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 3n1f_1_D DATA FIRST_RESID 823 DATA SEQUENCE GSTPITGPHI AYTEAVSDTQ IMLKWTYIPS SNNNTPIQGF YIYYRPTDSD DATA SEQUENCE NDSDYKRDVV EGSKQWHMIG HLQPETSYDI KMQCFNEGGE SEFSNVMICE DATA SEQUENCE TK 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 823 G HA2 0.000 nan 3.960 nan 0.000 0.244 823 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 823 G C 0.000 174.892 174.900 -0.013 0.000 0.946 823 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 824 S N 2.258 117.953 115.700 -0.008 0.000 2.553 824 S HA -0.012 4.458 4.470 0.000 0.000 0.293 824 S C 1.314 175.910 174.600 -0.006 0.000 1.296 824 S CA -0.608 57.589 58.200 -0.005 0.000 1.046 824 S CB 0.475 63.675 63.200 -0.000 0.000 0.810 824 S HN -0.129 nan 8.310 nan 0.000 0.505 825 T N 0.034 114.585 114.554 -0.004 0.000 2.901 825 T HA 0.350 4.700 4.350 0.000 0.000 0.301 825 T C -2.247 172.451 174.700 -0.003 0.000 1.012 825 T CA -1.501 60.596 62.100 -0.006 0.000 1.135 825 T CB 0.169 69.036 68.868 -0.002 0.000 0.936 825 T HN 0.122 nan 8.240 nan 0.000 0.539 826 P HA 0.121 nan 4.420 nan 0.000 0.267 826 P C 1.272 178.582 177.300 0.016 0.000 1.200 826 P CA -0.433 62.674 63.100 0.013 0.000 0.772 826 P CB 0.660 32.345 31.700 -0.025 0.000 0.855 827 I N 1.172 121.766 120.570 0.040 0.000 3.345 827 I HA 0.050 4.220 4.170 0.000 0.000 0.258 827 I C 0.866 177.009 176.117 0.043 0.000 1.134 827 I CA 0.277 61.593 61.300 0.026 0.000 1.457 827 I CB -0.183 37.830 38.000 0.023 0.000 1.425 827 I HN 0.115 nan 8.210 nan 0.000 0.461 828 T N 3.908 118.510 114.554 0.080 0.000 2.916 828 T HA 0.092 4.442 4.350 0.000 0.000 0.303 828 T C 0.395 175.204 174.700 0.181 0.000 1.025 828 T CA -0.441 61.727 62.100 0.113 0.000 1.142 828 T CB 0.225 69.159 68.868 0.111 0.000 0.947 828 T HN -0.145 nan 8.240 nan 0.000 0.544 829 G N 2.731 111.630 108.800 0.164 0.000 2.531 829 G HA2 0.408 4.368 3.960 0.000 0.000 0.313 829 G HA3 0.408 4.446 3.960 0.130 0.000 0.313 829 G C -2.412 172.663 174.900 0.292 0.000 1.238 829 G CA -1.281 43.928 45.100 0.182 0.000 0.994 829 G HN -0.060 nan 8.290 nan 0.000 0.493 830 P HA -0.007 4.811 4.420 0.491 -0.104 0.272 830 P C -2.254 175.206 177.300 0.267 0.000 1.240 830 P CA -0.433 62.852 63.100 0.307 0.000 0.791 830 P CB 0.936 32.634 31.700 -0.003 0.000 0.978 831 H N 0.270 119.461 119.070 0.201 0.000 2.539 831 H HA 0.411 5.184 4.556 0.137 -0.135 0.332 831 H C -0.375 175.063 175.328 0.182 0.000 1.031 831 H CA -1.959 54.184 56.048 0.160 0.000 1.206 831 H CB 2.333 32.177 29.762 0.136 0.000 1.446 831 H HN -0.131 8.397 8.280 0.414 0.000 0.496 832 I N 7.168 127.538 120.570 -0.334 0.000 2.436 832 I HA -0.209 4.054 4.170 -0.025 -0.108 0.289 832 I C -0.463 175.379 176.117 -0.459 0.000 1.083 832 I CA 0.823 61.987 61.300 -0.226 0.000 1.372 832 I CB -0.223 37.728 38.000 -0.082 0.000 1.408 832 I HN 0.081 8.427 8.210 -0.292 -0.311 0.516 833 A N 8.605 131.304 122.820 -0.202 0.000 1.872 833 A HA -0.116 4.221 4.320 0.028 0.000 0.214 833 A C -0.648 176.999 177.584 0.105 0.000 1.187 833 A CA 1.521 53.547 52.037 -0.019 0.000 0.614 833 A CB 1.559 20.604 19.000 0.075 0.000 0.826 833 A HN 0.146 8.225 8.150 -0.119 0.000 0.442 834 Y N -5.837 114.478 120.300 0.026 0.000 2.624 834 Y HA 0.227 4.795 4.550 0.030 0.000 0.334 834 Y C -2.484 173.448 175.900 0.052 0.000 1.155 834 Y CA -1.723 56.397 58.100 0.033 0.000 1.046 834 Y CB 1.507 39.981 38.460 0.023 0.000 1.316 834 Y HN -0.856 7.227 8.280 -0.328 0.000 0.457 835 T N -1.926 112.797 114.554 0.282 0.000 2.881 835 T HA 0.762 5.443 4.350 0.191 -0.216 0.290 835 T C -1.322 173.510 174.700 0.219 0.000 1.000 835 T CA -1.780 60.447 62.100 0.211 0.000 0.978 835 T CB 2.268 71.219 68.868 0.139 0.000 0.997 835 T HN -0.096 8.307 8.240 0.272 0.000 0.443 836 E N 5.895 126.210 120.200 0.191 0.000 2.290 836 E HA 0.346 4.751 4.350 0.090 0.000 0.274 836 E C -2.422 174.216 176.600 0.064 0.000 0.889 836 E CA -0.921 55.545 56.400 0.110 0.000 0.760 836 E CB 3.957 33.705 29.700 0.080 0.000 1.206 836 E HN 0.381 8.854 8.360 0.189 0.000 0.419 837 A N 6.303 129.148 122.820 0.041 0.000 2.511 837 A HA 0.042 4.496 4.320 0.011 -0.127 0.242 837 A C -0.492 177.091 177.584 -0.001 0.000 1.069 837 A CA 0.936 52.984 52.037 0.018 0.000 0.763 837 A CB 0.400 19.414 19.000 0.024 0.000 1.001 837 A HN 0.641 8.818 8.150 0.045 0.000 0.498 838 V N -5.787 114.117 119.914 -0.017 0.000 3.523 838 V HA 0.345 4.449 4.120 -0.027 0.000 0.255 838 V C -0.287 175.789 176.094 -0.030 0.000 1.226 838 V CA -0.195 62.088 62.300 -0.029 0.000 1.092 838 V CB 1.024 32.824 31.823 -0.039 0.000 0.817 838 V HN 0.264 8.439 8.190 -0.025 0.000 0.458 839 S N -1.158 114.525 115.700 -0.028 0.000 2.757 839 S HA 0.206 4.665 4.470 -0.019 0.000 0.285 839 S C -1.169 173.424 174.600 -0.012 0.000 1.196 839 S CA -0.890 57.295 58.200 -0.024 0.000 0.856 839 S CB 1.746 64.924 63.200 -0.036 0.000 1.212 839 S HN -0.652 7.640 8.310 -0.029 0.000 0.516 840 D N -1.177 119.220 120.400 -0.006 0.000 2.371 840 D HA -0.094 4.796 4.640 0.022 -0.237 0.221 840 D C 0.230 176.536 176.300 0.011 0.000 0.986 840 D CA 1.972 55.979 54.000 0.011 0.000 0.899 840 D CB -0.424 40.385 40.800 0.015 0.000 0.902 840 D HN 0.367 8.732 8.370 -0.008 0.000 0.530 841 T N -7.966 106.574 114.554 -0.024 0.000 3.058 841 T HA 0.186 4.647 4.350 -0.019 -0.123 0.278 841 T C -0.843 173.784 174.700 -0.123 0.000 0.974 841 T CA -0.733 61.336 62.100 -0.051 0.000 0.893 841 T CB 1.307 70.140 68.868 -0.058 0.000 1.138 841 T HN -0.559 7.606 8.240 -0.037 0.053 0.529 842 Q N -0.287 119.445 119.800 -0.112 0.000 2.315 842 Q HA 0.921 5.346 4.340 -0.207 -0.209 0.273 842 Q C -2.029 173.903 176.000 -0.113 0.000 1.053 842 Q CA -0.924 54.789 55.803 -0.150 0.000 0.817 842 Q CB 4.884 33.541 28.738 -0.134 0.000 1.326 842 Q HN -0.797 7.428 8.270 -0.076 0.000 0.423 843 I N 2.176 122.660 120.570 -0.144 0.000 2.533 843 I HA 0.318 4.588 4.170 -0.036 -0.122 0.290 843 I C -2.271 173.815 176.117 -0.051 0.000 1.056 843 I CA -1.098 60.155 61.300 -0.078 0.000 1.057 843 I CB 4.138 42.090 38.000 -0.080 0.000 1.240 843 I HN 0.483 8.572 8.210 -0.200 0.000 0.423 844 M N 7.179 126.792 119.600 0.021 0.000 2.188 844 M HA 0.468 5.144 4.480 0.080 -0.148 0.357 844 M C -1.161 175.208 176.300 0.116 0.000 1.204 844 M CA -0.886 54.462 55.300 0.080 0.000 1.095 844 M CB 0.531 33.183 32.600 0.088 0.000 1.604 844 M HN 0.412 8.723 8.290 0.034 0.000 0.464 845 L N 3.228 124.535 121.223 0.141 0.000 2.370 845 L HA 0.959 5.299 4.340 0.000 0.000 0.266 845 L C -2.268 174.604 176.870 0.003 0.000 1.002 845 L CA -0.961 53.929 54.840 0.083 0.000 0.818 845 L CB 2.921 45.090 42.059 0.182 0.000 1.325 845 L HN 0.156 nan 8.230 nan 0.000 0.418 846 K N 1.595 121.788 120.400 -0.344 0.000 2.427 846 K HA 0.552 4.770 4.320 -0.387 -0.131 0.252 846 K C -1.910 174.544 176.600 -0.243 0.000 0.931 846 K CA -1.034 54.973 56.287 -0.466 0.000 0.793 846 K CB 4.037 36.027 32.500 -0.850 0.000 1.211 846 K HN 0.089 8.041 8.250 -0.497 0.000 0.426 847 W N 3.090 124.270 121.300 -0.199 0.000 2.992 847 W HA 0.750 5.421 4.660 -0.158 -0.107 0.342 847 W C -1.277 175.208 176.519 -0.058 0.000 1.176 847 W CA -2.487 54.767 57.345 -0.153 0.000 1.118 847 W CB 2.460 31.805 29.460 -0.191 0.000 1.457 847 W HN 0.263 7.986 8.180 -0.763 0.000 0.573 848 T N -2.697 112.032 114.554 0.290 0.000 2.829 848 T HA 0.395 4.990 4.350 0.143 -0.160 0.280 848 T C -1.658 173.295 174.700 0.422 0.000 0.999 848 T CA -1.391 60.858 62.100 0.247 0.000 0.983 848 T CB 2.690 71.674 68.868 0.194 0.000 0.968 848 T HN 0.479 8.928 8.240 0.349 0.000 0.446 849 Y N 6.428 126.884 120.300 0.260 0.000 2.354 849 Y HA 0.233 4.930 4.550 0.244 0.000 0.330 849 Y C -1.495 174.518 175.900 0.189 0.000 1.011 849 Y CA -0.649 57.616 58.100 0.275 0.000 1.099 849 Y CB 1.570 40.296 38.460 0.444 0.000 1.179 849 Y HN 0.005 8.666 8.280 0.354 -0.169 0.442 850 I N 10.356 130.623 120.570 -0.505 0.000 2.307 850 I HA 0.314 4.484 4.170 0.000 0.000 0.289 850 I C -2.035 173.699 176.117 -0.638 0.000 1.021 850 I CA -2.777 58.290 61.300 -0.389 0.000 1.224 850 I CB 1.139 39.018 38.000 -0.201 0.000 1.376 850 I HN 0.510 nan 8.210 nan 0.000 0.470 851 P HA -0.148 nan 4.420 nan 0.000 0.216 851 P C 2.003 179.219 177.300 -0.139 0.000 1.150 851 P CA 1.187 64.165 63.100 -0.204 0.000 0.837 851 P CB 0.199 31.900 31.700 0.003 0.000 0.786 852 S N 0.595 116.224 115.700 -0.119 0.000 2.440 852 S HA -0.085 4.385 4.470 0.000 0.000 0.238 852 S C 1.851 176.405 174.600 -0.077 0.000 1.010 852 S CA 1.025 59.181 58.200 -0.073 0.000 0.972 852 S CB -1.138 62.028 63.200 -0.057 0.000 0.774 852 S HN 0.256 nan 8.310 nan 0.000 0.501 853 S N 2.102 117.719 115.700 -0.137 0.000 2.419 853 S HA -0.041 4.429 4.470 0.000 0.000 0.233 853 S C 0.860 175.445 174.600 -0.024 0.000 1.016 853 S CA 0.979 59.123 58.200 -0.092 0.000 0.974 853 S CB -0.746 62.371 63.200 -0.138 0.000 0.786 853 S HN 0.728 nan 8.310 nan 0.000 0.492 854 N N 1.561 120.260 118.700 -0.002 0.000 2.541 854 N HA 0.310 5.050 4.740 0.000 0.000 0.297 854 N C -0.379 175.146 175.510 0.025 0.000 1.503 854 N CA -0.230 52.847 53.050 0.045 0.000 0.919 854 N CB 0.339 38.897 38.487 0.118 0.000 1.305 854 N HN 0.312 nan 8.380 nan 0.000 0.501 855 N N 2.096 120.798 118.700 0.003 0.000 2.735 855 N HA -0.257 4.483 4.740 0.000 0.000 0.248 855 N C -0.859 174.653 175.510 0.004 0.000 1.083 855 N CA 0.680 53.730 53.050 0.000 0.000 0.703 855 N CB -1.340 37.149 38.487 0.003 0.000 1.005 855 N HN 0.433 nan 8.380 nan 0.000 0.550 856 N N -2.176 116.527 118.700 0.005 0.000 2.693 856 N HA -0.223 4.517 4.740 0.000 0.000 0.249 856 N C -0.348 175.172 175.510 0.017 0.000 1.119 856 N CA 1.529 54.587 53.050 0.013 0.000 0.717 856 N CB -1.633 36.855 38.487 0.003 0.000 1.071 856 N HN 0.624 nan 8.380 nan 0.000 0.555 857 T N 3.194 117.762 114.554 0.023 0.000 2.946 857 T HA 0.103 4.453 4.350 0.000 0.000 0.311 857 T C -2.372 172.324 174.700 -0.007 0.000 1.063 857 T CA -1.420 60.683 62.100 0.005 0.000 1.139 857 T CB 0.591 69.461 68.868 0.004 0.000 0.994 857 T HN -0.231 nan 8.240 nan 0.000 0.547 858 P HA 0.072 nan 4.420 nan 0.000 0.269 858 P C -0.443 176.774 177.300 -0.140 0.000 1.209 858 P CA -0.500 62.559 63.100 -0.068 0.000 0.776 858 P CB 0.412 32.071 31.700 -0.067 0.000 0.876 859 I N 4.790 125.232 120.570 -0.213 0.000 2.389 859 I HA 0.147 4.042 4.170 -0.458 0.000 0.288 859 I C 0.531 176.331 176.117 -0.529 0.000 0.999 859 I CA -1.841 59.198 61.300 -0.435 0.000 1.129 859 I CB 0.954 38.626 38.000 -0.546 0.000 1.288 859 I HN -0.069 nan 8.210 nan 0.000 0.444 860 Q N 5.249 124.632 119.800 -0.696 0.000 2.187 860 Q HA -0.048 4.042 4.340 -0.417 0.000 0.199 860 Q C -0.102 175.343 176.000 -0.926 0.000 0.957 860 Q CA 1.538 56.942 55.803 -0.666 0.000 0.857 860 Q CB 1.259 29.696 28.738 -0.502 0.000 0.929 860 Q HN 0.559 8.379 8.270 -0.750 0.000 0.453 861 G N -5.319 102.506 108.800 -1.625 0.000 2.335 861 G HA2 0.181 3.575 3.960 -0.955 0.000 0.291 861 G HA3 0.181 3.717 3.960 -0.907 -0.120 0.291 861 G C -3.089 170.882 174.900 -1.548 0.000 1.261 861 G CA 0.330 44.650 45.100 -1.300 0.000 0.871 861 G HN -0.757 6.341 8.290 -1.986 0.000 0.491 862 F N -2.844 116.842 119.950 -0.440 0.000 2.577 862 F HA 0.708 5.133 4.527 -0.378 -0.125 0.318 862 F C -1.088 174.605 175.800 -0.178 0.000 1.065 862 F CA -1.669 56.115 58.000 -0.360 0.000 0.929 862 F CB 4.752 43.426 39.000 -0.543 0.000 1.237 862 F HN -0.047 8.162 8.300 -0.150 0.000 0.468 863 Y N -0.764 119.606 120.300 0.116 0.000 2.331 863 Y HA 0.485 5.087 4.550 -0.202 -0.174 0.338 863 Y C -0.554 175.153 175.900 -0.321 0.000 0.992 863 Y CA -2.000 55.996 58.100 -0.173 0.000 1.121 863 Y CB 2.300 40.634 38.460 -0.209 0.000 1.184 863 Y HN 0.188 8.547 8.280 0.131 0.000 0.469 864 I N 1.809 122.242 120.570 -0.228 0.000 2.362 864 I HA 0.180 4.311 4.170 -0.065 0.000 0.289 864 I C -1.318 174.728 176.117 -0.118 0.000 0.994 864 I CA -0.895 60.330 61.300 -0.125 0.000 1.158 864 I CB 1.913 39.891 38.000 -0.036 0.000 1.315 864 I HN 0.612 8.708 8.210 -0.191 0.000 0.451 865 Y N 6.633 127.056 120.300 0.205 0.000 2.360 865 Y HA 0.923 5.764 4.550 0.098 -0.233 0.337 865 Y C -0.350 175.812 175.900 0.438 0.000 1.039 865 Y CA -2.544 55.658 58.100 0.170 0.000 1.109 865 Y CB 2.400 40.776 38.460 -0.140 0.000 1.201 865 Y HN 0.537 8.985 8.280 0.281 0.000 0.458 866 Y N -3.578 117.017 120.300 0.492 0.000 2.513 866 Y HA 1.057 6.140 4.550 0.477 -0.247 0.340 866 Y C -2.220 173.857 175.900 0.296 0.000 1.055 866 Y CA -2.630 55.714 58.100 0.407 0.000 1.020 866 Y CB 3.872 42.445 38.460 0.188 0.000 1.301 866 Y HN 0.542 8.811 8.280 -0.020 0.000 0.453 867 R N 0.625 121.266 120.500 0.235 0.000 2.626 867 R HA 0.612 4.936 4.340 -0.026 0.000 0.274 867 R C -2.887 173.427 176.300 0.025 0.000 1.031 867 R CA -3.229 52.816 56.100 -0.093 0.000 0.898 867 R CB 4.728 34.516 30.300 -0.853 0.000 1.222 867 R HN 0.345 8.819 8.270 0.341 0.000 0.455 868 P HA 0.145 4.282 4.420 -0.748 -0.166 0.264 868 P C 0.620 177.769 177.300 -0.252 0.000 1.193 868 P CA 0.145 63.016 63.100 -0.381 0.000 0.763 868 P CB 0.278 31.795 31.700 -0.305 0.000 0.810 869 T N 6.034 120.446 114.554 -0.238 0.000 2.849 869 T HA -0.392 4.234 4.350 -0.105 -0.338 0.270 869 T C 0.664 175.294 174.700 -0.117 0.000 1.066 869 T CA 3.616 65.637 62.100 -0.132 0.000 1.130 869 T CB -0.171 68.642 68.868 -0.091 0.000 0.864 869 T HN 0.510 8.445 8.240 -0.309 0.120 0.481 870 D N -0.565 119.755 120.400 -0.134 0.000 2.309 870 D HA -0.041 4.551 4.640 -0.079 0.000 0.212 870 D C -0.602 175.643 176.300 -0.092 0.000 0.968 870 D CA 1.517 55.458 54.000 -0.099 0.000 0.882 870 D CB -0.176 40.567 40.800 -0.094 0.000 0.918 870 D HN 0.160 8.414 8.370 -0.165 0.017 0.503 871 S N -0.544 115.085 115.700 -0.118 0.000 2.499 871 S HA -0.015 4.402 4.470 -0.089 0.000 0.279 871 S C -0.801 173.732 174.600 -0.112 0.000 1.219 871 S CA -0.218 57.914 58.200 -0.113 0.000 1.062 871 S CB 0.694 63.808 63.200 -0.143 0.000 0.978 871 S HN -0.451 7.635 8.310 -0.142 0.139 0.489 872 D N 4.175 124.529 120.400 -0.077 0.000 2.424 872 D HA 0.149 4.754 4.640 -0.059 0.000 0.220 872 D C -0.734 175.539 176.300 -0.046 0.000 1.150 872 D CA -0.560 53.407 54.000 -0.055 0.000 0.831 872 D CB 0.180 40.961 40.800 -0.033 0.000 0.981 872 D HN 0.222 8.553 8.370 -0.066 0.000 0.500 873 N N 1.832 120.494 118.700 -0.064 0.000 2.437 873 N HA 0.052 4.776 4.740 -0.026 0.000 0.243 873 N C 0.140 175.628 175.510 -0.037 0.000 1.041 873 N CA -0.523 52.500 53.050 -0.044 0.000 0.940 873 N CB 0.652 39.111 38.487 -0.046 0.000 1.133 873 N HN -0.749 7.520 8.380 -0.084 0.061 0.506 874 D N 6.105 126.517 120.400 0.020 0.000 2.378 874 D HA -0.087 4.686 4.640 0.222 0.000 0.222 874 D C 0.974 177.346 176.300 0.119 0.000 0.980 874 D CA 2.091 56.159 54.000 0.114 0.000 0.907 874 D CB -0.346 40.490 40.800 0.061 0.000 0.899 874 D HN 0.682 9.061 8.370 0.015 0.000 0.527 875 S N -1.528 114.198 115.700 0.042 0.000 2.562 875 S HA -0.101 4.394 4.470 0.042 0.000 0.221 875 S C 0.272 174.886 174.600 0.023 0.000 0.975 875 S CA 1.295 59.515 58.200 0.032 0.000 0.918 875 S CB 0.235 63.439 63.200 0.006 0.000 0.772 875 S HN -0.354 8.235 8.310 0.017 -0.268 0.531 876 D N -0.600 119.787 120.400 -0.021 0.000 2.328 876 D HA 0.208 4.820 4.640 -0.048 0.000 0.221 876 D C -0.966 175.264 176.300 -0.116 0.000 1.072 876 D CA -0.096 53.857 54.000 -0.079 0.000 0.850 876 D CB 0.320 41.039 40.800 -0.136 0.000 0.922 876 D HN -0.473 7.716 8.370 -0.039 0.157 0.516 877 Y N -0.929 119.337 120.300 -0.056 0.000 2.425 877 Y HA -0.231 4.437 4.550 -0.057 -0.152 0.331 877 Y C 0.370 176.210 175.900 -0.101 0.000 1.157 877 Y CA 1.362 59.429 58.100 -0.055 0.000 1.372 877 Y CB 0.374 38.826 38.460 -0.014 0.000 1.253 877 Y HN -0.876 7.469 8.280 0.194 0.051 0.536 878 K N 4.855 125.156 120.400 -0.165 0.000 2.087 878 K HA 0.184 4.402 4.320 -0.170 0.000 0.255 878 K C 0.443 176.781 176.600 -0.437 0.000 0.988 878 K CA -0.118 55.957 56.287 -0.353 0.000 0.915 878 K CB 1.444 33.603 32.500 -0.569 0.000 1.043 878 K HN 0.503 8.582 8.250 -0.286 0.000 0.457 879 R N 3.974 124.312 120.500 -0.271 0.000 2.561 879 R HA 0.492 4.832 4.340 0.000 0.000 0.297 879 R C -0.936 175.313 176.300 -0.085 0.000 0.969 879 R CA -0.505 55.424 56.100 -0.284 0.000 0.879 879 R CB 1.269 31.352 30.300 -0.363 0.000 1.178 879 R HN 0.296 nan 8.270 nan 0.000 0.445 880 D N 5.693 126.116 120.400 0.038 0.000 2.185 880 D HA 0.400 5.097 4.640 0.095 0.000 0.247 880 D C -1.490 174.806 176.300 -0.007 0.000 1.027 880 D CA -0.891 53.157 54.000 0.079 0.000 0.861 880 D CB 3.415 44.324 40.800 0.182 0.000 1.202 880 D HN 0.240 8.642 8.370 0.054 0.000 0.453 881 V N 2.131 122.067 119.914 0.037 0.000 2.394 881 V HA 0.404 4.798 4.120 0.203 -0.152 0.282 881 V C -0.332 175.773 176.094 0.018 0.000 1.031 881 V CA -0.804 61.565 62.300 0.115 0.000 0.881 881 V CB 1.361 33.284 31.823 0.167 0.000 0.982 881 V HN 0.283 8.499 8.190 0.043 0.000 0.451 882 V N 7.070 126.993 119.914 0.015 0.000 2.769 882 V HA 0.231 4.330 4.120 -0.034 0.000 0.312 882 V C 0.827 176.950 176.094 0.048 0.000 1.061 882 V CA -1.421 60.874 62.300 -0.008 0.000 0.931 882 V CB 2.769 34.567 31.823 -0.041 0.000 1.010 882 V HN 0.691 8.919 8.190 0.064 0.000 0.433 883 E N 6.400 126.617 120.200 0.029 0.000 2.418 883 E HA 0.084 4.434 4.350 0.000 0.000 0.261 883 E C 1.261 177.865 176.600 0.008 0.000 1.070 883 E CA -0.002 56.388 56.400 -0.017 0.000 0.931 883 E CB 0.220 29.911 29.700 -0.015 0.000 0.954 883 E HN 0.411 nan 8.360 nan 0.000 0.439 884 G N -0.652 108.049 108.800 -0.164 0.000 2.559 884 G HA2 -0.127 3.516 3.960 -0.528 0.000 0.216 884 G HA3 -0.127 3.757 3.960 -0.379 -0.151 0.216 884 G C -0.203 174.737 174.900 0.067 0.000 1.126 884 G CA 1.390 46.334 45.100 -0.261 0.000 0.778 884 G HN 0.226 8.395 8.290 -0.202 0.000 0.543 885 S N -3.163 112.592 115.700 0.092 0.000 2.503 885 S HA -0.011 4.530 4.470 0.118 0.000 0.217 885 S C 0.512 175.183 174.600 0.120 0.000 0.999 885 S CA -0.269 57.994 58.200 0.105 0.000 0.914 885 S CB 0.190 63.411 63.200 0.035 0.000 0.782 885 S HN -0.402 7.884 8.310 0.046 0.051 0.520 886 K N 2.436 122.924 120.400 0.146 0.000 2.237 886 K HA 0.025 4.242 4.320 -0.172 0.000 0.270 886 K C -0.426 176.055 176.600 -0.198 0.000 1.015 886 K CA 0.186 56.431 56.287 -0.070 0.000 0.949 886 K CB 0.687 33.117 32.500 -0.116 0.000 0.976 886 K HN -0.796 7.589 8.250 0.226 0.000 0.472 887 Q N -1.909 117.537 119.800 -0.590 0.000 2.149 887 Q HA 0.216 3.499 4.340 -1.763 0.000 0.221 887 Q C -1.300 173.703 176.000 -1.660 0.000 0.807 887 Q CA -0.102 54.965 55.803 -1.227 0.000 1.000 887 Q CB 1.196 29.589 28.738 -0.574 0.000 1.157 887 Q HN 0.382 8.365 8.270 -0.478 0.000 0.487 888 W N -5.404 115.137 121.300 -1.265 0.000 3.075 888 W HA 0.767 4.896 4.660 -1.089 -0.122 0.334 888 W C -1.869 174.527 176.519 -0.205 0.000 1.243 888 W CA -2.068 54.773 57.345 -0.839 0.000 1.170 888 W CB 2.577 31.787 29.460 -0.416 0.000 1.452 888 W HN -0.559 6.937 8.180 -1.141 0.000 0.572 889 H N -0.545 118.639 119.070 0.190 0.000 3.079 889 H HA 0.174 4.628 4.556 -0.171 0.000 0.356 889 H C -1.872 173.623 175.328 0.280 0.000 1.221 889 H CA -0.029 56.101 56.048 0.137 0.000 1.185 889 H CB 3.874 33.784 29.762 0.247 0.000 1.882 889 H HN 0.215 8.785 8.280 0.484 0.000 0.543 890 M N 4.508 123.873 119.600 -0.390 0.000 2.088 890 M HA 0.282 4.821 4.480 -0.154 -0.151 0.346 890 M C -0.517 175.347 176.300 -0.727 0.000 1.111 890 M CA -1.008 54.089 55.300 -0.339 0.000 1.017 890 M CB 0.706 33.251 32.600 -0.091 0.000 1.568 890 M HN 0.180 8.181 8.290 -0.482 0.000 0.445 891 I N 4.070 124.354 120.570 -0.477 0.000 2.441 891 I HA 0.151 4.079 4.170 -0.403 0.000 0.287 891 I C -0.360 175.533 176.117 -0.373 0.000 1.049 891 I CA -0.504 60.525 61.300 -0.451 0.000 1.381 891 I CB 0.823 38.469 38.000 -0.590 0.000 1.409 891 I HN 0.343 8.354 8.210 -0.331 0.000 0.523 892 G N 2.379 110.995 108.800 -0.308 0.000 3.140 892 G HA2 0.241 4.154 3.960 -0.328 0.000 0.271 892 G HA3 0.241 3.929 3.960 -0.453 0.000 0.271 892 G C -1.707 173.039 174.900 -0.256 0.000 1.370 892 G CA -1.189 43.699 45.100 -0.353 0.000 1.014 892 G HN -0.038 8.117 8.290 -0.226 0.000 0.541 893 H N -3.807 115.230 119.070 -0.055 0.000 2.791 893 H HA -0.380 4.177 4.556 0.002 0.000 0.302 893 H C -0.260 175.066 175.328 -0.003 0.000 1.198 893 H CA 0.863 56.906 56.048 -0.008 0.000 1.145 893 H CB -2.103 27.675 29.762 0.027 0.000 1.385 893 H HN 0.238 8.138 8.280 -0.633 0.000 0.409 894 L N -2.092 119.120 121.223 -0.018 0.000 2.416 894 L HA 0.125 4.495 4.340 0.050 0.000 0.263 894 L C 1.501 178.441 176.870 0.116 0.000 1.065 894 L CA -0.318 54.517 54.840 -0.008 0.000 0.798 894 L CB 0.720 42.613 42.059 -0.277 0.000 1.267 894 L HN -0.444 7.718 8.230 -0.090 0.014 0.467 895 Q N 1.242 121.194 119.800 0.253 0.000 2.235 895 Q HA 0.482 4.822 4.340 0.000 0.000 0.250 895 Q C -1.966 174.132 176.000 0.162 0.000 0.909 895 Q CA -2.581 53.335 55.803 0.189 0.000 0.910 895 Q CB -0.481 28.369 28.738 0.186 0.000 1.223 895 Q HN 0.109 nan 8.270 nan 0.000 0.432 896 P HA -0.156 nan 4.420 nan 0.000 0.267 896 P C -0.771 176.571 177.300 0.070 0.000 1.200 896 P CA 0.609 63.753 63.100 0.073 0.000 0.772 896 P CB 0.334 32.062 31.700 0.046 0.000 0.855 897 E N -1.522 118.715 120.200 0.061 0.000 2.269 897 E HA -0.376 3.974 4.350 0.000 0.000 0.223 897 E C -1.246 175.374 176.600 0.034 0.000 1.244 897 E CA 0.881 57.307 56.400 0.043 0.000 0.713 897 E CB -1.391 28.324 29.700 0.025 0.000 1.178 897 E HN 0.392 nan 8.360 nan 0.000 0.370 898 T N 0.742 115.333 114.554 0.062 0.000 2.881 898 T HA 0.203 4.511 4.350 -0.070 0.000 0.290 898 T C -1.819 172.844 174.700 -0.062 0.000 1.000 898 T CA -0.370 61.712 62.100 -0.030 0.000 0.978 898 T CB 2.876 71.721 68.868 -0.038 0.000 0.997 898 T HN -0.300 8.010 8.240 0.116 0.000 0.443 899 S N 4.630 120.229 115.700 -0.168 0.000 2.545 899 S HA 0.108 4.732 4.470 0.024 -0.139 0.275 899 S C -0.787 173.607 174.600 -0.343 0.000 1.299 899 S CA -0.274 57.858 58.200 -0.113 0.000 1.048 899 S CB 0.654 63.814 63.200 -0.067 0.000 0.938 899 S HN 0.357 8.562 8.310 -0.174 0.000 0.496 900 Y N 5.885 126.215 120.300 0.049 0.000 2.485 900 Y HA 0.449 5.209 4.550 0.053 -0.179 0.345 900 Y C -0.779 175.172 175.900 0.085 0.000 0.998 900 Y CA -1.198 56.945 58.100 0.072 0.000 1.059 900 Y CB 4.113 42.642 38.460 0.115 0.000 1.234 900 Y HN 0.833 9.149 8.280 0.241 0.108 0.461 901 D N 1.179 121.714 120.400 0.224 0.000 2.225 901 D HA 0.635 5.574 4.640 0.195 -0.182 0.248 901 D C -0.751 175.776 176.300 0.379 0.000 1.096 901 D CA -0.614 53.523 54.000 0.228 0.000 0.863 901 D CB 1.630 42.523 40.800 0.154 0.000 1.156 901 D HN 0.483 8.957 8.370 0.172 0.000 0.450 902 I N 1.748 122.510 120.570 0.319 0.000 2.534 902 I HA 0.791 5.443 4.170 0.421 -0.230 0.288 902 I C -1.936 174.307 176.117 0.210 0.000 1.077 902 I CA -1.191 60.298 61.300 0.316 0.000 1.051 902 I CB 3.182 41.326 38.000 0.239 0.000 1.234 902 I HN 0.376 8.735 8.210 0.248 0.000 0.425 903 K N 3.597 124.108 120.400 0.184 0.000 2.548 903 K HA 0.757 5.135 4.320 0.097 0.000 0.282 903 K C -2.251 174.473 176.600 0.208 0.000 1.006 903 K CA -1.701 54.645 56.287 0.099 0.000 0.892 903 K CB 4.509 36.959 32.500 -0.082 0.000 1.499 903 K HN 0.347 8.744 8.250 0.245 0.000 0.433 904 M N -2.047 117.692 119.600 0.232 0.000 2.644 904 M HA 0.722 5.576 4.480 0.411 -0.127 0.273 904 M C -1.398 175.078 176.300 0.293 0.000 1.253 904 M CA -0.380 55.068 55.300 0.246 0.000 0.852 904 M CB 3.088 35.620 32.600 -0.113 0.000 1.708 904 M HN 0.461 8.877 8.290 0.210 0.000 0.471 905 Q N -0.154 119.816 119.800 0.282 0.000 2.484 905 Q HA 0.924 5.264 4.340 0.000 0.000 0.285 905 Q C -1.324 174.729 176.000 0.090 0.000 1.097 905 Q CA -0.873 55.033 55.803 0.170 0.000 0.802 905 Q CB 3.964 32.830 28.738 0.213 0.000 1.444 905 Q HN 0.407 nan 8.270 nan 0.000 0.429 906 C N -2.092 117.184 119.300 -0.039 0.000 2.399 906 C HA 0.780 5.105 4.460 -0.427 -0.122 0.348 906 C C -1.282 173.559 174.990 -0.249 0.000 1.183 906 C CA -2.796 56.021 59.018 -0.336 0.000 2.023 906 C CB 3.180 30.522 27.740 -0.664 0.000 2.361 906 C HN 0.296 8.500 8.230 -0.043 0.000 0.521 907 F N -3.368 116.246 119.950 -0.560 0.000 2.686 907 F HA 0.981 5.472 4.527 -0.280 -0.132 0.311 907 F C -2.689 172.896 175.800 -0.358 0.000 1.128 907 F CA -1.899 55.860 58.000 -0.402 0.000 0.946 907 F CB 3.128 41.857 39.000 -0.453 0.000 1.336 907 F HN 0.523 8.201 8.300 -1.036 0.000 0.457 908 N N -0.338 118.337 118.700 -0.041 0.000 3.418 908 N HA 0.182 4.938 4.740 -0.162 -0.114 0.316 908 N C 1.744 177.308 175.510 0.090 0.000 1.601 908 N CA -0.558 52.449 53.050 -0.071 0.000 0.805 908 N CB -0.084 38.317 38.487 -0.145 0.000 1.873 908 N HN 0.382 8.809 8.380 0.079 0.000 0.615 909 E N -0.311 119.911 120.200 0.037 0.000 2.160 909 E HA -0.170 4.180 4.350 0.000 0.000 0.195 909 E C 1.205 177.826 176.600 0.034 0.000 0.991 909 E CA 1.626 58.053 56.400 0.045 0.000 0.810 909 E CB -0.232 29.480 29.700 0.019 0.000 0.742 909 E HN 0.460 nan 8.360 nan 0.000 0.466 910 G N -2.015 106.797 108.800 0.019 0.000 2.422 910 G HA2 -0.131 3.835 3.960 0.009 0.000 0.218 910 G HA3 -0.131 3.832 3.960 0.004 0.000 0.218 910 G C -0.618 174.293 174.900 0.019 0.000 1.140 910 G CA -0.044 45.063 45.100 0.012 0.000 0.775 910 G HN -0.270 8.194 8.290 0.009 -0.170 0.545 911 G N -1.353 107.470 108.800 0.039 0.000 2.350 911 G HA2 -0.161 3.828 3.960 0.049 0.000 0.276 911 G HA3 -0.161 3.811 3.960 0.021 0.000 0.276 911 G C -3.229 171.711 174.900 0.067 0.000 1.313 911 G CA -0.311 44.815 45.100 0.043 0.000 0.903 911 G HN -0.797 7.659 8.290 0.053 -0.134 0.490 912 E N -1.094 119.130 120.200 0.041 0.000 2.256 912 E HA 0.824 5.374 4.350 0.087 -0.149 0.267 912 E C -0.237 176.343 176.600 -0.032 0.000 0.892 912 E CA -2.116 54.311 56.400 0.046 0.000 0.775 912 E CB 2.852 32.593 29.700 0.069 0.000 1.207 912 E HN 0.032 8.401 8.360 0.014 0.000 0.420 913 S N 3.115 118.787 115.700 -0.047 0.000 2.634 913 S HA 0.054 4.638 4.470 -0.050 -0.145 0.261 913 S C 0.797 175.292 174.600 -0.174 0.000 1.271 913 S CA -0.726 57.432 58.200 -0.069 0.000 0.985 913 S CB 1.991 65.177 63.200 -0.023 0.000 0.968 913 S HN 0.320 8.610 8.310 -0.033 0.000 0.568 914 E N -0.963 119.152 120.200 -0.141 0.000 2.410 914 E HA -0.085 4.057 4.350 -0.347 0.000 0.255 914 E C -0.050 176.422 176.600 -0.214 0.000 1.194 914 E CA -0.098 56.175 56.400 -0.211 0.000 0.955 914 E CB 0.553 30.218 29.700 -0.060 0.000 0.988 914 E HN -0.297 8.019 8.360 -0.073 0.000 0.461 915 F N -1.340 118.609 119.950 -0.002 0.000 2.450 915 F HA 0.013 4.709 4.527 0.007 -0.164 0.339 915 F C 1.274 177.091 175.800 0.028 0.000 1.146 915 F CA 0.494 58.489 58.000 -0.008 0.000 1.267 915 F CB 0.949 39.903 39.000 -0.077 0.000 1.178 915 F HN -0.032 8.170 8.300 -0.164 0.000 0.585 916 S N 1.820 117.669 115.700 0.250 0.000 2.598 916 S HA -0.175 4.486 4.470 0.177 -0.086 0.256 916 S C 0.223 174.919 174.600 0.159 0.000 1.350 916 S CA -0.253 58.053 58.200 0.176 0.000 0.984 916 S CB 1.153 64.423 63.200 0.115 0.000 0.930 916 S HN 0.260 8.731 8.310 0.268 0.000 0.577 917 N N -1.675 117.112 118.700 0.146 0.000 2.305 917 N HA -0.219 4.593 4.740 0.120 0.000 0.232 917 N C -1.671 173.887 175.510 0.079 0.000 1.274 917 N CA 0.521 53.642 53.050 0.117 0.000 0.870 917 N CB -0.072 38.495 38.487 0.134 0.000 1.105 917 N HN 0.149 8.633 8.380 0.173 0.000 0.436 918 V N 0.436 120.394 119.914 0.074 0.000 2.357 918 V HA 0.267 4.607 4.120 0.074 -0.175 0.284 918 V C -0.463 175.683 176.094 0.085 0.000 1.018 918 V CA -1.121 61.223 62.300 0.073 0.000 0.841 918 V CB 1.121 32.980 31.823 0.060 0.000 0.991 918 V HN 0.080 8.317 8.190 0.078 0.000 0.437 919 M N 7.323 126.982 119.600 0.098 0.000 2.409 919 M HA 0.281 4.814 4.480 0.089 0.000 0.329 919 M C -1.280 175.093 176.300 0.120 0.000 1.180 919 M CA -2.077 53.283 55.300 0.101 0.000 1.053 919 M CB 2.065 34.723 32.600 0.098 0.000 1.586 919 M HN 0.348 8.703 8.290 0.107 0.000 0.461 920 I N -0.342 120.291 120.570 0.106 0.000 2.436 920 I HA 0.539 4.993 4.170 0.127 -0.208 0.289 920 I C -0.509 175.673 176.117 0.109 0.000 1.010 920 I CA -1.167 60.197 61.300 0.107 0.000 1.098 920 I CB 2.713 40.758 38.000 0.076 0.000 1.266 920 I HN 0.024 8.292 8.210 0.095 0.000 0.434 921 C N 7.691 127.073 119.300 0.136 0.000 2.891 921 C HA 0.322 4.845 4.460 0.106 0.000 0.342 921 C C -2.507 172.584 174.990 0.168 0.000 1.126 921 C CA -1.383 57.715 59.018 0.133 0.000 1.322 921 C CB 3.864 31.683 27.740 0.132 0.000 1.763 921 C HN 0.885 9.212 8.230 0.162 0.000 0.491 922 E N 7.432 127.707 120.200 0.125 0.000 2.191 922 E HA 0.616 5.280 4.350 0.173 -0.211 0.278 922 E C -0.126 176.550 176.600 0.126 0.000 0.972 922 E CA -1.119 55.359 56.400 0.130 0.000 0.804 922 E CB 2.240 31.982 29.700 0.070 0.000 1.110 922 E HN 0.051 8.469 8.360 0.097 0.000 0.394 923 T N 0.929 115.580 114.554 0.162 0.000 2.802 923 T HA -0.200 4.191 4.350 0.069 0.000 0.305 923 T C 0.347 175.085 174.700 0.064 0.000 1.053 923 T CA 0.037 62.197 62.100 0.099 0.000 1.058 923 T CB 1.008 69.947 68.868 0.118 0.000 0.988 923 T HN -0.157 8.225 8.240 0.238 0.000 0.539 924 K N 0.000 120.423 120.400 0.038 0.000 2.780 924 K HA 0.000 4.335 4.320 0.025 0.000 0.191 924 K CA 0.000 56.302 56.287 0.026 0.000 0.838 924 K CB 0.000 32.507 32.500 0.012 0.000 1.064 924 K HN 0.000 8.268 8.250 0.030 0.000 0.543