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 2dnr_1_A DATA FIRST_RESID 886 DATA SEQUENCE GSSGSSGGTV LVSIKSSLPE NNFFDDALID ELLQQFASFG EVILIRFVED DATA SEQUENCE KMWVTFLEGS SALNVLSLNG KELLNRTITI ALKSPSGPSS G 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 886 G HA2 0.000 nan 3.960 nan 0.000 0.244 886 G HA3 0.000 3.941 3.960 -0.032 0.000 0.244 886 G C 0.000 174.875 174.900 -0.042 0.000 0.946 886 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 887 S N 3.039 118.709 115.700 -0.049 0.000 2.720 887 S HA 0.205 4.649 4.470 -0.044 0.000 0.278 887 S C -1.101 173.467 174.600 -0.053 0.000 1.172 887 S CA 0.129 58.298 58.200 -0.051 0.000 1.019 887 S CB 1.248 64.411 63.200 -0.062 0.000 1.049 887 S HN -0.097 8.181 8.310 -0.054 0.000 0.483 888 S N 4.037 119.711 115.700 -0.044 0.000 2.472 888 S HA 0.219 4.661 4.470 -0.047 0.000 0.303 888 S C -0.455 174.121 174.600 -0.040 0.000 1.099 888 S CA -0.044 58.131 58.200 -0.042 0.000 1.077 888 S CB 0.504 63.684 63.200 -0.033 0.000 1.031 888 S HN 0.355 8.642 8.310 -0.039 0.000 0.487 889 G N 3.811 112.585 108.800 -0.042 0.000 3.439 889 G HA2 -0.153 3.786 3.960 -0.035 0.000 0.686 889 G HA3 -0.153 3.786 3.960 -0.034 0.000 0.686 889 G C -1.913 172.959 174.900 -0.047 0.000 1.075 889 G CA -0.155 44.921 45.100 -0.039 0.000 0.926 889 G HN 0.324 8.587 8.290 -0.045 0.000 0.485 890 S N 1.337 117.008 115.700 -0.047 0.000 2.511 890 S HA 0.030 4.469 4.470 -0.051 0.000 0.283 890 S C -0.699 173.873 174.600 -0.047 0.000 1.078 890 S CA -0.536 57.632 58.200 -0.054 0.000 0.994 890 S CB 1.364 64.519 63.200 -0.075 0.000 1.171 890 S HN -0.067 8.218 8.310 -0.042 0.000 0.444 891 S N 7.681 123.358 115.700 -0.038 0.000 3.072 891 S HA 0.299 4.754 4.470 -0.026 0.000 0.306 891 S C -0.378 174.204 174.600 -0.030 0.000 1.207 891 S CA 0.211 58.394 58.200 -0.029 0.000 1.008 891 S CB -0.944 62.244 63.200 -0.021 0.000 1.390 891 S HN 0.489 8.776 8.310 -0.037 0.000 0.523 892 G N 3.556 112.337 108.800 -0.033 0.000 2.579 892 G HA2 0.045 3.995 3.960 -0.016 0.000 0.080 892 G HA3 0.045 3.982 3.960 -0.038 0.000 0.080 892 G C -2.127 172.754 174.900 -0.032 0.000 1.040 892 G CA 0.789 45.872 45.100 -0.029 0.000 1.118 892 G HN -0.456 7.814 8.290 -0.034 0.000 0.485 893 G N 0.279 109.050 108.800 -0.049 0.000 3.715 893 G HA2 -0.023 3.875 3.960 -0.103 0.000 0.228 893 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.228 893 G C -1.172 173.694 174.900 -0.056 0.000 1.825 893 G CA -0.292 44.776 45.100 -0.054 0.000 1.134 893 G HN 0.102 8.356 8.290 -0.061 0.000 0.556 894 T N 4.333 118.816 114.554 -0.120 0.000 2.744 894 T HA 0.316 4.770 4.350 -0.066 -0.144 0.291 894 T C -1.125 173.408 174.700 -0.279 0.000 0.957 894 T CA 0.069 62.073 62.100 -0.160 0.000 1.002 894 T CB 0.966 69.709 68.868 -0.208 0.000 0.919 894 T HN -0.424 7.734 8.240 -0.137 0.000 0.468 895 V N 3.721 123.490 119.914 -0.242 0.000 2.628 895 V HA 0.433 4.360 4.120 -0.321 0.000 0.306 895 V C -2.440 173.508 176.094 -0.242 0.000 1.045 895 V CA -2.934 59.195 62.300 -0.286 0.000 0.905 895 V CB 1.956 33.587 31.823 -0.319 0.000 0.997 895 V HN 0.569 8.678 8.190 -0.134 0.000 0.436 896 L N 4.825 125.903 121.223 -0.241 0.000 2.312 896 L HA 0.191 4.560 4.340 0.049 0.000 0.281 896 L C -1.095 175.803 176.870 0.047 0.000 1.070 896 L CA -0.517 54.281 54.840 -0.070 0.000 0.805 896 L CB 0.729 42.738 42.059 -0.083 0.000 1.174 896 L HN 0.755 8.730 8.230 -0.257 0.101 0.434 897 V N 2.357 122.365 119.914 0.157 0.000 2.623 897 V HA 0.439 4.845 4.120 0.161 -0.190 0.304 897 V C -1.753 174.530 176.094 0.316 0.000 1.054 897 V CA -1.304 61.106 62.300 0.184 0.000 0.882 897 V CB 3.221 35.143 31.823 0.166 0.000 1.002 897 V HN 0.625 8.861 8.190 0.244 0.101 0.424 898 S N 4.490 120.386 115.700 0.325 0.000 2.599 898 S HA 0.438 5.277 4.470 0.615 0.000 0.294 898 S C -1.947 172.823 174.600 0.284 0.000 1.094 898 S CA -2.568 55.857 58.200 0.374 0.000 0.931 898 S CB 2.134 65.457 63.200 0.204 0.000 1.093 898 S HN 0.147 8.600 8.310 0.237 0.000 0.488 899 I N -1.635 119.011 120.570 0.127 0.000 2.465 899 I HA 0.605 5.011 4.170 0.081 -0.188 0.291 899 I C -1.091 174.991 176.117 -0.058 0.000 1.014 899 I CA -2.359 58.941 61.300 0.001 0.000 1.093 899 I CB 3.011 40.911 38.000 -0.167 0.000 1.267 899 I HN 0.185 8.425 8.210 0.049 0.000 0.431 900 K N 6.320 126.708 120.400 -0.021 0.000 2.349 900 K HA 0.128 4.427 4.320 -0.035 0.000 0.289 900 K C -1.245 175.325 176.600 -0.050 0.000 1.064 900 K CA -0.211 56.058 56.287 -0.030 0.000 0.947 900 K CB 0.405 32.901 32.500 -0.007 0.000 1.007 900 K HN 0.452 8.591 8.250 0.007 0.115 0.478 901 S N 3.428 119.089 115.700 -0.065 0.000 2.740 901 S HA 0.248 4.687 4.470 -0.052 0.000 0.300 901 S C 0.071 174.641 174.600 -0.049 0.000 1.147 901 S CA -1.232 56.928 58.200 -0.065 0.000 0.871 901 S CB 1.971 65.111 63.200 -0.099 0.000 1.173 901 S HN 0.253 8.522 8.310 -0.068 0.000 0.510 902 S N 0.710 116.385 115.700 -0.041 0.000 2.510 902 S HA 0.140 4.593 4.470 -0.028 0.000 0.230 902 S C -0.924 173.657 174.600 -0.031 0.000 1.066 902 S CA 0.756 58.938 58.200 -0.030 0.000 0.941 902 S CB 0.290 63.477 63.200 -0.021 0.000 0.829 902 S HN 0.406 8.691 8.310 -0.041 0.000 0.530 903 L N 1.908 123.112 121.223 -0.032 0.000 2.399 903 L HA 0.343 4.672 4.340 -0.019 0.000 0.266 903 L C -0.862 175.982 176.870 -0.043 0.000 1.114 903 L CA -2.116 52.710 54.840 -0.025 0.000 0.804 903 L CB 0.062 42.116 42.059 -0.009 0.000 1.146 903 L HN -0.316 7.894 8.230 -0.032 0.000 0.451 904 P HA -0.077 4.282 4.420 -0.102 0.000 0.231 904 P C -0.435 176.834 177.300 -0.052 0.000 1.168 904 P CA 1.433 64.497 63.100 -0.061 0.000 0.779 904 P CB 0.225 31.908 31.700 -0.028 0.000 0.844 905 E N -4.949 115.277 120.200 0.044 0.000 2.444 905 E HA 0.004 4.604 4.350 0.416 0.000 0.191 905 E C -0.185 176.550 176.600 0.226 0.000 1.041 905 E CA -0.123 56.406 56.400 0.215 0.000 0.883 905 E CB -1.053 28.746 29.700 0.165 0.000 1.024 905 E HN 0.263 8.591 8.360 0.028 0.048 0.470 906 N N -1.059 117.661 118.700 0.033 0.000 2.348 906 N HA 0.047 4.832 4.740 0.075 0.000 0.183 906 N C 0.181 175.603 175.510 -0.145 0.000 1.094 906 N CA 0.985 54.033 53.050 -0.004 0.000 0.885 906 N CB 1.908 40.372 38.487 -0.038 0.000 1.065 906 N HN -0.712 7.558 8.380 -0.041 0.086 0.472 907 N N -1.519 116.997 118.700 -0.306 0.000 2.322 907 N HA -0.293 4.209 4.740 -0.396 0.000 0.189 907 N C -0.784 174.373 175.510 -0.588 0.000 1.012 907 N CA 1.899 54.670 53.050 -0.465 0.000 0.880 907 N CB 0.040 38.232 38.487 -0.491 0.000 0.967 907 N HN -0.551 7.663 8.380 -0.277 0.000 0.439 908 F N -2.712 117.107 119.950 -0.218 0.000 2.529 908 F HA -0.135 4.347 4.527 -0.076 0.000 0.365 908 F C -0.547 175.109 175.800 -0.240 0.000 1.102 908 F CA 0.495 58.398 58.000 -0.162 0.000 1.271 908 F CB 0.172 39.119 39.000 -0.089 0.000 1.120 908 F HN -0.803 7.230 8.300 -0.352 0.056 0.579 909 F N 2.964 122.979 119.950 0.108 0.000 2.427 909 F HA -0.037 4.535 4.527 0.075 0.000 0.352 909 F C 0.032 175.828 175.800 -0.006 0.000 1.100 909 F CA 0.486 58.521 58.000 0.058 0.000 1.191 909 F CB 0.649 39.713 39.000 0.107 0.000 1.128 909 F HN 0.073 8.665 8.300 0.487 0.000 0.533 910 D N 4.201 124.698 120.400 0.161 0.000 2.529 910 D HA 0.111 4.773 4.640 0.037 0.000 0.273 910 D C 0.292 176.649 176.300 0.094 0.000 1.197 910 D CA -0.767 53.281 54.000 0.080 0.000 1.070 910 D CB 1.749 42.578 40.800 0.049 0.000 1.134 910 D HN -0.169 8.298 8.370 0.162 0.000 0.590 911 D N -0.451 119.982 120.400 0.056 0.000 2.144 911 D HA -0.271 4.415 4.640 0.076 0.000 0.199 911 D C 1.839 178.183 176.300 0.073 0.000 0.984 911 D CA 4.081 58.119 54.000 0.062 0.000 0.834 911 D CB -0.129 40.694 40.800 0.038 0.000 0.955 911 D HN 0.294 8.684 8.370 0.034 0.000 0.465 912 A N -0.162 122.697 122.820 0.064 0.000 1.841 912 A HA -0.215 4.133 4.320 0.048 0.000 0.214 912 A C 1.840 179.473 177.584 0.082 0.000 1.195 912 A CA 3.166 55.239 52.037 0.059 0.000 0.611 912 A CB -0.749 18.277 19.000 0.044 0.000 0.835 912 A HN 0.050 8.219 8.150 0.056 0.015 0.443 913 L N -2.090 119.204 121.223 0.118 0.000 2.021 913 L HA -0.455 3.964 4.340 0.131 0.000 0.215 913 L C 2.618 179.602 176.870 0.189 0.000 1.074 913 L CA 2.733 57.678 54.840 0.176 0.000 0.760 913 L CB -0.688 41.538 42.059 0.279 0.000 0.889 913 L HN -0.134 8.162 8.230 0.110 0.000 0.433 914 I N -1.294 119.399 120.570 0.206 0.000 2.094 914 I HA -0.572 3.720 4.170 0.202 0.000 0.234 914 I C 1.736 177.920 176.117 0.111 0.000 1.063 914 I CA 4.433 65.847 61.300 0.189 0.000 1.328 914 I CB -0.184 37.960 38.000 0.239 0.000 1.058 914 I HN -0.196 8.138 8.210 0.209 0.001 0.400 915 D N -0.350 120.107 120.400 0.093 0.000 2.192 915 D HA -0.460 4.216 4.640 0.060 0.000 0.189 915 D C 2.504 178.818 176.300 0.024 0.000 1.007 915 D CA 3.816 57.850 54.000 0.057 0.000 0.859 915 D CB -0.244 40.585 40.800 0.048 0.000 0.936 915 D HN -0.150 8.188 8.370 0.106 0.095 0.447 916 E N -1.364 118.846 120.200 0.016 0.000 2.038 916 E HA -0.315 4.025 4.350 -0.016 0.000 0.195 916 E C 2.723 179.267 176.600 -0.094 0.000 1.000 916 E CA 2.710 59.098 56.400 -0.020 0.000 0.803 916 E CB -0.178 29.519 29.700 -0.005 0.000 0.750 916 E HN -0.122 8.265 8.360 0.038 -0.004 0.448 917 L N -0.695 120.450 121.223 -0.130 0.000 1.997 917 L HA -0.450 3.566 4.340 -0.540 0.000 0.216 917 L C 2.103 178.661 176.870 -0.519 0.000 1.074 917 L CA 2.991 57.575 54.840 -0.427 0.000 0.763 917 L CB -0.314 41.592 42.059 -0.256 0.000 0.890 917 L HN -0.490 7.658 8.230 -0.037 0.059 0.434 918 L N -3.189 117.968 121.223 -0.110 0.000 2.011 918 L HA -0.581 3.910 4.340 0.252 0.000 0.225 918 L C 2.452 179.327 176.870 0.009 0.000 1.084 918 L CA 3.242 58.114 54.840 0.053 0.000 0.791 918 L CB -1.404 40.689 42.059 0.056 0.000 0.898 918 L HN 0.054 8.272 8.230 -0.021 0.000 0.440 919 Q N -3.327 116.454 119.800 -0.030 0.000 2.045 919 Q HA -0.450 3.906 4.340 0.027 0.000 0.206 919 Q C 2.834 178.838 176.000 0.006 0.000 0.991 919 Q CA 2.914 58.715 55.803 -0.003 0.000 0.851 919 Q CB -0.958 27.773 28.738 -0.012 0.000 0.911 919 Q HN -0.199 8.047 8.270 -0.038 0.000 0.418 920 Q N -2.035 117.705 119.800 -0.100 0.000 2.112 920 Q HA -0.301 4.069 4.340 0.050 0.000 0.206 920 Q C 2.454 178.544 176.000 0.150 0.000 0.987 920 Q CA 2.961 58.728 55.803 -0.060 0.000 0.858 920 Q CB -0.020 28.564 28.738 -0.258 0.000 0.905 920 Q HN -0.655 7.451 8.270 -0.172 0.060 0.420 921 F N -3.305 116.780 119.950 0.226 0.000 2.259 921 F HA -0.155 4.590 4.527 0.363 0.000 0.298 921 F C 1.273 177.282 175.800 0.349 0.000 1.088 921 F CA 0.770 58.960 58.000 0.316 0.000 1.358 921 F CB -0.682 38.454 39.000 0.226 0.000 1.040 921 F HN 0.098 8.129 8.300 -0.292 0.094 0.505 922 A N 0.037 123.064 122.820 0.345 0.000 1.940 922 A HA -0.237 4.383 4.320 0.202 -0.179 0.219 922 A C 1.322 179.028 177.584 0.204 0.000 1.176 922 A CA 2.257 54.424 52.037 0.217 0.000 0.631 922 A CB -0.758 18.306 19.000 0.107 0.000 0.814 922 A HN -0.248 7.923 8.150 0.251 0.130 0.446 923 S N -2.434 113.378 115.700 0.186 0.000 2.423 923 S HA -0.285 4.115 4.470 -0.116 0.000 0.238 923 S C 0.412 174.827 174.600 -0.309 0.000 1.028 923 S CA 3.069 61.210 58.200 -0.098 0.000 1.000 923 S CB 0.230 63.306 63.200 -0.207 0.000 0.797 923 S HN -0.471 7.969 8.310 0.234 0.011 0.487 924 F N -2.620 117.418 119.950 0.148 0.000 2.423 924 F HA 0.262 4.846 4.527 0.095 0.000 0.269 924 F C 0.307 176.209 175.800 0.171 0.000 0.880 924 F CA 0.052 58.135 58.000 0.139 0.000 1.134 924 F CB 1.139 40.220 39.000 0.136 0.000 1.143 924 F HN -0.605 7.942 8.300 0.692 0.168 0.802 925 G N -1.927 107.201 108.800 0.546 0.000 2.482 925 G HA2 0.040 4.187 3.960 0.311 0.000 0.317 925 G HA3 0.040 4.418 3.960 0.696 0.000 0.317 925 G C -2.302 172.758 174.900 0.267 0.000 1.241 925 G CA -1.371 44.005 45.100 0.460 0.000 0.967 925 G HN -0.291 8.429 8.290 0.718 0.000 0.482 926 E N 3.047 123.312 120.200 0.109 0.000 1.941 926 E HA -0.026 4.330 4.350 0.010 0.000 0.275 926 E C 0.097 176.583 176.600 -0.191 0.000 1.113 926 E CA -1.740 54.651 56.400 -0.014 0.000 0.878 926 E CB -0.322 29.383 29.700 0.008 0.000 1.070 926 E HN 0.246 8.686 8.360 0.133 0.000 0.399 927 V N 6.657 126.344 119.914 -0.378 0.000 2.953 927 V HA -0.319 3.313 4.120 -1.021 -0.125 0.304 927 V C 0.484 176.410 176.094 -0.279 0.000 1.138 927 V CA 1.626 63.582 62.300 -0.573 0.000 1.266 927 V CB -0.101 31.461 31.823 -0.435 0.000 0.923 927 V HN 0.011 8.044 8.190 -0.262 0.000 0.505 928 I N -0.666 119.752 120.570 -0.254 0.000 4.228 928 I HA 0.223 4.331 4.170 -0.104 0.000 0.298 928 I C -1.199 174.852 176.117 -0.111 0.000 1.206 928 I CA -0.096 61.125 61.300 -0.132 0.000 1.322 928 I CB 1.728 39.676 38.000 -0.086 0.000 1.411 928 I HN -0.252 7.756 8.210 -0.337 0.000 0.454 929 L N 0.385 121.530 121.223 -0.130 0.000 2.388 929 L HA 0.468 4.749 4.340 -0.099 0.000 0.264 929 L C -2.618 174.163 176.870 -0.150 0.000 0.998 929 L CA -0.453 54.322 54.840 -0.109 0.000 0.817 929 L CB 3.892 45.910 42.059 -0.068 0.000 1.338 929 L HN -0.864 7.269 8.230 -0.161 0.000 0.414 930 I N 2.621 123.075 120.570 -0.194 0.000 2.478 930 I HA 0.191 4.214 4.170 -0.245 0.000 0.287 930 I C -1.690 174.144 176.117 -0.472 0.000 1.042 930 I CA -0.771 60.337 61.300 -0.321 0.000 1.067 930 I CB 2.673 40.442 38.000 -0.385 0.000 1.233 930 I HN 0.153 8.259 8.210 -0.174 0.000 0.431 931 R N 6.627 126.893 120.500 -0.390 0.000 2.393 931 R HA 0.385 4.488 4.340 -0.394 0.000 0.315 931 R C -1.847 174.183 176.300 -0.449 0.000 0.952 931 R CA -1.699 54.184 56.100 -0.363 0.000 0.842 931 R CB 2.799 33.032 30.300 -0.112 0.000 1.163 931 R HN 0.097 8.224 8.270 -0.239 0.000 0.450 932 F N 3.906 123.793 119.950 -0.105 0.000 2.411 932 F HA 0.000 4.454 4.527 -0.123 0.000 0.355 932 F C -0.050 175.630 175.800 -0.201 0.000 1.117 932 F CA -0.347 57.587 58.000 -0.110 0.000 1.139 932 F CB 0.345 39.341 39.000 -0.006 0.000 1.120 932 F HN 0.227 8.365 8.300 -0.270 0.000 0.493 933 V N 4.358 124.202 119.914 -0.116 0.000 2.863 933 V HA 0.052 3.947 4.120 -0.375 0.000 0.307 933 V C 0.407 176.480 176.094 -0.035 0.000 1.061 933 V CA -1.536 60.601 62.300 -0.273 0.000 1.024 933 V CB 0.677 32.198 31.823 -0.503 0.000 1.049 933 V HN 0.386 8.463 8.190 -0.047 0.085 0.471 934 E N 1.567 121.735 120.200 -0.054 0.000 2.149 934 E HA -0.325 4.061 4.350 0.059 0.000 0.215 934 E C -0.301 176.318 176.600 0.033 0.000 1.055 934 E CA 2.781 59.193 56.400 0.020 0.000 0.870 934 E CB 0.303 30.003 29.700 -0.000 0.000 0.764 934 E HN 0.440 8.724 8.360 -0.126 0.000 0.463 935 D N -6.897 113.509 120.400 0.010 0.000 2.457 935 D HA 0.012 4.583 4.640 -0.114 0.000 0.254 935 D C -0.685 175.672 176.300 0.095 0.000 1.097 935 D CA 0.294 54.282 54.000 -0.020 0.000 0.870 935 D CB 0.666 41.440 40.800 -0.043 0.000 1.253 935 D HN -0.297 8.079 8.370 0.006 -0.002 0.500 936 K N -1.521 118.959 120.400 0.134 0.000 2.177 936 K HA 0.052 4.563 4.320 0.317 0.000 0.238 936 K C -1.854 174.893 176.600 0.245 0.000 1.015 936 K CA -1.145 55.290 56.287 0.247 0.000 0.922 936 K CB 2.439 35.112 32.500 0.288 0.000 1.127 936 K HN -0.727 7.562 8.250 0.066 0.000 0.469 937 M N 1.133 120.889 119.600 0.260 0.000 2.106 937 M HA 0.262 4.760 4.480 0.031 0.000 0.288 937 M C -2.178 174.245 176.300 0.205 0.000 0.941 937 M CA -0.345 54.978 55.300 0.037 0.000 0.934 937 M CB 2.728 34.953 32.600 -0.625 0.000 1.551 937 M HN -0.021 8.470 8.290 0.334 0.000 0.437 938 W N 5.369 126.595 121.300 -0.124 0.000 2.381 938 W HA 0.699 5.522 4.660 -0.101 -0.224 0.329 938 W C -0.300 176.104 176.519 -0.192 0.000 1.157 938 W CA -3.119 54.148 57.345 -0.129 0.000 1.240 938 W CB 1.430 30.833 29.460 -0.095 0.000 1.199 938 W HN 0.956 9.155 8.180 0.031 0.000 0.579 939 V N 1.872 121.821 119.914 0.058 0.000 2.569 939 V HA 0.233 4.297 4.120 -0.093 0.000 0.301 939 V C -0.595 175.543 176.094 0.073 0.000 1.044 939 V CA -0.593 61.687 62.300 -0.033 0.000 0.874 939 V CB 3.490 35.224 31.823 -0.148 0.000 1.002 939 V HN 0.852 8.968 8.190 0.045 0.101 0.424 940 T N 8.237 122.801 114.554 0.016 0.000 2.922 940 T HA 0.721 5.407 4.350 0.147 -0.248 0.285 940 T C -0.640 174.111 174.700 0.085 0.000 1.005 940 T CA -0.267 61.886 62.100 0.088 0.000 1.061 940 T CB 1.562 70.436 68.868 0.010 0.000 1.007 940 T HN 0.744 8.840 8.240 -0.072 0.101 0.502 941 F N 0.979 120.866 119.950 -0.105 0.000 2.593 941 F HA 0.194 4.680 4.527 -0.070 0.000 0.320 941 F C 0.748 176.520 175.800 -0.048 0.000 1.060 941 F CA -1.024 56.928 58.000 -0.079 0.000 0.940 941 F CB 2.844 41.788 39.000 -0.093 0.000 1.268 941 F HN -0.357 8.110 8.300 0.279 0.000 0.475 942 L N 1.060 122.353 121.223 0.117 0.000 2.010 942 L HA -0.285 4.073 4.340 0.030 0.000 0.219 942 L C -0.533 176.378 176.870 0.069 0.000 1.077 942 L CA 2.844 57.724 54.840 0.066 0.000 0.773 942 L CB 0.208 42.304 42.059 0.061 0.000 0.892 942 L HN 0.436 8.720 8.230 0.091 0.000 0.436 943 E N -5.126 115.129 120.200 0.091 0.000 2.410 943 E HA 0.241 4.611 4.350 0.033 0.000 0.269 943 E C 1.056 177.672 176.600 0.027 0.000 0.937 943 E CA -1.220 55.209 56.400 0.047 0.000 0.793 943 E CB 2.005 31.725 29.700 0.033 0.000 1.314 943 E HN -0.729 7.714 8.360 0.137 0.000 0.447 944 G N 0.517 109.311 108.800 -0.012 0.000 2.421 944 G HA2 -0.218 3.733 3.960 -0.072 0.000 0.216 944 G HA3 -0.218 3.709 3.960 -0.054 0.000 0.216 944 G C 1.624 176.477 174.900 -0.077 0.000 1.171 944 G CA 2.045 47.112 45.100 -0.054 0.000 0.775 944 G HN 0.613 8.898 8.290 -0.008 0.000 0.543 945 S N 1.537 117.210 115.700 -0.046 0.000 2.374 945 S HA -0.377 4.059 4.470 -0.057 0.000 0.227 945 S C 2.297 176.863 174.600 -0.057 0.000 1.037 945 S CA 3.586 61.759 58.200 -0.044 0.000 1.024 945 S CB -0.853 62.338 63.200 -0.014 0.000 0.861 945 S HN 0.340 8.634 8.310 -0.027 0.000 0.456 946 S N 0.731 116.415 115.700 -0.027 0.000 2.383 946 S HA -0.332 4.161 4.470 0.039 0.000 0.229 946 S C 0.917 175.373 174.600 -0.239 0.000 1.030 946 S CA 3.533 61.728 58.200 -0.007 0.000 1.002 946 S CB -0.478 62.810 63.200 0.147 0.000 0.829 946 S HN 0.225 8.530 8.310 0.000 0.006 0.467 947 A N -0.897 121.693 122.820 -0.383 0.000 2.172 947 A HA -0.149 3.416 4.320 -1.258 0.000 0.216 947 A C 0.906 178.226 177.584 -0.440 0.000 1.154 947 A CA 1.834 53.463 52.037 -0.681 0.000 0.701 947 A CB -0.577 18.107 19.000 -0.528 0.000 0.789 947 A HN -0.351 7.537 8.150 -0.229 0.124 0.465 948 L N -4.503 116.562 121.223 -0.264 0.000 2.307 948 L HA -0.138 4.081 4.340 -0.201 0.000 0.211 948 L C 1.293 178.067 176.870 -0.160 0.000 1.099 948 L CA 1.677 56.406 54.840 -0.185 0.000 0.816 948 L CB -0.091 41.899 42.059 -0.115 0.000 0.952 948 L HN -0.094 7.801 8.230 -0.213 0.207 0.455 949 N N -0.467 118.151 118.700 -0.137 0.000 2.290 949 N HA -0.116 4.617 4.740 -0.012 0.000 0.179 949 N C 1.773 177.107 175.510 -0.294 0.000 1.016 949 N CA 2.907 55.927 53.050 -0.049 0.000 0.871 949 N CB 0.641 39.216 38.487 0.147 0.000 0.987 949 N HN -0.579 7.601 8.380 -0.146 0.112 0.431 950 V N 2.173 121.818 119.914 -0.448 0.000 2.867 950 V HA -0.362 2.942 4.120 -1.361 0.000 0.260 950 V C 0.869 176.646 176.094 -0.528 0.000 1.099 950 V CA 2.385 64.263 62.300 -0.702 0.000 1.122 950 V CB 0.065 31.581 31.823 -0.512 0.000 0.708 950 V HN -0.607 7.363 8.190 -0.366 0.000 0.490 951 L N -1.805 119.199 121.223 -0.365 0.000 2.351 951 L HA -0.440 3.776 4.340 -0.207 0.000 0.220 951 L C 1.879 178.635 176.870 -0.190 0.000 1.127 951 L CA 2.300 57.001 54.840 -0.232 0.000 0.786 951 L CB -1.025 40.930 42.059 -0.174 0.000 0.914 951 L HN -0.124 7.844 8.230 -0.346 0.055 0.443 952 S N -0.427 115.114 115.700 -0.265 0.000 2.500 952 S HA -0.234 4.202 4.470 -0.058 0.000 0.239 952 S C 0.781 175.324 174.600 -0.095 0.000 0.989 952 S CA 2.502 60.619 58.200 -0.138 0.000 0.951 952 S CB -0.015 63.160 63.200 -0.042 0.000 0.759 952 S HN -0.368 7.633 8.310 -0.404 0.067 0.523 953 L N -1.603 119.532 121.223 -0.148 0.000 2.653 953 L HA 0.147 4.492 4.340 0.008 0.000 0.231 953 L C -1.099 175.776 176.870 0.008 0.000 1.153 953 L CA -1.051 53.772 54.840 -0.030 0.000 0.933 953 L CB -0.521 41.547 42.059 0.016 0.000 1.175 953 L HN -0.155 7.743 8.230 -0.245 0.186 0.473 954 N N 0.082 118.771 118.700 -0.019 0.000 2.416 954 N HA -0.188 4.559 4.740 0.011 0.000 0.271 954 N C 0.240 175.759 175.510 0.015 0.000 1.245 954 N CA 0.815 53.863 53.050 -0.003 0.000 0.940 954 N CB -1.265 37.206 38.487 -0.026 0.000 1.175 954 N HN -0.382 7.782 8.380 -0.051 0.186 0.483 955 G N 4.069 112.888 108.800 0.032 0.000 2.279 955 G HA2 -0.364 3.673 3.960 0.037 0.000 0.223 955 G HA3 -0.364 3.611 3.960 0.024 0.000 0.223 955 G C 0.017 174.940 174.900 0.038 0.000 1.015 955 G CA -0.200 44.920 45.100 0.033 0.000 0.621 955 G HN -0.039 8.278 8.290 0.045 0.000 0.506 956 K N 2.769 123.192 120.400 0.040 0.000 2.511 956 K HA -0.281 4.061 4.320 0.037 0.000 0.277 956 K C -0.785 175.841 176.600 0.043 0.000 1.025 956 K CA 0.866 57.178 56.287 0.041 0.000 1.112 956 K CB 0.526 33.053 32.500 0.045 0.000 0.859 956 K HN -0.524 7.554 8.250 0.037 0.194 0.485 957 E N 5.051 125.272 120.200 0.035 0.000 2.227 957 E HA 0.011 4.498 4.350 0.039 -0.114 0.282 957 E C -1.395 175.223 176.600 0.029 0.000 1.015 957 E CA -0.409 56.011 56.400 0.033 0.000 0.823 957 E CB 0.803 30.518 29.700 0.025 0.000 1.081 957 E HN 0.146 8.525 8.360 0.032 0.000 0.396 958 L N 6.046 127.289 121.223 0.033 0.000 2.409 958 L HA 0.385 4.738 4.340 0.020 0.000 0.262 958 L C -0.666 176.221 176.870 0.028 0.000 0.992 958 L CA -0.875 53.981 54.840 0.027 0.000 0.817 958 L CB 3.800 45.873 42.059 0.023 0.000 1.350 958 L HN 0.438 8.692 8.230 0.040 0.000 0.411 959 L N 2.944 124.180 121.223 0.021 0.000 3.854 959 L HA -0.419 3.930 4.340 0.016 0.000 0.460 959 L C -1.018 175.861 176.870 0.015 0.000 1.228 959 L CA 0.403 55.254 54.840 0.020 0.000 0.760 959 L CB -2.333 39.743 42.059 0.027 0.000 1.597 959 L HN 0.468 8.709 8.230 0.018 0.000 0.852 960 N N -7.767 110.940 118.700 0.012 0.000 2.696 960 N HA -0.395 4.350 4.740 0.009 0.000 0.249 960 N C -0.843 174.670 175.510 0.005 0.000 1.090 960 N CA 1.325 54.379 53.050 0.008 0.000 0.716 960 N CB -0.347 38.142 38.487 0.004 0.000 1.020 960 N HN 0.212 8.600 8.380 0.013 0.000 0.548 961 R N -1.909 118.598 120.500 0.012 0.000 2.500 961 R HA 0.334 4.673 4.340 -0.003 0.000 0.299 961 R C -1.066 175.249 176.300 0.026 0.000 1.038 961 R CA -1.150 54.955 56.100 0.009 0.000 0.903 961 R CB 3.300 33.601 30.300 0.002 0.000 1.177 961 R HN -0.244 7.881 8.270 0.019 0.157 0.455 962 T N 7.100 121.666 114.554 0.021 0.000 2.784 962 T HA -0.169 4.203 4.350 0.036 0.000 0.291 962 T C -0.650 174.083 174.700 0.056 0.000 0.942 962 T CA 2.477 64.597 62.100 0.033 0.000 1.161 962 T CB -0.024 68.858 68.868 0.023 0.000 0.885 962 T HN 0.431 8.677 8.240 0.010 0.000 0.534 963 I N 8.937 129.554 120.570 0.079 0.000 2.385 963 I HA 0.552 5.039 4.170 0.148 -0.229 0.294 963 I C -0.396 175.783 176.117 0.104 0.000 0.988 963 I CA -0.940 60.434 61.300 0.124 0.000 1.265 963 I CB 1.781 39.875 38.000 0.157 0.000 1.388 963 I HN -0.118 8.132 8.210 0.068 0.000 0.480 964 T N 8.723 123.348 114.554 0.118 0.000 2.833 964 T HA 0.346 4.734 4.350 0.063 0.000 0.297 964 T C -1.133 173.619 174.700 0.087 0.000 1.015 964 T CA -0.521 61.629 62.100 0.084 0.000 0.963 964 T CB 0.917 69.825 68.868 0.066 0.000 0.955 964 T HN 0.747 8.971 8.240 0.153 0.108 0.449 965 I N 7.221 127.826 120.570 0.057 0.000 2.440 965 I HA 0.697 5.118 4.170 0.043 -0.226 0.294 965 I C -0.692 175.410 176.117 -0.026 0.000 0.995 965 I CA -1.008 60.306 61.300 0.022 0.000 1.306 965 I CB 1.651 39.653 38.000 0.003 0.000 1.407 965 I HN 0.540 8.778 8.210 0.047 0.000 0.501 966 A N 6.035 128.820 122.820 -0.059 0.000 2.513 966 A HA 0.300 4.568 4.320 -0.086 0.000 0.296 966 A C -2.271 175.226 177.584 -0.146 0.000 1.052 966 A CA -0.583 51.403 52.037 -0.085 0.000 0.714 966 A CB 2.412 21.382 19.000 -0.051 0.000 1.279 966 A HN 0.788 8.899 8.150 -0.064 0.000 0.397 967 L N 0.986 122.113 121.223 -0.159 0.000 2.473 967 L HA -0.137 4.059 4.340 -0.239 0.000 0.268 967 L C 0.487 177.226 176.870 -0.218 0.000 1.215 967 L CA -0.022 54.697 54.840 -0.200 0.000 0.823 967 L CB 0.796 42.752 42.059 -0.172 0.000 1.099 967 L HN 0.359 8.508 8.230 -0.134 0.000 0.483 968 K N 1.912 122.146 120.400 -0.277 0.000 2.183 968 K HA 0.044 4.182 4.320 -0.303 0.000 0.272 968 K C -0.636 175.844 176.600 -0.200 0.000 1.113 968 K CA -0.658 55.444 56.287 -0.307 0.000 0.949 968 K CB -1.057 31.165 32.500 -0.463 0.000 1.365 968 K HN 0.179 8.258 8.250 -0.285 0.000 0.420 969 S N 6.237 121.850 115.700 -0.146 0.000 2.560 969 S HA 0.005 4.416 4.470 -0.099 0.000 0.284 969 S C -1.064 173.483 174.600 -0.088 0.000 1.327 969 S CA -1.329 56.811 58.200 -0.101 0.000 1.055 969 S CB -0.131 63.025 63.200 -0.074 0.000 0.868 969 S HN -0.317 7.908 8.310 -0.142 0.000 0.506 970 P HA 0.223 4.608 4.420 -0.059 0.000 0.281 970 P C -0.442 176.836 177.300 -0.037 0.000 1.286 970 P CA -0.466 62.602 63.100 -0.054 0.000 0.772 970 P CB 0.634 32.305 31.700 -0.048 0.000 0.862 971 S N 4.796 120.479 115.700 -0.028 0.000 2.370 971 S HA -0.215 4.245 4.470 -0.016 0.000 0.226 971 S C 0.858 175.450 174.600 -0.012 0.000 1.033 971 S CA 1.433 59.624 58.200 -0.015 0.000 1.011 971 S CB -0.184 63.014 63.200 -0.004 0.000 0.852 971 S HN 0.188 8.480 8.310 -0.030 0.000 0.457 972 G N 2.356 111.148 108.800 -0.013 0.000 2.389 972 G HA2 0.218 4.173 3.960 -0.008 0.000 0.328 972 G HA3 0.218 4.174 3.960 -0.008 0.000 0.328 972 G C -2.546 172.345 174.900 -0.014 0.000 1.133 972 G CA -1.488 43.606 45.100 -0.010 0.000 0.891 972 G HN -0.489 7.792 8.290 -0.014 0.000 0.485 973 P HA -0.023 4.387 4.420 -0.016 0.000 0.269 973 P C -0.320 176.971 177.300 -0.015 0.000 1.205 973 P CA -0.163 62.928 63.100 -0.014 0.000 0.780 973 P CB 0.914 32.607 31.700 -0.011 0.000 0.858 974 S N -0.171 115.518 115.700 -0.017 0.000 2.377 974 S HA -0.197 4.261 4.470 -0.019 0.000 0.223 974 S C 0.809 175.401 174.600 -0.014 0.000 1.030 974 S CA 1.814 60.003 58.200 -0.018 0.000 0.970 974 S CB 0.173 63.361 63.200 -0.021 0.000 0.830 974 S HN 0.083 8.382 8.310 -0.018 0.000 0.473 975 S N 1.575 117.268 115.700 -0.013 0.000 2.587 975 S HA 0.017 4.481 4.470 -0.010 0.000 0.260 975 S C 0.461 175.056 174.600 -0.009 0.000 1.353 975 S CA 0.391 58.585 58.200 -0.010 0.000 0.995 975 S CB 0.768 63.962 63.200 -0.009 0.000 0.912 975 S HN -0.395 7.908 8.310 -0.013 0.000 0.568 976 G N 0.000 108.796 108.800 -0.007 0.000 5.446 976 G HA2 0.000 nan 3.960 nan 0.000 0.244 976 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 976 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 976 G HN 0.000 8.286 8.290 -0.007 0.000 0.925