 0.000 1.034 111 I HN 0.133 nan 8.210 nan 0.000 0.405 112 Y N 1.225 121.472 120.300 -0.089 0.000 2.224 112 Y HA -0.292 4.258 4.550 0.000 0.000 0.289 112 Y C 2.713 178.571 175.900 -0.069 0.000 1.146 112 Y CA 1.686 59.723 58.100 -0.106 0.000 1.182 112 Y CB -0.352 38.122 38.460 0.022 0.000 0.983 112 Y HN 0.180 nan 8.280 nan 0.000 0.524 113 Q N -0.904 118.901 119.800 0.007 0.000 2.084 113 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 113 Q C 2.187 178.163 176.000 -0.039 0.000 0.978 113 Q CA 2.072 57.856 55.803 -0.032 0.000 0.844 113 Q CB -0.820 27.966 28.738 0.080 0.000 0.898 113 Q HN 0.726 nan 8.270 nan 0.000 0.426 114 W N 0.574 121.816 121.300 -0.096 0.000 2.355 114 W HA -0.197 4.463 4.660 0.000 0.000 0.309 114 W C 1.912 178.321 176.519 -0.183 0.000 1.206 114 W CA 1.658 58.969 57.345 -0.057 0.000 1.284 114 W CB -0.494 29.052 29.460 0.142 0.000 1.145 114 W HN -0.097 nan 8.180 nan 0.000 0.502 115 V N 0.649 120.309 119.914 -0.424 0.000 2.261 115 V HA -0.353 3.767 4.120 0.000 0.000 0.246 115 V C 2.442 178.191 176.094 -0.576 0.000 1.047 115 V CA 2.434 64.297 62.300 -0.728 0.000 1.015 115 V CB -1.351 29.941 31.823 -0.885 0.000 0.642 115 V HN 0.209 nan 8.190 nan 0.000 0.446 116 S N 0.339 115.714 115.700 -0.542 0.000 2.368 116 S HA -0.230 4.240 4.470 0.000 0.000 0.225 116 S C 1.998 176.422 174.600 -0.292 0.000 1.030 116 S CA 1.920 59.865 58.200 -0.426 0.000 0.999 116 S CB -0.414 62.489 63.200 -0.495 0.000 0.844 116 S HN 0.764 nan 8.310 nan 0.000 0.459 117 R N 0.744 121.077 120.500 -0.278 0.000 2.148 117 R HA 0.177 4.517 4.340 0.000 0.000 0.227 117 R C 2.078 178.248 176.300 -0.217 0.000 1.103 117 R CA 1.493 57.474 56.100 -0.198 0.000 0.983 117 R CB -0.509 29.710 30.300 -0.136 0.000 0.874 117 R HN 0.194 nan 8.270 nan 0.000 0.451 118 S N -0.114 115.387 115.700 -0.332 0.000 2.562 118 S HA 0.157 4.627 4.470 0.000 0.000 0.221 118 S C 0.883 175.357 174.600 -0.211 0.000 0.975 118 S CA 0.575 58.593 58.200 -0.304 0.000 0.918 118 S CB -0.100 62.803 63.200 -0.495 0.000 0.772 118 S HN 0.770 nan 8.310 nan 0.000 0.531 119 G N 1.436 110.119 108.800 -0.194 0.000 2.291 119 G HA2 -0.208 3.752 3.960 0.000 0.000 0.271 119 G HA3 -0.208 3.752 3.960 0.000 0.000 0.271 119 G C -0.021 174.810 174.900 -0.115 0.000 1.099 119 G CA 0.172 45.195 45.100 -0.127 0.000 0.919 119 G HN 0.564 nan 8.290 nan 0.000 0.496 120 Q N -0.764 118.949 119.800 -0.146 0.000 2.165 120 Q HA 0.211 4.551 4.340 0.000 0.000 0.245 120 Q C 1.649 177.645 176.000 -0.005 0.000 0.841 120 Q CA -0.528 55.237 55.803 -0.062 0.000 1.078 120 Q CB 0.145 28.863 28.738 -0.034 0.000 1.169 120 Q HN 0.425 nan 8.270 nan 0.000 0.475 121 N N 0.621 119.299 118.700 -0.037 0.000 2.585 121 N HA -0.078 4.662 4.740 0.000 0.000 0.188 121 N C -0.067 175.468 175.510 0.042 0.000 1.102 121 N CA 0.941 53.992 53.050 0.002 0.000 0.920 121 N CB 0.249 38.738 38.487 0.003 0.000 0.963 121 N HN 0.276 nan 8.380 nan 0.000 0.447 122 N N -1.053 117.659 118.700 0.020 0.000 2.387 122 N HA 0.129 4.869 4.740 0.000 0.000 0.259 122 N C -1.211 174.278 175.510 -0.036 0.000 1.369 122 N CA -0.132 52.893 53.050 -0.042 0.000 0.867 122 N CB 0.887 39.389 38.487 0.025 0.000 1.341 122 N HN -0.157 nan 8.380 nan 0.000 0.495 123 S N 0.027 115.758 115.700 0.053 0.000 2.586 123 S HA 0.419 4.889 4.470 0.000 0.000 0.274 123 S C 0.199 174.801 174.600 0.004 0.000 1.281 123 S CA -0.576 57.608 58.200 -0.026 0.000 1.035 123 S CB 1.674 64.818 63.200 -0.094 0.000 0.962 123 S HN -0.094 nan 8.310 nan 0.000 0.512 124 V N 3.531 123.322 119.914 -0.203 0.000 2.439 124 V HA 0.535 4.655 4.120 0.000 0.000 0.282 124 V C -0.860 175.067 176.094 -0.278 0.000 1.039 124 V CA -0.330 61.902 62.300 -0.114 0.000 0.913 124 V CB 0.341 32.112 31.823 -0.087 0.000 0.983 124 V HN 0.712 nan 8.190 nan 0.000 0.460 125 F N 1.339 121.349 119.950 0.100 0.000 2.576 125 F HA 0.573 5.100 4.527 -0.000 0.000 0.313 125 F C 0.611 176.465 175.800 0.091 0.000 1.078 125 F CA -0.765 57.324 58.000 0.149 0.000 0.921 125 F CB 2.117 41.285 39.000 0.281 0.000 1.232 125 F HN 0.534 nan 8.300 nan 0.000 0.459 126 T N 0.217 114.937 114.554 0.276 0.000 2.904 126 T HA 0.316 4.666 4.350 0.000 0.000 0.290 126 T C 1.210 176.032 174.700 0.203 0.000 1.018 126 T CA -0.762 61.455 62.100 0.195 0.000 1.075 126 T CB 0.802 69.779 68.868 0.181 0.000 0.986 126 T HN 0.570 nan 8.240 nan 0.000 0.523 127 L N 0.925 122.229 121.223 0.134 0.000 2.042 127 L HA -0.086 4.254 4.340 0.000 0.000 0.210 127 L C 2.363 179.285 176.870 0.086 0.000 1.076 127 L CA 1.891 56.782 54.840 0.084 0.000 0.749 127 L CB -0.909 41.178 42.059 0.046 0.000 0.893 127 L HN 0.828 nan 8.230 nan 0.000 0.432 128 Y N 1.727 122.038 120.300 0.018 0.000 2.128 128 Y HA -0.323 4.227 4.550 -0.000 0.000 0.284 128 Y C 2.723 178.639 175.900 0.026 0.000 1.154 128 Y CA 2.228 60.330 58.100 0.004 0.000 1.149 128 Y CB -0.204 38.261 38.460 0.008 0.000 0.976 128 Y HN 0.385 nan 8.280 nan 0.000 0.505 129 E N -0.085 120.217 120.200 0.170 0.000 2.204 129 E HA -0.206 4.144 4.350 0.000 0.000 0.195 129 E C 1.974 178.604 176.600 0.050 0.000 0.990 129 E CA 1.547 58.023 56.400 0.125 0.000 0.821 129 E CB -0.676 29.183 29.700 0.266 0.000 0.750 129 E HN 0.595 nan 8.360 nan 0.000 0.477 130 L N 1.225 122.469 121.223 0.036 0.000 2.046 130 L HA -0.122 4.218 4.340 0.000 0.000 0.208 130 L C 2.693 179.535 176.870 -0.046 0.000 1.077 130 L CA 1.950 56.757 54.840 -0.055 0.000 0.747 130 L CB -0.508 41.466 42.059 -0.142 0.000 0.896 130 L HN 0.415 nan 8.230 nan 0.000 0.432 131 T N -5.756 108.693 114.554 -0.174 0.000 3.040 131 T HA 0.125 4.475 4.350 0.000 0.000 0.250 131 T C 1.217 175.570 174.700 -0.578 0.000 1.058 131 T CA 0.023 61.952 62.100 -0.284 0.000 0.988 131 T CB 0.168 68.857 68.868 -0.298 0.000 0.993 131 T HN 0.204 nan 8.240 nan 0.000 0.519 132 N N 0.208 118.577 118.700 -0.551 0.000 2.011 132 N HA 0.193 4.933 4.740 0.000 0.000 0.228 132 N C 0.784 176.110 175.510 -0.306 0.000 1.378 132 N CA -0.001 52.646 53.050 -0.671 0.000 0.852 132 N CB 1.361 39.034 38.487 -1.358 0.000 1.111 132 N HN 0.475 nan 8.380 nan 0.000 0.497 133 G N 1.194 109.910 108.800 -0.141 0.000 2.599 133 G HA2 0.121 4.081 3.960 0.000 0.000 0.264 133 G HA3 0.121 4.081 3.960 0.000 0.000 0.264 133 G C 0.846 175.790 174.900 0.074 0.000 1.200 133 G CA -0.183 44.938 45.100 0.035 0.000 0.896 133 G HN 0.244 nan 8.290 nan 0.000 0.536 134 E N -0.713 119.539 120.200 0.086 0.000 2.502 134 E HA -0.017 4.333 4.350 0.000 0.000 0.194 134 E C 0.440 177.071 176.600 0.053 0.000 1.062 134 E CA 0.429 56.862 56.400 0.055 0.000 0.867 134 E CB 0.314 30.049 29.700 0.058 0.000 0.888 134 E HN 0.369 nan 8.360 nan 0.000 0.510 135 D N 1.516 121.975 120.400 0.098 0.000 2.327 135 D HA -0.044 4.596 4.640 0.000 0.000 0.205 135 D C 1.494 177.846 176.300 0.086 0.000 0.989 135 D CA 1.409 55.498 54.000 0.149 0.000 0.873 135 D CB 0.383 41.356 40.800 0.289 0.000 0.955 135 D HN 0.272 nan 8.370 nan 0.000 0.515 136 T N -2.846 111.687 114.554 -0.035 0.000 3.092 136 T HA 0.211 4.561 4.350 0.000 0.000 0.258 136 T C 1.313 175.839 174.700 -0.290 0.000 1.031 136 T CA -0.291 61.651 62.100 -0.262 0.000 0.925 136 T CB 0.199 68.868 68.868 -0.332 0.000 1.036 136 T HN -0.000 nan 8.240 nan 0.000 0.544 137 E N 1.974 122.012 120.200 -0.270 0.000 2.114 137 E HA -0.168 4.182 4.350 0.000 0.000 0.199 137 E C 0.778 177.061 176.600 -0.529 0.000 1.008 137 E CA 1.435 57.494 56.400 -0.568 0.000 0.810 137 E CB -0.077 29.411 29.700 -0.354 0.000 0.739 137 E HN 0.588 nan 8.360 nan 0.000 0.456 138 D N 0.476 120.687 120.400 -0.315 0.000 2.358 138 D HA 0.075 4.715 4.640 0.000 0.000 0.224 138 D C 0.013 176.154 176.300 -0.264 0.000 1.123 138 D CA 0.186 54.041 54.000 -0.240 0.000 0.833 138 D CB 0.193 40.906 40.800 -0.145 0.000 0.946 138 D HN 0.019 nan 8.370 nan 0.000 0.505 139 E N 0.581 120.530 120.200 -0.418 0.000 2.345 139 E HA 0.105 4.455 4.350 0.000 0.000 0.259 139 E C 1.062 177.345 176.600 -0.528 0.000 1.117 139 E CA -0.192 55.820 56.400 -0.646 0.000 0.913 139 E CB 1.132 30.023 29.700 -1.347 0.000 1.057 139 E HN -0.020 nan 8.360 nan 0.000 0.432 140 E N 0.589 120.505 120.200 -0.473 0.000 2.230 140 E HA -0.092 4.258 4.350 0.000 0.000 0.192 140 E C 1.096 177.702 176.600 0.009 0.000 0.987 140 E CA 0.414 56.748 56.400 -0.111 0.000 0.841 140 E CB -0.005 29.741 29.700 0.076 0.000 0.783 140 E HN 0.521 nan 8.360 nan 0.000 0.481 141 F N -1.088 118.875 119.950 0.021 0.000 2.789 141 F HA 0.197 4.724 4.527 0.000 0.000 0.300 141 F C 1.017 176.632 175.800 -0.307 0.000 1.132 141 F CA -0.232 57.621 58.000 -0.245 0.000 1.404 141 F CB -0.813 38.038 39.000 -0.250 0.000 1.114 141 F HN -0.098 nan 8.300 nan 0.000 0.584 142 H N 1.844 120.695 119.070 -0.365 0.000 3.070 142 H HA 0.271 4.827 4.556 0.000 0.000 0.313 142 H C 1.375 176.584 175.328 -0.199 0.000 0.997 142 H CA 1.302 57.191 56.048 -0.264 0.000 1.438 142 H CB 0.519 30.100 29.762 -0.301 0.000 1.455 142 H HN 0.616 nan 8.280 nan 0.000 0.575 143 G N 4.700 113.148 108.800 -0.587 0.000 2.194 143 G HA2 -0.240 3.720 3.960 0.000 0.000 0.236 143 G HA3 -0.240 3.720 3.960 0.000 0.000 0.236 143 G C 0.391 175.117 174.900 -0.290 0.000 0.987 143 G CA 0.020 44.892 45.100 -0.381 0.000 0.635 143 G HN 0.612 nan 8.290 nan 0.000 0.520 144 L N 2.759 123.772 121.223 -0.349 0.000 2.525 144 L HA 0.242 4.582 4.340 0.000 0.000 0.278 144 L C 0.650 177.353 176.870 -0.277 0.000 1.218 144 L CA 0.780 55.382 54.840 -0.398 0.000 0.878 144 L CB 0.233 41.921 42.059 -0.618 0.000 1.127 144 L HN 0.570 nan 8.230 nan 0.000 0.492 145 D N 3.288 123.561 120.400 -0.211 0.000 2.372 145 D HA -0.071 4.569 4.640 0.000 0.000 0.243 145 D C 0.493 176.719 176.300 -0.124 0.000 1.121 145 D CA -0.417 53.503 54.000 -0.134 0.000 0.898 145 D CB 1.115 41.865 40.800 -0.084 0.000 1.202 145 D HN 0.648 nan 8.370 nan 0.000 0.428 146 E N 1.159 121.311 120.200 -0.079 0.000 2.209 146 E HA -0.203 4.147 4.350 0.000 0.000 0.196 146 E C 1.885 178.457 176.600 -0.048 0.000 0.993 146 E CA 1.145 57.511 56.400 -0.057 0.000 0.819 146 E CB -0.048 29.642 29.700 -0.017 0.000 0.745 146 E HN 0.632 nan 8.360 nan 0.000 0.477 147 A N 0.144 122.939 122.820 -0.041 0.000 1.855 147 A HA -0.152 4.168 4.320 0.000 0.000 0.215 147 A C 2.368 179.937 177.584 -0.026 0.000 1.191 147 A CA 1.935 53.957 52.037 -0.025 0.000 0.613 147 A CB -0.894 18.097 19.000 -0.015 0.000 0.829 147 A HN 0.312 nan 8.150 nan 0.000 0.442 148 T N 0.281 114.811 114.554 -0.040 0.000 2.746 148 T HA -0.138 4.213 4.350 0.000 0.000 0.267 148 T C 1.849 176.517 174.700 -0.052 0.000 1.039 148 T CA 1.477 63.560 62.100 -0.027 0.000 1.142 148 T CB -0.421 68.422 68.868 -0.042 0.000 0.866 148 T HN 0.314 nan 8.240 nan 0.000 0.444 149 L N 0.994 122.149 121.223 -0.114 0.000 2.017 149 L HA 0.048 4.388 4.340 0.000 0.000 0.208 149 L C 2.226 179.066 176.870 -0.050 0.000 1.073 149 L CA 1.499 56.268 54.840 -0.118 0.000 0.745 149 L CB -0.765 41.202 42.059 -0.153 0.000 0.894 149 L HN 0.222 nan 8.230 nan 0.000 0.432 150 L N -0.887 120.314 121.223 -0.036 0.000 2.043 150 L HA -0.246 4.094 4.340 0.000 0.000 0.212 150 L C 2.829 179.696 176.870 -0.005 0.000 1.075 150 L CA 1.298 56.127 54.840 -0.018 0.000 0.752 150 L CB -0.406 41.645 42.059 -0.014 0.000 0.891 150 L HN 0.351 nan 8.230 nan 0.000 0.432 151 R N -0.324 120.179 120.500 0.004 0.000 2.075 151 R HA -0.097 4.244 4.340 0.000 0.000 0.232 151 R C 2.197 178.518 176.300 0.034 0.000 1.126 151 R CA 1.383 57.495 56.100 0.019 0.000 0.963 151 R CB -1.006 29.312 30.300 0.030 0.000 0.858 151 R HN 0.424 nan 8.270 nan 0.000 0.435 152 A N 1.179 124.031 122.820 0.054 0.000 1.917 152 A HA -0.169 4.151 4.320 0.000 0.000 0.219 152 A C 2.122 179.742 177.584 0.060 0.000 1.182 152 A CA 1.301 53.389 52.037 0.084 0.000 0.633 152 A CB -0.482 18.593 19.000 0.125 0.000 0.819 152 A HN 0.120 nan 8.150 nan 0.000 0.448 153 L N -0.213 121.030 121.223 0.034 0.000 2.056 153 L HA -0.175 4.165 4.340 0.000 0.000 0.207 153 L C 2.660 179.531 176.870 0.001 0.000 1.078 153 L CA 1.906 56.759 54.840 0.022 0.000 0.749 153 L CB -1.296 40.755 42.059 -0.014 0.000 0.901 153 L HN 0.499 nan 8.230 nan 0.000 0.433 154 Q N -1.193 118.605 119.800 -0.004 0.000 2.124 154 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 154 Q C 2.283 178.269 176.000 -0.023 0.000 0.977 154 Q CA 1.552 57.345 55.803 -0.016 0.000 0.850 154 Q CB -0.227 28.504 28.738 -0.012 0.000 0.901 154 Q HN 0.558 nan 8.270 nan 0.000 0.429 155 A N 0.650 123.466 122.820 -0.007 0.000 1.902 155 A HA -0.171 4.149 4.320 0.000 0.000 0.217 155 A C 1.966 179.530 177.584 -0.034 0.000 1.181 155 A CA 1.043 53.071 52.037 -0.015 0.000 0.623 155 A CB -0.429 18.576 19.000 0.009 0.000 0.818 155 A HN 0.224 nan 8.150 nan 0.000 0.443 156 L N -0.178 121.037 121.223 -0.014 0.000 2.046 156 L HA -0.196 4.144 4.340 0.000 0.000 0.208 156 L C 2.634 179.471 176.870 -0.055 0.000 1.077 156 L CA 2.301 57.121 54.840 -0.033 0.000 0.747 156 L CB -1.238 40.852 42.059 0.051 0.000 0.896 156 L HN 0.654 nan 8.230 nan 0.000 0.432 157 Q N -1.242 118.530 119.800 -0.047 0.000 2.135 157 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 157 Q C 2.058 177.936 176.000 -0.203 0.000 0.981 157 Q CA 1.370 57.127 55.803 -0.076 0.000 0.856 157 Q CB 0.114 28.821 28.738 -0.051 0.000 0.902 157 Q HN 0.461 nan 8.270 nan 0.000 0.425 158 Q N 0.495 120.187 119.800 -0.180 0.000 2.170 158 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 158 Q C 1.014 176.829 176.000 -0.308 0.000 0.976 158 Q CA 1.336 56.994 55.803 -0.240 0.000 0.858 158 Q CB 0.036 28.698 28.738 -0.127 0.000 0.907 158 Q HN 0.589 nan 8.270 nan 0.000 0.433 159 E N -0.123 119.958 120.200 -0.198 0.000 2.445 159 E HA -0.023 4.327 4.350 0.000 0.000 0.189 159 E C -0.504 176.064 176.600 -0.053 0.000 1.069 159 E CA -0.195 56.132 56.400 -0.121 0.000 0.871 159 E CB 0.045 29.686 29.700 -0.099 0.000 0.991 159 E HN 0.334 nan 8.360 nan 0.000 0.481 160 H N -0.605 118.450 119.070 -0.026 0.000 2.861 160 H HA -0.168 4.388 4.556 0.000 0.000 0.289 160 H C 0.634 175.991 175.328 0.049 0.000 1.176 160 H CA 1.045 57.084 56.048 -0.015 0.000 1.146 160 H CB -1.366 28.369 29.762 -0.045 0.000 1.330 160 H HN 0.282 nan 8.280 nan 0.000 0.379 161 K N -0.446 120.011 120.400 0.096 0.000 2.353 161 K HA 0.511 4.831 4.320 0.000 0.000 0.195 161 K C 0.770 177.574 176.600 0.342 0.000 1.031 161 K CA 0.746 57.097 56.287 0.107 0.000 1.079 161 K CB 1.169 33.414 32.500 -0.425 0.000 0.857 161 K HN 0.300 nan 8.250 nan 0.000 0.535 162 A N 1.179 124.165 122.820 0.277 0.000 2.609 162 A HA 0.478 4.798 4.320 0.000 0.000 0.291 162 A C -1.782 175.924 177.584 0.203 0.000 1.096 162 A CA -0.628 51.505 52.037 0.161 0.000 0.684 162 A CB 1.602 20.543 19.000 -0.098 0.000 1.282 162 A HN 0.065 nan 8.150 nan 0.000 0.412 163 E N 1.160 121.454 120.200 0.158 0.000 2.244 163 E HA 0.543 4.893 4.350 0.000 0.000 0.260 163 E C -1.420 175.183 176.600 0.006 0.000 0.884 163 E CA -0.471 56.015 56.400 0.144 0.000 0.777 163 E CB 1.086 30.971 29.700 0.309 0.000 1.197 163 E HN 0.575 nan 8.360 nan 0.000 0.416 164 I N 5.446 126.009 120.570 -0.013 0.000 2.496 164 I HA 0.201 4.371 4.170 0.000 0.000 0.285 164 I C 0.034 176.148 176.117 -0.004 0.000 1.080 164 I CA -0.066 61.216 61.300 -0.031 0.000 1.404 164 I CB 0.631 38.614 38.000 -0.028 0.000 1.403 164 I HN 0.436 nan 8.210 nan 0.000 0.539 165 I N 5.105 125.671 120.570 -0.007 0.000 2.404 165 I HA 0.239 4.409 4.170 0.000 0.000 0.293 165 I C 0.283 176.403 176.117 0.006 0.000 0.992 165 I CA -0.554 60.749 61.300 0.006 0.000 1.149 165 I CB 1.868 39.873 38.000 0.009 0.000 1.315 165 I HN 0.535 nan 8.210 nan 0.000 0.446 166 T N 4.288 118.846 114.554 0.007 0.000 2.753 166 T HA 0.528 4.878 4.350 0.000 0.000 0.297 166 T C -0.367 174.337 174.700 0.007 0.000 0.981 166 T CA -0.638 61.466 62.100 0.006 0.000 0.956 166 T CB 0.667 69.537 68.868 0.004 0.000 0.936 166 T HN 0.395 nan 8.240 nan 0.000 0.463 167 V N 2.500 122.418 119.914 0.007 0.000 2.304 167 V HA 0.537 4.657 4.120 0.000 0.000 0.278 167 V C 1.092 177.187 176.094 0.002 0.000 1.018 167 V CA -0.270 62.033 62.300 0.005 0.000 0.814 167 V CB -0.549 31.278 31.823 0.007 0.000 1.021 167 V HN 1.175 nan 8.190 nan 0.000 0.440 168 S N 3.876 119.577 115.700 0.001 0.000 4.087 168 S HA -0.419 4.051 4.470 0.000 0.000 0.538 168 S C 0.859 175.457 174.600 -0.003 0.000 0.945 168 S CA 2.052 60.251 58.200 -0.002 0.000 3.411 168 S CB -1.655 61.543 63.200 -0.003 0.000 2.332 168 S HN 1.311 nan 8.310 nan 0.000 0.465 169 D N 3.440 123.836 120.400 -0.006 0.000 2.885 169 D HA 0.487 5.127 4.640 0.000 0.000 0.234 169 D C 0.672 176.966 176.300 -0.009 0.000 1.129 169 D CA 0.602 54.596 54.000 -0.010 0.000 0.991 169 D CB -0.577 40.214 40.800 -0.016 0.000 1.137 169 D HN 1.077 nan 8.370 nan 0.000 0.459 170 G N -0.071 108.728 108.800 -0.002 0.000 2.356 170 G HA2 0.255 4.215 3.960 0.000 0.000 0.288 170 G HA3 0.255 4.215 3.960 0.000 0.000 0.288 170 G C -1.505 173.402 174.900 0.012 0.000 1.302 170 G CA -1.210 43.893 45.100 0.005 0.000 0.887 170 G HN 0.268 nan 8.290 nan 0.000 0.521 171 R N -1.169 119.345 120.500 0.022 0.000 2.795 171 R HA 0.731 5.071 4.340 0.000 0.000 0.275 171 R C 0.095 176.418 176.300 0.037 0.000 0.981 171 R CA -0.005 56.109 56.100 0.022 0.000 0.917 171 R CB 2.309 32.618 30.300 0.016 0.000 1.202 171 R HN 1.123 nan 8.270 nan 0.000 0.469 172 G N 0.082 108.898 108.800 0.027 0.000 2.798 172 G HA2 0.663 4.623 3.960 0.000 0.000 0.286 172 G HA3 0.663 4.623 3.960 0.000 0.000 0.286 172 G C -1.783 173.115 174.900 -0.003 0.000 1.389 172 G CA -0.478 44.646 45.100 0.040 0.000 0.894 172 G HN 0.420 nan 8.290 nan 0.000 0.488 173 V N -0.709 119.195 119.914 -0.017 0.000 3.048 173 V HA 0.765 4.885 4.120 0.000 0.000 0.303 173 V C -1.411 174.556 176.094 -0.210 0.000 1.214 173 V CA -0.957 61.240 62.300 -0.171 0.000 0.984 173 V CB 2.177 33.798 31.823 -0.337 0.000 1.054 173 V HN 0.860 nan 8.190 nan 0.000 0.430 174 K N 4.511 124.733 120.400 -0.297 0.000 2.270 174 K HA 0.644 4.964 4.320 0.000 0.000 0.255 174 K C -1.586 174.608 176.600 -0.678 0.000 0.936 174 K CA -0.493 55.580 56.287 -0.356 0.000 0.809 174 K CB 1.431 33.785 32.500 -0.243 0.000 1.131 174 K HN 0.553 nan 8.250 nan 0.000 0.427 175 F N 3.156 122.908 119.950 -0.330 0.000 2.399 175 F HA 0.493 5.020 4.527 0.000 0.000 0.328 175 F C -0.036 175.381 175.800 -0.637 0.000 1.084 175 F CA -0.417 57.431 58.000 -0.253 0.000 1.053 175 F CB 0.895 39.913 39.000 0.030 0.000 1.209 175 F HN 0.398 nan 8.300 nan 0.000 0.502 176 F N 0.000 120.209 119.950 0.431 0.000 2.286 176 F HA 0.000 4.527 4.527 0.000 0.000 0.279 176 F CA 0.000 58.178 58.000 0.296 0.000 1.383 176 F CB 0.000 39.116 39.000 0.194 0.000 1.145 176 F HN 0.000 nan 8.300 nan 0.000 0.574