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 2e71_1_A DATA FIRST_RESID 710 DATA SEQUENCE GSSGSSGERR EKKNKIMQAK EDFKKMMEEA KFNPRATFSE FAAKHAKDSR DATA SEQUENCE FKAIEKMKDR EALFNEFVAA ARKKEKESGP SSG 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 710 G HA2 0.000 nan 3.960 nan 0.000 0.244 710 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 710 G C 0.000 174.912 174.900 0.019 0.000 0.946 710 G CA 0.000 45.111 45.100 0.018 0.000 0.502 711 S N -0.456 115.253 115.700 0.015 0.000 2.617 711 S HA 0.434 4.914 4.470 0.017 0.000 0.283 711 S C -0.821 173.787 174.600 0.013 0.000 1.189 711 S CA -0.251 57.957 58.200 0.014 0.000 1.036 711 S CB 0.713 63.918 63.200 0.009 0.000 1.014 711 S HN -0.031 8.287 8.310 0.012 0.000 0.522 712 S N 1.806 117.514 115.700 0.013 0.000 2.625 712 S HA 0.276 4.751 4.470 0.008 0.000 0.271 712 S C -1.065 173.539 174.600 0.006 0.000 1.161 712 S CA 0.080 58.286 58.200 0.010 0.000 0.820 712 S CB 1.620 64.827 63.200 0.013 0.000 1.137 712 S HN 0.311 8.630 8.310 0.014 0.000 0.470 713 G N 0.696 109.497 108.800 0.000 0.000 2.362 713 G HA2 0.020 3.976 3.960 -0.007 0.000 0.288 713 G HA3 0.020 3.980 3.960 0.000 0.000 0.288 713 G C -1.996 172.901 174.900 -0.005 0.000 1.305 713 G CA -0.310 44.789 45.100 -0.003 0.000 0.910 713 G HN 0.025 8.315 8.290 -0.000 0.000 0.518 714 S N -1.135 114.562 115.700 -0.006 0.000 2.648 714 S HA 0.399 4.865 4.470 -0.006 0.000 0.305 714 S C -0.529 174.069 174.600 -0.004 0.000 1.094 714 S CA -1.409 56.787 58.200 -0.006 0.000 0.983 714 S CB 0.828 64.021 63.200 -0.011 0.000 1.101 714 S HN 0.055 8.363 8.310 -0.004 0.000 0.514 715 S N 2.161 117.859 115.700 -0.004 0.000 2.776 715 S HA 0.205 4.674 4.470 -0.002 0.000 0.284 715 S C -0.131 174.467 174.600 -0.003 0.000 1.160 715 S CA 0.051 58.249 58.200 -0.002 0.000 1.051 715 S CB 1.207 64.406 63.200 -0.002 0.000 1.037 715 S HN 0.076 8.383 8.310 -0.005 0.000 0.485 716 G N 4.873 113.671 108.800 -0.003 0.000 2.815 716 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.234 716 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.234 716 G C -0.594 174.303 174.900 -0.005 0.000 0.971 716 G CA -0.271 44.827 45.100 -0.003 0.000 1.124 716 G HN 0.046 8.335 8.290 -0.002 0.000 0.435 717 E N 3.243 123.439 120.200 -0.005 0.000 2.302 717 E HA -0.039 4.306 4.350 -0.009 0.000 0.255 717 E C -0.461 176.135 176.600 -0.007 0.000 1.099 717 E CA -1.260 55.135 56.400 -0.008 0.000 0.929 717 E CB 1.598 31.292 29.700 -0.010 0.000 1.203 717 E HN 0.036 8.393 8.360 -0.004 0.000 0.459 718 R N 0.781 121.276 120.500 -0.009 0.000 2.312 718 R HA 0.171 4.507 4.340 -0.006 0.000 0.310 718 R C -0.544 175.751 176.300 -0.009 0.000 1.064 718 R CA -0.278 55.817 56.100 -0.008 0.000 0.983 718 R CB 0.071 30.366 30.300 -0.008 0.000 1.139 718 R HN 0.301 8.564 8.270 -0.011 0.000 0.536 719 R N 2.426 122.922 120.500 -0.007 0.000 2.528 719 R HA 0.114 4.449 4.340 -0.010 0.000 0.271 719 R C -0.312 175.985 176.300 -0.006 0.000 1.056 719 R CA -0.332 55.764 56.100 -0.007 0.000 1.117 719 R CB 0.708 31.005 30.300 -0.004 0.000 1.085 719 R HN 0.245 8.512 8.270 -0.005 0.000 0.530 720 E N 1.978 122.174 120.200 -0.006 0.000 2.254 720 E HA 0.078 4.425 4.350 -0.004 0.000 0.261 720 E C 0.594 177.192 176.600 -0.003 0.000 1.051 720 E CA -0.551 55.846 56.400 -0.005 0.000 0.902 720 E CB 1.021 30.717 29.700 -0.006 0.000 1.168 720 E HN 0.199 8.555 8.360 -0.007 0.000 0.423 721 K N 1.662 122.061 120.400 -0.002 0.000 3.165 721 K HA -0.016 4.304 4.320 -0.000 0.000 0.270 721 K C -1.030 175.571 176.600 0.000 0.000 1.111 721 K CA 0.114 56.400 56.287 -0.000 0.000 1.216 721 K CB -0.580 31.919 32.500 -0.000 0.000 1.229 721 K HN 0.159 8.407 8.250 -0.002 0.000 0.435 722 K N -1.586 118.814 120.400 0.000 0.000 2.480 722 K HA 0.159 4.481 4.320 0.002 0.000 0.258 722 K C -1.189 175.412 176.600 0.002 0.000 0.990 722 K CA -0.800 55.488 56.287 0.001 0.000 0.857 722 K CB 2.669 35.169 32.500 0.000 0.000 1.384 722 K HN -0.535 7.592 8.250 -0.001 0.122 0.446 723 N N 1.342 120.045 118.700 0.004 0.000 2.597 723 N HA 0.005 4.749 4.740 0.007 0.000 0.269 723 N C 0.256 175.771 175.510 0.007 0.000 1.204 723 N CA 0.018 53.072 53.050 0.007 0.000 0.947 723 N CB -0.462 38.030 38.487 0.009 0.000 1.258 723 N HN 0.453 8.835 8.380 0.005 0.000 0.508 724 K N 0.527 120.929 120.400 0.003 0.000 2.078 724 K HA -0.102 4.221 4.320 0.005 0.000 0.203 724 K C 1.013 177.613 176.600 -0.000 0.000 1.043 724 K CA 2.309 58.597 56.287 0.001 0.000 0.960 724 K CB 0.055 32.552 32.500 -0.004 0.000 0.761 724 K HN -0.696 7.454 8.250 0.001 0.101 0.448 725 I N 0.171 120.738 120.570 -0.004 0.000 2.069 725 I HA -0.459 3.701 4.170 -0.018 0.000 0.237 725 I C 1.887 178.009 176.117 0.008 0.000 1.053 725 I CA 3.017 64.313 61.300 -0.006 0.000 1.311 725 I CB -1.086 36.910 38.000 -0.007 0.000 1.030 725 I HN -0.075 8.133 8.210 -0.004 0.000 0.398 726 M N -2.538 117.070 119.600 0.014 0.000 2.226 726 M HA -0.528 3.969 4.480 0.028 0.000 0.257 726 M C 2.380 178.700 176.300 0.033 0.000 1.070 726 M CA 3.250 58.565 55.300 0.024 0.000 1.087 726 M CB -1.757 30.855 32.600 0.020 0.000 1.278 726 M HN -0.127 8.169 8.290 0.010 0.000 0.426 727 Q N -1.224 118.593 119.800 0.028 0.000 2.012 727 Q HA -0.487 3.876 4.340 0.038 0.000 0.211 727 Q C 1.862 177.891 176.000 0.048 0.000 1.009 727 Q CA 3.300 59.124 55.803 0.035 0.000 0.866 727 Q CB -0.159 28.595 28.738 0.027 0.000 0.945 727 Q HN -0.369 7.914 8.270 0.021 0.000 0.414 728 A N -0.766 122.076 122.820 0.037 0.000 1.849 728 A HA -0.337 4.159 4.320 0.057 -0.142 0.217 728 A C 2.245 179.881 177.584 0.087 0.000 1.202 728 A CA 3.019 55.081 52.037 0.042 0.000 0.629 728 A CB -0.711 18.283 19.000 -0.011 0.000 0.834 728 A HN -0.238 7.925 8.150 0.022 0.000 0.447 729 K N -1.564 118.877 120.400 0.067 0.000 2.107 729 K HA -0.494 3.918 4.320 0.154 0.000 0.211 729 K C 2.196 178.894 176.600 0.163 0.000 1.049 729 K CA 3.829 60.188 56.287 0.121 0.000 0.927 729 K CB -0.339 32.208 32.500 0.077 0.000 0.714 729 K HN 0.162 8.431 8.250 0.032 0.000 0.452 730 E N -0.454 119.814 120.200 0.112 0.000 2.017 730 E HA -0.470 3.936 4.350 0.094 0.000 0.193 730 E C 1.872 178.543 176.600 0.119 0.000 0.997 730 E CA 3.450 59.910 56.400 0.099 0.000 0.804 730 E CB -0.082 29.659 29.700 0.069 0.000 0.757 730 E HN 0.096 8.407 8.360 0.086 0.100 0.448 731 D N -0.575 119.902 120.400 0.128 0.000 2.149 731 D HA -0.314 4.389 4.640 0.105 0.000 0.198 731 D C 2.558 178.976 176.300 0.196 0.000 0.990 731 D CA 3.272 57.356 54.000 0.139 0.000 0.839 731 D CB -0.382 40.499 40.800 0.135 0.000 0.948 731 D HN -0.355 8.083 8.370 0.113 0.000 0.460 732 F N 1.982 121.971 119.950 0.065 0.000 2.037 732 F HA -0.235 4.362 4.527 0.117 0.000 0.291 732 F C 0.357 176.209 175.800 0.087 0.000 1.137 732 F CA 2.771 60.823 58.000 0.087 0.000 1.178 732 F CB 0.217 39.255 39.000 0.064 0.000 0.995 732 F HN 0.279 8.679 8.300 0.327 0.096 0.472 733 K N -1.708 118.776 120.400 0.140 0.000 2.074 733 K HA -0.505 3.800 4.320 -0.025 0.000 0.209 733 K C 2.486 179.098 176.600 0.020 0.000 1.048 733 K CA 3.486 59.804 56.287 0.051 0.000 0.926 733 K CB -0.579 31.998 32.500 0.129 0.000 0.713 733 K HN 0.266 8.700 8.250 0.307 0.000 0.444 734 K N -1.711 118.714 120.400 0.042 0.000 2.062 734 K HA -0.137 4.207 4.320 0.040 0.000 0.205 734 K C 2.264 178.867 176.600 0.004 0.000 1.051 734 K CA 2.292 58.600 56.287 0.034 0.000 0.941 734 K CB -0.288 32.241 32.500 0.048 0.000 0.719 734 K HN 0.175 8.459 8.250 0.076 0.011 0.440 735 M N 1.946 121.540 119.600 -0.009 0.000 2.106 735 M HA -0.337 4.364 4.480 0.000 -0.221 0.259 735 M C 2.577 178.807 176.300 -0.116 0.000 1.068 735 M CA 3.620 58.899 55.300 -0.035 0.000 1.100 735 M CB 0.070 32.673 32.600 0.005 0.000 1.351 735 M HN 0.010 8.124 8.290 0.022 0.190 0.404 736 M N -1.741 117.724 119.600 -0.225 0.000 2.099 736 M HA -0.459 3.886 4.480 -0.225 0.000 0.262 736 M C 1.999 178.204 176.300 -0.157 0.000 1.067 736 M CA 4.313 59.390 55.300 -0.372 0.000 1.124 736 M CB -0.101 31.894 32.600 -1.008 0.000 1.353 736 M HN 0.179 8.304 8.290 -0.266 0.005 0.410 737 E N -1.056 119.178 120.200 0.056 0.000 2.130 737 E HA -0.396 4.120 4.350 0.275 0.000 0.196 737 E C 1.958 178.585 176.600 0.046 0.000 0.998 737 E CA 2.683 59.169 56.400 0.143 0.000 0.806 737 E CB -0.332 29.421 29.700 0.088 0.000 0.738 737 E HN -0.463 7.906 8.360 0.015 0.000 0.459 738 E N -3.331 116.881 120.200 0.020 0.000 2.076 738 E HA -0.152 4.212 4.350 0.024 0.000 0.190 738 E C 0.761 177.385 176.600 0.040 0.000 0.979 738 E CA 1.504 57.920 56.400 0.025 0.000 0.807 738 E CB 0.156 29.873 29.700 0.029 0.000 0.761 738 E HN -0.621 7.725 8.360 0.006 0.018 0.454 739 A N -2.284 120.560 122.820 0.040 0.000 1.940 739 A HA -0.164 4.250 4.320 0.157 0.000 0.219 739 A C 0.423 178.072 177.584 0.108 0.000 1.176 739 A CA 1.248 53.357 52.037 0.120 0.000 0.631 739 A CB 0.226 19.330 19.000 0.175 0.000 0.814 739 A HN -0.513 7.566 8.150 -0.002 0.070 0.446 740 K N -4.749 115.655 120.400 0.006 0.000 3.148 740 K HA -0.358 3.897 4.320 -0.110 0.000 0.267 740 K C -0.631 175.967 176.600 -0.004 0.000 0.996 740 K CA 0.652 56.911 56.287 -0.047 0.000 0.737 740 K CB -2.265 30.231 32.500 -0.006 0.000 1.308 740 K HN -0.225 8.005 8.250 -0.015 0.011 0.470 741 F N -2.715 117.348 119.950 0.189 0.000 2.472 741 F HA -0.080 4.547 4.527 0.166 0.000 0.312 741 F C -0.557 175.338 175.800 0.159 0.000 1.256 741 F CA -1.033 57.078 58.000 0.186 0.000 1.275 741 F CB 0.169 39.316 39.000 0.246 0.000 1.228 741 F HN -0.254 7.865 8.300 -0.294 0.004 0.567 742 N N -0.112 118.933 118.700 0.575 0.000 2.498 742 N HA 0.209 5.097 4.740 0.247 0.000 0.287 742 N C -0.694 175.110 175.510 0.489 0.000 1.097 742 N CA -1.313 51.964 53.050 0.378 0.000 0.973 742 N CB 0.148 38.772 38.487 0.229 0.000 1.153 742 N HN 0.040 8.743 8.380 0.538 0.000 0.472 743 P HA -0.016 4.621 4.420 0.361 0.000 0.223 743 P C 0.054 177.479 177.300 0.210 0.000 1.151 743 P CA 1.380 64.637 63.100 0.261 0.000 0.787 743 P CB 0.433 32.204 31.700 0.119 0.000 0.788 744 R N -2.910 117.694 120.500 0.173 0.000 2.096 744 R HA -0.193 4.216 4.340 0.116 0.000 0.235 744 R C 0.370 176.756 176.300 0.144 0.000 1.127 744 R CA 0.831 57.012 56.100 0.134 0.000 0.968 744 R CB -0.361 30.002 30.300 0.105 0.000 0.861 744 R HN -0.164 8.167 8.270 0.173 0.042 0.440 745 A N -1.045 121.874 122.820 0.165 0.000 2.429 745 A HA -0.076 4.303 4.320 0.099 0.000 0.242 745 A C -0.492 177.193 177.584 0.168 0.000 1.088 745 A CA 0.100 52.216 52.037 0.133 0.000 0.784 745 A CB 0.432 19.495 19.000 0.105 0.000 1.038 745 A HN -0.587 7.667 8.150 0.195 0.013 0.501 746 T N -0.944 113.671 114.554 0.101 0.000 2.928 746 T HA 0.084 4.551 4.350 0.196 0.000 0.284 746 T C 0.880 175.553 174.700 -0.046 0.000 1.008 746 T CA -1.219 60.940 62.100 0.097 0.000 1.057 746 T CB 1.663 70.563 68.868 0.054 0.000 1.018 746 T HN -0.274 8.000 8.240 0.056 0.000 0.493 747 F N 8.132 127.874 119.950 -0.346 0.000 2.120 747 F HA -0.402 3.036 4.527 -1.815 0.000 0.300 747 F C 0.744 176.355 175.800 -0.314 0.000 1.095 747 F CA 3.031 60.521 58.000 -0.849 0.000 1.249 747 F CB 0.116 38.703 39.000 -0.687 0.000 0.995 747 F HN 0.657 9.031 8.300 0.123 0.000 0.480 748 S N -0.896 114.519 115.700 -0.474 0.000 2.359 748 S HA -0.435 3.590 4.470 -0.742 0.000 0.223 748 S C 1.814 176.192 174.600 -0.369 0.000 1.039 748 S CA 4.352 62.262 58.200 -0.482 0.000 1.042 748 S CB -0.609 62.466 63.200 -0.208 0.000 0.915 748 S HN -0.318 7.889 8.310 -0.164 0.004 0.439 749 E N -0.199 119.868 120.200 -0.222 0.000 2.038 749 E HA -0.280 3.969 4.350 -0.169 0.000 0.195 749 E C 2.128 178.616 176.600 -0.187 0.000 1.000 749 E CA 2.874 59.175 56.400 -0.164 0.000 0.803 749 E CB -0.455 29.197 29.700 -0.080 0.000 0.750 749 E HN -0.021 8.237 8.360 -0.170 0.000 0.448 750 F N 1.079 120.837 119.950 -0.320 0.000 2.091 750 F HA -0.519 3.892 4.527 -0.193 0.000 0.299 750 F C 1.137 176.798 175.800 -0.233 0.000 1.103 750 F CA 3.630 61.465 58.000 -0.277 0.000 1.228 750 F CB -0.247 38.520 39.000 -0.388 0.000 0.984 750 F HN -0.124 8.128 8.300 -0.080 0.000 0.477 751 A N -0.831 121.721 122.820 -0.446 0.000 1.859 751 A HA -0.481 3.730 4.320 -0.181 0.000 0.217 751 A C 0.785 177.938 177.584 -0.717 0.000 1.198 751 A CA 2.998 54.787 52.037 -0.412 0.000 0.629 751 A CB -0.647 18.165 19.000 -0.313 0.000 0.830 751 A HN 0.158 8.090 8.150 -0.363 0.000 0.446 752 A N -2.856 119.682 122.820 -0.470 0.000 1.902 752 A HA -0.200 3.896 4.320 -0.374 0.000 0.217 752 A C 2.963 180.273 177.584 -0.456 0.000 1.181 752 A CA 2.474 54.273 52.037 -0.397 0.000 0.623 752 A CB -0.351 18.491 19.000 -0.263 0.000 0.818 752 A HN -0.528 7.381 8.150 -0.401 0.000 0.443 753 K N -2.121 118.009 120.400 -0.450 0.000 2.063 753 K HA -0.298 3.805 4.320 -0.363 0.000 0.208 753 K C 1.591 177.793 176.600 -0.663 0.000 1.048 753 K CA 2.912 58.928 56.287 -0.452 0.000 0.928 753 K CB 0.218 32.522 32.500 -0.328 0.000 0.713 753 K HN 0.149 7.980 8.250 -0.410 0.172 0.442 754 H N -5.351 113.254 119.070 -0.776 0.000 2.472 754 H HA 0.179 4.446 4.556 -0.482 0.000 0.287 754 H C -1.003 173.561 175.328 -1.273 0.000 1.112 754 H CA -0.900 54.668 56.048 -0.800 0.000 1.021 754 H CB 0.208 29.532 29.762 -0.731 0.000 1.635 754 H HN -0.316 7.360 8.280 -0.856 0.091 0.559 755 A N -1.245 120.948 122.820 -1.044 0.000 1.898 755 A HA -0.142 3.168 4.320 -1.653 0.018 0.214 755 A C 0.397 177.802 177.584 -0.299 0.000 1.183 755 A CA 2.019 53.526 52.037 -0.883 0.000 0.622 755 A CB 0.751 19.467 19.000 -0.473 0.000 0.824 755 A HN -0.565 6.937 8.150 -0.772 0.185 0.444 756 K N -1.596 118.658 120.400 -0.244 0.000 2.211 756 K HA -0.287 3.990 4.320 -0.072 0.000 0.204 756 K C -0.593 175.986 176.600 -0.036 0.000 1.047 756 K CA 1.789 58.010 56.287 -0.110 0.000 0.935 756 K CB -0.111 32.317 32.500 -0.119 0.000 0.728 756 K HN -0.136 7.924 8.250 -0.317 0.000 0.452 757 D N -1.840 118.542 120.400 -0.031 0.000 2.356 757 D HA -0.087 4.592 4.640 0.064 0.000 0.272 757 D C 0.816 177.210 176.300 0.157 0.000 1.337 757 D CA 0.723 54.775 54.000 0.086 0.000 0.970 757 D CB -0.136 40.760 40.800 0.160 0.000 1.092 757 D HN -0.561 7.691 8.370 -0.137 0.036 0.516 758 S N 6.672 122.436 115.700 0.107 0.000 2.407 758 S HA -0.557 3.969 4.470 0.095 0.000 0.244 758 S C 1.722 176.406 174.600 0.139 0.000 1.077 758 S CA 3.806 62.069 58.200 0.104 0.000 1.159 758 S CB 0.242 63.484 63.200 0.070 0.000 1.045 758 S HN 0.094 8.449 8.310 0.075 0.000 0.438 759 R N -0.527 120.061 120.500 0.147 0.000 2.112 759 R HA -0.398 4.007 4.340 0.108 0.000 0.242 759 R C 2.542 178.964 176.300 0.204 0.000 1.137 759 R CA 3.013 59.207 56.100 0.156 0.000 0.944 759 R CB -0.409 29.991 30.300 0.168 0.000 0.857 759 R HN -0.516 7.899 8.270 0.132 -0.065 0.435 760 F N 0.577 120.608 119.950 0.136 0.000 2.120 760 F HA -0.340 4.380 4.527 0.322 0.000 0.300 760 F C 1.299 177.136 175.800 0.062 0.000 1.095 760 F CA 2.887 60.992 58.000 0.176 0.000 1.249 760 F CB -0.026 39.065 39.000 0.151 0.000 0.995 760 F HN -0.679 7.999 8.300 0.396 -0.140 0.480 761 K N -1.563 119.020 120.400 0.305 0.000 2.152 761 K HA -0.382 4.063 4.320 0.207 0.000 0.206 761 K C 1.474 178.055 176.600 -0.032 0.000 1.048 761 K CA 2.480 58.856 56.287 0.149 0.000 0.933 761 K CB -0.534 32.051 32.500 0.142 0.000 0.721 761 K HN -0.298 8.071 8.250 0.366 0.101 0.447 762 A N -1.413 121.387 122.820 -0.033 0.000 1.927 762 A HA -0.194 4.102 4.320 -0.041 0.000 0.220 762 A C 0.538 178.026 177.584 -0.160 0.000 1.185 762 A CA 2.267 54.262 52.037 -0.070 0.000 0.639 762 A CB 0.111 19.087 19.000 -0.039 0.000 0.820 762 A HN -0.294 7.737 8.150 0.027 0.135 0.451 763 I N -1.162 119.222 120.570 -0.310 0.000 2.260 763 I HA -0.080 3.905 4.170 -0.309 0.000 0.297 763 I C -0.404 175.506 176.117 -0.344 0.000 1.143 763 I CA -0.650 60.398 61.300 -0.420 0.000 1.271 763 I CB -2.723 34.793 38.000 -0.807 0.000 1.461 763 I HN -0.641 7.248 8.210 -0.352 0.109 0.530 764 E N 5.854 125.939 120.200 -0.192 0.000 2.162 764 E HA -0.162 4.123 4.350 -0.109 0.000 0.193 764 E C 0.328 176.879 176.600 -0.082 0.000 0.953 764 E CA 0.496 56.829 56.400 -0.112 0.000 0.849 764 E CB 0.530 30.192 29.700 -0.063 0.000 0.810 764 E HN -0.512 7.750 8.360 -0.164 0.000 0.470 765 K N 2.163 122.509 120.400 -0.090 0.000 2.321 765 K HA -0.218 4.077 4.320 -0.042 0.000 0.266 765 K C 1.330 177.896 176.600 -0.057 0.000 1.215 765 K CA 0.576 56.824 56.287 -0.065 0.000 1.225 765 K CB -0.702 31.754 32.500 -0.073 0.000 0.827 765 K HN 0.010 8.198 8.250 -0.103 0.000 0.478 766 M N 7.679 127.273 119.600 -0.011 0.000 2.113 766 M HA -0.524 4.009 4.480 0.089 0.000 0.255 766 M C 1.442 177.717 176.300 -0.041 0.000 1.073 766 M CA 5.181 60.497 55.300 0.027 0.000 1.091 766 M CB 0.051 32.683 32.600 0.054 0.000 1.309 766 M HN 0.298 8.586 8.290 -0.004 0.000 0.407 767 K N -3.195 117.180 120.400 -0.043 0.000 2.074 767 K HA -0.401 3.882 4.320 -0.061 0.000 0.209 767 K C 2.466 179.017 176.600 -0.082 0.000 1.048 767 K CA 3.739 59.992 56.287 -0.058 0.000 0.926 767 K CB -0.792 31.687 32.500 -0.036 0.000 0.713 767 K HN 0.182 8.416 8.250 -0.026 0.000 0.444 768 D N -0.891 119.456 120.400 -0.088 0.000 2.123 768 D HA -0.295 4.302 4.640 -0.073 0.000 0.196 768 D C 2.072 178.291 176.300 -0.134 0.000 0.992 768 D CA 3.511 57.447 54.000 -0.106 0.000 0.833 768 D CB -0.096 40.620 40.800 -0.139 0.000 0.954 768 D HN -0.306 7.925 8.370 -0.079 0.092 0.455 769 R N -1.046 119.350 120.500 -0.174 0.000 2.062 769 R HA -0.328 3.935 4.340 -0.127 0.000 0.231 769 R C 2.503 178.584 176.300 -0.366 0.000 1.136 769 R CA 3.688 59.687 56.100 -0.169 0.000 0.948 769 R CB -0.104 30.230 30.300 0.056 0.000 0.845 769 R HN -0.192 7.910 8.270 -0.147 0.080 0.430 770 E N -0.979 118.879 120.200 -0.569 0.000 2.118 770 E HA -0.299 3.483 4.350 -0.947 0.000 0.195 770 E C 1.987 178.496 176.600 -0.150 0.000 0.992 770 E CA 2.927 59.000 56.400 -0.545 0.000 0.804 770 E CB 0.085 29.579 29.700 -0.344 0.000 0.741 770 E HN 0.093 8.202 8.360 -0.418 0.000 0.458 771 A N 0.216 122.988 122.820 -0.081 0.000 1.832 771 A HA -0.264 4.056 4.320 0.000 0.000 0.214 771 A C 1.812 179.438 177.584 0.070 0.000 1.204 771 A CA 3.310 55.346 52.037 -0.002 0.000 0.606 771 A CB -0.529 18.466 19.000 -0.008 0.000 0.849 771 A HN 0.196 8.161 8.150 -0.114 0.117 0.445 772 L N -1.876 119.420 121.223 0.121 0.000 2.081 772 L HA -0.444 4.009 4.340 0.188 0.000 0.212 772 L C 2.286 179.329 176.870 0.289 0.000 1.080 772 L CA 2.982 57.971 54.840 0.249 0.000 0.754 772 L CB -0.254 42.064 42.059 0.432 0.000 0.893 772 L HN 0.018 8.291 8.230 0.071 0.000 0.433 773 F N -0.074 119.952 119.950 0.127 0.000 2.098 773 F HA -0.284 4.279 4.527 0.061 0.000 0.294 773 F C 1.515 177.375 175.800 0.100 0.000 1.107 773 F CA 3.263 61.305 58.000 0.071 0.000 1.234 773 F CB 0.468 39.456 39.000 -0.020 0.000 1.002 773 F HN 0.447 8.934 8.300 0.328 0.010 0.472 774 N N -0.878 117.914 118.700 0.153 0.000 2.060 774 N HA -0.469 4.315 4.740 0.074 0.000 0.195 774 N C 2.396 177.896 175.510 -0.017 0.000 1.028 774 N CA 3.425 56.511 53.050 0.059 0.000 0.861 774 N CB -0.676 37.850 38.487 0.065 0.000 1.029 774 N HN 0.051 8.438 8.380 0.208 0.117 0.428 775 E N 0.254 120.464 120.200 0.017 0.000 2.051 775 E HA -0.265 4.071 4.350 -0.023 0.000 0.192 775 E C 2.045 178.622 176.600 -0.037 0.000 0.991 775 E CA 2.629 59.027 56.400 -0.003 0.000 0.799 775 E CB -0.323 29.393 29.700 0.027 0.000 0.748 775 E HN -0.261 8.130 8.360 0.052 0.000 0.449 776 F N 0.127 119.972 119.950 -0.174 0.000 2.069 776 F HA -0.393 4.019 4.527 -0.192 0.000 0.298 776 F C 1.704 177.325 175.800 -0.298 0.000 1.113 776 F CA 3.543 61.397 58.000 -0.243 0.000 1.214 776 F CB 0.321 39.149 39.000 -0.286 0.000 0.978 776 F HN -0.587 7.723 8.300 0.129 0.068 0.474 777 V N -3.480 116.357 119.914 -0.129 0.000 2.427 777 V HA -0.516 3.530 4.120 -0.123 0.000 0.248 777 V C 1.143 177.141 176.094 -0.160 0.000 1.051 777 V CA 4.188 66.388 62.300 -0.167 0.000 1.048 777 V CB -0.293 31.378 31.823 -0.253 0.000 0.666 777 V HN 0.394 8.463 8.190 -0.201 0.000 0.456 778 A N -0.814 121.928 122.820 -0.130 0.000 1.948 778 A HA -0.359 3.923 4.320 -0.064 0.000 0.220 778 A C 1.855 179.363 177.584 -0.126 0.000 1.177 778 A CA 3.113 55.094 52.037 -0.093 0.000 0.636 778 A CB -1.039 17.924 19.000 -0.062 0.000 0.815 778 A HN 0.414 8.315 8.150 -0.125 0.174 0.449 779 A N -2.536 120.169 122.820 -0.192 0.000 1.943 779 A HA 0.287 4.703 4.320 -0.154 -0.188 0.213 779 A C 1.160 178.583 177.584 -0.269 0.000 1.181 779 A CA 0.947 52.856 52.037 -0.214 0.000 0.653 779 A CB -0.061 18.798 19.000 -0.236 0.000 0.833 779 A HN -0.468 7.533 8.150 -0.223 0.015 0.451 780 A N -0.807 121.777 122.820 -0.394 0.000 1.892 780 A HA -0.229 3.826 4.320 -0.442 0.000 0.218 780 A C 2.087 179.543 177.584 -0.213 0.000 1.188 780 A CA 2.595 54.391 52.037 -0.402 0.000 0.631 780 A CB -0.198 18.491 19.000 -0.519 0.000 0.822 780 A HN -0.062 7.639 8.150 -0.461 0.173 0.447 781 R N -3.194 117.219 120.500 -0.146 0.000 2.070 781 R HA -0.212 4.090 4.340 -0.062 0.000 0.233 781 R C 0.851 177.104 176.300 -0.078 0.000 1.137 781 R CA 1.841 57.893 56.100 -0.079 0.000 0.945 781 R CB 0.334 30.608 30.300 -0.044 0.000 0.845 781 R HN -0.275 7.902 8.270 -0.155 0.000 0.430 782 K N -1.081 119.267 120.400 -0.088 0.000 2.498 782 K HA 0.243 4.520 4.320 -0.071 0.000 0.254 782 K C -1.686 174.862 176.600 -0.088 0.000 0.933 782 K CA -0.679 55.563 56.287 -0.074 0.000 0.806 782 K CB 2.942 35.412 32.500 -0.051 0.000 1.301 782 K HN -0.727 7.463 8.250 -0.100 0.000 0.432 783 K N 2.932 123.283 120.400 -0.081 0.000 2.287 783 K HA -0.072 4.191 4.320 -0.094 0.000 0.199 783 K C 1.332 177.896 176.600 -0.060 0.000 1.061 783 K CA 1.902 58.140 56.287 -0.081 0.000 0.976 783 K CB 0.569 33.018 32.500 -0.085 0.000 0.898 783 K HN 0.627 8.834 8.250 -0.072 0.000 0.492 784 E N 0.315 120.485 120.200 -0.050 0.000 2.594 784 E HA -0.014 4.314 4.350 -0.038 0.000 0.300 784 E C -0.797 175.783 176.600 -0.034 0.000 1.568 784 E CA -0.176 56.201 56.400 -0.038 0.000 1.811 784 E CB -1.558 28.122 29.700 -0.033 0.000 1.458 784 E HN 0.201 8.530 8.360 -0.051 0.000 0.470 785 K N 0.404 120.782 120.400 -0.037 0.000 2.258 785 K HA 0.085 4.390 4.320 -0.026 0.000 0.236 785 K C -1.192 175.392 176.600 -0.027 0.000 1.008 785 K CA -0.949 55.320 56.287 -0.030 0.000 0.869 785 K CB 1.830 34.310 32.500 -0.034 0.000 1.171 785 K HN -0.456 7.675 8.250 -0.043 0.094 0.447 786 E N 2.536 122.724 120.200 -0.021 0.000 1.833 786 E HA -0.132 4.208 4.350 -0.017 0.000 0.258 786 E C -0.966 175.623 176.600 -0.019 0.000 1.257 786 E CA 0.890 57.280 56.400 -0.018 0.000 1.003 786 E CB -0.302 29.390 29.700 -0.013 0.000 1.068 786 E HN 0.075 8.423 8.360 -0.019 0.000 0.422 787 S N 4.446 120.133 115.700 -0.021 0.000 2.543 787 S HA 0.164 4.623 4.470 -0.018 0.000 0.271 787 S C -1.112 173.475 174.600 -0.021 0.000 1.148 787 S CA 0.019 58.206 58.200 -0.022 0.000 0.914 787 S CB 1.248 64.430 63.200 -0.029 0.000 1.096 787 S HN -0.080 8.217 8.310 -0.022 0.000 0.471 788 G N 4.927 113.717 108.800 -0.017 0.000 4.574 788 G HA2 0.175 4.124 3.960 -0.018 0.000 0.236 788 G HA3 0.175 4.126 3.960 -0.014 0.000 0.236 788 G C -1.382 173.510 174.900 -0.012 0.000 1.733 788 G CA 0.522 45.612 45.100 -0.015 0.000 0.605 788 G HN 0.043 8.324 8.290 -0.015 0.000 0.352 789 P HA -0.035 4.381 4.420 -0.007 0.000 0.216 789 P C -0.125 177.171 177.300 -0.007 0.000 1.153 789 P CA 0.281 63.376 63.100 -0.008 0.000 0.844 789 P CB 0.814 32.510 31.700 -0.007 0.000 0.787 790 S N -1.048 114.647 115.700 -0.008 0.000 2.536 790 S HA 0.215 4.682 4.470 -0.005 0.000 0.298 790 S C -0.101 174.494 174.600 -0.008 0.000 1.083 790 S CA -0.453 57.743 58.200 -0.007 0.000 0.995 790 S CB 2.606 65.803 63.200 -0.005 0.000 1.058 790 S HN -0.232 8.072 8.310 -0.010 0.000 0.488 791 S N 2.688 118.383 115.700 -0.007 0.000 2.371 791 S HA -0.009 4.456 4.470 -0.009 0.000 0.219 791 S C 0.531 175.126 174.600 -0.008 0.000 1.040 791 S CA 0.339 58.534 58.200 -0.008 0.000 0.958 791 S CB 0.590 63.786 63.200 -0.006 0.000 0.860 791 S HN 0.328 8.635 8.310 -0.006 0.000 0.487 792 G N 0.000 108.796 108.800 -0.006 0.000 5.446 792 G HA2 0.000 nan 3.960 nan 0.000 0.244 792 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 792 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 792 G HN 0.000 8.287 8.290 -0.005 0.000 0.925