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 2ju2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMLRDRLA GLPRAERTAE LVRLVRTSTA TVLGHDDPKA VRATTPFKEL DATA SEQUENCE GFDSLAAVRL RNLLNAATGL RLPSTLVFDH PNASAVAGFL DAELG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 1 G C 0.000 174.922 174.900 0.037 0.000 0.946 1 G CA 0.000 45.118 45.100 0.030 0.000 0.502 2 S N 1.901 117.651 115.700 0.083 0.000 2.548 2 S HA 0.285 4.750 4.470 -0.008 0.000 0.276 2 S C -0.476 174.275 174.600 0.251 0.000 1.129 2 S CA -0.564 57.704 58.200 0.114 0.000 0.931 2 S CB 3.110 66.437 63.200 0.212 0.000 1.068 2 S HN 0.222 8.591 8.310 0.099 0.000 0.480 3 H N 1.223 120.293 119.070 -0.000 0.000 4.856 3 H HA -0.399 4.157 4.556 -0.000 0.000 0.059 3 H C -0.266 175.061 175.328 -0.000 0.000 0.596 3 H CA 2.682 58.729 56.048 -0.000 0.000 0.946 3 H CB -1.205 28.556 29.762 -0.000 0.000 0.453 3 H HN 0.617 8.748 8.280 -0.248 0.000 0.801 4 M N 1.379 121.068 119.600 0.148 0.000 2.866 4 M HA 0.133 4.651 4.480 0.064 0.000 0.231 4 M C 0.529 176.857 176.300 0.045 0.000 1.302 4 M CA -1.061 54.283 55.300 0.073 0.000 1.083 4 M CB -1.487 31.146 32.600 0.055 0.000 1.499 4 M HN 0.027 8.372 8.290 0.183 0.055 0.451 5 L N 1.550 122.794 121.223 0.035 0.000 1.956 5 L HA -0.507 3.845 4.340 0.019 0.000 0.216 5 L C 1.486 178.364 176.870 0.013 0.000 1.073 5 L CA 4.399 59.249 54.840 0.017 0.000 0.762 5 L CB -0.440 41.619 42.059 -0.000 0.000 0.889 5 L HN -0.655 7.494 8.230 0.035 0.102 0.433 6 R N -2.266 118.241 120.500 0.011 0.000 2.162 6 R HA -0.534 3.810 4.340 0.006 0.000 0.245 6 R C 1.923 178.229 176.300 0.010 0.000 1.129 6 R CA 3.863 59.968 56.100 0.009 0.000 0.940 6 R CB -1.008 29.297 30.300 0.009 0.000 0.875 6 R HN 0.219 8.495 8.270 0.010 0.000 0.437 7 D N -2.273 118.136 120.400 0.014 0.000 2.103 7 D HA -0.283 4.363 4.640 0.010 0.000 0.190 7 D C 2.323 178.630 176.300 0.011 0.000 0.997 7 D CA 3.009 57.017 54.000 0.013 0.000 0.833 7 D CB -0.256 40.553 40.800 0.016 0.000 0.961 7 D HN -0.037 8.343 8.370 0.018 0.000 0.447 8 R N -0.701 119.808 120.500 0.014 0.000 2.112 8 R HA -0.364 3.983 4.340 0.011 0.000 0.242 8 R C 2.663 178.968 176.300 0.009 0.000 1.137 8 R CA 2.986 59.093 56.100 0.012 0.000 0.944 8 R CB -0.092 30.217 30.300 0.016 0.000 0.857 8 R HN -0.087 8.194 8.270 0.019 0.000 0.435 9 L N -1.813 119.415 121.223 0.008 0.000 1.956 9 L HA -0.326 4.017 4.340 0.005 0.000 0.216 9 L C 2.361 179.234 176.870 0.005 0.000 1.073 9 L CA 2.921 57.764 54.840 0.005 0.000 0.762 9 L CB -0.003 42.059 42.059 0.004 0.000 0.889 9 L HN 0.574 8.688 8.230 0.009 0.122 0.433 10 A N -4.514 118.309 122.820 0.005 0.000 2.503 10 A HA 0.072 4.394 4.320 0.004 0.000 0.263 10 A C 0.067 177.654 177.584 0.005 0.000 1.360 10 A CA 0.228 52.268 52.037 0.005 0.000 0.969 10 A CB -1.394 17.608 19.000 0.004 0.000 1.000 10 A HN 0.419 8.464 8.150 0.006 0.108 0.530 11 G N -2.784 106.019 108.800 0.005 0.000 2.626 11 G HA2 0.134 4.097 3.960 0.005 0.000 0.193 11 G HA3 0.134 4.190 3.960 0.006 -0.092 0.193 11 G C -0.834 174.069 174.900 0.004 0.000 1.195 11 G CA -0.455 44.648 45.100 0.005 0.000 0.864 11 G HN -0.533 7.555 8.290 0.006 0.205 0.790 12 L N 1.132 122.358 121.223 0.005 0.000 3.565 12 L HA -0.382 3.960 4.340 0.004 0.000 0.574 12 L C -2.545 174.328 176.870 0.004 0.000 1.024 12 L CA -0.352 54.490 54.840 0.004 0.000 1.050 12 L CB -1.322 40.739 42.059 0.003 0.000 1.049 12 L HN -0.066 8.167 8.230 0.005 0.000 0.689 13 P HA 0.223 4.645 4.420 0.003 0.000 0.277 13 P C 0.477 177.779 177.300 0.002 0.000 1.276 13 P CA -1.206 61.896 63.100 0.003 0.000 0.788 13 P CB 0.972 32.675 31.700 0.004 0.000 1.114 14 R N -0.162 120.339 120.500 0.001 0.000 2.133 14 R HA -0.530 3.810 4.340 -0.000 0.000 0.245 14 R C 2.139 178.440 176.300 0.001 0.000 1.137 14 R CA 4.757 60.857 56.100 0.000 0.000 0.947 14 R CB -0.530 29.769 30.300 -0.001 0.000 0.865 14 R HN 0.471 8.741 8.270 0.001 0.000 0.437 15 A N -1.286 121.535 122.820 0.002 0.000 1.859 15 A HA -0.259 4.063 4.320 0.003 0.000 0.218 15 A C 1.884 179.470 177.584 0.003 0.000 1.242 15 A CA 3.118 55.157 52.037 0.003 0.000 0.661 15 A CB -1.310 17.693 19.000 0.004 0.000 0.842 15 A HN 0.235 8.395 8.150 0.002 -0.009 0.455 16 E N -1.582 118.620 120.200 0.003 0.000 2.114 16 E HA -0.327 4.025 4.350 0.003 0.000 0.199 16 E C 3.146 179.747 176.600 0.002 0.000 1.008 16 E CA 3.152 59.554 56.400 0.003 0.000 0.810 16 E CB -0.608 29.094 29.700 0.003 0.000 0.739 16 E HN 0.067 8.429 8.360 0.004 0.000 0.456 17 R N -1.214 119.287 120.500 0.002 0.000 2.080 17 R HA -0.258 4.083 4.340 0.002 0.000 0.236 17 R C 2.511 178.812 176.300 0.001 0.000 1.137 17 R CA 3.022 59.123 56.100 0.002 0.000 0.943 17 R CB -0.449 29.852 30.300 0.001 0.000 0.846 17 R HN 0.268 8.454 8.270 0.002 0.085 0.431 18 T N 1.667 116.221 114.554 0.001 0.000 2.684 18 T HA -0.339 4.012 4.350 0.001 0.000 0.267 18 T C 1.915 176.615 174.700 -0.000 0.000 1.036 18 T CA 5.455 67.556 62.100 0.001 0.000 1.148 18 T CB -0.163 68.706 68.868 0.002 0.000 0.863 18 T HN 0.641 8.758 8.240 0.001 0.124 0.436 19 A N -0.306 122.514 122.820 0.001 0.000 2.015 19 A HA -0.160 4.160 4.320 0.000 0.000 0.219 19 A C 1.776 179.360 177.584 -0.000 0.000 1.163 19 A CA 2.872 54.910 52.037 0.001 0.000 0.646 19 A CB -0.851 18.150 19.000 0.002 0.000 0.806 19 A HN 0.483 8.527 8.150 0.002 0.107 0.448 20 E N 0.520 120.720 120.200 -0.000 0.000 2.021 20 E HA -0.272 4.079 4.350 0.001 0.000 0.189 20 E C 2.176 178.774 176.600 -0.002 0.000 0.980 20 E CA 2.792 59.192 56.400 -0.000 0.000 0.803 20 E CB 0.056 29.757 29.700 0.001 0.000 0.766 20 E HN -0.031 8.081 8.360 0.000 0.249 0.449 21 L N -0.088 121.133 121.223 -0.003 0.000 2.043 21 L HA -0.413 3.923 4.340 -0.006 0.000 0.212 21 L C 2.100 178.961 176.870 -0.015 0.000 1.075 21 L CA 3.778 58.614 54.840 -0.007 0.000 0.752 21 L CB -0.178 41.877 42.059 -0.006 0.000 0.891 21 L HN 0.652 8.767 8.230 -0.002 0.113 0.432 22 V N -0.776 119.129 119.914 -0.014 0.000 2.215 22 V HA -0.583 3.517 4.120 -0.033 0.000 0.249 22 V C 1.725 177.810 176.094 -0.016 0.000 1.054 22 V CA 4.006 66.294 62.300 -0.020 0.000 1.012 22 V CB -0.946 30.870 31.823 -0.012 0.000 0.639 22 V HN -0.072 8.115 8.190 -0.009 -0.002 0.448 23 R N -1.594 118.901 120.500 -0.007 0.000 2.140 23 R HA -0.444 3.896 4.340 -0.000 0.000 0.250 23 R C 2.629 178.929 176.300 -0.001 0.000 1.150 23 R CA 3.594 59.693 56.100 -0.002 0.000 0.966 23 R CB -0.231 30.070 30.300 0.001 0.000 0.869 23 R HN -0.791 7.476 8.270 -0.005 0.000 0.445 24 L N -0.961 120.260 121.223 -0.003 0.000 1.994 24 L HA -0.330 4.013 4.340 0.005 0.000 0.208 24 L C 1.505 178.371 176.870 -0.006 0.000 1.071 24 L CA 3.264 58.103 54.840 -0.001 0.000 0.745 24 L CB -0.044 42.014 42.059 -0.002 0.000 0.892 24 L HN -0.417 7.728 8.230 -0.005 0.082 0.431 25 V N 0.006 119.905 119.914 -0.025 0.000 2.231 25 V HA -0.731 3.357 4.120 -0.053 0.000 0.250 25 V C 2.020 178.095 176.094 -0.032 0.000 1.058 25 V CA 5.085 67.355 62.300 -0.052 0.000 1.022 25 V CB -0.444 31.324 31.823 -0.093 0.000 0.640 25 V HN 0.737 8.732 8.190 -0.027 0.178 0.445 26 R N -1.513 118.976 120.500 -0.019 0.000 2.143 26 R HA -0.472 3.871 4.340 0.005 0.000 0.239 26 R C 2.737 179.058 176.300 0.036 0.000 1.126 26 R CA 4.178 60.283 56.100 0.008 0.000 0.927 26 R CB -0.341 29.966 30.300 0.011 0.000 0.860 26 R HN 0.270 8.526 8.270 -0.023 0.000 0.433 27 T N 1.244 115.817 114.554 0.032 0.000 2.622 27 T HA -0.406 3.977 4.350 0.055 0.000 0.266 27 T C 1.723 176.460 174.700 0.061 0.000 1.047 27 T CA 5.096 67.224 62.100 0.046 0.000 1.159 27 T CB -0.634 68.254 68.868 0.032 0.000 0.863 27 T HN -0.483 7.769 8.240 0.020 0.000 0.422 28 S N 2.235 117.962 115.700 0.045 0.000 2.381 28 S HA -0.553 3.950 4.470 0.055 0.000 0.230 28 S C 2.235 176.897 174.600 0.104 0.000 1.052 28 S CA 4.063 62.295 58.200 0.054 0.000 1.068 28 S CB -0.106 63.109 63.200 0.025 0.000 0.918 28 S HN 0.727 8.934 8.310 0.027 0.120 0.448 29 T N 3.171 117.787 114.554 0.104 0.000 2.614 29 T HA -0.447 4.088 4.350 0.308 0.000 0.263 29 T C 2.172 177.068 174.700 0.326 0.000 1.055 29 T CA 4.292 66.527 62.100 0.226 0.000 1.162 29 T CB -0.033 68.882 68.868 0.079 0.000 0.863 29 T HN 0.328 8.486 8.240 0.050 0.112 0.414 30 A N 2.207 125.151 122.820 0.207 0.000 1.927 30 A HA -0.472 3.965 4.320 0.195 0.000 0.220 30 A C 1.820 179.487 177.584 0.138 0.000 1.185 30 A CA 3.297 55.437 52.037 0.172 0.000 0.639 30 A CB -1.268 17.808 19.000 0.127 0.000 0.820 30 A HN 0.349 8.590 8.150 0.151 0.000 0.451 31 T N 0.276 114.904 114.554 0.123 0.000 2.778 31 T HA -0.366 4.208 4.350 0.088 -0.171 0.269 31 T C 1.704 176.447 174.700 0.071 0.000 1.050 31 T CA 5.139 67.294 62.100 0.091 0.000 1.137 31 T CB -0.057 68.858 68.868 0.078 0.000 0.860 31 T HN 0.461 8.573 8.240 0.119 0.200 0.468 32 V N 1.409 121.389 119.914 0.109 0.000 2.237 32 V HA -0.474 3.671 4.120 0.042 0.000 0.245 32 V C 2.020 178.063 176.094 -0.085 0.000 1.046 32 V CA 3.875 66.203 62.300 0.047 0.000 1.007 32 V CB -0.177 31.752 31.823 0.176 0.000 0.638 32 V HN 0.010 8.158 8.190 0.187 0.155 0.445 33 L N -2.548 118.602 121.223 -0.121 0.000 2.103 33 L HA -0.326 3.857 4.340 -0.263 0.000 0.215 33 L C 0.981 177.757 176.870 -0.157 0.000 1.080 33 L CA 2.131 56.867 54.840 -0.173 0.000 0.764 33 L CB -0.212 41.784 42.059 -0.104 0.000 0.890 33 L HN -0.718 7.487 8.230 -0.041 0.000 0.435 34 G N -3.955 104.786 108.800 -0.099 0.000 2.462 34 G HA2 -0.242 3.760 3.960 -0.055 0.000 0.124 34 G HA3 -0.242 3.603 3.960 -0.192 0.000 0.124 34 G C -1.728 173.091 174.900 -0.135 0.000 1.062 34 G CA -0.297 44.727 45.100 -0.127 0.000 0.764 34 G HN -0.565 7.613 8.290 -0.026 0.096 0.485 35 H N -1.467 117.607 119.070 0.007 0.000 3.094 35 H HA 0.131 4.692 4.556 0.007 0.000 0.346 35 H C -2.596 172.744 175.328 0.020 0.000 1.238 35 H CA -0.950 55.104 56.048 0.011 0.000 1.209 35 H CB 3.816 33.584 29.762 0.009 0.000 1.911 35 H HN -0.627 7.718 8.280 0.108 0.000 0.540 36 D N 1.557 122.035 120.400 0.131 0.000 3.088 36 D HA 0.202 4.887 4.640 0.076 0.000 0.310 36 D C -1.255 175.057 176.300 0.020 0.000 1.351 36 D CA -0.295 53.743 54.000 0.064 0.000 0.921 36 D CB 0.332 41.159 40.800 0.045 0.000 1.045 36 D HN 0.133 8.563 8.370 0.101 0.000 0.504 37 D N 0.243 120.656 120.400 0.021 0.000 2.389 37 D HA 0.370 5.002 4.640 -0.014 0.000 0.256 37 D C -0.466 175.845 176.300 0.019 0.000 1.239 37 D CA -2.086 51.908 54.000 -0.010 0.000 0.925 37 D CB 1.592 42.351 40.800 -0.068 0.000 1.145 37 D HN -0.399 7.959 8.370 0.064 0.051 0.542 38 P HA -0.023 4.419 4.420 0.038 0.000 0.224 38 P C 0.954 178.265 177.300 0.018 0.000 1.157 38 P CA 0.914 64.029 63.100 0.026 0.000 0.799 38 P CB 0.627 32.340 31.700 0.022 0.000 0.809 39 K N -1.908 118.497 120.400 0.008 0.000 2.127 39 K HA -0.315 4.008 4.320 0.005 0.000 0.208 39 K C 0.846 177.451 176.600 0.008 0.000 1.047 39 K CA 2.430 58.719 56.287 0.004 0.000 0.927 39 K CB -0.725 31.772 32.500 -0.005 0.000 0.716 39 K HN 0.271 8.505 8.250 0.003 0.017 0.450 40 A N -1.031 121.796 122.820 0.011 0.000 2.929 40 A HA 0.163 4.491 4.320 0.014 0.000 0.279 40 A C -0.991 176.614 177.584 0.034 0.000 1.418 40 A CA -0.127 51.921 52.037 0.019 0.000 1.035 40 A CB 0.269 19.279 19.000 0.016 0.000 1.047 40 A HN -0.589 7.562 8.150 0.008 0.004 0.609 41 V N -2.659 117.274 119.914 0.032 0.000 2.969 41 V HA 0.090 4.238 4.120 0.047 0.000 0.304 41 V C -1.948 174.164 176.094 0.030 0.000 1.192 41 V CA -0.416 61.909 62.300 0.041 0.000 0.962 41 V CB 3.380 35.236 31.823 0.056 0.000 1.045 41 V HN -0.246 7.820 8.190 0.024 0.138 0.428 42 R N 3.722 124.240 120.500 0.031 0.000 2.923 42 R HA 0.244 4.595 4.340 0.018 0.000 0.252 42 R C 0.640 176.953 176.300 0.022 0.000 1.130 42 R CA -1.567 54.546 56.100 0.022 0.000 1.043 42 R CB 2.383 32.695 30.300 0.020 0.000 1.205 42 R HN -0.227 8.066 8.270 0.038 0.000 0.495 43 A N -0.641 122.188 122.820 0.015 0.000 2.030 43 A HA -0.004 4.317 4.320 0.002 0.000 0.215 43 A C -0.373 177.222 177.584 0.018 0.000 1.164 43 A CA 2.386 54.429 52.037 0.009 0.000 0.697 43 A CB -0.038 18.965 19.000 0.005 0.000 0.827 43 A HN 0.571 8.729 8.150 0.014 0.000 0.457 44 T N -4.860 109.708 114.554 0.024 0.000 3.264 44 T HA 0.163 4.536 4.350 0.040 0.000 0.257 44 T C -0.646 174.074 174.700 0.033 0.000 0.976 44 T CA -1.088 61.030 62.100 0.030 0.000 0.908 44 T CB -1.625 67.257 68.868 0.022 0.000 1.082 44 T HN -0.276 7.976 8.240 0.020 0.000 0.567 45 T N 5.704 120.284 114.554 0.043 0.000 2.799 45 T HA 0.307 4.669 4.350 0.021 0.000 0.286 45 T C -2.249 172.492 174.700 0.067 0.000 0.973 45 T CA -2.247 59.878 62.100 0.043 0.000 1.035 45 T CB 1.029 69.927 68.868 0.051 0.000 0.932 45 T HN -0.596 7.586 8.240 0.044 0.085 0.469 46 P HA 0.408 5.050 4.420 -0.025 -0.237 0.276 46 P C 0.955 178.179 177.300 -0.128 0.000 1.253 46 P CA -1.253 61.780 63.100 -0.112 0.000 0.766 46 P CB 0.362 31.915 31.700 -0.245 0.000 0.845 47 F N 4.217 124.175 119.950 0.012 0.000 2.091 47 F HA -0.539 4.058 4.527 0.116 0.000 0.299 47 F C 1.131 177.024 175.800 0.154 0.000 1.103 47 F CA 3.602 61.621 58.000 0.032 0.000 1.228 47 F CB -1.045 37.789 39.000 -0.278 0.000 0.984 47 F HN -0.081 8.438 8.300 0.364 0.000 0.477 48 K N 0.612 120.438 120.400 -0.956 0.000 2.032 48 K HA -0.487 3.901 4.320 -0.146 -0.156 0.218 48 K C 2.655 179.165 176.600 -0.150 0.000 1.054 48 K CA 3.472 59.455 56.287 -0.506 0.000 0.941 48 K CB -0.641 31.392 32.500 -0.780 0.000 0.720 48 K HN 0.183 6.798 8.250 -2.724 0.000 0.449 49 E N -1.823 118.271 120.200 -0.175 0.000 2.085 49 E HA -0.292 4.013 4.350 -0.074 0.000 0.194 49 E C 2.290 178.903 176.600 0.022 0.000 0.994 49 E CA 2.238 58.597 56.400 -0.067 0.000 0.801 49 E CB -0.297 29.362 29.700 -0.068 0.000 0.743 49 E HN -0.455 7.733 8.360 -0.286 0.000 0.453 50 L N -4.140 117.154 121.223 0.119 0.000 2.129 50 L HA -0.318 4.103 4.340 0.136 0.000 0.212 50 L C 0.942 177.868 176.870 0.093 0.000 1.087 50 L CA 1.663 56.630 54.840 0.212 0.000 0.757 50 L CB 0.581 42.925 42.059 0.475 0.000 0.896 50 L HN -0.383 7.827 8.230 0.120 0.091 0.434 51 G N -3.844 105.016 108.800 0.099 0.000 2.798 51 G HA2 -0.208 3.778 3.960 -0.031 0.000 0.167 51 G HA3 -0.208 3.658 3.960 -0.158 0.000 0.167 51 G C -1.078 173.681 174.900 -0.234 0.000 1.082 51 G CA -0.724 44.328 45.100 -0.080 0.000 0.905 51 G HN -0.316 7.968 8.290 0.210 0.132 0.514 52 F N -0.640 119.370 119.950 0.101 0.000 2.529 52 F HA 0.208 4.792 4.527 0.095 0.000 0.320 52 F C -1.471 174.421 175.800 0.153 0.000 1.118 52 F CA -0.457 57.632 58.000 0.147 0.000 0.915 52 F CB 3.005 42.158 39.000 0.255 0.000 1.161 52 F HN -0.947 7.569 8.300 0.359 0.000 0.445 53 D N 3.787 124.337 120.400 0.251 0.000 2.971 53 D HA 0.163 4.948 4.640 0.241 0.000 0.221 53 D C -0.153 176.256 176.300 0.181 0.000 1.406 53 D CA 1.232 55.351 54.000 0.199 0.000 1.328 53 D CB 2.180 43.050 40.800 0.117 0.000 1.369 53 D HN 0.512 9.000 8.370 0.196 0.000 0.364 54 S N -2.605 113.173 115.700 0.130 0.000 3.984 54 S HA 0.100 4.637 4.470 0.112 0.000 0.221 54 S C 0.141 174.792 174.600 0.084 0.000 1.149 54 S CA 0.607 58.867 58.200 0.100 0.000 0.950 54 S CB 1.254 64.496 63.200 0.070 0.000 1.216 54 S HN -0.074 8.297 8.310 0.102 0.000 0.547 55 L N 2.393 123.649 121.223 0.054 0.000 1.955 55 L HA -0.346 4.015 4.340 0.034 0.000 0.213 55 L C 1.275 178.175 176.870 0.049 0.000 1.072 55 L CA 3.676 58.536 54.840 0.033 0.000 0.755 55 L CB -0.262 41.798 42.059 0.003 0.000 0.888 55 L HN -0.080 8.175 8.230 0.043 0.000 0.432 56 A N -2.402 120.428 122.820 0.017 0.000 1.972 56 A HA -0.289 4.014 4.320 -0.029 0.000 0.219 56 A C 1.695 179.506 177.584 0.378 0.000 1.169 56 A CA 3.136 55.163 52.037 -0.016 0.000 0.635 56 A CB -1.269 17.441 19.000 -0.482 0.000 0.810 56 A HN 0.180 8.320 8.150 -0.017 0.000 0.446 57 A N -1.598 121.459 122.820 0.394 0.000 1.969 57 A HA -0.148 4.445 4.320 0.454 0.000 0.218 57 A C 2.319 180.000 177.584 0.160 0.000 1.169 57 A CA 2.539 54.775 52.037 0.332 0.000 0.635 57 A CB -0.868 18.247 19.000 0.193 0.000 0.810 57 A HN 0.162 8.380 8.150 0.259 0.088 0.445 58 V N -0.154 119.836 119.914 0.125 0.000 2.255 58 V HA -0.610 3.541 4.120 0.051 0.000 0.243 58 V C 1.705 177.847 176.094 0.079 0.000 1.038 58 V CA 4.646 66.990 62.300 0.073 0.000 1.008 58 V CB -0.143 31.711 31.823 0.052 0.000 0.645 58 V HN 0.382 8.417 8.190 0.126 0.231 0.449 59 R N -0.782 119.776 120.500 0.096 0.000 2.140 59 R HA -0.439 3.937 4.340 0.061 0.000 0.250 59 R C 2.328 178.692 176.300 0.107 0.000 1.150 59 R CA 3.594 59.748 56.100 0.091 0.000 0.966 59 R CB -0.227 30.127 30.300 0.091 0.000 0.869 59 R HN -0.319 8.009 8.270 0.096 0.000 0.445 60 L N -0.612 120.708 121.223 0.162 0.000 1.921 60 L HA -0.372 4.037 4.340 0.116 0.000 0.219 60 L C 1.226 178.113 176.870 0.028 0.000 1.081 60 L CA 3.478 58.379 54.840 0.102 0.000 0.771 60 L CB -0.456 41.627 42.059 0.041 0.000 0.888 60 L HN -0.255 8.112 8.230 0.235 0.004 0.433 61 R N -1.452 119.051 120.500 0.005 0.000 2.159 61 R HA -0.575 3.747 4.340 -0.030 0.000 0.252 61 R C 2.460 178.764 176.300 0.007 0.000 1.144 61 R CA 3.457 59.552 56.100 -0.009 0.000 0.961 61 R CB -0.849 29.445 30.300 -0.011 0.000 0.877 61 R HN -0.600 7.674 8.270 0.006 0.000 0.444 62 N N -0.865 117.848 118.700 0.022 0.000 2.018 62 N HA -0.308 4.442 4.740 0.017 0.000 0.196 62 N C 2.508 178.030 175.510 0.021 0.000 1.043 62 N CA 3.503 56.566 53.050 0.022 0.000 0.856 62 N CB 0.017 38.522 38.487 0.029 0.000 1.042 62 N HN -0.182 8.218 8.380 0.032 -0.001 0.423 63 L N 0.254 121.494 121.223 0.028 0.000 2.046 63 L HA -0.298 4.056 4.340 0.023 0.000 0.208 63 L C 2.536 179.414 176.870 0.012 0.000 1.077 63 L CA 2.864 57.719 54.840 0.024 0.000 0.747 63 L CB 0.214 42.296 42.059 0.038 0.000 0.896 63 L HN 0.244 8.332 8.230 0.039 0.166 0.432 64 L N -2.182 119.043 121.223 0.003 0.000 2.081 64 L HA -0.524 3.807 4.340 -0.015 0.000 0.212 64 L C 2.469 179.339 176.870 -0.000 0.000 1.080 64 L CA 3.310 58.144 54.840 -0.011 0.000 0.754 64 L CB -1.675 40.364 42.059 -0.033 0.000 0.893 64 L HN 0.821 8.919 8.230 0.004 0.136 0.433 65 N N -0.227 118.476 118.700 0.006 0.000 2.061 65 N HA -0.325 4.422 4.740 0.012 0.000 0.193 65 N C 2.293 177.809 175.510 0.009 0.000 1.030 65 N CA 3.546 56.601 53.050 0.010 0.000 0.856 65 N CB -0.111 38.382 38.487 0.011 0.000 1.023 65 N HN 0.383 8.563 8.380 0.007 0.205 0.424 66 A N -1.765 121.061 122.820 0.009 0.000 2.131 66 A HA -0.169 4.157 4.320 0.009 0.000 0.220 66 A C 0.257 177.845 177.584 0.007 0.000 1.158 66 A CA 2.084 54.127 52.037 0.009 0.000 0.665 66 A CB -0.612 18.395 19.000 0.011 0.000 0.795 66 A HN -0.297 7.770 8.150 0.010 0.089 0.460 67 A N -4.208 118.615 122.820 0.005 0.000 2.021 67 A HA 0.018 4.340 4.320 0.003 0.000 0.216 67 A C 0.445 178.032 177.584 0.005 0.000 1.163 67 A CA 2.249 54.288 52.037 0.003 0.000 0.676 67 A CB 0.467 19.465 19.000 -0.003 0.000 0.818 67 A HN 0.167 8.174 8.150 0.005 0.146 0.453 68 T N -6.713 107.846 114.554 0.008 0.000 3.391 68 T HA 0.135 4.491 4.350 0.010 0.000 0.233 68 T C 1.418 176.124 174.700 0.010 0.000 0.960 68 T CA 0.260 62.367 62.100 0.011 0.000 1.342 68 T CB 2.271 71.150 68.868 0.018 0.000 1.124 68 T HN -0.360 7.748 8.240 0.009 0.138 0.396 69 G N 1.503 110.310 108.800 0.011 0.000 2.273 69 G HA2 -0.177 3.811 3.960 0.010 0.000 0.162 69 G HA3 -0.177 3.789 3.960 0.009 0.000 0.162 69 G C -1.172 173.735 174.900 0.011 0.000 1.006 69 G CA -0.045 45.061 45.100 0.010 0.000 0.704 69 G HN 0.031 8.329 8.290 0.013 0.000 0.487 70 L N -3.819 117.412 121.223 0.014 0.000 2.341 70 L HA 0.546 4.894 4.340 0.013 0.000 0.267 70 L C -0.337 176.544 176.870 0.019 0.000 1.022 70 L CA -2.825 52.024 54.840 0.016 0.000 0.844 70 L CB 1.349 43.419 42.059 0.018 0.000 1.436 70 L HN -0.825 7.415 8.230 0.017 0.000 0.483 71 R N -0.795 119.717 120.500 0.020 0.000 3.701 71 R HA 0.038 4.388 4.340 0.017 0.000 0.210 71 R C -0.681 175.636 176.300 0.029 0.000 1.598 71 R CA -0.675 55.438 56.100 0.020 0.000 1.427 71 R CB -2.088 28.222 30.300 0.017 0.000 1.339 71 R HN 0.276 8.557 8.270 0.019 0.000 0.720 72 L N 1.966 123.209 121.223 0.032 0.000 2.510 72 L HA -0.128 4.457 4.340 0.075 -0.200 0.300 72 L C -0.700 176.193 176.870 0.038 0.000 1.283 72 L CA -0.172 54.696 54.840 0.047 0.000 0.834 72 L CB -0.436 41.642 42.059 0.032 0.000 1.085 72 L HN -0.570 7.634 8.230 0.026 0.042 0.545 73 P HA 0.185 4.624 4.420 0.032 0.000 0.275 73 P C -0.240 177.043 177.300 -0.029 0.000 1.228 73 P CA -0.458 62.659 63.100 0.029 0.000 0.786 73 P CB 0.404 32.154 31.700 0.083 0.000 0.927 74 S N 0.248 115.932 115.700 -0.027 0.000 2.501 74 S HA -0.136 4.313 4.470 -0.034 0.000 0.220 74 S C 0.733 175.296 174.600 -0.062 0.000 0.997 74 S CA 2.430 60.608 58.200 -0.037 0.000 0.919 74 S CB -0.495 62.693 63.200 -0.020 0.000 0.778 74 S HN 0.283 8.585 8.310 -0.014 0.000 0.523 75 T N -1.900 112.608 114.554 -0.078 0.000 3.129 75 T HA 0.049 4.362 4.350 -0.061 0.000 0.251 75 T C 0.923 175.523 174.700 -0.166 0.000 1.117 75 T CA -0.121 61.925 62.100 -0.090 0.000 1.034 75 T CB -0.119 68.695 68.868 -0.089 0.000 0.968 75 T HN -0.214 7.959 8.240 -0.060 0.031 0.526 76 L N 2.346 123.413 121.223 -0.260 0.000 1.997 76 L HA -0.393 3.486 4.340 -0.768 0.000 0.216 76 L C 0.787 177.400 176.870 -0.429 0.000 1.074 76 L CA 3.671 58.230 54.840 -0.468 0.000 0.763 76 L CB -0.120 41.695 42.059 -0.406 0.000 0.890 76 L HN -0.708 7.232 8.230 -0.190 0.176 0.434 77 V N -5.228 114.438 119.914 -0.412 0.000 2.794 77 V HA -0.429 3.147 4.120 -0.907 0.000 0.260 77 V C 0.593 175.705 176.094 -1.637 0.000 1.103 77 V CA 2.961 64.722 62.300 -0.897 0.000 1.125 77 V CB -0.372 31.131 31.823 -0.534 0.000 0.702 77 V HN -0.157 7.867 8.190 -0.278 0.000 0.494 78 F N -2.871 116.559 119.950 -0.867 0.000 2.419 78 F HA -0.099 4.087 4.527 -0.568 0.000 0.283 78 F C 0.625 176.231 175.800 -0.324 0.000 1.044 78 F CA 2.238 59.921 58.000 -0.529 0.000 1.376 78 F CB 2.162 41.026 39.000 -0.226 0.000 1.131 78 F HN -0.221 7.745 8.300 -0.306 0.151 0.585 79 D N -2.030 118.318 120.400 -0.087 0.000 2.264 79 D HA -0.201 4.507 4.640 0.114 0.000 0.208 79 D C 0.372 176.630 176.300 -0.070 0.000 0.966 79 D CA 1.439 55.415 54.000 -0.040 0.000 0.864 79 D CB 0.983 41.710 40.800 -0.122 0.000 0.933 79 D HN 0.378 8.465 8.370 -0.156 0.190 0.499 80 H N 0.295 119.193 119.070 -0.288 0.000 2.640 80 H HA 0.283 4.795 4.556 -0.074 0.000 0.297 80 H C -1.584 173.771 175.328 0.044 0.000 1.073 80 H CA -2.242 53.694 56.048 -0.186 0.000 1.305 80 H CB 0.703 30.269 29.762 -0.327 0.000 1.404 80 H HN 0.311 8.174 8.280 -0.457 0.143 0.459 81 P HA 0.005 4.579 4.420 0.257 0.000 0.220 81 P C -1.281 176.208 177.300 0.316 0.000 1.152 81 P CA 1.374 64.617 63.100 0.238 0.000 0.812 81 P CB 0.922 32.703 31.700 0.135 0.000 0.792 82 N N -6.465 112.469 118.700 0.389 0.000 2.732 82 N HA 0.308 5.427 4.740 0.328 -0.182 0.259 82 N C 0.098 175.677 175.510 0.115 0.000 1.402 82 N CA -1.306 51.908 53.050 0.273 0.000 0.829 82 N CB 3.196 41.755 38.487 0.120 0.000 1.495 82 N HN -0.933 7.657 8.380 0.350 0.000 0.511 83 A N 1.061 123.874 122.820 -0.012 0.000 1.851 83 A HA -0.356 3.745 4.320 -0.366 0.000 0.216 83 A C 1.509 179.039 177.584 -0.090 0.000 1.195 83 A CA 3.662 55.608 52.037 -0.151 0.000 0.622 83 A CB -0.313 18.639 19.000 -0.082 0.000 0.831 83 A HN 0.635 8.810 8.150 0.043 0.000 0.444 84 S N -1.656 114.032 115.700 -0.020 0.000 2.409 84 S HA -0.543 3.923 4.470 -0.007 0.000 0.237 84 S C 1.841 176.449 174.600 0.014 0.000 1.060 84 S CA 3.935 62.136 58.200 0.001 0.000 1.052 84 S CB -0.147 63.065 63.200 0.020 0.000 0.871 84 S HN 0.513 8.688 8.310 -0.002 0.135 0.465 85 A N 0.445 123.285 122.820 0.033 0.000 1.854 85 A HA -0.173 4.203 4.320 0.093 0.000 0.214 85 A C 1.811 179.436 177.584 0.068 0.000 1.192 85 A CA 2.701 54.789 52.037 0.084 0.000 0.611 85 A CB -0.703 18.385 19.000 0.146 0.000 0.832 85 A HN -0.651 7.407 8.150 0.040 0.116 0.442 86 V N 0.368 120.232 119.914 -0.082 0.000 2.277 86 V HA -0.597 3.444 4.120 -0.131 0.000 0.255 86 V C 1.848 177.929 176.094 -0.022 0.000 1.074 86 V CA 4.105 66.303 62.300 -0.169 0.000 1.058 86 V CB -0.796 30.739 31.823 -0.480 0.000 0.656 86 V HN -0.336 7.691 8.190 -0.173 0.059 0.449 87 A N -1.282 121.520 122.820 -0.031 0.000 1.869 87 A HA -0.438 3.874 4.320 -0.012 0.000 0.218 87 A C 1.681 179.288 177.584 0.039 0.000 1.203 87 A CA 3.638 55.674 52.037 -0.001 0.000 0.638 87 A CB -1.052 17.943 19.000 -0.008 0.000 0.831 87 A HN 0.243 8.364 8.150 -0.059 -0.006 0.450 88 G N -0.970 107.865 108.800 0.057 0.000 2.545 88 G HA2 -0.381 3.594 3.960 0.025 0.000 0.217 88 G HA3 -0.381 3.615 3.960 0.061 0.000 0.217 88 G C 1.099 176.044 174.900 0.075 0.000 1.218 88 G CA 1.927 47.060 45.100 0.056 0.000 0.787 88 G HN -0.320 7.934 8.290 0.054 0.068 0.571 89 F N 2.969 122.910 119.950 -0.016 0.000 2.111 89 F HA -0.444 4.081 4.527 -0.004 0.000 0.300 89 F C 2.229 178.018 175.800 -0.019 0.000 1.088 89 F CA 3.720 61.713 58.000 -0.012 0.000 1.243 89 F CB 0.196 39.190 39.000 -0.011 0.000 0.996 89 F HN -0.459 8.045 8.300 0.339 0.000 0.483 90 L N -2.149 119.179 121.223 0.175 0.000 2.027 90 L HA -0.484 3.920 4.340 0.107 0.000 0.206 90 L C 1.775 178.669 176.870 0.040 0.000 1.074 90 L CA 3.878 58.772 54.840 0.089 0.000 0.745 90 L CB -0.371 41.717 42.059 0.047 0.000 0.898 90 L HN 0.046 8.287 8.230 0.165 0.087 0.433 91 D N -0.708 119.707 120.400 0.026 0.000 2.097 91 D HA -0.349 4.293 4.640 0.005 0.000 0.195 91 D C 2.335 178.627 176.300 -0.015 0.000 0.989 91 D CA 3.774 57.776 54.000 0.004 0.000 0.827 91 D CB 0.036 40.837 40.800 0.000 0.000 0.966 91 D HN 0.310 8.507 8.370 0.036 0.195 0.456 92 A N -1.817 120.981 122.820 -0.038 0.000 1.933 92 A HA -0.177 4.106 4.320 -0.062 0.000 0.218 92 A C 1.882 179.429 177.584 -0.062 0.000 1.175 92 A CA 2.698 54.690 52.037 -0.076 0.000 0.628 92 A CB -0.599 18.306 19.000 -0.158 0.000 0.814 92 A HN 0.402 8.407 8.150 -0.035 0.124 0.444 93 E N -2.394 117.785 120.200 -0.035 0.000 2.208 93 E HA -0.192 4.142 4.350 -0.026 0.000 0.193 93 E C 1.398 177.997 176.600 -0.002 0.000 0.988 93 E CA 1.731 58.126 56.400 -0.008 0.000 0.828 93 E CB 0.202 29.928 29.700 0.043 0.000 0.763 93 E HN -0.389 7.755 8.360 -0.015 0.207 0.478 94 L N -3.174 118.048 121.223 -0.001 0.000 2.307 94 L HA -0.001 4.340 4.340 0.002 0.000 0.211 94 L C 0.576 177.441 176.870 -0.007 0.000 1.099 94 L CA 0.869 55.708 54.840 -0.001 0.000 0.816 94 L CB 1.036 43.097 42.059 0.003 0.000 0.952 94 L HN -0.227 7.765 8.230 -0.001 0.237 0.455 95 G N 0.000 108.791 108.800 -0.015 0.000 5.446 95 G HA2 0.000 nan 3.960 nan 0.000 0.244 95 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 95 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 95 G HN 0.000 8.053 8.290 -0.019 0.225 0.925