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 2d5u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSMASAT LGSSSSSASP AVAELCQNTP ETFLEASKLL LTYADNILRN DATA SEQUENCE PSDEKYRSIR IGNTAFSTRL LPVRGAVECL FEMGFEEGET HLIFPKKASV DATA SEQUENCE EQLQKIRDLI AIERSSRLDG SSKK 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 P HA 0.122 4.543 4.420 0.000 0.000 0.270 2 P C -1.135 176.165 177.300 0.000 0.000 1.242 2 P CA -0.069 63.031 63.100 0.000 0.000 0.768 2 P CB 0.246 31.947 31.700 0.000 0.000 0.820 3 L N 2.878 124.101 121.223 0.000 0.000 2.334 3 L HA 0.306 4.646 4.340 0.000 0.000 0.276 3 L C -0.044 176.826 176.870 0.000 0.000 1.014 3 L CA 0.141 54.981 54.840 0.000 0.000 0.815 3 L CB 1.276 43.335 42.059 0.000 0.000 1.268 3 L HN 0.274 8.504 8.230 0.000 0.000 0.428 4 G N 2.697 111.497 108.800 0.000 0.000 2.387 4 G HA2 0.019 3.979 3.960 0.000 0.000 0.309 4 G HA3 0.019 3.979 3.960 0.000 0.000 0.309 4 G C -2.183 172.717 174.900 0.000 0.000 1.641 4 G CA -0.181 44.919 45.100 0.000 0.000 0.904 4 G HN -0.013 8.278 8.290 0.000 0.000 0.661 5 S N 1.948 117.648 115.700 0.000 0.000 2.556 5 S HA 0.747 5.217 4.470 0.000 0.000 0.271 5 S C -0.248 174.352 174.600 0.000 0.000 1.135 5 S CA -0.743 57.457 58.200 0.000 0.000 0.858 5 S CB 2.745 65.946 63.200 0.000 0.000 1.114 5 S HN 0.719 9.029 8.310 0.000 0.000 0.468 6 M N -0.714 118.887 119.600 0.000 0.000 3.053 6 M HA 0.916 5.396 4.480 0.000 0.000 0.281 6 M C -2.040 174.260 176.300 0.001 0.000 1.304 6 M CA -0.894 54.407 55.300 0.001 0.000 0.767 6 M CB 2.149 34.749 32.600 0.001 0.000 1.730 6 M HN 0.533 8.823 8.290 0.001 0.000 0.437 7 A N -0.412 122.409 122.820 0.001 0.000 2.535 7 A HA 0.968 5.288 4.320 0.001 0.000 0.296 7 A C -1.851 175.734 177.584 0.001 0.000 1.248 7 A CA -0.460 51.577 52.037 0.001 0.000 0.686 7 A CB 2.126 21.127 19.000 0.001 0.000 1.315 7 A HN 0.856 9.007 8.150 0.001 0.000 0.460 8 S N -3.144 112.557 115.700 0.001 0.000 2.819 8 S HA 0.894 5.364 4.470 0.001 0.000 0.299 8 S C -1.220 173.381 174.600 0.001 0.000 1.192 8 S CA 0.479 58.680 58.200 0.001 0.000 0.847 8 S CB 1.620 64.821 63.200 0.002 0.000 1.224 8 S HN 1.285 9.595 8.310 0.001 0.000 0.537 9 A N 0.317 123.138 122.820 0.002 0.000 2.438 9 A HA 0.621 4.942 4.320 0.002 0.000 0.301 9 A C -2.129 175.456 177.584 0.002 0.000 1.101 9 A CA -0.392 51.646 52.037 0.002 0.000 0.621 9 A CB 1.382 20.382 19.000 0.001 0.000 1.350 9 A HN 0.557 8.708 8.150 0.002 0.000 0.496 10 T N -1.471 113.084 114.554 0.002 0.000 2.865 10 T HA 0.159 4.511 4.350 0.003 0.000 0.294 10 T C -0.513 174.189 174.700 0.003 0.000 1.119 10 T CA -0.312 61.790 62.100 0.003 0.000 1.007 10 T CB 0.700 69.570 68.868 0.004 0.000 1.225 10 T HN -0.116 8.125 8.240 0.002 0.000 0.515 11 L N 2.426 123.651 121.223 0.003 0.000 2.630 11 L HA 0.329 4.671 4.340 0.002 0.000 0.180 11 L C -0.158 176.714 176.870 0.003 0.000 1.221 11 L CA 0.469 55.311 54.840 0.003 0.000 0.853 11 L CB 0.633 42.694 42.059 0.003 0.000 1.172 11 L HN 0.420 8.652 8.230 0.004 0.000 0.508 12 G N 0.259 109.062 108.800 0.005 0.000 3.367 12 G HA2 -0.183 3.781 3.960 0.008 0.000 0.686 12 G HA3 -0.183 3.780 3.960 0.005 0.000 0.686 12 G C -1.703 173.201 174.900 0.007 0.000 1.146 12 G CA -0.766 44.337 45.100 0.006 0.000 0.913 12 G HN -0.148 8.145 8.290 0.005 0.000 0.554 13 S N 0.801 116.506 115.700 0.009 0.000 2.546 13 S HA 0.200 4.676 4.470 0.009 0.000 0.303 13 S C -1.103 173.505 174.600 0.012 0.000 1.067 13 S CA 0.137 58.343 58.200 0.009 0.000 0.944 13 S CB 1.521 64.726 63.200 0.008 0.000 1.155 13 S HN -0.165 8.151 8.310 0.010 0.000 0.449 14 S N 1.431 117.139 115.700 0.014 0.000 1.962 14 S HA -0.008 4.471 4.470 0.015 0.000 0.193 14 S C -1.206 173.407 174.600 0.020 0.000 0.756 14 S CA 0.367 58.578 58.200 0.017 0.000 1.439 14 S CB 0.266 63.478 63.200 0.021 0.000 0.887 14 S HN -0.043 8.275 8.310 0.014 0.000 0.347 15 S N 3.159 118.872 115.700 0.021 0.000 2.629 15 S HA -0.004 4.484 4.470 0.031 0.000 0.302 15 S C 1.167 175.780 174.600 0.021 0.000 1.244 15 S CA 0.792 59.006 58.200 0.024 0.000 1.098 15 S CB 0.334 63.547 63.200 0.020 0.000 0.858 15 S HN -0.173 8.149 8.310 0.019 0.000 0.502 16 S N 6.310 122.024 115.700 0.023 0.000 2.343 16 S HA -0.079 4.401 4.470 0.017 0.000 0.212 16 S C 0.620 175.231 174.600 0.018 0.000 1.033 16 S CA 2.757 60.969 58.200 0.020 0.000 1.004 16 S CB 0.516 63.728 63.200 0.021 0.000 0.977 16 S HN 0.444 8.771 8.310 0.028 0.000 0.427 17 S N 0.887 116.600 115.700 0.022 0.000 2.217 17 S HA 0.106 4.586 4.470 0.016 0.000 0.168 17 S C -1.411 173.202 174.600 0.022 0.000 1.526 17 S CA -0.590 57.622 58.200 0.020 0.000 1.150 17 S CB -0.726 62.486 63.200 0.020 0.000 1.158 17 S HN 0.160 8.486 8.310 0.026 0.000 0.473 18 A N 3.054 125.885 122.820 0.019 0.000 6.560 18 A HA -0.216 4.112 4.320 0.013 0.000 0.337 18 A C -2.459 175.138 177.584 0.023 0.000 1.915 18 A CA 0.790 52.837 52.037 0.017 0.000 0.634 18 A CB -0.304 18.705 19.000 0.015 0.000 1.742 18 A HN -0.019 8.141 8.150 0.017 0.000 0.412 19 S N -4.897 110.813 115.700 0.017 0.000 2.856 19 S HA 0.208 4.698 4.470 0.034 0.000 0.140 19 S C -1.907 172.689 174.600 -0.006 0.000 0.931 19 S CA -0.251 57.961 58.200 0.020 0.000 0.993 19 S CB -0.505 62.714 63.200 0.031 0.000 1.688 19 S HN 0.006 8.321 8.310 0.009 0.000 0.529 20 P HA -0.134 4.269 4.420 -0.030 0.000 0.216 20 P C 0.776 178.050 177.300 -0.043 0.000 1.153 20 P CA 2.169 65.257 63.100 -0.021 0.000 0.844 20 P CB 0.075 31.773 31.700 -0.003 0.000 0.787 21 A N -1.956 120.852 122.820 -0.019 0.000 1.972 21 A HA -0.252 4.052 4.320 -0.026 0.000 0.219 21 A C 1.830 179.314 177.584 -0.167 0.000 1.169 21 A CA 2.534 54.555 52.037 -0.027 0.000 0.635 21 A CB -0.748 18.289 19.000 0.061 0.000 0.810 21 A HN 0.243 8.399 8.150 0.010 0.000 0.446 22 V N -1.048 118.752 119.914 -0.190 0.000 2.358 22 V HA -0.450 3.022 4.120 -1.081 0.000 0.246 22 V C 2.025 177.810 176.094 -0.515 0.000 1.047 22 V CA 3.370 65.374 62.300 -0.492 0.000 1.035 22 V CB -0.521 31.221 31.823 -0.135 0.000 0.658 22 V HN -0.192 7.937 8.190 -0.071 0.018 0.452 23 A N -0.635 122.036 122.820 -0.249 0.000 1.873 23 A HA -0.332 3.879 4.320 -0.182 0.000 0.215 23 A C 1.816 179.289 177.584 -0.185 0.000 1.186 23 A CA 3.205 55.133 52.037 -0.182 0.000 0.616 23 A CB -0.882 18.059 19.000 -0.099 0.000 0.823 23 A HN -0.552 7.498 8.150 -0.168 0.000 0.442 24 E N -1.305 118.798 120.200 -0.160 0.000 2.110 24 E HA -0.269 4.027 4.350 -0.090 0.000 0.193 24 E C 2.582 179.092 176.600 -0.150 0.000 0.988 24 E CA 2.722 59.050 56.400 -0.119 0.000 0.804 24 E CB 0.069 29.724 29.700 -0.075 0.000 0.745 24 E HN -0.408 7.865 8.360 -0.147 0.000 0.458 25 L N -1.213 119.852 121.223 -0.264 0.000 2.109 25 L HA -0.140 4.137 4.340 -0.105 0.000 0.207 25 L C 2.137 178.856 176.870 -0.252 0.000 1.086 25 L CA 2.848 57.529 54.840 -0.265 0.000 0.760 25 L CB -0.200 41.598 42.059 -0.436 0.000 0.910 25 L HN -0.175 7.843 8.230 -0.338 0.010 0.437 26 C N -2.464 116.608 119.300 -0.380 0.000 2.409 26 C HA -0.413 3.980 4.460 -0.112 0.000 0.284 26 C C 0.995 175.934 174.990 -0.084 0.000 1.354 26 C CA 3.392 62.294 59.018 -0.193 0.000 1.787 26 C CB -0.777 26.851 27.740 -0.186 0.000 1.900 26 C HN -0.066 7.674 8.230 -0.520 0.178 0.520 27 Q N -2.327 117.420 119.800 -0.089 0.000 2.364 27 Q HA -0.264 4.050 4.340 -0.043 0.000 0.209 27 Q C 0.863 176.847 176.000 -0.026 0.000 0.977 27 Q CA 2.252 58.025 55.803 -0.050 0.000 0.885 27 Q CB -0.145 28.563 28.738 -0.051 0.000 0.941 27 Q HN -0.534 7.496 8.270 -0.126 0.164 0.464 28 N N -1.824 116.867 118.700 -0.016 0.000 2.413 28 N HA 0.084 4.824 4.740 -0.000 0.000 0.193 28 N C -0.607 174.917 175.510 0.023 0.000 1.043 28 N CA 1.382 54.436 53.050 0.007 0.000 0.910 28 N CB 2.355 40.854 38.487 0.019 0.000 1.111 28 N HN -0.124 8.064 8.380 -0.029 0.175 0.452 29 T N -2.833 111.751 114.554 0.051 0.000 3.003 29 T HA 0.421 4.800 4.350 0.048 0.000 0.354 29 T C -2.403 172.375 174.700 0.130 0.000 1.651 29 T CA -1.898 60.242 62.100 0.067 0.000 1.103 29 T CB 0.566 69.466 68.868 0.053 0.000 1.450 29 T HN -0.699 7.579 8.240 0.064 0.000 0.484 30 P HA 0.029 4.613 4.420 0.273 0.000 0.214 30 P C 1.338 178.717 177.300 0.132 0.000 1.162 30 P CA 1.950 65.151 63.100 0.169 0.000 0.874 30 P CB 0.612 32.373 31.700 0.101 0.000 0.784 31 E N -2.019 118.221 120.200 0.066 0.000 2.106 31 E HA -0.177 4.173 4.350 -0.002 0.000 0.192 31 E C 2.264 178.873 176.600 0.014 0.000 0.984 31 E CA 3.542 59.954 56.400 0.021 0.000 0.806 31 E CB -0.568 29.140 29.700 0.013 0.000 0.750 31 E HN 0.437 8.833 8.360 0.060 0.000 0.458 32 T N 0.977 115.562 114.554 0.051 0.000 2.777 32 T HA -0.283 4.079 4.350 0.021 0.000 0.266 32 T C 1.631 176.381 174.700 0.084 0.000 1.040 32 T CA 4.318 66.449 62.100 0.052 0.000 1.141 32 T CB -0.371 68.533 68.868 0.059 0.000 0.868 32 T HN -0.116 8.163 8.240 0.065 0.000 0.444 33 F N 3.424 123.374 119.950 -0.000 0.000 2.186 33 F HA -0.228 4.302 4.527 0.006 0.000 0.299 33 F C 1.171 176.975 175.800 0.007 0.000 1.090 33 F CA 2.707 60.710 58.000 0.005 0.000 1.307 33 F CB -0.163 38.841 39.000 0.007 0.000 1.019 33 F HN -0.278 8.175 8.300 0.256 0.000 0.489 34 L N -0.539 120.377 121.223 -0.513 0.000 2.017 34 L HA -0.379 3.367 4.340 -0.989 0.000 0.208 34 L C 2.528 179.197 176.870 -0.335 0.000 1.073 34 L CA 3.314 57.805 54.840 -0.582 0.000 0.745 34 L CB -1.289 40.599 42.059 -0.286 0.000 0.894 34 L HN -0.142 7.984 8.230 -0.174 0.000 0.432 35 E N -1.542 118.551 120.200 -0.178 0.000 2.046 35 E HA -0.249 4.033 4.350 -0.114 0.000 0.190 35 E C 2.313 178.864 176.600 -0.082 0.000 0.982 35 E CA 2.495 58.831 56.400 -0.107 0.000 0.800 35 E CB -0.154 29.511 29.700 -0.059 0.000 0.756 35 E HN -0.507 7.771 8.360 -0.137 0.000 0.449 36 A N -1.701 121.089 122.820 -0.050 0.000 2.019 36 A HA -0.237 4.089 4.320 0.010 0.000 0.219 36 A C 1.928 179.521 177.584 0.016 0.000 1.164 36 A CA 2.818 54.859 52.037 0.007 0.000 0.644 36 A CB -0.626 18.408 19.000 0.057 0.000 0.805 36 A HN 0.395 8.407 8.150 -0.046 0.111 0.449 37 S N -3.030 112.633 115.700 -0.063 0.000 2.458 37 S HA -0.233 4.280 4.470 0.071 0.000 0.223 37 S C 1.596 176.149 174.600 -0.079 0.000 1.019 37 S CA 1.895 60.068 58.200 -0.044 0.000 0.937 37 S CB -0.206 62.892 63.200 -0.170 0.000 0.788 37 S HN -0.032 8.055 8.310 -0.170 0.122 0.511 38 K N 2.846 123.165 120.400 -0.135 0.000 2.044 38 K HA -0.337 3.908 4.320 -0.125 0.000 0.210 38 K C 2.113 178.631 176.600 -0.136 0.000 1.049 38 K CA 3.390 59.600 56.287 -0.127 0.000 0.927 38 K CB -0.203 32.222 32.500 -0.126 0.000 0.713 38 K HN -0.516 7.527 8.250 -0.167 0.107 0.443 39 L N -3.099 118.045 121.223 -0.131 0.000 2.012 39 L HA -0.360 3.742 4.340 -0.397 0.000 0.210 39 L C 2.175 178.852 176.870 -0.321 0.000 1.073 39 L CA 3.330 58.012 54.840 -0.263 0.000 0.748 39 L CB -0.286 41.740 42.059 -0.055 0.000 0.891 39 L HN -0.723 7.458 8.230 -0.082 0.000 0.431 40 L N -3.023 118.201 121.223 0.002 0.000 2.079 40 L HA -0.420 4.126 4.340 0.343 0.000 0.210 40 L C 2.459 179.395 176.870 0.109 0.000 1.081 40 L CA 2.531 57.461 54.840 0.149 0.000 0.752 40 L CB -0.912 41.239 42.059 0.153 0.000 0.896 40 L HN -0.822 7.426 8.230 0.029 0.000 0.433 41 L N -0.505 120.730 121.223 0.019 0.000 2.017 41 L HA -0.362 4.029 4.340 0.085 0.000 0.208 41 L C 2.116 178.978 176.870 -0.012 0.000 1.073 41 L CA 3.707 58.561 54.840 0.023 0.000 0.745 41 L CB -0.398 41.651 42.059 -0.017 0.000 0.894 41 L HN 0.168 8.288 8.230 -0.018 0.099 0.432 42 T N 0.929 115.404 114.554 -0.132 0.000 2.746 42 T HA -0.428 3.864 4.350 -0.097 0.000 0.267 42 T C 2.066 176.717 174.700 -0.082 0.000 1.039 42 T CA 5.468 67.468 62.100 -0.166 0.000 1.142 42 T CB -0.050 68.639 68.868 -0.298 0.000 0.866 42 T HN -0.344 7.783 8.240 -0.188 0.000 0.444 43 Y N 0.368 120.698 120.300 0.051 0.000 2.181 43 Y HA -0.166 4.426 4.550 0.070 0.000 0.288 43 Y C 2.249 178.246 175.900 0.161 0.000 1.146 43 Y CA 1.460 59.612 58.100 0.087 0.000 1.164 43 Y CB -1.040 37.441 38.460 0.035 0.000 0.982 43 Y HN -0.425 7.678 8.280 -0.295 0.000 0.515 44 A N -1.889 121.144 122.820 0.355 0.000 2.015 44 A HA -0.423 4.157 4.320 0.434 0.000 0.219 44 A C 1.349 178.993 177.584 0.099 0.000 1.163 44 A CA 2.679 54.903 52.037 0.312 0.000 0.646 44 A CB -0.819 18.371 19.000 0.317 0.000 0.806 44 A HN -0.108 8.229 8.150 0.311 0.000 0.448 45 D N -1.937 118.489 120.400 0.044 0.000 2.149 45 D HA -0.306 4.316 4.640 -0.030 0.000 0.198 45 D C 2.162 178.383 176.300 -0.130 0.000 0.990 45 D CA 3.514 57.491 54.000 -0.037 0.000 0.839 45 D CB -0.210 40.564 40.800 -0.043 0.000 0.948 45 D HN -0.088 8.192 8.370 0.067 0.130 0.460 46 N N -0.409 118.179 118.700 -0.186 0.000 2.084 46 N HA -0.278 4.120 4.740 -0.570 0.000 0.190 46 N C 2.394 177.612 175.510 -0.488 0.000 1.030 46 N CA 3.163 55.907 53.050 -0.510 0.000 0.849 46 N CB 0.028 38.113 38.487 -0.670 0.000 1.012 46 N HN -0.753 7.570 8.380 -0.077 0.010 0.423 47 I N -0.021 120.368 120.570 -0.302 0.000 2.315 47 I HA -0.415 3.540 4.170 -0.359 0.000 0.248 47 I C 1.568 177.510 176.117 -0.291 0.000 1.117 47 I CA 3.681 64.762 61.300 -0.366 0.000 1.404 47 I CB -0.010 37.608 38.000 -0.637 0.000 1.071 47 I HN -0.850 7.258 8.210 -0.169 0.000 0.419 48 L N -2.258 118.851 121.223 -0.190 0.000 2.093 48 L HA -0.356 3.907 4.340 -0.127 0.000 0.208 48 L C 2.119 178.918 176.870 -0.118 0.000 1.085 48 L CA 3.025 57.791 54.840 -0.124 0.000 0.755 48 L CB -0.454 41.569 42.059 -0.059 0.000 0.904 48 L HN 0.239 8.274 8.230 -0.150 0.105 0.435 49 R N -2.174 118.240 120.500 -0.143 0.000 2.090 49 R HA -0.123 4.166 4.340 -0.085 0.000 0.228 49 R C 0.415 176.647 176.300 -0.112 0.000 1.110 49 R CA 1.285 57.312 56.100 -0.121 0.000 0.973 49 R CB 0.473 30.689 30.300 -0.140 0.000 0.869 49 R HN 0.023 8.084 8.270 -0.174 0.105 0.440 50 N N -2.471 116.138 118.700 -0.152 0.000 2.733 50 N HA 0.380 5.083 4.740 -0.061 0.000 0.271 50 N C -1.948 173.498 175.510 -0.106 0.000 1.720 50 N CA -1.876 51.120 53.050 -0.090 0.000 0.803 50 N CB 1.757 40.234 38.487 -0.017 0.000 1.208 50 N HN -0.277 7.970 8.380 -0.222 0.000 0.498 51 P HA 0.103 4.420 4.420 -0.244 -0.043 0.221 51 P C -0.018 177.220 177.300 -0.104 0.000 1.150 51 P CA 1.365 64.368 63.100 -0.161 0.000 0.800 51 P CB 0.402 32.014 31.700 -0.146 0.000 0.787 52 S N -2.569 113.094 115.700 -0.061 0.000 2.414 52 S HA -0.100 4.346 4.470 -0.040 0.000 0.227 52 S C -0.214 174.374 174.600 -0.020 0.000 1.022 52 S CA 0.739 58.917 58.200 -0.036 0.000 0.958 52 S CB 0.108 63.294 63.200 -0.024 0.000 0.797 52 S HN -0.344 7.900 8.310 -0.057 0.032 0.493 53 D N 1.742 122.141 120.400 -0.003 0.000 2.348 53 D HA 0.003 4.653 4.640 0.016 0.000 0.259 53 D C 0.327 176.642 176.300 0.026 0.000 1.296 53 D CA 0.980 54.997 54.000 0.028 0.000 0.931 53 D CB 0.107 40.960 40.800 0.088 0.000 1.067 53 D HN -0.650 7.597 8.370 -0.008 0.119 0.503 54 E N 5.301 125.503 120.200 0.004 0.000 2.265 54 E HA -0.413 3.930 4.350 -0.010 0.000 0.196 54 E C 1.376 177.980 176.600 0.006 0.000 0.996 54 E CA 3.211 59.611 56.400 -0.001 0.000 0.832 54 E CB 0.032 29.728 29.700 -0.006 0.000 0.756 54 E HN 0.173 8.533 8.360 -0.000 0.000 0.491 55 K N -1.373 119.028 120.400 0.000 0.000 2.280 55 K HA -0.216 4.080 4.320 -0.039 0.000 0.202 55 K C 1.486 178.058 176.600 -0.047 0.000 1.047 55 K CA 1.912 58.175 56.287 -0.039 0.000 0.942 55 K CB -0.779 31.676 32.500 -0.074 0.000 0.739 55 K HN 0.147 8.359 8.250 0.004 0.040 0.457 56 Y N -1.458 118.820 120.300 -0.036 0.000 2.532 56 Y HA 0.131 4.673 4.550 -0.014 0.000 0.283 56 Y C -0.423 175.444 175.900 -0.055 0.000 1.181 56 Y CA -1.230 56.849 58.100 -0.035 0.000 1.256 56 Y CB 0.212 38.646 38.460 -0.043 0.000 1.112 56 Y HN -0.498 7.701 8.280 0.128 0.158 0.521 57 R N -2.472 118.087 120.500 0.097 0.000 2.323 57 R HA -0.089 4.228 4.340 -0.039 0.000 0.198 57 R C -0.738 175.634 176.300 0.121 0.000 0.988 57 R CA 0.710 56.840 56.100 0.050 0.000 1.041 57 R CB -0.012 30.303 30.300 0.025 0.000 0.926 57 R HN -0.553 7.559 8.270 0.065 0.197 0.476 58 S N -1.688 114.072 115.700 0.100 0.000 2.600 58 S HA 0.560 5.157 4.470 0.051 -0.096 0.300 58 S C -1.639 173.015 174.600 0.090 0.000 1.087 58 S CA -1.549 56.672 58.200 0.036 0.000 0.965 58 S CB 2.330 65.464 63.200 -0.111 0.000 1.089 58 S HN -0.782 7.510 8.310 0.104 0.081 0.496 59 I N -1.240 119.332 120.570 0.003 0.000 2.468 59 I HA 0.483 4.701 4.170 0.080 0.000 0.284 59 I C -1.799 174.239 176.117 -0.132 0.000 1.038 59 I CA -1.709 59.563 61.300 -0.047 0.000 1.083 59 I CB 2.313 40.183 38.000 -0.216 0.000 1.223 59 I HN 0.991 9.156 8.210 -0.076 0.000 0.443 60 R N 6.389 126.874 120.500 -0.025 0.000 2.491 60 R HA -0.028 4.351 4.340 0.064 0.000 0.283 60 R C -0.610 175.622 176.300 -0.114 0.000 1.072 60 R CA 0.143 56.238 56.100 -0.009 0.000 1.048 60 R CB 0.297 30.617 30.300 0.034 0.000 0.983 60 R HN 0.486 8.779 8.270 0.039 0.000 0.450 61 I N -2.392 118.066 120.570 -0.187 0.000 2.889 61 I HA 0.321 4.419 4.170 -0.120 0.000 0.300 61 I C -0.850 175.119 176.117 -0.246 0.000 1.589 61 I CA -0.998 60.132 61.300 -0.284 0.000 0.784 61 I CB 0.949 38.533 38.000 -0.694 0.000 2.018 61 I HN -0.150 7.973 8.210 -0.146 0.000 0.601 62 G N 0.411 109.151 108.800 -0.101 0.000 2.777 62 G HA2 -0.042 3.872 3.960 -0.077 0.000 0.211 62 G HA3 -0.042 3.890 3.960 -0.047 0.000 0.211 62 G C -0.269 174.638 174.900 0.012 0.000 1.149 62 G CA -0.488 44.579 45.100 -0.055 0.000 0.785 62 G HN -0.241 8.010 8.290 -0.064 0.000 0.536 63 N N 0.804 119.528 118.700 0.040 0.000 2.365 63 N HA -0.123 4.654 4.740 0.061 0.000 0.265 63 N C 1.206 176.793 175.510 0.128 0.000 1.288 63 N CA 0.176 53.276 53.050 0.084 0.000 0.869 63 N CB 0.182 38.733 38.487 0.107 0.000 1.071 63 N HN -0.436 7.908 8.380 0.022 0.048 0.480 64 T N 2.028 116.639 114.554 0.094 0.000 2.849 64 T HA -0.346 4.069 4.350 0.109 0.000 0.270 64 T C 1.255 176.021 174.700 0.109 0.000 1.066 64 T CA 2.834 64.992 62.100 0.096 0.000 1.130 64 T CB 0.130 69.034 68.868 0.058 0.000 0.864 64 T HN 0.191 8.472 8.240 0.069 0.000 0.481 65 A N 1.478 124.364 122.820 0.110 0.000 1.972 65 A HA -0.089 4.266 4.320 0.059 0.000 0.219 65 A C 1.910 179.567 177.584 0.121 0.000 1.169 65 A CA 2.501 54.594 52.037 0.094 0.000 0.635 65 A CB -0.920 18.131 19.000 0.086 0.000 0.810 65 A HN 0.067 8.240 8.150 0.104 0.039 0.446 66 F N -1.030 118.944 119.950 0.039 0.000 2.146 66 F HA -0.319 4.240 4.527 0.053 0.000 0.298 66 F C 0.723 176.542 175.800 0.033 0.000 1.096 66 F CA 2.758 60.786 58.000 0.046 0.000 1.275 66 F CB 0.612 39.645 39.000 0.055 0.000 1.008 66 F HN -0.120 8.235 8.300 0.315 0.134 0.480 67 S N -3.714 112.075 115.700 0.148 0.000 2.453 67 S HA -0.219 4.194 4.470 -0.094 0.000 0.231 67 S C 1.658 176.225 174.600 -0.056 0.000 1.005 67 S CA 2.555 60.770 58.200 0.025 0.000 0.949 67 S CB -0.018 63.265 63.200 0.138 0.000 0.774 67 S HN -0.277 8.218 8.310 0.309 0.000 0.510 68 T N -0.554 113.982 114.554 -0.030 0.000 2.939 68 T HA -0.074 4.259 4.350 -0.027 0.000 0.254 68 T C 0.776 175.437 174.700 -0.065 0.000 1.041 68 T CA 1.417 63.498 62.100 -0.031 0.000 1.142 68 T CB 1.222 70.090 68.868 -0.001 0.000 0.874 68 T HN -0.476 7.619 8.240 0.012 0.152 0.452 69 R N 1.264 121.711 120.500 -0.089 0.000 2.734 69 R HA 0.228 4.510 4.340 -0.096 0.000 0.268 69 R C -1.910 174.295 176.300 -0.160 0.000 1.785 69 R CA -0.050 55.992 56.100 -0.096 0.000 1.461 69 R CB 0.527 30.802 30.300 -0.043 0.000 1.308 69 R HN 0.185 8.300 8.270 -0.078 0.108 0.586 70 L N 1.458 122.506 121.223 -0.291 0.000 1.998 70 L HA -0.039 4.174 4.340 -0.211 0.000 0.230 70 L C -1.389 175.152 176.870 -0.548 0.000 1.211 70 L CA 1.208 55.794 54.840 -0.423 0.000 1.390 70 L CB 0.697 42.381 42.059 -0.624 0.000 2.641 70 L HN 0.082 8.147 8.230 -0.275 0.000 0.506 71 L N -0.960 119.881 121.223 -0.637 0.000 2.116 71 L HA 0.067 4.201 4.340 -0.344 0.000 0.200 71 L C -1.340 175.425 176.870 -0.175 0.000 1.084 71 L CA 3.848 58.453 54.840 -0.391 0.000 0.766 71 L CB -0.719 41.158 42.059 -0.303 0.000 0.930 71 L HN -0.705 7.148 8.230 -0.628 0.000 0.453 72 P HA -0.121 4.258 4.420 -0.067 0.000 0.234 72 P C -0.945 176.311 177.300 -0.073 0.000 1.167 72 P CA 0.148 63.197 63.100 -0.085 0.000 0.763 72 P CB -0.305 31.354 31.700 -0.069 0.000 0.835 73 V N 0.735 120.596 119.914 -0.089 0.000 2.655 73 V HA -0.110 3.984 4.120 -0.043 0.000 0.300 73 V C -0.560 175.513 176.094 -0.034 0.000 1.044 73 V CA 0.062 62.329 62.300 -0.056 0.000 1.095 73 V CB 0.911 32.700 31.823 -0.056 0.000 0.952 73 V HN -0.437 7.592 8.190 -0.133 0.081 0.485 74 R N 8.539 129.028 120.500 -0.019 0.000 2.220 74 R HA -0.090 4.236 4.340 -0.023 0.000 0.340 74 R C 0.162 176.465 176.300 0.004 0.000 1.076 74 R CA 0.251 56.342 56.100 -0.015 0.000 0.920 74 R CB -0.773 29.516 30.300 -0.018 0.000 1.062 74 R HN 0.306 8.566 8.270 -0.017 0.000 0.469 75 G N 4.855 113.662 108.800 0.011 0.000 3.033 75 G HA2 -0.216 3.754 3.960 0.017 0.000 0.196 75 G HA3 -0.216 3.770 3.960 0.043 0.000 0.196 75 G C -0.500 174.443 174.900 0.071 0.000 1.078 75 G CA 0.429 45.550 45.100 0.034 0.000 0.805 75 G HN 0.014 8.306 8.290 0.003 0.000 0.472 76 A N 2.355 125.218 122.820 0.072 0.000 1.873 76 A HA -0.263 4.134 4.320 0.129 0.000 0.215 76 A C 1.138 178.791 177.584 0.116 0.000 1.186 76 A CA 2.697 54.792 52.037 0.096 0.000 0.616 76 A CB -0.049 18.987 19.000 0.060 0.000 0.823 76 A HN -0.104 8.075 8.150 0.047 0.000 0.442 77 V N -1.095 118.870 119.914 0.086 0.000 2.287 77 V HA -0.585 3.668 4.120 0.221 0.000 0.248 77 V C 1.964 178.167 176.094 0.182 0.000 1.053 77 V CA 4.773 67.154 62.300 0.135 0.000 1.027 77 V CB -0.335 31.500 31.823 0.020 0.000 0.646 77 V HN -0.535 7.679 8.190 0.040 0.000 0.447 78 E N -1.770 118.478 120.200 0.081 0.000 2.150 78 E HA -0.298 4.096 4.350 0.073 0.000 0.193 78 E C 2.175 178.866 176.600 0.152 0.000 0.985 78 E CA 3.295 59.746 56.400 0.085 0.000 0.814 78 E CB -0.690 29.023 29.700 0.021 0.000 0.752 78 E HN -0.123 8.262 8.360 0.041 0.000 0.466 79 C N 0.530 119.917 119.300 0.145 0.000 2.436 79 C HA -0.384 4.151 4.460 0.126 0.000 0.277 79 C C 1.757 176.863 174.990 0.194 0.000 1.241 79 C CA 4.779 63.889 59.018 0.153 0.000 1.721 79 C CB -0.250 27.585 27.740 0.158 0.000 2.043 79 C HN -0.172 8.014 8.230 0.128 0.121 0.472 80 L N -0.533 120.826 121.223 0.226 0.000 2.027 80 L HA -0.430 4.093 4.340 0.305 0.000 0.206 80 L C 1.983 178.988 176.870 0.225 0.000 1.074 80 L CA 3.742 58.731 54.840 0.249 0.000 0.745 80 L CB -0.370 41.777 42.059 0.146 0.000 0.898 80 L HN -0.101 8.260 8.230 0.218 0.000 0.433 81 F N -1.866 118.142 119.950 0.097 0.000 2.134 81 F HA -0.234 4.331 4.527 0.064 0.000 0.299 81 F C 2.392 178.213 175.800 0.035 0.000 1.097 81 F CA 3.356 61.393 58.000 0.060 0.000 1.264 81 F CB -0.051 38.974 39.000 0.042 0.000 1.001 81 F HN -0.268 8.353 8.300 0.534 0.000 0.479 82 E N -2.101 118.234 120.200 0.224 0.000 2.072 82 E HA -0.219 4.200 4.350 0.115 0.000 0.190 82 E C 0.993 177.637 176.600 0.073 0.000 0.982 82 E CA 2.015 58.489 56.400 0.124 0.000 0.803 82 E CB 0.250 30.010 29.700 0.100 0.000 0.755 82 E HN 0.020 8.422 8.360 0.255 0.112 0.453 83 M N -2.038 117.614 119.600 0.087 0.000 2.067 83 M HA -0.263 4.245 4.480 0.047 0.000 0.260 83 M C -0.138 176.132 176.300 -0.049 0.000 1.069 83 M CA 2.399 57.731 55.300 0.053 0.000 1.117 83 M CB 1.763 34.437 32.600 0.124 0.000 1.334 83 M HN -0.024 8.231 8.290 0.130 0.113 0.407 84 G N -5.157 103.577 108.800 -0.111 0.000 2.599 84 G HA2 -0.115 3.697 3.960 -0.246 0.000 0.235 84 G HA3 -0.115 3.617 3.960 -0.380 0.000 0.235 84 G C -1.832 172.684 174.900 -0.640 0.000 3.235 84 G CA -0.536 44.367 45.100 -0.329 0.000 0.824 84 G HN -0.091 8.081 8.290 -0.008 0.113 0.510 85 F N -0.710 118.983 119.950 -0.429 0.000 2.790 85 F HA 0.392 4.581 4.527 -0.564 0.000 0.337 85 F C -2.096 173.376 175.800 -0.546 0.000 1.163 85 F CA -1.559 56.158 58.000 -0.470 0.000 0.997 85 F CB 4.851 43.665 39.000 -0.310 0.000 1.437 85 F HN -0.415 7.763 8.300 -0.204 0.000 0.512 86 E N 0.210 120.349 120.200 -0.102 0.000 2.283 86 E HA 0.220 4.217 4.350 -0.589 0.000 0.258 86 E C -2.155 174.364 176.600 -0.135 0.000 0.893 86 E CA -1.788 54.448 56.400 -0.273 0.000 0.798 86 E CB 3.095 32.701 29.700 -0.157 0.000 1.242 86 E HN -0.007 8.496 8.360 0.237 0.000 0.414 87 E N 7.472 127.601 120.200 -0.118 0.000 2.265 87 E HA -0.060 4.338 4.350 0.079 0.000 0.272 87 E C -0.996 175.671 176.600 0.111 0.000 1.067 87 E CA 0.287 56.759 56.400 0.120 0.000 0.900 87 E CB 0.295 30.235 29.700 0.401 0.000 1.017 87 E HN 0.476 8.617 8.360 -0.365 0.000 0.431 88 G N 4.238 113.087 108.800 0.083 0.000 2.702 88 G HA2 0.096 4.119 3.960 0.105 0.000 0.254 88 G HA3 0.096 4.371 3.960 0.154 -0.222 0.254 88 G C -0.732 174.230 174.900 0.103 0.000 1.380 88 G CA -0.381 44.785 45.100 0.110 0.000 1.042 88 G HN 0.020 8.337 8.290 0.045 0.000 0.557 89 E N -1.836 118.414 120.200 0.083 0.000 2.099 89 E HA -0.074 4.313 4.350 0.063 0.000 0.191 89 E C 1.083 177.675 176.600 -0.015 0.000 0.962 89 E CA 2.168 58.590 56.400 0.037 0.000 0.826 89 E CB 0.918 30.626 29.700 0.012 0.000 0.788 89 E HN 0.306 8.732 8.360 0.109 0.000 0.461 90 T N -6.108 108.388 114.554 -0.097 0.000 2.955 90 T HA 0.064 4.342 4.350 -0.120 0.000 0.251 90 T C -2.006 172.588 174.700 -0.176 0.000 1.002 90 T CA -0.304 61.689 62.100 -0.179 0.000 0.970 90 T CB 0.712 69.416 68.868 -0.274 0.000 1.091 90 T HN -0.270 7.909 8.240 -0.101 0.000 0.495 91 H N -2.595 116.381 119.070 -0.158 0.000 3.008 91 H HA 0.465 4.829 4.556 -0.321 0.000 0.354 91 H C -2.707 172.512 175.328 -0.181 0.000 1.252 91 H CA -3.191 52.731 56.048 -0.210 0.000 1.117 91 H CB 1.197 30.875 29.762 -0.139 0.000 1.857 91 H HN -0.755 7.612 8.280 0.146 0.000 0.547 92 L N -0.564 120.566 121.223 -0.156 0.000 2.322 92 L HA 0.434 4.838 4.340 -0.088 -0.117 0.279 92 L C -1.344 175.460 176.870 -0.111 0.000 1.036 92 L CA -0.558 54.187 54.840 -0.159 0.000 0.807 92 L CB 2.743 44.620 42.059 -0.303 0.000 1.226 92 L HN 0.471 8.565 8.230 -0.227 0.000 0.433 93 I N 1.422 121.975 120.570 -0.028 0.000 2.460 93 I HA 0.094 4.253 4.170 -0.019 0.000 0.298 93 I C -1.702 174.495 176.117 0.134 0.000 0.989 93 I CA -1.194 60.110 61.300 0.005 0.000 1.173 93 I CB 2.409 40.363 38.000 -0.076 0.000 1.338 93 I HN 0.016 8.215 8.210 -0.020 0.000 0.456 94 F N 8.110 128.045 119.950 -0.025 0.000 2.404 94 F HA 0.343 4.594 4.527 -0.460 0.000 0.358 94 F C -2.235 173.443 175.800 -0.204 0.000 1.120 94 F CA -2.942 54.920 58.000 -0.230 0.000 1.144 94 F CB 2.324 41.188 39.000 -0.227 0.000 1.133 94 F HN 0.273 8.710 8.300 0.229 0.000 0.495 95 P HA 0.116 4.480 4.420 -0.092 0.000 0.271 95 P C 0.043 177.333 177.300 -0.016 0.000 1.220 95 P CA -0.683 62.308 63.100 -0.182 0.000 0.768 95 P CB 1.054 32.575 31.700 -0.299 0.000 0.848 96 K N 2.213 122.631 120.400 0.031 0.000 2.442 96 K HA -0.258 4.133 4.320 0.118 0.000 0.198 96 K C 0.718 177.335 176.600 0.028 0.000 1.042 96 K CA 2.131 58.453 56.287 0.058 0.000 0.958 96 K CB -0.351 32.164 32.500 0.026 0.000 0.766 96 K HN 0.384 8.636 8.250 0.003 0.000 0.474 97 K N -3.652 116.735 120.400 -0.022 0.000 2.365 97 K HA -0.054 4.258 4.320 -0.013 0.000 0.197 97 K C -0.096 176.478 176.600 -0.045 0.000 1.042 97 K CA -0.155 56.112 56.287 -0.033 0.000 0.987 97 K CB -0.093 32.377 32.500 -0.050 0.000 0.779 97 K HN -0.402 7.755 8.250 -0.050 0.063 0.484 98 A N 0.499 123.267 122.820 -0.088 0.000 2.498 98 A HA -0.046 4.187 4.320 -0.145 0.000 0.239 98 A C -1.153 176.456 177.584 0.041 0.000 1.068 98 A CA 0.220 52.183 52.037 -0.124 0.000 0.766 98 A CB 0.664 19.369 19.000 -0.493 0.000 1.003 98 A HN -0.541 7.376 8.150 -0.112 0.165 0.497 99 S N 1.605 117.318 115.700 0.023 0.000 2.410 99 S HA 0.138 4.638 4.470 0.051 0.000 0.304 99 S C 1.452 176.103 174.600 0.085 0.000 1.095 99 S CA -1.800 56.429 58.200 0.049 0.000 1.089 99 S CB 0.270 63.483 63.200 0.023 0.000 0.968 99 S HN 0.323 8.621 8.310 -0.020 0.000 0.480 100 V N 5.578 125.545 119.914 0.089 0.000 2.407 100 V HA -0.375 3.824 4.120 0.131 0.000 0.248 100 V C 1.115 177.235 176.094 0.043 0.000 1.055 100 V CA 3.363 65.703 62.300 0.068 0.000 1.049 100 V CB -0.131 31.683 31.823 -0.015 0.000 0.662 100 V HN 0.547 8.779 8.190 0.071 0.000 0.455 101 E N -0.382 119.835 120.200 0.029 0.000 2.110 101 E HA -0.346 4.013 4.350 0.016 0.000 0.193 101 E C 2.403 179.021 176.600 0.031 0.000 0.988 101 E CA 3.365 59.778 56.400 0.022 0.000 0.804 101 E CB -0.623 29.086 29.700 0.014 0.000 0.745 101 E HN 0.156 8.517 8.360 0.026 0.015 0.458 102 Q N -0.175 119.648 119.800 0.037 0.000 2.083 102 Q HA -0.188 4.172 4.340 0.033 0.000 0.198 102 Q C 2.284 178.317 176.000 0.055 0.000 0.969 102 Q CA 2.328 58.155 55.803 0.039 0.000 0.838 102 Q CB -0.021 28.736 28.738 0.032 0.000 0.900 102 Q HN -0.625 7.558 8.270 0.038 0.110 0.436 103 L N 0.068 121.335 121.223 0.074 0.000 2.042 103 L HA -0.384 4.019 4.340 0.105 0.000 0.210 103 L C 2.447 179.370 176.870 0.089 0.000 1.076 103 L CA 3.281 58.183 54.840 0.103 0.000 0.749 103 L CB -0.195 41.958 42.059 0.157 0.000 0.893 103 L HN -0.085 8.190 8.230 0.075 0.000 0.432 104 Q N -1.540 118.299 119.800 0.065 0.000 2.079 104 Q HA -0.412 3.958 4.340 0.051 0.000 0.200 104 Q C 2.272 178.297 176.000 0.042 0.000 0.974 104 Q CA 3.445 59.276 55.803 0.046 0.000 0.840 104 Q CB -0.014 28.740 28.738 0.026 0.000 0.898 104 Q HN -0.137 8.168 8.270 0.059 0.000 0.430 105 K N -0.668 119.756 120.400 0.040 0.000 2.044 105 K HA -0.296 4.041 4.320 0.029 0.000 0.210 105 K C 2.610 179.236 176.600 0.045 0.000 1.049 105 K CA 3.062 59.371 56.287 0.036 0.000 0.927 105 K CB -0.420 32.099 32.500 0.032 0.000 0.713 105 K HN -0.641 7.632 8.250 0.040 0.000 0.443 106 I N -1.504 119.100 120.570 0.056 0.000 2.500 106 I HA -0.251 3.957 4.170 0.063 0.000 0.252 106 I C 0.883 177.048 176.117 0.080 0.000 1.142 106 I CA 1.904 63.246 61.300 0.069 0.000 1.451 106 I CB 0.338 38.385 38.000 0.079 0.000 1.093 106 I HN -0.274 7.971 8.210 0.058 0.000 0.430 107 R N 0.661 121.207 120.500 0.077 0.000 2.120 107 R HA -0.397 3.994 4.340 0.085 0.000 0.234 107 R C 1.675 178.005 176.300 0.050 0.000 1.123 107 R CA 3.245 59.389 56.100 0.072 0.000 0.975 107 R CB -1.051 29.291 30.300 0.071 0.000 0.866 107 R HN 0.040 8.169 8.270 0.074 0.186 0.446 108 D N -0.067 120.358 120.400 0.043 0.000 2.144 108 D HA -0.211 4.442 4.640 0.022 0.000 0.199 108 D C 2.345 178.666 176.300 0.035 0.000 0.984 108 D CA 3.328 57.346 54.000 0.031 0.000 0.834 108 D CB -0.736 40.080 40.800 0.027 0.000 0.955 108 D HN -0.173 8.199 8.370 0.046 0.025 0.465 109 L N -1.600 119.654 121.223 0.052 0.000 2.017 109 L HA -0.286 4.085 4.340 0.052 0.000 0.208 109 L C 1.914 178.821 176.870 0.062 0.000 1.073 109 L CA 2.678 57.557 54.840 0.064 0.000 0.745 109 L CB -0.873 41.240 42.059 0.090 0.000 0.894 109 L HN -0.639 7.506 8.230 0.058 0.119 0.432 110 I N -1.341 119.265 120.570 0.060 0.000 2.353 110 I HA -0.486 3.681 4.170 -0.005 0.000 0.248 110 I C 1.635 177.738 176.117 -0.024 0.000 1.119 110 I CA 3.690 64.993 61.300 0.006 0.000 1.417 110 I CB -0.858 37.136 38.000 -0.010 0.000 1.078 110 I HN -0.816 7.438 8.210 0.073 0.000 0.421 111 A N 0.280 123.097 122.820 -0.005 0.000 1.883 111 A HA -0.298 4.005 4.320 -0.027 0.000 0.217 111 A C 2.112 179.687 177.584 -0.014 0.000 1.186 111 A CA 3.256 55.284 52.037 -0.014 0.000 0.624 111 A CB -0.782 18.216 19.000 -0.004 0.000 0.822 111 A HN 0.025 8.183 8.150 0.012 0.000 0.444 112 I N -1.596 118.973 120.570 -0.001 0.000 2.353 112 I HA -0.249 3.919 4.170 -0.004 0.000 0.248 112 I C 1.327 177.443 176.117 -0.003 0.000 1.119 112 I CA 1.109 62.409 61.300 0.001 0.000 1.417 112 I CB 0.201 38.207 38.000 0.010 0.000 1.078 112 I HN -0.308 7.906 8.210 0.008 0.000 0.421 113 E N 0.281 120.480 120.200 -0.001 0.000 2.153 113 E HA -0.390 3.965 4.350 0.009 0.000 0.194 113 E C 2.318 178.897 176.600 -0.035 0.000 0.988 113 E CA 3.178 59.575 56.400 -0.005 0.000 0.811 113 E CB -0.379 29.325 29.700 0.008 0.000 0.746 113 E HN -0.328 7.965 8.360 0.006 0.070 0.466 114 R N -1.642 118.826 120.500 -0.053 0.000 2.083 114 R HA -0.347 3.942 4.340 -0.086 0.000 0.237 114 R C 2.571 178.846 176.300 -0.042 0.000 1.137 114 R CA 3.843 59.905 56.100 -0.064 0.000 0.951 114 R CB -0.142 30.119 30.300 -0.066 0.000 0.851 114 R HN 0.103 8.325 8.270 -0.049 0.019 0.434 115 S N -1.658 114.025 115.700 -0.028 0.000 2.406 115 S HA -0.264 4.193 4.470 -0.022 0.000 0.228 115 S C 1.449 176.040 174.600 -0.014 0.000 1.020 115 S CA 2.890 61.078 58.200 -0.020 0.000 0.965 115 S CB -0.494 62.697 63.200 -0.014 0.000 0.798 115 S HN -0.521 7.773 8.310 -0.026 0.000 0.488 116 S N 1.569 117.263 115.700 -0.010 0.000 2.399 116 S HA -0.270 4.199 4.470 -0.001 0.000 0.231 116 S C 1.490 176.087 174.600 -0.005 0.000 1.022 116 S CA 2.919 61.117 58.200 -0.003 0.000 0.983 116 S CB -0.016 63.187 63.200 0.005 0.000 0.803 116 S HN -0.349 7.871 8.310 -0.012 0.082 0.480 117 R N 0.383 120.875 120.500 -0.013 0.000 2.153 117 R HA -0.169 4.169 4.340 -0.005 0.000 0.218 117 R C 1.198 177.490 176.300 -0.014 0.000 1.072 117 R CA 2.065 58.157 56.100 -0.013 0.000 0.990 117 R CB 0.248 30.532 30.300 -0.027 0.000 0.889 117 R HN -0.362 7.875 8.270 -0.020 0.020 0.452 118 L N -1.261 119.952 121.223 -0.016 0.000 2.005 118 L HA -0.197 4.133 4.340 -0.016 0.000 0.207 118 L C 0.301 177.165 176.870 -0.009 0.000 1.072 118 L CA 1.756 56.587 54.840 -0.015 0.000 0.744 118 L CB 0.558 42.607 42.059 -0.016 0.000 0.895 118 L HN -0.897 7.184 8.230 -0.019 0.138 0.433 119 D N -3.362 117.034 120.400 -0.007 0.000 2.882 119 D HA -0.289 4.349 4.640 -0.003 0.000 0.229 119 D C 0.549 176.847 176.300 -0.004 0.000 1.167 119 D CA 1.363 55.360 54.000 -0.004 0.000 0.759 119 D CB -0.502 40.297 40.800 -0.002 0.000 1.088 119 D HN -0.523 7.842 8.370 -0.008 0.000 0.425 120 G N -2.970 105.826 108.800 -0.006 0.000 3.371 120 G HA2 0.012 3.969 3.960 -0.004 0.000 0.248 120 G HA3 0.012 3.968 3.960 -0.007 0.000 0.248 120 G C -0.636 174.261 174.900 -0.005 0.000 1.161 120 G CA -0.677 44.419 45.100 -0.005 0.000 0.796 120 G HN 0.210 8.463 8.290 -0.007 0.033 0.539 121 S N -1.308 114.389 115.700 -0.004 0.000 3.477 121 S HA -0.207 4.261 4.470 -0.003 0.000 0.426 121 S C -0.845 173.752 174.600 -0.004 0.000 0.874 121 S CA 1.288 59.486 58.200 -0.004 0.000 1.341 121 S CB -1.496 61.703 63.200 -0.003 0.000 0.917 121 S HN 0.187 8.406 8.310 -0.004 0.089 0.607 122 S N -0.852 114.845 115.700 -0.005 0.000 2.683 122 S HA 0.141 4.608 4.470 -0.005 0.000 0.269 122 S C -1.662 172.934 174.600 -0.007 0.000 1.165 122 S CA -0.568 57.629 58.200 -0.006 0.000 0.840 122 S CB 1.784 64.980 63.200 -0.007 0.000 1.169 122 S HN -0.080 8.226 8.310 -0.005 0.000 0.490 123 K N -0.171 120.225 120.400 -0.008 0.000 2.197 123 K HA 0.307 4.622 4.320 -0.009 0.000 0.247 123 K C -0.920 175.674 176.600 -0.011 0.000 1.077 123 K CA -0.651 55.630 56.287 -0.009 0.000 0.882 123 K CB 0.742 33.237 32.500 -0.007 0.000 1.396 123 K HN -0.126 8.120 8.250 -0.007 0.000 0.482 124 K N 0.000 120.393 120.400 -0.012 0.000 2.780 124 K HA 0.000 4.310 4.320 -0.016 0.000 0.191 124 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 124 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 124 K HN 0.000 8.243 8.250 -0.011 0.000 0.543