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 2dgs_1_A DATA FIRST_RESID 103 DATA SEQUENCE GSSGSSGSKS NKIFVGGIPH NCGETELREY FKKFGVVTEV VMIYDAEKQR DATA SEQUENCE PRGFGFITFE DEQSVDQAVN MHFHDIMGKK VEVKRAEPRD SKSSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 103 G HA3 0.000 3.937 3.960 -0.038 0.000 0.244 103 G C 0.000 174.893 174.900 -0.012 0.000 0.946 103 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 104 S N 0.571 116.263 115.700 -0.013 0.000 2.718 104 S HA 0.325 4.791 4.470 -0.005 0.000 0.300 104 S C -0.276 174.312 174.600 -0.020 0.000 1.117 104 S CA -0.455 57.738 58.200 -0.011 0.000 1.002 104 S CB 1.515 64.712 63.200 -0.006 0.000 1.092 104 S HN -0.016 8.284 8.310 -0.016 0.000 0.542 105 S N 1.869 117.560 115.700 -0.016 0.000 2.532 105 S HA 0.187 4.639 4.470 -0.028 0.000 0.256 105 S C -1.011 173.579 174.600 -0.016 0.000 1.298 105 S CA -0.068 58.120 58.200 -0.020 0.000 1.166 105 S CB -0.623 62.566 63.200 -0.019 0.000 1.022 105 S HN 0.354 8.658 8.310 -0.010 0.000 0.480 106 G N 4.416 113.206 108.800 -0.017 0.000 2.374 106 G HA2 0.049 4.002 3.960 -0.012 0.000 0.298 106 G HA3 0.049 4.003 3.960 -0.009 0.000 0.298 106 G C -2.015 172.878 174.900 -0.011 0.000 2.674 106 G CA 0.529 45.621 45.100 -0.012 0.000 0.775 106 G HN 0.054 8.332 8.290 -0.021 0.000 0.437 107 S N 4.154 119.846 115.700 -0.012 0.000 2.677 107 S HA 0.282 4.749 4.470 -0.006 0.000 0.283 107 S C 0.244 174.839 174.600 -0.007 0.000 1.159 107 S CA -0.663 57.531 58.200 -0.009 0.000 1.001 107 S CB 1.923 65.116 63.200 -0.012 0.000 1.032 107 S HN -0.139 8.163 8.310 -0.014 0.000 0.487 108 S N 3.958 119.656 115.700 -0.003 0.000 2.460 108 S HA -0.007 4.460 4.470 -0.004 0.000 0.226 108 S C 0.960 175.560 174.600 -0.001 0.000 1.057 108 S CA 0.505 58.703 58.200 -0.002 0.000 0.948 108 S CB 0.403 63.602 63.200 -0.001 0.000 0.822 108 S HN 0.282 8.591 8.310 -0.001 0.000 0.512 109 G N 2.877 111.679 108.800 0.003 0.000 2.118 109 G HA2 -0.086 3.877 3.960 0.006 0.000 0.268 109 G HA3 -0.086 3.879 3.960 0.010 0.000 0.268 109 G C 0.061 174.962 174.900 0.003 0.000 1.006 109 G CA 0.067 45.170 45.100 0.006 0.000 1.066 109 G HN -0.281 8.012 8.290 0.004 0.000 0.388 110 S N 3.141 118.842 115.700 0.001 0.000 2.389 110 S HA -0.328 4.139 4.470 -0.004 0.000 0.231 110 S C 0.458 175.057 174.600 -0.001 0.000 1.052 110 S CA 1.825 60.023 58.200 -0.002 0.000 1.053 110 S CB 0.339 63.537 63.200 -0.002 0.000 0.886 110 S HN 0.083 8.394 8.310 0.002 0.000 0.456 111 K N 0.813 121.215 120.400 0.003 0.000 2.401 111 K HA -0.016 4.304 4.320 0.000 0.000 0.278 111 K C -0.800 175.805 176.600 0.008 0.000 1.018 111 K CA -0.015 56.275 56.287 0.005 0.000 0.981 111 K CB 0.436 32.941 32.500 0.008 0.000 0.933 111 K HN -0.453 7.792 8.250 0.005 0.007 0.477 112 S N 3.496 119.200 115.700 0.007 0.000 2.466 112 S HA 0.049 4.527 4.470 0.013 0.000 0.313 112 S C -0.274 174.344 174.600 0.029 0.000 1.078 112 S CA -1.090 57.117 58.200 0.012 0.000 1.115 112 S CB -0.166 63.034 63.200 0.000 0.000 1.006 112 S HN 0.219 8.530 8.310 0.002 0.000 0.487 113 N N 3.914 122.645 118.700 0.053 0.000 2.484 113 N HA 0.027 4.801 4.740 0.057 0.000 0.245 113 N C -1.078 174.525 175.510 0.155 0.000 1.184 113 N CA -0.652 52.454 53.050 0.093 0.000 0.884 113 N CB -0.590 37.973 38.487 0.127 0.000 1.182 113 N HN 0.252 8.661 8.380 0.048 0.000 0.493 114 K N 0.898 121.364 120.400 0.110 0.000 2.138 114 K HA 0.556 5.173 4.320 0.170 -0.196 0.263 114 K C -1.279 175.422 176.600 0.168 0.000 0.965 114 K CA -1.007 55.363 56.287 0.139 0.000 0.868 114 K CB 2.589 35.136 32.500 0.079 0.000 1.083 114 K HN -0.958 7.219 8.250 0.071 0.116 0.443 115 I N -1.280 119.416 120.570 0.210 0.000 2.785 115 I HA 0.462 4.819 4.170 0.181 -0.079 0.302 115 I C -2.417 173.860 176.117 0.267 0.000 1.069 115 I CA -2.233 59.177 61.300 0.184 0.000 1.045 115 I CB 3.926 41.961 38.000 0.058 0.000 1.236 115 I HN 0.741 8.961 8.210 0.208 0.115 0.429 116 F N 5.489 125.490 119.950 0.085 0.000 2.350 116 F HA 0.475 4.905 4.527 -0.357 -0.117 0.365 116 F C -2.059 173.645 175.800 -0.161 0.000 1.122 116 F CA -1.869 56.056 58.000 -0.125 0.000 1.139 116 F CB 1.067 40.031 39.000 -0.059 0.000 1.220 116 F HN 0.691 9.186 8.300 0.325 0.000 0.499 117 V N 9.866 129.294 119.914 -0.809 0.000 2.333 117 V HA 0.643 4.732 4.120 -0.363 -0.187 0.274 117 V C -1.052 174.565 176.094 -0.795 0.000 1.028 117 V CA -1.266 60.690 62.300 -0.573 0.000 0.851 117 V CB 0.796 32.492 31.823 -0.213 0.000 1.000 117 V HN 0.562 8.186 8.190 -0.779 0.098 0.456 118 G N 4.209 112.610 108.800 -0.664 0.000 2.788 118 G HA2 0.683 4.470 3.960 -0.287 0.000 0.293 118 G HA3 0.683 4.429 3.960 -0.356 0.000 0.293 118 G C -0.936 173.935 174.900 -0.048 0.000 1.305 118 G CA -1.702 43.180 45.100 -0.364 0.000 1.005 118 G HN 0.738 8.645 8.290 -0.461 0.106 0.496 119 G N -1.538 107.298 108.800 0.061 0.000 2.175 119 G HA2 -0.491 3.535 3.960 0.110 0.000 0.265 119 G HA3 -0.491 3.526 3.960 0.097 0.000 0.265 119 G C 0.035 174.978 174.900 0.070 0.000 0.979 119 G CA 0.416 45.570 45.100 0.090 0.000 0.663 119 G HN -0.336 8.016 8.290 0.103 0.000 0.533 120 I N 1.022 121.618 120.570 0.043 0.000 2.845 120 I HA -0.189 3.984 4.170 0.005 0.000 0.296 120 I C -1.636 174.502 176.117 0.034 0.000 1.216 120 I CA -0.862 60.447 61.300 0.015 0.000 1.438 120 I CB -0.292 37.693 38.000 -0.025 0.000 1.342 120 I HN -0.539 7.606 8.210 0.031 0.083 0.577 121 P HA -0.007 4.453 4.420 0.067 0.000 0.273 121 P C -0.743 176.592 177.300 0.059 0.000 1.250 121 P CA -0.523 62.603 63.100 0.044 0.000 0.793 121 P CB 1.165 32.875 31.700 0.018 0.000 1.011 122 H N -0.290 118.778 119.070 -0.003 0.000 2.547 122 H HA -0.019 4.531 4.556 -0.010 0.000 0.274 122 H C -0.257 175.062 175.328 -0.014 0.000 1.024 122 H CA 1.059 57.103 56.048 -0.007 0.000 1.155 122 H CB 0.012 29.774 29.762 0.000 0.000 1.344 122 H HN 0.295 8.682 8.280 0.178 0.000 0.598 123 N N -2.946 115.741 118.700 -0.021 0.000 2.317 123 N HA -0.015 4.679 4.740 -0.077 0.000 0.199 123 N C -0.955 174.516 175.510 -0.065 0.000 1.145 123 N CA 0.445 53.468 53.050 -0.046 0.000 0.882 123 N CB 0.922 39.409 38.487 0.001 0.000 1.113 123 N HN -0.179 8.098 8.380 0.012 0.110 0.486 124 C N 1.598 120.862 119.300 -0.061 0.000 2.536 124 C HA -0.002 4.554 4.460 -0.055 -0.129 0.396 124 C C -0.458 174.493 174.990 -0.066 0.000 1.279 124 C CA 0.433 59.414 59.018 -0.061 0.000 2.148 124 C CB 0.659 28.361 27.740 -0.064 0.000 2.584 124 C HN -0.768 7.433 8.230 -0.049 0.000 0.579 125 G N 5.107 113.878 108.800 -0.048 0.000 2.921 125 G HA2 0.273 4.210 3.960 -0.039 0.000 0.291 125 G HA3 0.273 4.206 3.960 -0.045 0.000 0.291 125 G C -1.304 173.592 174.900 -0.006 0.000 1.370 125 G CA -0.944 44.135 45.100 -0.036 0.000 0.847 125 G HN -0.918 7.463 8.290 -0.041 -0.116 0.532 126 E N 0.022 120.226 120.200 0.006 0.000 2.048 126 E HA -0.506 3.864 4.350 0.032 0.000 0.202 126 E C 1.592 178.204 176.600 0.020 0.000 1.021 126 E CA 4.655 61.068 56.400 0.021 0.000 0.825 126 E CB -0.309 29.403 29.700 0.020 0.000 0.756 126 E HN 0.577 8.938 8.360 0.002 0.000 0.454 127 T N -1.359 113.198 114.554 0.006 0.000 2.570 127 T HA -0.384 3.971 4.350 0.008 0.000 0.266 127 T C 2.153 176.860 174.700 0.012 0.000 1.071 127 T CA 4.416 66.519 62.100 0.006 0.000 1.172 127 T CB -0.786 68.080 68.868 -0.004 0.000 0.864 127 T HN 0.107 8.346 8.240 -0.001 0.000 0.421 128 E N 1.148 121.349 120.200 0.002 0.000 2.021 128 E HA -0.334 4.021 4.350 0.008 0.000 0.200 128 E C 2.323 178.924 176.600 0.002 0.000 1.015 128 E CA 3.174 59.572 56.400 -0.002 0.000 0.824 128 E CB -0.789 28.896 29.700 -0.026 0.000 0.762 128 E HN -0.073 8.283 8.360 -0.007 0.000 0.454 129 L N -1.528 119.699 121.223 0.006 0.000 2.026 129 L HA -0.574 3.705 4.340 -0.101 0.000 0.231 129 L C 2.506 179.473 176.870 0.162 0.000 1.095 129 L CA 3.584 58.467 54.840 0.070 0.000 0.810 129 L CB -0.553 41.623 42.059 0.196 0.000 0.909 129 L HN 0.223 8.455 8.230 0.004 0.000 0.444 130 R N -2.959 117.633 120.500 0.153 0.000 2.080 130 R HA -0.519 3.944 4.340 0.205 0.000 0.236 130 R C 2.549 178.910 176.300 0.101 0.000 1.137 130 R CA 3.431 59.611 56.100 0.135 0.000 0.943 130 R CB -0.234 30.097 30.300 0.051 0.000 0.846 130 R HN -0.241 8.092 8.270 0.105 0.000 0.431 131 E N -2.834 117.397 120.200 0.052 0.000 2.273 131 E HA -0.357 4.001 4.350 0.013 0.000 0.198 131 E C 1.965 178.569 176.600 0.008 0.000 1.002 131 E CA 2.838 59.252 56.400 0.024 0.000 0.828 131 E CB -0.287 29.422 29.700 0.015 0.000 0.747 131 E HN 0.037 8.423 8.360 0.045 0.000 0.491 132 Y N -2.509 117.705 120.300 -0.144 0.000 2.507 132 Y HA -0.086 4.356 4.550 -0.181 0.000 0.263 132 Y C 0.947 176.704 175.900 -0.239 0.000 1.093 132 Y CA 1.512 59.457 58.100 -0.258 0.000 1.285 132 Y CB 1.621 39.831 38.460 -0.417 0.000 1.115 132 Y HN -0.242 7.897 8.280 0.064 0.179 0.533 133 F N -1.258 118.858 119.950 0.276 0.000 2.639 133 F HA 0.128 5.043 4.527 0.647 0.000 0.300 133 F C 0.027 176.010 175.800 0.305 0.000 1.109 133 F CA -0.910 57.328 58.000 0.396 0.000 1.335 133 F CB -0.549 38.615 39.000 0.274 0.000 1.014 133 F HN 0.005 8.189 8.300 0.182 0.226 0.537 134 K N -1.400 119.148 120.400 0.247 0.000 2.356 134 K HA -0.029 4.417 4.320 0.209 0.000 0.195 134 K C 0.268 176.925 176.600 0.095 0.000 1.037 134 K CA 1.020 57.401 56.287 0.157 0.000 1.014 134 K CB -0.133 32.404 32.500 0.062 0.000 0.815 134 K HN -0.409 7.833 8.250 0.129 0.085 0.507 135 K N -1.750 118.629 120.400 -0.036 0.000 2.116 135 K HA -0.144 4.111 4.320 -0.108 0.000 0.203 135 K C 1.526 178.060 176.600 -0.111 0.000 1.052 135 K CA 1.892 58.073 56.287 -0.178 0.000 0.952 135 K CB -0.447 31.795 32.500 -0.429 0.000 0.729 135 K HN -0.357 7.811 8.250 -0.072 0.039 0.446 136 F N -2.283 117.769 119.950 0.169 0.000 2.293 136 F HA -0.125 4.459 4.527 0.095 0.000 0.300 136 F C 0.793 176.671 175.800 0.130 0.000 1.086 136 F CA 1.961 60.048 58.000 0.146 0.000 1.375 136 F CB 0.357 39.456 39.000 0.165 0.000 1.045 136 F HN -0.160 8.185 8.300 0.074 0.000 0.516 137 G N -3.585 105.441 108.800 0.376 0.000 2.680 137 G HA2 -0.010 4.066 3.960 0.194 0.000 0.092 137 G HA3 -0.010 4.142 3.960 0.320 0.000 0.092 137 G C -2.068 172.998 174.900 0.276 0.000 1.097 137 G CA 0.085 45.362 45.100 0.294 0.000 1.368 137 G HN -0.705 7.703 8.290 0.408 0.128 0.619 138 V N 2.358 122.466 119.914 0.324 0.000 2.567 138 V HA 0.222 4.425 4.120 0.140 0.000 0.298 138 V C -1.556 174.594 176.094 0.094 0.000 1.047 138 V CA -0.854 61.552 62.300 0.177 0.000 0.880 138 V CB 3.765 35.658 31.823 0.116 0.000 1.009 138 V HN -0.085 8.374 8.190 0.448 0.000 0.429 139 V N 6.855 126.735 119.914 -0.057 0.000 2.415 139 V HA 0.040 3.970 4.120 -0.544 -0.136 0.267 139 V C 0.982 176.999 176.094 -0.128 0.000 1.042 139 V CA 0.329 62.467 62.300 -0.270 0.000 1.000 139 V CB -0.246 31.418 31.823 -0.266 0.000 1.015 139 V HN 0.459 8.651 8.190 0.003 0.000 0.478 140 T N 5.870 120.356 114.554 -0.114 0.000 3.010 140 T HA -0.046 4.287 4.350 -0.029 0.000 0.252 140 T C -0.010 174.657 174.700 -0.055 0.000 1.047 140 T CA 1.026 63.097 62.100 -0.049 0.000 1.140 140 T CB 0.803 69.664 68.868 -0.011 0.000 0.885 140 T HN 0.209 8.356 8.240 -0.155 0.000 0.464 141 E N 0.157 120.305 120.200 -0.086 0.000 2.383 141 E HA 0.205 4.529 4.350 -0.044 0.000 0.275 141 E C -2.338 174.211 176.600 -0.084 0.000 0.918 141 E CA -0.578 55.785 56.400 -0.061 0.000 0.764 141 E CB 3.394 33.073 29.700 -0.035 0.000 1.252 141 E HN -0.653 7.628 8.360 -0.131 0.000 0.449 142 V N 4.399 124.286 119.914 -0.045 0.000 2.398 142 V HA 0.164 4.249 4.120 -0.058 0.000 0.282 142 V C -1.283 174.811 176.094 0.000 0.000 1.014 142 V CA -1.511 60.769 62.300 -0.033 0.000 0.838 142 V CB 0.747 32.559 31.823 -0.018 0.000 1.018 142 V HN 0.291 8.465 8.190 -0.027 0.000 0.432 143 V N 7.237 127.165 119.914 0.022 0.000 2.607 143 V HA 0.042 4.165 4.120 0.005 0.000 0.289 143 V C -0.860 175.242 176.094 0.013 0.000 1.053 143 V CA -0.670 61.653 62.300 0.037 0.000 0.996 143 V CB 1.336 33.219 31.823 0.100 0.000 0.995 143 V HN 0.021 8.230 8.190 0.032 0.000 0.476 144 M N 4.200 123.741 119.600 -0.098 0.000 2.324 144 M HA 0.210 4.588 4.480 -0.170 0.000 0.288 144 M C -1.585 174.341 176.300 -0.623 0.000 1.097 144 M CA -0.559 54.593 55.300 -0.247 0.000 0.928 144 M CB 4.327 36.863 32.600 -0.106 0.000 1.648 144 M HN 0.012 8.223 8.290 -0.131 0.000 0.460 145 I N 4.088 124.357 120.570 -0.501 0.000 2.353 145 I HA 0.273 4.132 4.170 -0.518 0.000 0.293 145 I C -1.474 174.308 176.117 -0.558 0.000 0.992 145 I CA -0.183 60.833 61.300 -0.472 0.000 1.268 145 I CB 0.710 38.739 38.000 0.048 0.000 1.387 145 I HN -0.043 7.934 8.210 -0.388 0.000 0.478 146 Y N 2.175 122.434 120.300 -0.068 0.000 2.702 146 Y HA 0.188 4.689 4.550 -0.082 0.000 0.336 146 Y C -2.606 173.299 175.900 0.008 0.000 1.203 146 Y CA -2.099 55.961 58.100 -0.068 0.000 1.072 146 Y CB 0.839 39.235 38.460 -0.107 0.000 1.327 146 Y HN 0.037 8.068 8.280 -0.415 0.000 0.456 147 D N 2.409 122.974 120.400 0.275 0.000 2.339 147 D HA 0.111 4.858 4.640 0.178 0.000 0.241 147 D C 0.761 177.142 176.300 0.135 0.000 1.183 147 D CA -1.376 52.732 54.000 0.179 0.000 0.859 147 D CB 0.920 41.792 40.800 0.121 0.000 1.067 147 D HN 0.355 8.863 8.370 0.230 0.000 0.484 148 A N 7.689 130.596 122.820 0.145 0.000 1.893 148 A HA -0.391 3.965 4.320 0.060 0.000 0.222 148 A C 1.463 179.053 177.584 0.011 0.000 1.309 148 A CA 2.938 55.018 52.037 0.072 0.000 0.681 148 A CB -0.458 18.586 19.000 0.073 0.000 0.842 148 A HN 0.582 8.834 8.150 0.170 0.000 0.468 149 E N -1.162 119.053 120.200 0.026 0.000 2.136 149 E HA -0.321 4.033 4.350 0.006 0.000 0.208 149 E C 1.937 178.532 176.600 -0.008 0.000 1.035 149 E CA 2.295 58.702 56.400 0.012 0.000 0.838 149 E CB 0.019 29.733 29.700 0.024 0.000 0.748 149 E HN -0.386 8.137 8.360 0.044 -0.137 0.459 150 K N -3.683 116.713 120.400 -0.007 0.000 2.137 150 K HA -0.057 4.253 4.320 -0.017 0.000 0.202 150 K C 0.023 176.561 176.600 -0.103 0.000 1.052 150 K CA 0.233 56.504 56.287 -0.028 0.000 0.961 150 K CB 0.726 33.230 32.500 0.006 0.000 0.741 150 K HN -0.312 7.840 8.250 0.016 0.108 0.452 151 Q N -2.988 116.704 119.800 -0.179 0.000 2.460 151 Q HA -0.371 3.642 4.340 -0.546 0.000 0.311 151 Q C -1.510 174.201 176.000 -0.483 0.000 1.396 151 Q CA 0.829 56.407 55.803 -0.375 0.000 0.838 151 Q CB -1.589 27.013 28.738 -0.227 0.000 1.140 151 Q HN -0.072 7.935 8.270 -0.116 0.194 0.415 152 R N -1.855 118.324 120.500 -0.535 0.000 2.633 152 R HA 0.356 4.443 4.340 -0.422 0.000 0.255 152 R C -3.080 173.148 176.300 -0.120 0.000 1.106 152 R CA -2.974 52.914 56.100 -0.353 0.000 0.959 152 R CB 2.565 32.753 30.300 -0.186 0.000 1.259 152 R HN -0.615 7.369 8.270 -0.478 0.000 0.453 153 P HA 0.286 4.980 4.420 0.188 -0.161 0.269 153 P C -0.095 177.150 177.300 -0.092 0.000 1.252 153 P CA -0.433 62.708 63.100 0.069 0.000 0.780 153 P CB 1.213 32.927 31.700 0.023 0.000 0.829 154 R N 5.261 125.670 120.500 -0.152 0.000 2.080 154 R HA -0.284 4.127 4.340 0.120 0.000 0.236 154 R C 0.757 177.068 176.300 0.018 0.000 1.137 154 R CA 2.773 58.865 56.100 -0.014 0.000 0.943 154 R CB 0.547 30.893 30.300 0.078 0.000 0.846 154 R HN 0.071 8.199 8.270 -0.235 0.000 0.431 155 G N -5.688 103.030 108.800 -0.136 0.000 4.571 155 G HA2 0.014 4.010 3.960 -0.013 0.000 0.226 155 G HA3 0.014 4.119 3.960 0.160 -0.049 0.226 155 G C -2.385 172.600 174.900 0.141 0.000 1.529 155 G CA -0.317 44.809 45.100 0.045 0.000 1.161 155 G HN 0.141 8.077 8.290 -0.590 0.000 0.572 156 F N -5.476 114.424 119.950 -0.083 0.000 2.807 156 F HA 0.858 5.355 4.527 -0.304 -0.153 0.316 156 F C -2.397 173.246 175.800 -0.261 0.000 1.162 156 F CA -1.635 56.232 58.000 -0.222 0.000 0.910 156 F CB 1.646 40.541 39.000 -0.176 0.000 1.314 156 F HN -0.612 7.331 8.300 -0.595 0.000 0.454 157 G N -2.569 106.048 108.800 -0.304 0.000 2.368 157 G HA2 0.115 3.988 3.960 -0.145 0.000 0.269 157 G HA3 0.115 3.951 3.960 -0.206 0.000 0.269 157 G C -3.123 171.338 174.900 -0.730 0.000 1.291 157 G CA 0.901 45.796 45.100 -0.342 0.000 0.903 157 G HN 0.148 8.118 8.290 -0.534 0.000 0.483 158 F N -2.219 117.696 119.950 -0.058 0.000 2.650 158 F HA 0.976 5.623 4.527 -0.061 -0.157 0.320 158 F C -0.994 174.757 175.800 -0.082 0.000 1.091 158 F CA -1.779 56.196 58.000 -0.042 0.000 0.962 158 F CB 5.159 44.177 39.000 0.030 0.000 1.363 158 F HN -0.278 8.010 8.300 0.161 0.109 0.482 159 I N -1.872 118.756 120.570 0.096 0.000 2.644 159 I HA 0.194 4.332 4.170 -0.054 0.000 0.291 159 I C -1.487 174.604 176.117 -0.043 0.000 1.180 159 I CA -0.700 60.558 61.300 -0.070 0.000 1.040 159 I CB 4.391 42.220 38.000 -0.285 0.000 1.255 159 I HN 0.816 9.129 8.210 0.173 0.000 0.422 160 T N 6.935 121.429 114.554 -0.100 0.000 2.902 160 T HA 0.667 5.295 4.350 0.119 -0.206 0.283 160 T C -0.108 174.497 174.700 -0.158 0.000 1.009 160 T CA -0.689 61.400 62.100 -0.018 0.000 1.051 160 T CB 1.187 70.053 68.868 -0.003 0.000 0.999 160 T HN 0.522 8.572 8.240 -0.124 0.115 0.474 161 F N 3.846 123.790 119.950 -0.010 0.000 2.611 161 F HA 0.432 5.084 4.527 0.023 -0.111 0.374 161 F C 0.022 175.833 175.800 0.017 0.000 1.110 161 F CA -1.496 56.510 58.000 0.010 0.000 1.090 161 F CB 3.221 42.227 39.000 0.009 0.000 1.388 161 F HN 0.748 9.136 8.300 0.334 0.112 0.501 162 E N -0.780 119.571 120.200 0.251 0.000 2.102 162 E HA -0.165 4.245 4.350 0.099 0.000 0.190 162 E C -0.235 176.437 176.600 0.121 0.000 0.971 162 E CA 1.178 57.662 56.400 0.140 0.000 0.821 162 E CB 1.110 30.880 29.700 0.117 0.000 0.777 162 E HN 0.098 8.669 8.360 0.351 0.000 0.460 163 D N -0.918 119.564 120.400 0.136 0.000 2.629 163 D HA 0.215 4.893 4.640 0.062 0.000 0.250 163 D C -0.242 176.085 176.300 0.045 0.000 1.126 163 D CA -0.598 53.448 54.000 0.076 0.000 0.852 163 D CB 1.990 42.825 40.800 0.060 0.000 1.335 163 D HN -0.685 7.800 8.370 0.191 0.000 0.518 164 E N 3.505 123.719 120.200 0.024 0.000 2.197 164 E HA -0.567 3.781 4.350 -0.004 0.000 0.205 164 E C 1.608 178.169 176.600 -0.064 0.000 1.029 164 E CA 3.966 60.359 56.400 -0.012 0.000 0.828 164 E CB 0.063 29.758 29.700 -0.009 0.000 0.737 164 E HN 0.545 8.923 8.360 0.030 0.000 0.464 165 Q N -2.197 117.577 119.800 -0.044 0.000 2.012 165 Q HA -0.354 3.953 4.340 -0.055 0.000 0.211 165 Q C 2.458 178.372 176.000 -0.145 0.000 1.009 165 Q CA 3.091 58.858 55.803 -0.060 0.000 0.866 165 Q CB -0.492 28.237 28.738 -0.015 0.000 0.945 165 Q HN 0.319 8.557 8.270 -0.014 0.023 0.414 166 S N -0.819 114.766 115.700 -0.190 0.000 2.390 166 S HA -0.421 3.900 4.470 -0.248 0.000 0.234 166 S C 2.054 176.210 174.600 -0.741 0.000 1.063 166 S CA 3.247 61.165 58.200 -0.469 0.000 1.108 166 S CB -0.444 62.339 63.200 -0.694 0.000 0.975 166 S HN -0.293 7.963 8.310 -0.091 0.000 0.442 167 V N 1.504 121.028 119.914 -0.650 0.000 2.231 167 V HA -0.500 3.258 4.120 -0.603 0.000 0.250 167 V C 1.192 177.092 176.094 -0.323 0.000 1.058 167 V CA 4.429 66.451 62.300 -0.462 0.000 1.022 167 V CB -0.549 31.154 31.823 -0.200 0.000 0.640 167 V HN -0.603 7.300 8.190 -0.485 -0.004 0.445 168 D N -1.453 118.818 120.400 -0.216 0.000 2.103 168 D HA -0.438 4.130 4.640 -0.121 0.000 0.190 168 D C 1.981 178.181 176.300 -0.168 0.000 0.997 168 D CA 3.527 57.439 54.000 -0.146 0.000 0.833 168 D CB -0.165 40.580 40.800 -0.092 0.000 0.961 168 D HN -0.506 7.749 8.370 -0.191 0.000 0.447 169 Q N -0.979 118.706 119.800 -0.192 0.000 2.062 169 Q HA -0.487 3.824 4.340 -0.049 0.000 0.209 169 Q C 2.589 178.365 176.000 -0.373 0.000 0.996 169 Q CA 3.026 58.726 55.803 -0.173 0.000 0.859 169 Q CB -0.064 28.644 28.738 -0.050 0.000 0.920 169 Q HN -0.443 7.715 8.270 -0.186 0.000 0.415 170 A N -0.788 121.654 122.820 -0.629 0.000 1.858 170 A HA -0.338 3.577 4.320 -0.676 0.000 0.216 170 A C 1.952 179.461 177.584 -0.125 0.000 1.190 170 A CA 2.975 54.707 52.037 -0.510 0.000 0.617 170 A CB -0.435 18.277 19.000 -0.480 0.000 0.827 170 A HN -0.244 7.519 8.150 -0.646 0.000 0.443 171 V N 0.274 120.107 119.914 -0.135 0.000 2.220 171 V HA -0.602 3.504 4.120 -0.023 0.000 0.250 171 V C 2.350 178.419 176.094 -0.041 0.000 1.056 171 V CA 4.507 66.768 62.300 -0.065 0.000 1.016 171 V CB -0.230 31.542 31.823 -0.086 0.000 0.639 171 V HN 0.297 8.362 8.190 -0.208 0.000 0.446 172 N N -1.329 117.341 118.700 -0.050 0.000 2.049 172 N HA -0.306 4.424 4.740 -0.017 0.000 0.198 172 N C 1.582 177.106 175.510 0.024 0.000 1.030 172 N CA 2.818 55.861 53.050 -0.013 0.000 0.870 172 N CB -0.049 38.436 38.487 -0.003 0.000 1.045 172 N HN -0.151 8.184 8.380 -0.075 0.000 0.434 173 M N -0.995 118.615 119.600 0.018 0.000 2.108 173 M HA -0.296 4.222 4.480 0.064 0.000 0.261 173 M C 0.172 176.474 176.300 0.002 0.000 1.066 173 M CA 1.192 56.502 55.300 0.017 0.000 1.107 173 M CB 0.542 33.122 32.600 -0.034 0.000 1.356 173 M HN -0.574 7.713 8.290 -0.010 -0.003 0.406 174 H N -2.371 116.598 119.070 -0.168 0.000 2.781 174 H HA -0.395 4.272 4.556 -0.208 -0.235 0.301 174 H C -1.760 173.204 175.328 -0.607 0.000 1.124 174 H CA 1.165 57.020 56.048 -0.321 0.000 1.154 174 H CB -1.061 28.482 29.762 -0.365 0.000 1.355 174 H HN -0.276 7.938 8.280 0.037 0.089 0.385 175 F N -3.911 115.870 119.950 -0.282 0.000 2.746 175 F HA 0.450 5.088 4.527 -0.180 -0.220 0.311 175 F C -2.093 173.321 175.800 -0.643 0.000 1.135 175 F CA -0.613 57.194 58.000 -0.322 0.000 0.954 175 F CB 3.918 42.778 39.000 -0.235 0.000 1.276 175 F HN -0.680 7.339 8.300 -0.404 0.039 0.440 176 H N -2.879 116.353 119.070 0.271 0.000 3.094 176 H HA 0.279 4.991 4.556 0.260 0.000 0.346 176 H C -2.238 173.044 175.328 -0.076 0.000 1.238 176 H CA -0.410 55.702 56.048 0.107 0.000 1.209 176 H CB 4.330 34.050 29.762 -0.071 0.000 1.911 176 H HN -0.074 8.383 8.280 0.295 0.000 0.540 177 D N 3.793 124.227 120.400 0.057 0.000 2.485 177 D HA 0.584 5.438 4.640 -0.035 -0.235 0.221 177 D C -0.542 175.685 176.300 -0.122 0.000 1.112 177 D CA 0.464 54.461 54.000 -0.005 0.000 0.911 177 D CB 0.126 40.977 40.800 0.084 0.000 1.019 177 D HN -0.034 8.504 8.370 0.282 0.000 0.516 178 I N 2.460 122.876 120.570 -0.255 0.000 2.354 178 I HA 0.094 4.148 4.170 -0.194 0.000 0.286 178 I C -0.733 175.323 176.117 -0.101 0.000 1.007 178 I CA -0.553 60.589 61.300 -0.262 0.000 1.167 178 I CB 0.538 38.285 38.000 -0.423 0.000 1.320 178 I HN -0.047 8.041 8.210 -0.204 0.000 0.458 179 M N 4.701 124.279 119.600 -0.037 0.000 2.427 179 M HA -0.237 4.241 4.480 -0.003 0.000 0.204 179 M C -0.106 176.185 176.300 -0.015 0.000 0.413 179 M CA 0.398 55.687 55.300 -0.018 0.000 0.507 179 M CB -1.631 30.954 32.600 -0.024 0.000 1.823 179 M HN 0.536 8.822 8.290 -0.006 0.000 0.859 180 G N -3.926 104.868 108.800 -0.010 0.000 2.295 180 G HA2 -0.288 3.668 3.960 -0.008 0.000 0.287 180 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.287 180 G C -1.121 173.767 174.900 -0.019 0.000 1.055 180 G CA -0.018 45.076 45.100 -0.011 0.000 0.922 180 G HN 0.228 8.516 8.290 -0.002 0.000 0.503 181 K N -2.036 118.345 120.400 -0.031 0.000 2.527 181 K HA 0.196 4.500 4.320 -0.026 0.000 0.260 181 K C -2.655 173.924 176.600 -0.036 0.000 0.937 181 K CA -1.203 55.067 56.287 -0.029 0.000 0.826 181 K CB 3.058 35.547 32.500 -0.018 0.000 1.359 181 K HN -0.635 7.592 8.250 -0.039 0.000 0.434 182 K N 5.352 125.735 120.400 -0.029 0.000 2.263 182 K HA 0.428 4.978 4.320 -0.010 -0.235 0.282 182 K C -0.438 176.224 176.600 0.103 0.000 1.089 182 K CA -1.190 55.091 56.287 -0.009 0.000 0.907 182 K CB 0.319 32.732 32.500 -0.146 0.000 1.148 182 K HN 0.209 8.441 8.250 -0.030 0.000 0.470 183 V N 7.183 127.180 119.914 0.139 0.000 2.432 183 V HA 0.028 4.218 4.120 0.117 0.000 0.275 183 V C -0.753 175.500 176.094 0.264 0.000 1.043 183 V CA -1.643 60.754 62.300 0.161 0.000 0.925 183 V CB 0.497 32.373 31.823 0.088 0.000 0.985 183 V HN 0.903 9.045 8.190 0.109 0.113 0.466 184 E N 7.553 127.849 120.200 0.160 0.000 2.283 184 E HA 0.114 4.364 4.350 -0.167 0.000 0.278 184 E C -1.806 174.865 176.600 0.119 0.000 1.027 184 E CA -0.784 55.640 56.400 0.040 0.000 0.843 184 E CB 2.188 31.916 29.700 0.047 0.000 1.062 184 E HN 0.019 8.453 8.360 0.123 0.000 0.401 185 V N 5.171 125.209 119.914 0.208 0.000 2.638 185 V HA 0.735 5.149 4.120 0.116 -0.224 0.306 185 V C -1.053 175.178 176.094 0.228 0.000 1.052 185 V CA -1.587 60.843 62.300 0.217 0.000 0.885 185 V CB 3.283 35.282 31.823 0.293 0.000 0.999 185 V HN 0.294 8.582 8.190 0.164 0.000 0.424 186 K N 3.845 124.384 120.400 0.232 0.000 2.482 186 K HA 0.471 4.790 4.320 -0.002 0.000 0.257 186 K C -2.098 174.569 176.600 0.110 0.000 0.969 186 K CA -2.559 53.800 56.287 0.120 0.000 0.842 186 K CB 4.337 36.900 32.500 0.105 0.000 1.359 186 K HN 0.794 9.109 8.250 0.287 0.106 0.441 187 R N 1.055 121.567 120.500 0.020 0.000 2.399 187 R HA -0.205 4.149 4.340 0.024 0.000 0.324 187 R C -0.447 175.893 176.300 0.067 0.000 1.030 187 R CA 0.226 56.339 56.100 0.021 0.000 0.984 187 R CB -0.625 29.659 30.300 -0.026 0.000 0.961 187 R HN 0.308 8.557 8.270 -0.035 0.000 0.433 188 A N 7.293 130.194 122.820 0.136 0.000 2.271 188 A HA 0.155 4.588 4.320 0.189 0.000 0.288 188 A C -1.600 176.028 177.584 0.073 0.000 1.094 188 A CA -0.611 51.538 52.037 0.185 0.000 0.828 188 A CB 1.512 20.731 19.000 0.366 0.000 1.091 188 A HN -0.164 8.065 8.150 0.133 0.000 0.493 189 E N -0.199 120.022 120.200 0.034 0.000 2.277 189 E HA 0.313 4.660 4.350 -0.006 0.000 0.266 189 E C -2.311 174.261 176.600 -0.047 0.000 0.901 189 E CA -3.590 52.803 56.400 -0.011 0.000 0.782 189 E CB 0.947 30.634 29.700 -0.022 0.000 1.228 189 E HN -0.054 8.335 8.360 0.049 0.000 0.424 190 P HA 0.003 4.376 4.420 -0.078 0.000 0.271 190 P C -1.767 175.492 177.300 -0.068 0.000 1.216 190 P CA 0.049 63.113 63.100 -0.060 0.000 0.776 190 P CB 0.763 32.440 31.700 -0.039 0.000 0.881 191 R N 2.610 123.060 120.500 -0.084 0.000 2.633 191 R HA 0.127 4.433 4.340 -0.057 0.000 0.255 191 R C -2.248 174.008 176.300 -0.074 0.000 1.106 191 R CA -0.140 55.915 56.100 -0.075 0.000 0.959 191 R CB 1.514 31.763 30.300 -0.084 0.000 1.259 191 R HN -0.012 8.200 8.270 -0.096 0.000 0.453 192 D N 2.124 122.492 120.400 -0.053 0.000 2.599 192 D HA 0.225 4.834 4.640 -0.053 0.000 0.252 192 D C -0.953 175.327 176.300 -0.033 0.000 1.232 192 D CA -0.097 53.875 54.000 -0.046 0.000 0.819 192 D CB 1.834 42.610 40.800 -0.040 0.000 1.401 192 D HN -0.309 8.034 8.370 -0.046 0.000 0.429 193 S N -0.282 115.401 115.700 -0.028 0.000 2.525 193 S HA 0.151 4.609 4.470 -0.020 0.000 0.242 193 S C -1.896 172.695 174.600 -0.016 0.000 1.164 193 S CA -0.088 58.100 58.200 -0.020 0.000 1.154 193 S CB 0.189 63.379 63.200 -0.017 0.000 0.875 193 S HN -0.124 8.169 8.310 -0.029 0.000 0.482 194 K N 0.496 120.886 120.400 -0.017 0.000 2.259 194 K HA 0.315 4.628 4.320 -0.011 0.000 0.249 194 K C -0.975 175.618 176.600 -0.012 0.000 0.942 194 K CA -0.448 55.831 56.287 -0.013 0.000 0.816 194 K CB 1.394 33.886 32.500 -0.014 0.000 1.155 194 K HN -0.509 7.724 8.250 -0.020 0.005 0.428 195 S N 0.500 116.194 115.700 -0.010 0.000 2.651 195 S HA 0.259 4.723 4.470 -0.010 0.000 0.279 195 S C -1.348 173.247 174.600 -0.007 0.000 1.148 195 S CA -1.266 56.929 58.200 -0.009 0.000 0.837 195 S CB 0.854 64.049 63.200 -0.008 0.000 1.138 195 S HN -0.054 8.251 8.310 -0.009 0.000 0.478 196 S N 1.379 117.075 115.700 -0.007 0.000 2.610 196 S HA 0.220 4.687 4.470 -0.005 0.000 0.273 196 S C -0.476 174.121 174.600 -0.005 0.000 1.274 196 S CA -0.135 58.062 58.200 -0.006 0.000 1.023 196 S CB 0.834 64.031 63.200 -0.006 0.000 0.962 196 S HN -0.024 8.282 8.310 -0.007 0.000 0.523 197 G N 1.052 109.849 108.800 -0.004 0.000 2.571 197 G HA2 0.316 4.273 3.960 -0.004 0.000 0.304 197 G HA3 0.316 4.274 3.960 -0.003 0.000 0.304 197 G C -1.145 173.753 174.900 -0.003 0.000 1.314 197 G CA -1.275 43.823 45.100 -0.003 0.000 0.975 197 G HN -0.066 8.222 8.290 -0.004 0.000 0.485 198 P HA 0.014 4.432 4.420 -0.002 0.000 0.214 198 P C -0.599 176.700 177.300 -0.002 0.000 1.162 198 P CA 0.502 63.600 63.100 -0.002 0.000 0.874 198 P CB 0.816 32.515 31.700 -0.002 0.000 0.784 199 S N -3.356 112.343 115.700 -0.002 0.000 2.669 199 S HA 0.069 4.538 4.470 -0.001 0.000 0.266 199 S C -1.847 172.752 174.600 -0.001 0.000 1.149 199 S CA -0.804 57.395 58.200 -0.001 0.000 0.842 199 S CB 0.688 63.888 63.200 -0.001 0.000 1.160 199 S HN -0.681 7.628 8.310 -0.002 0.000 0.487 200 S N 1.935 117.634 115.700 -0.001 0.000 2.525 200 S HA 0.096 4.565 4.470 -0.001 0.000 0.285 200 S C 0.327 174.926 174.600 -0.001 0.000 1.283 200 S CA 0.456 58.656 58.200 -0.001 0.000 1.072 200 S CB 0.163 63.363 63.200 -0.000 0.000 0.867 200 S HN 0.040 8.349 8.310 -0.001 0.000 0.492 201 G N 0.000 108.800 108.800 -0.001 0.000 5.446 201 G HA2 0.000 nan 3.960 nan 0.000 0.244 201 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 201 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 201 G HN 0.000 8.290 8.290 -0.001 0.000 0.925