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 2dof_1_A DATA FIRST_RESID 881 DATA SEQUENCE GSSGSSGDRE REQHKREEAI QNFKALLSDM VRSSDVSWSD TRRTLRKDHR DATA SEQUENCE WESGSLLERE EKEKLFNEHI EALTKKKRES GPSSG 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 881 G HA2 0.000 nan 3.960 nan 0.000 0.244 881 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 881 G C 0.000 174.904 174.900 0.006 0.000 0.946 881 G CA 0.000 45.103 45.100 0.005 0.000 0.502 882 S N 0.997 116.701 115.700 0.006 0.000 2.596 882 S HA -0.035 4.439 4.470 0.006 0.000 0.298 882 S C 0.982 175.587 174.600 0.009 0.000 1.255 882 S CA 0.059 58.263 58.200 0.007 0.000 1.083 882 S CB 1.127 64.331 63.200 0.007 0.000 0.837 882 S HN -0.187 8.127 8.310 0.006 0.000 0.499 883 S N 4.106 119.811 115.700 0.008 0.000 2.351 883 S HA -0.139 4.337 4.470 0.010 0.000 0.220 883 S C 1.238 175.845 174.600 0.012 0.000 1.035 883 S CA 1.562 59.768 58.200 0.009 0.000 1.031 883 S CB -0.001 63.203 63.200 0.008 0.000 0.928 883 S HN 0.202 8.516 8.310 0.007 0.000 0.433 884 G N 3.074 111.881 108.800 0.011 0.000 2.321 884 G HA2 -0.101 3.866 3.960 0.013 0.000 0.237 884 G HA3 -0.101 3.866 3.960 0.012 0.000 0.237 884 G C -1.108 173.802 174.900 0.017 0.000 1.282 884 G CA 0.204 45.312 45.100 0.013 0.000 0.886 884 G HN -0.258 8.038 8.290 0.009 0.000 0.528 885 S N 3.143 118.857 115.700 0.023 0.000 2.499 885 S HA 0.128 4.617 4.470 0.031 0.000 0.279 885 S C -0.157 174.463 174.600 0.033 0.000 1.219 885 S CA 0.229 58.449 58.200 0.033 0.000 1.062 885 S CB 0.541 63.769 63.200 0.048 0.000 0.978 885 S HN 0.163 8.486 8.310 0.021 0.000 0.489 886 S N 4.710 120.428 115.700 0.030 0.000 2.565 886 S HA 0.192 4.680 4.470 0.031 0.000 0.269 886 S C -0.933 173.677 174.600 0.017 0.000 1.153 886 S CA -0.378 57.837 58.200 0.025 0.000 0.835 886 S CB 1.411 64.621 63.200 0.017 0.000 1.122 886 S HN 0.243 8.570 8.310 0.028 0.000 0.462 887 G N 0.939 109.747 108.800 0.013 0.000 2.612 887 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 887 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.686 887 G C -1.283 173.611 174.900 -0.010 0.000 1.274 887 G CA -0.671 44.429 45.100 -0.000 0.000 0.849 887 G HN -0.206 8.094 8.290 0.017 0.000 0.595 888 D N 0.584 120.970 120.400 -0.023 0.000 2.706 888 D HA 0.174 4.787 4.640 -0.045 0.000 0.236 888 D C 0.686 176.941 176.300 -0.075 0.000 1.231 888 D CA -0.429 53.545 54.000 -0.043 0.000 0.828 888 D CB -0.440 40.343 40.800 -0.029 0.000 1.015 888 D HN 0.191 8.550 8.370 -0.019 0.000 0.484 889 R N -0.675 119.776 120.500 -0.083 0.000 2.080 889 R HA -0.239 4.060 4.340 -0.068 0.000 0.236 889 R C 0.516 176.721 176.300 -0.158 0.000 1.137 889 R CA 1.829 57.873 56.100 -0.094 0.000 0.943 889 R CB 0.250 30.507 30.300 -0.071 0.000 0.846 889 R HN 0.280 8.416 8.270 -0.063 0.096 0.431 890 E N -2.047 117.969 120.200 -0.306 0.000 2.207 890 E HA 0.166 4.356 4.350 -0.267 0.000 0.250 890 E C -0.999 175.234 176.600 -0.613 0.000 0.890 890 E CA -0.510 55.607 56.400 -0.471 0.000 0.749 890 E CB 0.364 29.701 29.700 -0.605 0.000 1.193 890 E HN 0.033 8.198 8.360 -0.325 0.000 0.423 891 R N 1.967 122.317 120.500 -0.250 0.000 2.167 891 R HA 0.161 4.453 4.340 -0.080 0.000 0.195 891 R C 0.617 176.904 176.300 -0.022 0.000 1.027 891 R CA 1.277 57.315 56.100 -0.103 0.000 1.114 891 R CB 1.161 31.428 30.300 -0.053 0.000 1.075 891 R HN 0.302 8.466 8.270 -0.177 0.000 0.538 892 E N 1.687 121.865 120.200 -0.035 0.000 2.019 892 E HA -0.464 3.886 4.350 -0.001 0.000 0.208 892 E C 2.255 178.868 176.600 0.022 0.000 1.030 892 E CA 3.220 59.616 56.400 -0.007 0.000 0.856 892 E CB -0.985 28.705 29.700 -0.017 0.000 0.781 892 E HN 0.254 8.578 8.360 -0.060 0.000 0.471 893 Q N -1.818 117.997 119.800 0.025 0.000 2.014 893 Q HA -0.388 3.974 4.340 0.038 0.000 0.207 893 Q C 2.149 178.226 176.000 0.129 0.000 0.993 893 Q CA 3.701 59.541 55.803 0.062 0.000 0.850 893 Q CB -0.334 28.444 28.738 0.067 0.000 0.916 893 Q HN 0.247 8.516 8.270 -0.003 0.000 0.417 894 H N -0.812 118.255 119.070 -0.005 0.000 2.297 894 H HA -0.454 4.102 4.556 -0.001 0.000 0.289 894 H C 2.486 177.812 175.328 -0.003 0.000 1.105 894 H CA 2.752 58.798 56.048 -0.002 0.000 1.219 894 H CB -0.247 29.515 29.762 -0.001 0.000 1.351 894 H HN 0.082 8.489 8.280 0.211 0.000 0.481 895 K N -2.878 117.603 120.400 0.134 0.000 2.052 895 K HA -0.350 4.006 4.320 0.060 0.000 0.215 895 K C 2.728 179.348 176.600 0.033 0.000 1.053 895 K CA 3.203 59.528 56.287 0.063 0.000 0.934 895 K CB -0.601 31.924 32.500 0.041 0.000 0.717 895 K HN -0.115 8.227 8.250 0.145 -0.005 0.450 896 R N -1.048 119.469 120.500 0.028 0.000 2.062 896 R HA -0.378 3.958 4.340 -0.008 0.000 0.231 896 R C 2.094 178.394 176.300 0.000 0.000 1.136 896 R CA 3.226 59.328 56.100 0.003 0.000 0.948 896 R CB -0.118 30.179 30.300 -0.005 0.000 0.845 896 R HN -0.083 8.128 8.270 0.040 0.083 0.430 897 E N -1.222 118.983 120.200 0.008 0.000 2.113 897 E HA -0.449 3.896 4.350 -0.009 0.000 0.210 897 E C 2.372 178.962 176.600 -0.016 0.000 1.040 897 E CA 2.859 59.252 56.400 -0.011 0.000 0.847 897 E CB -0.849 28.831 29.700 -0.032 0.000 0.755 897 E HN -0.179 8.199 8.360 0.029 0.000 0.459 898 E N -1.191 118.997 120.200 -0.020 0.000 2.086 898 E HA -0.376 3.961 4.350 -0.023 0.000 0.200 898 E C 2.395 179.004 176.600 0.016 0.000 1.012 898 E CA 2.767 59.160 56.400 -0.011 0.000 0.812 898 E CB -0.349 29.348 29.700 -0.006 0.000 0.743 898 E HN -0.199 8.153 8.360 -0.018 -0.003 0.453 899 A N -0.772 122.058 122.820 0.018 0.000 1.908 899 A HA -0.253 4.100 4.320 0.056 0.000 0.218 899 A C 2.156 179.781 177.584 0.070 0.000 1.181 899 A CA 2.965 55.024 52.037 0.037 0.000 0.627 899 A CB -0.921 18.079 19.000 -0.000 0.000 0.818 899 A HN -0.036 8.023 8.150 0.007 0.095 0.445 900 I N -0.581 120.005 120.570 0.027 0.000 2.076 900 I HA -0.719 3.456 4.170 0.007 0.000 0.237 900 I C 1.856 178.030 176.117 0.096 0.000 1.059 900 I CA 4.567 65.887 61.300 0.034 0.000 1.317 900 I CB -0.438 37.560 38.000 -0.002 0.000 1.037 900 I HN -0.445 7.685 8.210 0.004 0.082 0.398 901 Q N -2.022 117.814 119.800 0.059 0.000 2.077 901 Q HA -0.430 3.949 4.340 0.065 0.000 0.206 901 Q C 2.925 178.973 176.000 0.080 0.000 0.989 901 Q CA 3.056 58.895 55.803 0.059 0.000 0.853 901 Q CB -0.739 28.013 28.738 0.024 0.000 0.907 901 Q HN -0.314 7.975 8.270 0.031 0.000 0.418 902 N N -0.069 118.678 118.700 0.079 0.000 2.104 902 N HA -0.305 4.463 4.740 0.047 0.000 0.190 902 N C 2.195 177.766 175.510 0.102 0.000 1.024 902 N CA 3.344 56.439 53.050 0.074 0.000 0.853 902 N CB -0.092 38.435 38.487 0.067 0.000 1.008 902 N HN -0.138 8.282 8.380 0.066 0.000 0.424 903 F N 1.758 121.715 119.950 0.011 0.000 2.069 903 F HA -0.401 4.154 4.527 0.046 0.000 0.298 903 F C 1.407 177.228 175.800 0.035 0.000 1.113 903 F CA 4.264 62.281 58.000 0.030 0.000 1.214 903 F CB 0.222 39.231 39.000 0.016 0.000 0.978 903 F HN 0.352 8.617 8.300 0.275 0.199 0.474 904 K N -1.271 119.281 120.400 0.254 0.000 2.020 904 K HA -0.515 3.909 4.320 0.173 0.000 0.212 904 K C 2.305 178.905 176.600 0.000 0.000 1.050 904 K CA 3.626 59.994 56.287 0.136 0.000 0.929 904 K CB -0.693 31.888 32.500 0.135 0.000 0.714 904 K HN -0.340 8.085 8.250 0.292 0.000 0.443 905 A N -1.242 121.588 122.820 0.016 0.000 1.917 905 A HA -0.229 4.093 4.320 0.004 0.000 0.219 905 A C 2.056 179.606 177.584 -0.055 0.000 1.182 905 A CA 2.954 54.986 52.037 -0.008 0.000 0.633 905 A CB -0.694 18.313 19.000 0.010 0.000 0.819 905 A HN -0.329 7.851 8.150 0.050 0.000 0.448 906 L N -1.430 119.741 121.223 -0.085 0.000 2.131 906 L HA -0.301 3.996 4.340 -0.072 0.000 0.210 906 L C 1.691 178.457 176.870 -0.172 0.000 1.092 906 L CA 2.950 57.717 54.840 -0.122 0.000 0.759 906 L CB -0.141 41.822 42.059 -0.160 0.000 0.903 906 L HN -0.312 7.798 8.230 -0.067 0.079 0.435 907 L N -1.976 119.098 121.223 -0.248 0.000 2.056 907 L HA -0.460 3.762 4.340 -0.198 0.000 0.207 907 L C 2.312 178.933 176.870 -0.415 0.000 1.078 907 L CA 3.563 58.215 54.840 -0.312 0.000 0.749 907 L CB -0.730 41.121 42.059 -0.346 0.000 0.901 907 L HN -0.130 7.829 8.230 -0.233 0.132 0.433 908 S N -0.672 114.796 115.700 -0.387 0.000 2.355 908 S HA -0.372 4.125 4.470 0.044 0.000 0.222 908 S C 1.916 176.529 174.600 0.021 0.000 1.031 908 S CA 3.127 61.281 58.200 -0.075 0.000 0.993 908 S CB -0.191 63.067 63.200 0.097 0.000 0.859 908 S HN -0.294 7.834 8.310 -0.303 0.000 0.453 909 D N 1.356 121.746 120.400 -0.017 0.000 2.078 909 D HA -0.246 4.406 4.640 0.021 0.000 0.193 909 D C 2.605 178.907 176.300 0.004 0.000 0.990 909 D CA 3.222 57.223 54.000 0.002 0.000 0.827 909 D CB 0.149 40.943 40.800 -0.009 0.000 0.975 909 D HN -0.163 8.178 8.370 -0.048 0.000 0.451 910 M N -2.118 117.470 119.600 -0.020 0.000 2.064 910 M HA -0.184 4.290 4.480 -0.009 0.000 0.260 910 M C 1.727 178.038 176.300 0.019 0.000 1.073 910 M CA 2.124 57.416 55.300 -0.015 0.000 1.124 910 M CB 0.537 33.110 32.600 -0.046 0.000 1.326 910 M HN -0.117 8.145 8.290 -0.046 0.000 0.410 911 V N -1.225 118.715 119.914 0.042 0.000 2.154 911 V HA 0.131 4.326 4.120 0.126 0.000 0.265 911 V C -0.988 175.249 176.094 0.239 0.000 1.293 911 V CA -2.083 60.305 62.300 0.147 0.000 1.205 911 V CB -2.684 29.295 31.823 0.260 0.000 1.306 911 V HN -0.046 8.040 8.190 -0.008 0.099 0.479 912 R N 3.027 123.627 120.500 0.166 0.000 2.193 912 R HA -0.145 4.429 4.340 0.246 -0.087 0.213 912 R C -0.318 176.068 176.300 0.144 0.000 1.055 912 R CA 1.792 57.996 56.100 0.173 0.000 0.995 912 R CB 0.251 30.608 30.300 0.095 0.000 0.893 912 R HN -0.699 7.595 8.270 0.109 0.041 0.459 913 S N -3.770 112.007 115.700 0.130 0.000 2.681 913 S HA 0.052 4.555 4.470 0.055 0.000 0.270 913 S C -0.248 174.405 174.600 0.089 0.000 1.209 913 S CA -0.123 58.130 58.200 0.087 0.000 0.988 913 S CB 1.610 64.856 63.200 0.077 0.000 1.006 913 S HN -0.269 8.086 8.310 0.137 0.037 0.558 914 S N -2.004 113.720 115.700 0.040 0.000 2.780 914 S HA 0.110 4.587 4.470 0.011 0.000 0.248 914 S C -0.794 173.829 174.600 0.038 0.000 1.036 914 S CA 0.324 58.528 58.200 0.007 0.000 1.061 914 S CB 1.293 64.456 63.200 -0.062 0.000 1.037 914 S HN 0.135 8.464 8.310 0.032 0.000 0.584 915 D N 1.230 121.667 120.400 0.062 0.000 2.587 915 D HA 0.269 4.942 4.640 0.055 0.000 0.233 915 D C -0.667 175.691 176.300 0.097 0.000 1.213 915 D CA 0.332 54.371 54.000 0.064 0.000 0.827 915 D CB 0.773 41.599 40.800 0.044 0.000 1.006 915 D HN -0.109 8.299 8.370 0.064 0.000 0.490 916 V N -3.811 116.198 119.914 0.159 0.000 3.103 916 V HA 0.336 4.534 4.120 0.131 0.000 0.318 916 V C -1.565 174.712 176.094 0.305 0.000 1.114 916 V CA -2.921 59.499 62.300 0.200 0.000 1.020 916 V CB 2.909 34.865 31.823 0.222 0.000 1.085 916 V HN -0.773 7.425 8.190 0.173 0.096 0.446 917 S N 0.109 115.952 115.700 0.239 0.000 2.593 917 S HA 0.276 4.982 4.470 0.394 0.000 0.297 917 S C 0.668 175.386 174.600 0.197 0.000 1.112 917 S CA -2.303 56.065 58.200 0.279 0.000 1.043 917 S CB 2.188 65.480 63.200 0.153 0.000 1.054 917 S HN -0.198 8.194 8.310 0.138 0.000 0.516 918 W N 5.706 127.068 121.300 0.103 0.000 2.311 918 W HA -0.374 3.648 4.660 -1.064 0.000 0.326 918 W C 0.605 176.964 176.519 -0.267 0.000 1.239 918 W CA 3.242 60.431 57.345 -0.260 0.000 1.258 918 W CB -0.011 29.481 29.460 0.054 0.000 1.165 918 W HN 0.661 9.198 8.180 0.595 0.000 0.466 919 S N -1.480 114.030 115.700 -0.318 0.000 2.422 919 S HA -0.532 3.571 4.470 -0.612 0.000 0.248 919 S C 1.236 175.543 174.600 -0.489 0.000 1.069 919 S CA 4.594 62.534 58.200 -0.434 0.000 1.214 919 S CB -1.249 61.864 63.200 -0.145 0.000 1.122 919 S HN 0.243 8.599 8.310 0.077 0.000 0.432 920 D N -1.223 118.997 120.400 -0.300 0.000 2.126 920 D HA -0.338 4.158 4.640 -0.240 0.000 0.190 920 D C 2.336 178.406 176.300 -0.384 0.000 1.001 920 D CA 3.467 57.307 54.000 -0.267 0.000 0.841 920 D CB -0.542 40.172 40.800 -0.144 0.000 0.949 920 D HN 0.030 8.286 8.370 -0.189 0.000 0.446 921 T N 2.639 116.898 114.554 -0.492 0.000 2.555 921 T HA -0.425 3.703 4.350 -0.370 0.000 0.264 921 T C 1.505 175.782 174.700 -0.705 0.000 1.083 921 T CA 4.452 66.202 62.100 -0.583 0.000 1.179 921 T CB -0.253 68.050 68.868 -0.940 0.000 0.863 921 T HN -0.196 7.712 8.240 -0.459 0.057 0.412 922 R N 1.091 120.908 120.500 -1.140 0.000 2.162 922 R HA -0.526 3.288 4.340 -0.877 0.000 0.245 922 R C 2.051 177.856 176.300 -0.826 0.000 1.129 922 R CA 3.455 58.889 56.100 -1.111 0.000 0.940 922 R CB -0.112 29.283 30.300 -1.509 0.000 0.875 922 R HN 0.046 7.388 8.270 -1.547 0.000 0.437 923 R N -2.296 117.811 120.500 -0.654 0.000 2.096 923 R HA -0.277 3.772 4.340 -0.485 0.000 0.240 923 R C 2.467 178.482 176.300 -0.474 0.000 1.139 923 R CA 3.102 58.907 56.100 -0.492 0.000 0.952 923 R CB -0.675 29.413 30.300 -0.353 0.000 0.854 923 R HN -0.107 7.758 8.270 -0.675 0.000 0.436 924 T N 1.571 115.872 114.554 -0.423 0.000 2.708 924 T HA -0.261 3.922 4.350 -0.278 0.000 0.266 924 T C 2.694 177.164 174.700 -0.384 0.000 1.037 924 T CA 4.320 66.221 62.100 -0.332 0.000 1.146 924 T CB -0.357 68.362 68.868 -0.248 0.000 0.865 924 T HN -0.170 7.727 8.240 -0.433 0.084 0.435 925 L N 0.875 121.811 121.223 -0.478 0.000 2.083 925 L HA -0.374 3.816 4.340 -0.249 0.000 0.209 925 L C 2.230 178.586 176.870 -0.858 0.000 1.083 925 L CA 2.839 57.404 54.840 -0.459 0.000 0.752 925 L CB -0.716 41.178 42.059 -0.275 0.000 0.899 925 L HN 0.339 8.160 8.230 -0.505 0.106 0.433 926 R N -3.942 115.735 120.500 -1.371 0.000 2.170 926 R HA -0.324 2.236 4.340 -2.966 0.000 0.242 926 R C 1.278 177.144 176.300 -0.723 0.000 1.145 926 R CA 2.614 57.791 56.100 -1.539 0.000 0.984 926 R CB -0.200 29.524 30.300 -0.959 0.000 0.869 926 R HN 0.094 7.463 8.270 -1.175 0.196 0.455 927 K N -3.822 116.288 120.400 -0.484 0.000 2.186 927 K HA 0.009 4.166 4.320 -0.271 0.000 0.202 927 K C 0.332 176.785 176.600 -0.245 0.000 1.052 927 K CA 0.100 56.208 56.287 -0.298 0.000 0.965 927 K CB 0.264 32.622 32.500 -0.236 0.000 0.746 927 K HN -0.591 7.193 8.250 -0.509 0.160 0.457 928 D N -2.458 117.830 120.400 -0.188 0.000 2.370 928 D HA -0.220 4.403 4.640 -0.028 0.000 0.235 928 D C 1.206 177.494 176.300 -0.021 0.000 1.228 928 D CA 0.836 54.806 54.000 -0.049 0.000 0.884 928 D CB 1.149 41.963 40.800 0.024 0.000 1.201 928 D HN -0.672 7.439 8.370 -0.248 0.110 0.456 929 H N 0.629 119.734 119.070 0.060 0.000 2.306 929 H HA 0.104 4.917 4.556 0.082 -0.207 0.307 929 H C 2.656 178.054 175.328 0.116 0.000 1.061 929 H CA 3.105 59.200 56.048 0.078 0.000 1.359 929 H CB 0.545 30.333 29.762 0.043 0.000 1.407 929 H HN 0.105 8.561 8.280 0.294 0.000 0.517 930 R N -0.399 120.242 120.500 0.234 0.000 2.119 930 R HA -0.363 4.056 4.340 0.133 0.000 0.246 930 R C 1.881 178.290 176.300 0.182 0.000 1.146 930 R CA 3.294 59.489 56.100 0.159 0.000 0.962 930 R CB -1.051 29.311 30.300 0.104 0.000 0.863 930 R HN -0.201 8.319 8.270 0.236 -0.108 0.442 931 W N -0.494 120.823 121.300 0.028 0.000 2.274 931 W HA -0.462 4.250 4.660 0.085 0.000 0.314 931 W C 0.980 177.546 176.519 0.079 0.000 1.254 931 W CA 2.618 59.993 57.345 0.050 0.000 1.265 931 W CB -0.261 29.199 29.460 -0.000 0.000 1.141 931 W HN -0.701 7.850 8.180 0.324 -0.177 0.505 932 E N -2.441 117.898 120.200 0.231 0.000 2.068 932 E HA -0.511 3.940 4.350 0.168 0.000 0.207 932 E C 3.133 179.720 176.600 -0.022 0.000 1.032 932 E CA 3.131 59.601 56.400 0.116 0.000 0.839 932 E CB -0.737 29.041 29.700 0.130 0.000 0.758 932 E HN -0.098 8.341 8.360 0.317 0.111 0.457 933 S N -0.272 115.431 115.700 0.005 0.000 2.423 933 S HA -0.149 4.311 4.470 -0.017 0.000 0.231 933 S C 2.053 176.613 174.600 -0.068 0.000 1.014 933 S CA 2.680 60.870 58.200 -0.016 0.000 0.965 933 S CB -0.248 62.964 63.200 0.020 0.000 0.785 933 S HN -0.177 8.165 8.310 0.054 0.000 0.495 934 G N 0.145 108.879 108.800 -0.109 0.000 2.535 934 G HA2 -0.222 3.729 3.960 -0.014 0.000 0.218 934 G HA3 -0.222 3.699 3.960 -0.080 -0.009 0.218 934 G C 0.806 175.512 174.900 -0.323 0.000 1.122 934 G CA 0.971 45.991 45.100 -0.134 0.000 0.769 934 G HN -0.621 7.461 8.290 -0.089 0.154 0.549 935 S N 2.049 117.541 115.700 -0.347 0.000 2.389 935 S HA -0.438 3.803 4.470 -0.381 0.000 0.231 935 S C 1.491 175.973 174.600 -0.197 0.000 1.052 935 S CA 3.135 61.166 58.200 -0.281 0.000 1.053 935 S CB -0.136 62.976 63.200 -0.147 0.000 0.886 935 S HN -0.642 7.308 8.310 -0.301 0.179 0.456 936 L N -1.090 120.044 121.223 -0.148 0.000 2.040 936 L HA -0.365 3.923 4.340 -0.086 0.000 0.228 936 L C 0.845 177.627 176.870 -0.147 0.000 1.092 936 L CA 2.202 56.972 54.840 -0.115 0.000 0.805 936 L CB 0.073 42.078 42.059 -0.090 0.000 0.905 936 L HN -0.919 7.224 8.230 -0.132 0.008 0.443 937 L N -2.746 118.346 121.223 -0.219 0.000 2.500 937 L HA -0.188 4.028 4.340 -0.207 0.000 0.272 937 L C -0.475 176.264 176.870 -0.219 0.000 1.149 937 L CA -0.472 54.208 54.840 -0.267 0.000 0.897 937 L CB -0.633 41.139 42.059 -0.477 0.000 1.178 937 L HN -0.677 7.414 8.230 -0.241 -0.006 0.473 938 E N 3.467 123.580 120.200 -0.144 0.000 2.418 938 E HA -0.195 4.116 4.350 -0.065 0.000 0.261 938 E C 1.109 177.672 176.600 -0.061 0.000 1.070 938 E CA -0.011 56.339 56.400 -0.083 0.000 0.931 938 E CB 0.940 30.605 29.700 -0.059 0.000 0.954 938 E HN -0.024 8.254 8.360 -0.136 0.000 0.439 939 R N 1.817 122.329 120.500 0.021 0.000 2.159 939 R HA -0.473 3.995 4.340 0.213 0.000 0.249 939 R C 2.103 178.414 176.300 0.019 0.000 1.136 939 R CA 4.746 60.913 56.100 0.112 0.000 0.951 939 R CB -0.499 29.892 30.300 0.153 0.000 0.876 939 R HN 0.646 8.933 8.270 0.028 0.000 0.440 940 E N -2.085 118.094 120.200 -0.035 0.000 2.038 940 E HA -0.430 3.848 4.350 -0.120 0.000 0.195 940 E C 2.259 178.773 176.600 -0.143 0.000 1.000 940 E CA 3.512 59.855 56.400 -0.094 0.000 0.803 940 E CB -0.766 28.894 29.700 -0.067 0.000 0.750 940 E HN 0.195 8.545 8.360 -0.017 -0.001 0.448 941 E N -0.660 119.458 120.200 -0.136 0.000 2.049 941 E HA -0.302 3.960 4.350 -0.146 0.000 0.198 941 E C 2.377 178.834 176.600 -0.238 0.000 1.007 941 E CA 2.834 59.129 56.400 -0.176 0.000 0.809 941 E CB -0.679 28.906 29.700 -0.192 0.000 0.749 941 E HN -0.566 7.665 8.360 -0.111 0.062 0.450 942 K N -1.282 118.956 120.400 -0.270 0.000 2.009 942 K HA -0.396 3.527 4.320 -0.663 0.000 0.210 942 K C 2.133 178.668 176.600 -0.107 0.000 1.049 942 K CA 3.526 59.663 56.287 -0.251 0.000 0.929 942 K CB -0.209 32.332 32.500 0.068 0.000 0.714 942 K HN -0.037 8.082 8.250 -0.218 0.000 0.440 943 E N -0.822 119.089 120.200 -0.482 0.000 2.070 943 E HA -0.412 2.440 4.350 -2.497 0.000 0.197 943 E C 2.237 178.571 176.600 -0.444 0.000 1.004 943 E CA 3.189 58.873 56.400 -1.192 0.000 0.805 943 E CB -0.093 28.900 29.700 -1.178 0.000 0.744 943 E HN -0.097 8.077 8.360 -0.310 0.000 0.451 944 K N -0.873 119.374 120.400 -0.254 0.000 2.032 944 K HA -0.295 3.950 4.320 -0.125 0.000 0.209 944 K C 2.354 178.940 176.600 -0.023 0.000 1.048 944 K CA 2.766 58.980 56.287 -0.123 0.000 0.927 944 K CB -0.362 32.074 32.500 -0.107 0.000 0.712 944 K HN -0.264 7.825 8.250 -0.266 0.001 0.441 945 L N -1.128 120.107 121.223 0.021 0.000 1.956 945 L HA -0.383 4.149 4.340 0.094 -0.135 0.216 945 L C 2.328 179.358 176.870 0.266 0.000 1.073 945 L CA 3.226 58.154 54.840 0.146 0.000 0.762 945 L CB -0.217 41.961 42.059 0.197 0.000 0.889 945 L HN -0.256 7.945 8.230 -0.049 0.000 0.433 946 F N -0.520 119.591 119.950 0.268 0.000 2.027 946 F HA -0.579 4.159 4.527 0.353 0.000 0.297 946 F C 1.396 177.346 175.800 0.250 0.000 1.129 946 F CA 3.680 61.883 58.000 0.338 0.000 1.195 946 F CB -0.243 39.076 39.000 0.532 0.000 0.960 946 F HN -0.172 8.459 8.300 0.551 0.000 0.485 947 N N -1.179 117.441 118.700 -0.133 0.000 2.049 947 N HA -0.528 3.878 4.740 -0.556 0.000 0.198 947 N C 2.371 177.757 175.510 -0.207 0.000 1.030 947 N CA 3.619 56.502 53.050 -0.278 0.000 0.870 947 N CB -0.620 37.826 38.487 -0.068 0.000 1.045 947 N HN -0.328 8.189 8.380 0.228 0.000 0.434 948 E N -0.511 119.644 120.200 -0.075 0.000 2.085 948 E HA -0.402 3.913 4.350 -0.058 0.000 0.194 948 E C 2.374 178.953 176.600 -0.034 0.000 0.994 948 E CA 3.008 59.384 56.400 -0.039 0.000 0.801 948 E CB -0.027 29.678 29.700 0.008 0.000 0.743 948 E HN -0.062 8.281 8.360 -0.029 0.000 0.453 949 H N 0.617 119.633 119.070 -0.090 0.000 2.387 949 H HA -0.251 4.291 4.556 -0.023 0.000 0.299 949 H C 2.191 177.445 175.328 -0.124 0.000 1.090 949 H CA 3.512 59.521 56.048 -0.065 0.000 1.332 949 H CB -0.011 29.755 29.762 0.006 0.000 1.386 949 H HN -0.047 8.198 8.280 0.109 0.101 0.516 950 I N -0.344 120.021 120.570 -0.341 0.000 2.110 950 I HA -0.481 3.457 4.170 -0.386 0.000 0.236 950 I C 1.723 177.690 176.117 -0.250 0.000 1.068 950 I CA 3.067 64.153 61.300 -0.358 0.000 1.333 950 I CB -0.878 36.882 38.000 -0.399 0.000 1.054 950 I HN -0.015 7.899 8.210 -0.330 0.098 0.402 951 E N -0.047 120.040 120.200 -0.187 0.000 2.114 951 E HA -0.410 3.878 4.350 -0.103 0.000 0.199 951 E C 2.391 178.921 176.600 -0.117 0.000 1.008 951 E CA 2.962 59.289 56.400 -0.122 0.000 0.810 951 E CB -0.846 28.800 29.700 -0.090 0.000 0.739 951 E HN -0.280 7.959 8.360 -0.202 0.000 0.456 952 A N -0.556 122.183 122.820 -0.136 0.000 1.877 952 A HA -0.312 3.961 4.320 -0.078 0.000 0.216 952 A C 2.105 179.607 177.584 -0.136 0.000 1.186 952 A CA 2.858 54.826 52.037 -0.115 0.000 0.620 952 A CB -0.448 18.493 19.000 -0.098 0.000 0.822 952 A HN -0.383 7.665 8.150 -0.151 0.012 0.443 953 L N -2.642 118.448 121.223 -0.222 0.000 1.971 953 L HA -0.485 3.758 4.340 -0.161 0.000 0.215 953 L C 2.396 179.200 176.870 -0.110 0.000 1.072 953 L CA 3.004 57.729 54.840 -0.192 0.000 0.758 953 L CB -0.449 41.448 42.059 -0.270 0.000 0.889 953 L HN -0.309 7.654 8.230 -0.314 0.078 0.433 954 T N -2.905 111.587 114.554 -0.103 0.000 2.649 954 T HA -0.454 3.864 4.350 -0.053 0.000 0.268 954 T C 1.273 175.943 174.700 -0.050 0.000 1.036 954 T CA 3.047 65.108 62.100 -0.064 0.000 1.157 954 T CB -0.704 68.130 68.868 -0.057 0.000 0.861 954 T HN -0.459 7.704 8.240 -0.129 0.000 0.445 955 K N -0.455 119.912 120.400 -0.054 0.000 2.089 955 K HA -0.395 3.905 4.320 -0.033 0.000 0.210 955 K C 1.517 178.097 176.600 -0.033 0.000 1.048 955 K CA 3.012 59.275 56.287 -0.040 0.000 0.926 955 K CB -0.171 32.305 32.500 -0.040 0.000 0.714 955 K HN -0.621 7.585 8.250 -0.068 0.004 0.448 956 K N -3.101 117.276 120.400 -0.038 0.000 2.057 956 K HA -0.161 4.146 4.320 -0.022 0.000 0.206 956 K C 0.806 177.393 176.600 -0.022 0.000 1.050 956 K CA 0.629 56.899 56.287 -0.028 0.000 0.935 956 K CB 0.332 32.815 32.500 -0.029 0.000 0.715 956 K HN -0.260 7.850 8.250 -0.051 0.109 0.439 957 K N 0.177 120.561 120.400 -0.026 0.000 2.477 957 K HA -0.253 4.057 4.320 -0.015 0.000 0.275 957 K C 0.122 176.714 176.600 -0.014 0.000 1.054 957 K CA 0.840 57.116 56.287 -0.019 0.000 1.135 957 K CB -0.126 32.361 32.500 -0.021 0.000 0.854 957 K HN -0.670 7.476 8.250 -0.035 0.083 0.484 958 R N 2.875 123.369 120.500 -0.010 0.000 2.103 958 R HA -0.322 4.013 4.340 -0.008 0.000 0.234 958 R C 0.674 176.969 176.300 -0.007 0.000 1.132 958 R CA 2.340 58.435 56.100 -0.008 0.000 0.925 958 R CB 0.072 30.369 30.300 -0.005 0.000 0.842 958 R HN 0.061 8.326 8.270 -0.009 0.000 0.430 959 E N 0.237 120.433 120.200 -0.006 0.000 2.194 959 E HA 0.019 4.365 4.350 -0.005 0.000 0.284 959 E C -1.277 175.319 176.600 -0.007 0.000 1.035 959 E CA -0.300 56.097 56.400 -0.005 0.000 0.836 959 E CB 0.304 30.002 29.700 -0.003 0.000 1.070 959 E HN -0.126 8.231 8.360 -0.006 0.000 0.401 960 S N 4.072 119.768 115.700 -0.007 0.000 2.558 960 S HA 0.151 4.617 4.470 -0.007 0.000 0.277 960 S C -0.161 174.434 174.600 -0.007 0.000 1.143 960 S CA -0.501 57.694 58.200 -0.009 0.000 0.865 960 S CB 2.507 65.699 63.200 -0.013 0.000 1.102 960 S HN -0.051 8.255 8.310 -0.007 0.000 0.454 961 G N 0.719 109.515 108.800 -0.007 0.000 2.765 961 G HA2 -0.104 3.854 3.960 -0.004 0.000 0.230 961 G HA3 -0.104 3.853 3.960 -0.005 0.000 0.230 961 G C -0.719 174.177 174.900 -0.007 0.000 1.238 961 G CA -0.978 44.119 45.100 -0.005 0.000 0.854 961 G HN 0.201 8.487 8.290 -0.007 0.000 0.579 962 P HA -0.030 4.386 4.420 -0.006 0.000 0.267 962 P C -1.349 175.947 177.300 -0.007 0.000 1.328 962 P CA 0.169 63.266 63.100 -0.006 0.000 0.990 962 P CB -0.648 31.049 31.700 -0.004 0.000 1.168 963 S N 5.855 121.550 115.700 -0.008 0.000 2.448 963 S HA 0.212 4.677 4.470 -0.009 0.000 0.320 963 S C -0.830 173.764 174.600 -0.009 0.000 1.071 963 S CA 0.130 58.324 58.200 -0.010 0.000 1.113 963 S CB 0.612 63.804 63.200 -0.013 0.000 0.972 963 S HN -0.001 8.304 8.310 -0.009 0.000 0.465 964 S N 3.394 119.089 115.700 -0.008 0.000 2.599 964 S HA 0.125 4.591 4.470 -0.008 0.000 0.269 964 S C -0.753 173.843 174.600 -0.006 0.000 1.135 964 S CA 0.236 58.432 58.200 -0.007 0.000 1.027 964 S CB 0.497 63.694 63.200 -0.006 0.000 1.129 964 S HN 0.135 8.440 8.310 -0.007 0.000 0.458 965 G N 0.000 108.796 108.800 -0.007 0.000 5.446 965 G HA2 0.000 nan 3.960 nan 0.000 0.244 965 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 965 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 965 G HN 0.000 8.285 8.290 -0.008 0.000 0.925