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 2k8g_1_A DATA FIRST_RESID 88 DATA SEQUENCE GADPSLRKSG VGNIFIKNLD KSIDNKALYD TFSAFGNILS CKVVCDENGS DATA SEQUENCE KGYGFVHFET QEAAERAIEK MNGMLLNDRK VFVGRFKSRK EREAE 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 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 88 G C 0.000 174.892 174.900 -0.013 0.000 0.946 88 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 89 A N -1.163 121.646 122.820 -0.018 0.000 2.068 89 A HA 0.680 4.987 4.320 -0.022 0.000 0.206 89 A C -0.354 177.212 177.584 -0.030 0.000 1.822 89 A CA 1.900 53.922 52.037 -0.025 0.000 0.899 89 A CB 1.197 20.178 19.000 -0.031 0.000 1.251 89 A HN 0.710 8.850 8.150 -0.017 0.000 0.599 90 D N -2.654 117.726 120.400 -0.035 0.000 2.521 90 D HA 0.125 4.756 4.640 -0.014 0.000 0.195 90 D C -2.153 174.130 176.300 -0.028 0.000 1.286 90 D CA -0.246 53.735 54.000 -0.031 0.000 0.854 90 D CB 1.183 41.948 40.800 -0.059 0.000 1.723 90 D HN -0.448 7.901 8.370 -0.035 0.000 0.550 91 P HA 0.126 4.540 4.420 -0.010 0.000 0.245 91 P C -0.596 176.707 177.300 0.005 0.000 1.212 91 P CA 0.242 63.339 63.100 -0.004 0.000 0.774 91 P CB 0.425 32.126 31.700 0.001 0.000 0.999 92 S N -2.134 113.583 115.700 0.028 0.000 2.701 92 S HA -0.004 4.488 4.470 0.037 0.000 0.220 92 S C 0.409 175.051 174.600 0.069 0.000 0.954 92 S CA 0.134 58.380 58.200 0.076 0.000 0.936 92 S CB -0.466 62.840 63.200 0.176 0.000 0.777 92 S HN -0.168 8.374 8.310 0.027 -0.215 0.518 93 L N 1.653 122.847 121.223 -0.049 0.000 2.672 93 L HA -0.084 4.067 4.340 -0.314 0.000 0.238 93 L C -0.595 176.209 176.870 -0.110 0.000 1.392 93 L CA 0.449 55.182 54.840 -0.177 0.000 1.238 93 L CB -2.372 39.588 42.059 -0.166 0.000 1.548 93 L HN -0.442 7.657 8.230 -0.040 0.108 0.423 94 R N -0.865 119.585 120.500 -0.084 0.000 3.404 94 R HA 0.358 4.817 4.340 0.199 0.000 0.243 94 R C -0.693 175.655 176.300 0.079 0.000 1.474 94 R CA -1.917 54.221 56.100 0.063 0.000 1.018 94 R CB 2.074 32.409 30.300 0.059 0.000 1.568 94 R HN -0.018 8.112 8.270 -0.075 0.095 0.498 95 K N -0.435 120.056 120.400 0.152 0.000 2.374 95 K HA 0.125 4.555 4.320 0.184 0.000 0.196 95 K C 0.649 177.282 176.600 0.055 0.000 1.023 95 K CA 0.801 57.178 56.287 0.150 0.000 1.103 95 K CB 0.458 33.063 32.500 0.175 0.000 0.848 95 K HN 0.145 8.478 8.250 0.138 0.000 0.528 96 S N -2.523 113.191 115.700 0.023 0.000 2.575 96 S HA 0.169 4.639 4.470 0.000 0.000 0.237 96 S C 0.591 175.165 174.600 -0.043 0.000 0.975 96 S CA -0.093 58.106 58.200 -0.002 0.000 0.960 96 S CB -1.044 62.162 63.200 0.010 0.000 0.822 96 S HN 0.036 8.291 8.310 0.032 0.074 0.472 97 G N 1.144 109.884 108.800 -0.099 0.000 3.088 97 G HA2 -0.004 3.882 3.960 -0.123 0.000 0.212 97 G HA3 -0.004 4.025 3.960 -0.336 -0.270 0.212 97 G C -0.997 173.700 174.900 -0.339 0.000 1.173 97 G CA -0.258 44.703 45.100 -0.232 0.000 0.779 97 G HN -0.656 7.620 8.290 -0.084 -0.036 0.540 98 V N -0.925 118.885 119.914 -0.174 0.000 3.550 98 V HA -0.588 3.687 4.120 -0.051 -0.186 0.505 98 V C 0.282 176.312 176.094 -0.107 0.000 0.682 98 V CA 0.521 62.757 62.300 -0.107 0.000 2.053 98 V CB -0.315 31.464 31.823 -0.072 0.000 2.480 98 V HN -0.731 7.293 8.190 -0.109 0.101 0.509 99 G N 2.602 111.405 108.800 0.004 0.000 2.176 99 G HA2 -0.434 3.599 3.960 0.121 0.000 0.252 99 G HA3 -0.434 3.640 3.960 0.190 0.000 0.252 99 G C -0.695 174.312 174.900 0.177 0.000 1.024 99 G CA 0.048 45.222 45.100 0.124 0.000 0.755 99 G HN -0.042 8.449 8.290 0.010 -0.195 0.507 100 N N 0.577 119.326 118.700 0.083 0.000 2.422 100 N HA 0.629 5.674 4.740 0.167 -0.205 0.264 100 N C -0.719 174.986 175.510 0.325 0.000 1.063 100 N CA 0.058 53.185 53.050 0.129 0.000 0.959 100 N CB 1.284 39.743 38.487 -0.046 0.000 1.087 100 N HN -0.372 8.020 8.380 0.045 0.014 0.483 101 I N -1.912 118.912 120.570 0.424 0.000 2.969 101 I HA 0.878 5.526 4.170 0.517 -0.167 0.307 101 I C -2.409 174.123 176.117 0.692 0.000 1.149 101 I CA -2.211 59.387 61.300 0.497 0.000 1.008 101 I CB 4.532 42.748 38.000 0.361 0.000 1.232 101 I HN 0.547 8.982 8.210 0.376 0.000 0.435 102 F N 1.486 121.715 119.950 0.464 0.000 2.532 102 F HA 0.801 5.806 4.527 0.601 -0.118 0.321 102 F C -2.707 173.225 175.800 0.221 0.000 1.089 102 F CA -2.429 55.848 58.000 0.461 0.000 0.926 102 F CB 3.818 43.090 39.000 0.453 0.000 1.168 102 F HN 0.488 9.096 8.300 0.513 0.000 0.459 103 I N 3.330 123.771 120.570 -0.215 0.000 2.474 103 I HA 0.969 5.168 4.170 -0.414 -0.278 0.294 103 I C -1.187 174.836 176.117 -0.157 0.000 1.005 103 I CA -1.555 59.570 61.300 -0.290 0.000 1.113 103 I CB 3.574 41.507 38.000 -0.112 0.000 1.289 103 I HN 1.138 9.243 8.210 0.007 0.109 0.436 104 K N 4.983 125.334 120.400 -0.081 0.000 2.328 104 K HA 0.494 5.065 4.320 0.248 -0.103 0.246 104 K C -0.594 176.084 176.600 0.129 0.000 0.955 104 K CA -1.609 54.765 56.287 0.146 0.000 0.817 104 K CB 3.694 36.328 32.500 0.223 0.000 1.208 104 K HN 0.742 8.811 8.250 -0.101 0.121 0.432 105 N N 1.212 119.994 118.700 0.136 0.000 2.771 105 N HA -0.407 4.389 4.740 0.094 0.000 0.249 105 N C -1.851 173.703 175.510 0.074 0.000 1.069 105 N CA 0.788 53.897 53.050 0.097 0.000 0.688 105 N CB -0.566 37.973 38.487 0.088 0.000 0.928 105 N HN 0.670 9.076 8.380 0.181 0.082 0.551 106 L N -2.888 118.368 121.223 0.056 0.000 2.416 106 L HA 0.082 4.454 4.340 0.052 0.000 0.262 106 L C -1.137 175.746 176.870 0.021 0.000 1.093 106 L CA -0.857 54.004 54.840 0.034 0.000 0.801 106 L CB 2.106 44.165 42.059 0.001 0.000 1.191 106 L HN -0.426 7.718 8.230 0.060 0.122 0.459 107 D N -0.209 120.203 120.400 0.021 0.000 2.312 107 D HA 0.051 4.699 4.640 0.014 0.000 0.248 107 D C 1.170 177.468 176.300 -0.002 0.000 1.086 107 D CA -0.517 53.491 54.000 0.013 0.000 0.948 107 D CB 2.430 43.243 40.800 0.021 0.000 1.162 107 D HN 0.419 8.808 8.370 0.031 0.000 0.446 108 K N 2.819 123.216 120.400 -0.005 0.000 2.147 108 K HA -0.280 4.090 4.320 -0.027 -0.067 0.205 108 K C 0.777 177.371 176.600 -0.012 0.000 1.049 108 K CA 2.234 58.512 56.287 -0.015 0.000 0.936 108 K CB -0.403 32.091 32.500 -0.010 0.000 0.722 108 K HN 0.319 8.570 8.250 0.001 0.000 0.446 109 S N -2.061 113.638 115.700 -0.001 0.000 2.603 109 S HA -0.155 4.315 4.470 -0.001 0.000 0.229 109 S C 0.334 174.938 174.600 0.005 0.000 0.972 109 S CA 1.356 59.558 58.200 0.003 0.000 0.935 109 S CB 0.140 63.345 63.200 0.009 0.000 0.769 109 S HN 0.035 8.761 8.310 0.003 -0.414 0.536 110 I N 4.692 125.264 120.570 0.003 0.000 2.379 110 I HA -0.090 4.094 4.170 0.022 0.000 0.290 110 I C -1.189 174.922 176.117 -0.011 0.000 1.063 110 I CA -0.794 60.510 61.300 0.007 0.000 1.351 110 I CB -1.099 36.908 38.000 0.012 0.000 1.410 110 I HN -0.559 7.449 8.210 -0.003 0.201 0.505 111 D N 5.868 126.268 120.400 -0.001 0.000 2.569 111 D HA 0.111 4.736 4.640 -0.026 0.000 0.266 111 D C 0.459 176.755 176.300 -0.007 0.000 1.164 111 D CA -1.465 52.528 54.000 -0.011 0.000 1.071 111 D CB 3.495 44.292 40.800 -0.006 0.000 1.183 111 D HN -0.184 8.194 8.370 0.014 0.000 0.613 112 N N -0.337 118.355 118.700 -0.013 0.000 2.244 112 N HA -0.274 4.456 4.740 -0.017 0.000 0.183 112 N C 1.576 177.108 175.510 0.036 0.000 1.016 112 N CA 3.335 56.381 53.050 -0.008 0.000 0.866 112 N CB -0.381 38.090 38.487 -0.027 0.000 0.980 112 N HN 0.327 8.695 8.380 -0.020 0.000 0.430 113 K N 0.824 121.240 120.400 0.027 0.000 2.025 113 K HA -0.285 4.066 4.320 0.051 0.000 0.207 113 K C 1.733 178.408 176.600 0.125 0.000 1.049 113 K CA 2.940 59.263 56.287 0.061 0.000 0.933 113 K CB -0.446 32.068 32.500 0.023 0.000 0.714 113 K HN -0.549 7.921 8.250 0.004 -0.218 0.438 114 A N -1.138 121.730 122.820 0.081 0.000 1.902 114 A HA -0.237 4.137 4.320 0.090 0.000 0.217 114 A C 2.196 179.857 177.584 0.128 0.000 1.181 114 A CA 3.094 55.185 52.037 0.089 0.000 0.623 114 A CB -0.879 18.157 19.000 0.058 0.000 0.818 114 A HN 0.053 8.156 8.150 0.050 0.077 0.443 115 L N -1.474 119.810 121.223 0.101 0.000 2.027 115 L HA -0.396 4.053 4.340 0.182 0.000 0.206 115 L C 1.099 178.062 176.870 0.154 0.000 1.074 115 L CA 2.943 57.833 54.840 0.083 0.000 0.745 115 L CB -0.027 41.973 42.059 -0.097 0.000 0.898 115 L HN 0.010 8.278 8.230 0.063 0.000 0.433 116 Y N 0.350 120.654 120.300 0.006 0.000 2.128 116 Y HA -0.567 3.981 4.550 -0.004 0.000 0.284 116 Y C 1.512 177.456 175.900 0.073 0.000 1.154 116 Y CA 3.952 62.063 58.100 0.017 0.000 1.149 116 Y CB -0.096 38.353 38.460 -0.019 0.000 0.976 116 Y HN 0.437 8.725 8.280 0.203 0.114 0.505 117 D N -2.749 117.768 120.400 0.195 0.000 2.149 117 D HA -0.321 4.373 4.640 0.089 0.000 0.198 117 D C 1.989 178.277 176.300 -0.020 0.000 0.990 117 D CA 3.494 57.548 54.000 0.089 0.000 0.839 117 D CB 0.042 40.910 40.800 0.113 0.000 0.948 117 D HN 0.578 8.982 8.370 0.269 0.127 0.460 118 T N 1.078 115.674 114.554 0.070 0.000 2.770 118 T HA -0.164 4.129 4.350 -0.094 0.000 0.258 118 T C 2.204 176.836 174.700 -0.113 0.000 1.039 118 T CA 4.178 66.284 62.100 0.010 0.000 1.143 118 T CB 0.259 69.213 68.868 0.143 0.000 0.866 118 T HN -0.611 7.718 8.240 0.164 0.009 0.428 119 F N 1.287 121.205 119.950 -0.053 0.000 2.325 119 F HA -0.085 4.717 4.527 0.458 0.000 0.299 119 F C 2.037 177.849 175.800 0.019 0.000 1.090 119 F CA 2.136 60.249 58.000 0.189 0.000 1.392 119 F CB -0.559 38.615 39.000 0.289 0.000 1.053 119 F HN 0.241 8.921 8.300 0.633 0.000 0.521 120 S N 0.898 116.510 115.700 -0.147 0.000 2.419 120 S HA -0.237 4.378 4.470 -0.144 -0.231 0.235 120 S C 1.862 176.336 174.600 -0.209 0.000 1.019 120 S CA 2.885 60.897 58.200 -0.314 0.000 0.982 120 S CB -0.387 62.290 63.200 -0.870 0.000 0.789 120 S HN 0.421 8.471 8.310 -0.219 0.129 0.490 121 A N 1.130 123.706 122.820 -0.406 0.000 2.076 121 A HA -0.174 3.982 4.320 -0.273 0.000 0.220 121 A C 1.111 178.453 177.584 -0.403 0.000 1.160 121 A CA 2.415 54.173 52.037 -0.465 0.000 0.653 121 A CB -0.455 18.153 19.000 -0.653 0.000 0.801 121 A HN -0.611 7.234 8.150 -0.465 0.026 0.455 122 F N -6.027 113.937 119.950 0.022 0.000 2.473 122 F HA -0.006 4.469 4.527 -0.087 0.000 0.294 122 F C -0.617 175.144 175.800 -0.065 0.000 1.103 122 F CA 0.441 58.406 58.000 -0.059 0.000 1.442 122 F CB 0.971 39.890 39.000 -0.135 0.000 1.097 122 F HN -0.382 7.496 8.300 -0.411 0.175 0.547 123 G N -5.133 103.818 108.800 0.252 0.000 2.338 123 G HA2 -0.123 3.915 3.960 0.130 0.000 0.295 123 G HA3 -0.123 3.951 3.960 0.189 0.000 0.295 123 G C -2.746 172.368 174.900 0.356 0.000 1.461 123 G CA -0.461 44.785 45.100 0.243 0.000 0.817 123 G HN -0.994 7.361 8.290 0.310 0.122 0.556 124 N N -0.573 118.282 118.700 0.258 0.000 2.518 124 N HA -0.010 4.810 4.740 0.134 0.000 0.266 124 N C -1.089 174.561 175.510 0.232 0.000 1.196 124 N CA -0.194 52.977 53.050 0.202 0.000 0.947 124 N CB 1.275 39.860 38.487 0.163 0.000 1.098 124 N HN 0.094 8.601 8.380 0.210 0.000 0.450 125 I N 3.174 123.843 120.570 0.165 0.000 2.404 125 I HA 0.257 4.534 4.170 -0.051 -0.138 0.293 125 I C -0.281 175.931 176.117 0.159 0.000 0.992 125 I CA -0.731 60.609 61.300 0.066 0.000 1.149 125 I CB 2.414 40.404 38.000 -0.016 0.000 1.315 125 I HN 0.229 8.594 8.210 0.258 0.000 0.446 126 L N 6.610 127.897 121.223 0.106 0.000 2.253 126 L HA 0.161 4.555 4.340 0.091 0.000 0.205 126 L C 0.563 177.474 176.870 0.069 0.000 1.078 126 L CA 0.034 54.934 54.840 0.100 0.000 0.805 126 L CB 0.029 42.157 42.059 0.116 0.000 0.963 126 L HN 0.848 9.025 8.230 0.084 0.104 0.459 127 S N -1.664 114.078 115.700 0.070 0.000 2.446 127 S HA 0.155 4.611 4.470 -0.022 0.000 0.230 127 S C -1.661 172.920 174.600 -0.032 0.000 1.051 127 S CA -0.311 57.880 58.200 -0.013 0.000 1.113 127 S CB 1.069 64.206 63.200 -0.104 0.000 1.184 127 S HN -0.547 7.827 8.310 0.105 0.000 0.435 128 C N 2.426 121.716 119.300 -0.017 0.000 2.365 128 C HA 0.950 5.557 4.460 -0.038 -0.169 0.349 128 C C -0.937 174.045 174.990 -0.012 0.000 1.191 128 C CA -2.957 56.042 59.018 -0.032 0.000 2.114 128 C CB 3.695 31.409 27.740 -0.043 0.000 2.367 128 C HN 0.068 8.299 8.230 0.002 0.000 0.530 129 K N 1.433 121.840 120.400 0.012 0.000 2.550 129 K HA 0.317 4.833 4.320 0.004 -0.194 0.252 129 K C -2.069 174.518 176.600 -0.021 0.000 0.943 129 K CA -0.921 55.389 56.287 0.037 0.000 0.806 129 K CB 3.579 36.165 32.500 0.143 0.000 1.289 129 K HN 0.740 8.994 8.250 0.005 0.000 0.435 130 V N 7.530 127.409 119.914 -0.059 0.000 2.334 130 V HA 0.207 4.216 4.120 -0.186 0.000 0.281 130 V C -1.199 174.813 176.094 -0.138 0.000 1.016 130 V CA -1.019 61.206 62.300 -0.126 0.000 0.832 130 V CB 1.112 32.873 31.823 -0.104 0.000 0.999 130 V HN 0.835 9.402 8.190 -0.040 -0.401 0.439 131 V N 8.462 128.235 119.914 -0.235 0.000 2.415 131 V HA -0.027 4.032 4.120 -0.102 0.000 0.267 131 V C -0.761 175.164 176.094 -0.281 0.000 1.042 131 V CA 0.166 62.325 62.300 -0.235 0.000 1.000 131 V CB -0.010 31.632 31.823 -0.302 0.000 1.015 131 V HN 0.107 8.095 8.190 -0.336 0.000 0.478 132 C N 7.411 126.620 119.300 -0.150 0.000 2.355 132 C HA 0.244 4.672 4.460 -0.146 -0.056 0.332 132 C C -0.553 174.386 174.990 -0.084 0.000 1.255 132 C CA -2.714 56.233 59.018 -0.117 0.000 1.792 132 C CB 2.459 30.155 27.740 -0.073 0.000 2.300 132 C HN 0.159 8.329 8.230 -0.100 0.000 0.515 133 D N 2.422 122.777 120.400 -0.074 0.000 2.423 133 D HA 0.004 4.626 4.640 -0.031 0.000 0.255 133 D C 0.960 177.244 176.300 -0.026 0.000 1.174 133 D CA -0.825 53.152 54.000 -0.039 0.000 1.008 133 D CB 0.905 41.689 40.800 -0.026 0.000 1.101 133 D HN 0.057 8.381 8.370 -0.087 -0.007 0.516 134 E N -1.887 118.305 120.200 -0.013 0.000 2.160 134 E HA -0.319 4.025 4.350 -0.011 0.000 0.195 134 E C -0.110 176.483 176.600 -0.010 0.000 0.991 134 E CA 2.333 58.727 56.400 -0.009 0.000 0.810 134 E CB -0.417 29.281 29.700 -0.004 0.000 0.742 134 E HN 0.438 8.793 8.360 -0.008 0.000 0.466 135 N N -2.300 116.393 118.700 -0.010 0.000 2.422 135 N HA -0.054 4.683 4.740 -0.006 0.000 0.181 135 N C -0.264 175.239 175.510 -0.013 0.000 1.080 135 N CA 0.724 53.770 53.050 -0.008 0.000 0.893 135 N CB 1.200 39.684 38.487 -0.004 0.000 0.973 135 N HN -0.282 8.525 8.380 -0.011 -0.434 0.456 136 G N -2.928 105.859 108.800 -0.021 0.000 4.172 136 G HA2 -0.143 3.803 3.960 -0.024 0.000 0.204 136 G HA3 -0.143 3.805 3.960 -0.021 0.000 0.204 136 G C -2.219 172.654 174.900 -0.045 0.000 1.256 136 G CA -0.021 45.063 45.100 -0.026 0.000 0.886 136 G HN -0.254 7.946 8.290 -0.024 0.075 0.344 137 S N -0.659 115.008 115.700 -0.055 0.000 2.543 137 S HA 0.176 4.607 4.470 -0.122 -0.034 0.274 137 S C -1.109 173.424 174.600 -0.111 0.000 1.149 137 S CA -0.836 57.304 58.200 -0.099 0.000 0.866 137 S CB 1.698 64.843 63.200 -0.092 0.000 1.111 137 S HN -0.285 8.204 8.310 -0.041 -0.204 0.457 138 K N 4.182 124.453 120.400 -0.216 0.000 2.432 138 K HA -0.100 4.182 4.320 -0.063 0.000 0.196 138 K C 0.756 177.299 176.600 -0.094 0.000 1.038 138 K CA 0.528 56.700 56.287 -0.190 0.000 0.986 138 K CB 0.405 32.688 32.500 -0.362 0.000 0.782 138 K HN 0.814 8.769 8.250 -0.303 0.113 0.485 139 G N -2.083 106.631 108.800 -0.143 0.000 2.135 139 G HA2 -0.328 3.638 3.960 0.010 0.000 0.183 139 G HA3 -0.328 3.706 3.960 0.123 0.000 0.183 139 G C -1.792 173.200 174.900 0.154 0.000 1.004 139 G CA -0.175 44.947 45.100 0.036 0.000 0.677 139 G HN -0.400 7.698 8.290 -0.229 0.055 0.512 140 Y N -5.940 114.332 120.300 -0.047 0.000 2.604 140 Y HA 0.788 5.410 4.550 -0.072 -0.116 0.331 140 Y C -2.745 172.979 175.900 -0.293 0.000 1.158 140 Y CA -2.735 55.298 58.100 -0.111 0.000 1.056 140 Y CB 1.413 39.849 38.460 -0.039 0.000 1.330 140 Y HN -0.888 7.108 8.280 -0.474 0.000 0.457 141 G N -2.278 106.339 108.800 -0.304 0.000 2.708 141 G HA2 0.778 4.472 3.960 -0.548 0.000 0.289 141 G HA3 0.778 4.552 3.960 -0.302 0.005 0.289 141 G C -3.374 171.135 174.900 -0.652 0.000 1.416 141 G CA -1.040 43.765 45.100 -0.493 0.000 0.829 141 G HN 0.564 8.640 8.290 -0.161 0.117 0.480 142 F N -3.873 116.141 119.950 0.106 0.000 2.578 142 F HA 0.686 5.504 4.527 0.255 -0.137 0.311 142 F C -1.498 174.281 175.800 -0.035 0.000 1.094 142 F CA -1.470 56.622 58.000 0.153 0.000 0.923 142 F CB 4.528 43.680 39.000 0.253 0.000 1.230 142 F HN 0.824 8.969 8.300 -0.077 0.109 0.450 143 V N -0.572 119.431 119.914 0.149 0.000 2.495 143 V HA 0.251 4.297 4.120 -0.124 0.000 0.298 143 V C -1.683 174.465 176.094 0.090 0.000 1.031 143 V CA -1.275 60.989 62.300 -0.059 0.000 0.871 143 V CB 2.517 34.168 31.823 -0.286 0.000 0.988 143 V HN 0.551 8.914 8.190 0.288 0.000 0.432 144 H N 7.674 126.654 119.070 -0.150 0.000 2.623 144 H HA 0.212 4.749 4.556 -0.031 0.000 0.299 144 H C -1.497 173.770 175.328 -0.103 0.000 1.052 144 H CA -2.141 53.855 56.048 -0.088 0.000 1.231 144 H CB 1.282 30.999 29.762 -0.075 0.000 1.389 144 H HN 0.134 8.327 8.280 0.013 0.095 0.469 145 F N 4.595 124.585 119.950 0.067 0.000 2.396 145 F HA 0.125 4.835 4.527 0.108 -0.118 0.343 145 F C 0.932 176.743 175.800 0.018 0.000 1.104 145 F CA 0.411 58.451 58.000 0.067 0.000 1.161 145 F CB 1.237 40.282 39.000 0.075 0.000 1.146 145 F HN -0.009 8.301 8.300 0.209 0.115 0.522 146 E N 4.500 124.869 120.200 0.281 0.000 2.070 146 E HA -0.292 4.124 4.350 0.110 0.000 0.197 146 E C 0.026 176.699 176.600 0.122 0.000 1.004 146 E CA 3.093 59.590 56.400 0.162 0.000 0.805 146 E CB 0.514 30.310 29.700 0.160 0.000 0.744 146 E HN 0.762 9.218 8.360 0.352 0.115 0.451 147 T N -4.245 110.397 114.554 0.146 0.000 2.855 147 T HA 0.210 4.587 4.350 0.046 0.000 0.281 147 T C 0.293 175.016 174.700 0.038 0.000 1.007 147 T CA -2.197 59.942 62.100 0.064 0.000 1.009 147 T CB 2.431 71.317 68.868 0.031 0.000 0.983 147 T HN -0.372 7.999 8.240 0.228 0.006 0.455 148 Q N 4.126 123.932 119.800 0.009 0.000 2.084 148 Q HA -0.446 3.904 4.340 0.016 0.000 0.202 148 Q C 1.815 177.781 176.000 -0.055 0.000 0.978 148 Q CA 3.908 59.707 55.803 -0.007 0.000 0.844 148 Q CB -0.411 28.323 28.738 -0.007 0.000 0.898 148 Q HN 0.755 9.029 8.270 0.008 0.000 0.426 149 E N -3.128 117.031 120.200 -0.069 0.000 2.106 149 E HA -0.258 4.039 4.350 -0.089 0.000 0.192 149 E C 1.393 177.879 176.600 -0.189 0.000 0.984 149 E CA 2.394 58.734 56.400 -0.100 0.000 0.806 149 E CB -0.694 28.965 29.700 -0.069 0.000 0.750 149 E HN 0.404 8.723 8.360 -0.045 0.014 0.458 150 A N -0.527 122.139 122.820 -0.257 0.000 1.972 150 A HA -0.260 3.855 4.320 -0.342 0.000 0.219 150 A C 1.838 178.855 177.584 -0.945 0.000 1.169 150 A CA 2.951 54.682 52.037 -0.510 0.000 0.635 150 A CB -0.888 17.821 19.000 -0.485 0.000 0.810 150 A HN -0.320 7.712 8.150 -0.170 0.015 0.446 151 A N -1.818 120.567 122.820 -0.724 0.000 1.902 151 A HA -0.335 3.642 4.320 -0.571 0.000 0.217 151 A C 2.145 179.594 177.584 -0.225 0.000 1.181 151 A CA 2.966 54.771 52.037 -0.387 0.000 0.623 151 A CB -0.758 18.283 19.000 0.069 0.000 0.818 151 A HN -0.483 7.402 8.150 -0.418 0.015 0.443 152 E N -1.809 118.276 120.200 -0.193 0.000 2.110 152 E HA -0.422 3.866 4.350 -0.105 0.000 0.193 152 E C 2.716 179.180 176.600 -0.227 0.000 0.988 152 E CA 3.223 59.532 56.400 -0.152 0.000 0.804 152 E CB -0.255 29.379 29.700 -0.110 0.000 0.745 152 E HN -0.608 7.562 8.360 -0.187 0.078 0.458 153 R N -1.063 119.254 120.500 -0.305 0.000 2.073 153 R HA -0.313 3.843 4.340 -0.307 0.000 0.234 153 R C 2.341 178.249 176.300 -0.654 0.000 1.134 153 R CA 3.170 59.035 56.100 -0.393 0.000 0.952 153 R CB -0.315 29.786 30.300 -0.332 0.000 0.850 153 R HN -0.229 7.779 8.270 -0.304 0.079 0.433 154 A N -0.109 122.300 122.820 -0.686 0.000 1.940 154 A HA -0.234 3.121 4.320 -1.608 0.000 0.219 154 A C 2.329 179.672 177.584 -0.402 0.000 1.176 154 A CA 2.995 54.612 52.037 -0.700 0.000 0.631 154 A CB -0.956 18.122 19.000 0.131 0.000 0.814 154 A HN -0.077 7.653 8.150 -0.579 0.073 0.446 155 I N -1.562 118.870 120.570 -0.231 0.000 2.142 155 I HA -0.632 3.444 4.170 -0.157 0.000 0.240 155 I C 1.958 177.924 176.117 -0.251 0.000 1.078 155 I CA 4.267 65.453 61.300 -0.191 0.000 1.343 155 I CB -0.130 37.791 38.000 -0.132 0.000 1.046 155 I HN -0.124 7.952 8.210 -0.209 0.008 0.405 156 E N -1.570 118.477 120.200 -0.255 0.000 2.051 156 E HA -0.370 3.872 4.350 -0.179 0.000 0.192 156 E C 1.339 177.788 176.600 -0.251 0.000 0.991 156 E CA 2.440 58.708 56.400 -0.219 0.000 0.799 156 E CB -0.318 29.272 29.700 -0.183 0.000 0.748 156 E HN -0.531 7.675 8.360 -0.257 0.000 0.449 157 K N -2.257 117.914 120.400 -0.381 0.000 2.116 157 K HA -0.152 4.028 4.320 -0.234 0.000 0.203 157 K C 1.428 177.844 176.600 -0.307 0.000 1.052 157 K CA 1.244 57.306 56.287 -0.376 0.000 0.952 157 K CB 0.519 32.632 32.500 -0.645 0.000 0.729 157 K HN -0.135 7.825 8.250 -0.485 0.000 0.446 158 M N -4.480 114.886 119.600 -0.390 0.000 2.486 158 M HA 0.065 4.418 4.480 -0.212 0.000 0.264 158 M C -0.089 176.115 176.300 -0.161 0.000 1.125 158 M CA -1.115 54.015 55.300 -0.284 0.000 1.144 158 M CB 0.319 32.634 32.600 -0.475 0.000 1.353 158 M HN -0.187 7.709 8.290 -0.481 0.105 0.466 159 N N -0.034 118.552 118.700 -0.189 0.000 2.440 159 N HA -0.319 4.462 4.740 -0.167 -0.141 0.265 159 N C 1.401 176.862 175.510 -0.081 0.000 1.239 159 N CA 1.891 54.835 53.050 -0.177 0.000 0.909 159 N CB -0.025 38.287 38.487 -0.293 0.000 1.066 159 N HN -0.712 7.527 8.380 -0.235 0.000 0.474 160 G N 6.139 114.933 108.800 -0.010 0.000 2.141 160 G HA2 -0.355 3.640 3.960 0.059 0.000 0.231 160 G HA3 -0.355 3.612 3.960 0.012 0.000 0.231 160 G C -0.474 174.432 174.900 0.010 0.000 0.984 160 G CA 0.157 45.270 45.100 0.022 0.000 0.660 160 G HN 0.787 9.084 8.290 0.012 0.000 0.525 161 M N -0.388 119.213 119.600 0.001 0.000 2.654 161 M HA 0.350 4.831 4.480 0.002 0.000 0.310 161 M C -1.178 175.136 176.300 0.023 0.000 1.211 161 M CA -2.504 52.798 55.300 0.003 0.000 0.947 161 M CB 2.126 34.715 32.600 -0.017 0.000 1.647 161 M HN -0.429 7.811 8.290 -0.007 0.046 0.481 162 L N -0.122 121.114 121.223 0.022 0.000 2.264 162 L HA 0.220 4.657 4.340 0.037 -0.075 0.289 162 L C -0.161 176.730 176.870 0.035 0.000 1.044 162 L CA -0.587 54.271 54.840 0.030 0.000 0.807 162 L CB 0.202 42.275 42.059 0.023 0.000 1.192 162 L HN 0.194 8.433 8.230 0.014 0.000 0.425 163 L N 6.779 128.032 121.223 0.050 0.000 2.283 163 L HA 0.209 4.580 4.340 0.052 0.000 0.281 163 L C -0.471 176.427 176.870 0.047 0.000 1.033 163 L CA -0.415 54.461 54.840 0.059 0.000 0.848 163 L CB -0.322 41.795 42.059 0.097 0.000 1.226 163 L HN 1.081 9.234 8.230 0.054 0.109 0.429 164 N N 3.580 122.301 118.700 0.036 0.000 2.884 164 N HA -0.366 4.389 4.740 0.024 0.000 0.210 164 N C -0.646 174.878 175.510 0.023 0.000 0.941 164 N CA 2.447 55.514 53.050 0.028 0.000 1.131 164 N CB -0.630 37.874 38.487 0.029 0.000 0.965 164 N HN 0.743 9.143 8.380 0.033 0.000 0.591 165 D N -5.064 115.352 120.400 0.026 0.000 2.425 165 D HA -0.063 4.589 4.640 0.020 0.000 0.724 165 D C -1.548 174.767 176.300 0.026 0.000 0.518 165 D CA 0.637 54.650 54.000 0.022 0.000 1.232 165 D CB 0.955 41.766 40.800 0.019 0.000 1.282 165 D HN -0.224 8.019 8.370 0.031 0.145 0.336 166 R N 0.133 120.653 120.500 0.033 0.000 2.494 166 R HA 0.333 4.693 4.340 0.034 0.000 0.305 166 R C -1.504 174.824 176.300 0.047 0.000 0.959 166 R CA -1.293 54.829 56.100 0.038 0.000 0.864 166 R CB 2.459 32.782 30.300 0.039 0.000 1.159 166 R HN -0.590 7.701 8.270 0.035 0.000 0.446 167 K N 5.408 125.837 120.400 0.047 0.000 2.349 167 K HA 0.352 4.905 4.320 0.049 -0.203 0.288 167 K C 0.030 176.675 176.600 0.076 0.000 1.058 167 K CA 0.166 56.486 56.287 0.055 0.000 0.953 167 K CB 0.570 33.100 32.500 0.050 0.000 0.997 167 K HN 0.336 8.612 8.250 0.043 0.000 0.477 168 V N 1.704 121.667 119.914 0.083 0.000 2.612 168 V HA 0.574 4.955 4.120 0.111 -0.194 0.301 168 V C -1.715 174.449 176.094 0.117 0.000 1.046 168 V CA -2.619 59.744 62.300 0.104 0.000 0.946 168 V CB 1.692 33.587 31.823 0.121 0.000 1.003 168 V HN 0.813 9.043 8.190 0.068 0.000 0.459 169 F N 5.871 125.786 119.950 -0.058 0.000 2.388 169 F HA 0.735 5.472 4.527 -0.072 -0.254 0.358 169 F C -1.686 173.977 175.800 -0.227 0.000 1.122 169 F CA -2.418 55.512 58.000 -0.116 0.000 1.056 169 F CB 2.552 41.483 39.000 -0.115 0.000 1.155 169 F HN 0.510 8.806 8.300 0.186 0.116 0.461 170 V N 8.938 128.442 119.914 -0.684 0.000 2.417 170 V HA 0.878 4.941 4.120 -0.471 -0.226 0.291 170 V C -0.786 174.880 176.094 -0.713 0.000 1.024 170 V CA -1.633 60.358 62.300 -0.516 0.000 0.861 170 V CB 2.629 34.386 31.823 -0.110 0.000 0.985 170 V HN 0.222 8.194 8.190 -0.672 -0.186 0.436 171 G N 4.932 113.448 108.800 -0.474 0.000 2.788 171 G HA2 0.338 4.163 3.960 -0.226 0.000 0.293 171 G HA3 0.338 4.208 3.960 -0.151 0.000 0.293 171 G C -2.485 172.503 174.900 0.147 0.000 1.392 171 G CA -0.788 44.198 45.100 -0.190 0.000 0.810 171 G HN 0.597 8.640 8.290 -0.412 0.000 0.508 172 R N -0.834 119.785 120.500 0.199 0.000 2.442 172 R HA -0.052 4.439 4.340 0.251 0.000 0.291 172 R C -0.446 176.074 176.300 0.367 0.000 1.069 172 R CA -0.305 55.947 56.100 0.253 0.000 1.022 172 R CB -0.007 30.395 30.300 0.170 0.000 0.976 172 R HN 0.195 8.557 8.270 0.154 0.000 0.443 173 F N 6.915 127.015 119.950 0.250 0.000 2.541 173 F HA -0.105 4.617 4.527 0.325 0.000 0.347 173 F C -1.357 174.517 175.800 0.122 0.000 1.242 173 F CA -0.572 57.572 58.000 0.239 0.000 1.123 173 F CB -0.139 38.998 39.000 0.228 0.000 1.354 173 F HN -0.199 8.388 8.300 0.478 0.000 0.621 174 K N 8.681 129.098 120.400 0.028 0.000 2.231 174 K HA 0.112 4.506 4.320 0.123 0.000 0.275 174 K C -0.325 176.197 176.600 -0.130 0.000 1.105 174 K CA -1.007 55.289 56.287 0.014 0.000 0.931 174 K CB 0.088 32.590 32.500 0.004 0.000 1.296 174 K HN -0.395 7.832 8.250 -0.039 0.000 0.446 175 S N 6.429 122.152 115.700 0.038 0.000 2.368 175 S HA -0.210 4.147 4.470 -0.189 0.000 0.225 175 S C 0.588 175.159 174.600 -0.048 0.000 1.030 175 S CA 2.303 60.514 58.200 0.018 0.000 0.999 175 S CB 0.567 63.922 63.200 0.259 0.000 0.844 175 S HN 0.479 8.920 8.310 0.218 0.000 0.459 176 R N -2.182 118.310 120.500 -0.014 0.000 5.601 176 R HA 0.012 4.321 4.340 -0.053 0.000 0.052 176 R C -2.613 173.682 176.300 -0.008 0.000 0.760 176 R CA 0.887 56.972 56.100 -0.025 0.000 1.372 176 R CB 1.112 31.403 30.300 -0.014 0.000 1.166 176 R HN -0.380 7.962 8.270 0.020 -0.060 0.408 177 K N 0.806 121.210 120.400 0.007 0.000 3.009 177 K HA 0.090 4.418 4.320 0.013 0.000 0.228 177 K C -2.103 174.506 176.600 0.016 0.000 1.307 177 K CA 0.654 56.947 56.287 0.010 0.000 0.882 177 K CB 0.191 32.692 32.500 0.001 0.000 1.275 177 K HN -0.109 8.149 8.250 0.014 0.000 0.551 178 E N 0.903 121.118 120.200 0.025 0.000 2.207 178 E HA 0.203 4.564 4.350 0.019 0.000 0.270 178 E C 0.123 176.737 176.600 0.024 0.000 0.927 178 E CA -0.611 55.804 56.400 0.025 0.000 0.799 178 E CB 1.249 30.969 29.700 0.034 0.000 1.172 178 E HN -0.022 8.358 8.360 0.032 0.000 0.404 179 R N 0.639 121.151 120.500 0.019 0.000 2.093 179 R HA -0.110 4.241 4.340 0.017 0.000 0.224 179 R C -0.088 176.223 176.300 0.018 0.000 1.101 179 R CA 0.899 57.008 56.100 0.017 0.000 0.979 179 R CB 0.232 30.540 30.300 0.012 0.000 0.877 179 R HN 0.262 8.542 8.270 0.017 0.000 0.441 180 E N 0.870 121.081 120.200 0.019 0.000 1.996 180 E HA 0.082 4.442 4.350 0.016 0.000 0.280 180 E C -1.960 174.655 176.600 0.025 0.000 1.092 180 E CA -0.625 55.785 56.400 0.018 0.000 0.862 180 E CB 0.123 29.831 29.700 0.014 0.000 1.066 180 E HN -0.176 8.195 8.360 0.018 0.000 0.396 181 A N 4.532 127.368 122.820 0.027 0.000 2.577 181 A HA 0.304 4.724 4.320 0.037 -0.078 0.297 181 A C -1.727 175.877 177.584 0.034 0.000 1.060 181 A CA 0.051 52.111 52.037 0.038 0.000 0.697 181 A CB 2.104 21.136 19.000 0.054 0.000 1.281 181 A HN 0.009 8.173 8.150 0.023 0.000 0.402 182 E N 0.000 120.221 120.200 0.035 0.000 2.725 182 E HA 0.000 4.367 4.350 0.029 0.000 0.291 182 E CA 0.000 56.418 56.400 0.031 0.000 0.976 182 E CB 0.000 29.709 29.700 0.015 0.000 0.812 182 E HN 0.000 8.263 8.360 0.037 0.119 0.440