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 2kog_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSATAATVPP AAPAGEGGPP APPPNLTSNR RLQQTQAQVD EVVDIMRVNV DATA SEQUENCE DKVLERDQKL SELDDRADAL QAGASQFETS AAKLKRKYWW KNLKMMIILG DATA SEQUENCE VICAIILIII IVYFST 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 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 S N 1.828 117.528 115.700 0.000 0.000 2.368 2 S HA -0.005 4.465 4.470 0.000 0.000 0.225 2 S C -0.435 174.166 174.600 0.000 0.000 1.030 2 S CA 1.327 59.528 58.200 0.000 0.000 0.999 2 S CB 0.432 63.632 63.200 0.000 0.000 0.844 2 S HN 0.297 8.607 8.310 0.000 0.000 0.459 3 A N -0.301 122.519 122.820 0.000 0.000 2.512 3 A HA 0.078 4.398 4.320 0.000 0.000 0.290 3 A C -1.584 176.000 177.584 0.000 0.000 1.041 3 A CA -0.051 51.986 52.037 0.000 0.000 0.911 3 A CB 1.940 20.941 19.000 0.000 0.000 1.407 3 A HN -0.520 7.630 8.150 0.000 0.000 0.398 4 T N 4.863 119.417 114.554 0.000 0.000 2.841 4 T HA 0.249 4.599 4.350 0.000 0.000 0.285 4 T C -1.356 173.345 174.700 0.000 0.000 0.991 4 T CA 0.093 62.193 62.100 0.000 0.000 0.966 4 T CB 1.460 70.328 68.868 0.000 0.000 0.962 4 T HN -0.041 8.199 8.240 0.000 0.000 0.438 5 A N 5.357 128.177 122.820 0.000 0.000 2.515 5 A HA 0.329 4.649 4.320 0.000 0.000 0.298 5 A C -1.088 176.496 177.584 0.000 0.000 1.059 5 A CA -0.373 51.664 52.037 0.000 0.000 0.698 5 A CB 2.018 21.018 19.000 0.000 0.000 1.289 5 A HN 0.029 8.179 8.150 0.000 0.000 0.404 6 A N 0.534 123.354 122.820 0.000 0.000 1.933 6 A HA -0.097 4.223 4.320 0.000 0.000 0.218 6 A C -0.094 177.490 177.584 0.000 0.000 1.175 6 A CA 0.794 52.831 52.037 0.000 0.000 0.628 6 A CB -0.132 18.868 19.000 0.000 0.000 0.814 6 A HN 0.242 8.392 8.150 0.000 0.000 0.444 7 T N -2.409 112.145 114.554 0.000 0.000 3.580 7 T HA -0.250 4.100 4.350 0.000 0.000 0.402 7 T C -0.492 174.208 174.700 0.000 0.000 0.765 7 T CA 0.027 62.127 62.100 0.000 0.000 2.064 7 T CB -0.747 68.121 68.868 0.000 0.000 1.724 7 T HN -0.352 7.878 8.240 0.000 0.011 0.719 8 V N -1.641 118.273 119.914 0.000 0.000 3.032 8 V HA 0.005 4.125 4.120 0.000 0.000 0.307 8 V C -1.097 174.997 176.094 0.000 0.000 1.097 8 V CA -1.968 60.332 62.300 0.000 0.000 1.191 8 V CB -0.446 31.377 31.823 0.000 0.000 0.964 8 V HN -0.259 7.931 8.190 0.000 0.000 0.494 9 P HA 0.145 4.565 4.420 0.000 0.000 0.273 9 P C -1.968 175.332 177.300 0.000 0.000 1.250 9 P CA -1.298 61.802 63.100 0.000 0.000 0.793 9 P CB -0.760 30.940 31.700 0.000 0.000 1.011 10 P HA -0.105 4.315 4.420 0.000 0.000 0.264 10 P C 0.413 177.713 177.300 -0.000 0.000 1.179 10 P CA 0.420 63.520 63.100 0.000 0.000 0.763 10 P CB 0.137 31.837 31.700 0.000 0.000 0.806 11 A N 4.611 127.431 122.820 -0.000 0.000 1.933 11 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 11 A C -0.221 177.363 177.584 -0.000 0.000 1.175 11 A CA 0.762 52.799 52.037 -0.000 0.000 0.628 11 A CB -0.398 18.602 19.000 -0.000 0.000 0.814 11 A HN 0.181 8.331 8.150 -0.000 0.000 0.444 12 A N -1.913 120.907 122.820 -0.000 0.000 2.183 12 A HA -0.117 4.203 4.320 -0.000 0.000 0.278 12 A C -1.516 176.068 177.584 -0.000 0.000 1.404 12 A CA -0.117 51.920 52.037 -0.000 0.000 0.737 12 A CB -1.448 17.552 19.000 -0.000 0.000 1.172 12 A HN -0.030 8.110 8.150 -0.000 0.010 0.338 13 P HA -0.224 4.196 4.420 -0.000 0.000 0.216 13 P C -0.471 176.829 177.300 -0.000 0.000 1.150 13 P CA 0.477 63.577 63.100 -0.000 0.000 0.843 13 P CB 0.376 32.075 31.700 -0.000 0.000 0.787 14 A N -2.000 120.820 122.820 -0.000 0.000 1.935 14 A HA -0.154 4.166 4.320 -0.000 0.000 0.488 14 A C -0.715 176.869 177.584 -0.000 0.000 0.501 14 A CA 0.058 52.095 52.037 -0.000 0.000 0.379 14 A CB -0.047 18.953 19.000 -0.000 0.000 2.852 14 A HN -0.210 7.924 8.150 -0.000 0.016 0.390 15 G N 1.687 110.487 108.800 -0.000 0.000 3.091 15 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.137 15 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.137 15 G C -1.046 173.854 174.900 -0.000 0.000 1.180 15 G CA -0.095 45.005 45.100 -0.000 0.000 1.466 15 G HN -0.114 8.176 8.290 -0.000 0.000 0.704 16 E N -0.205 119.995 120.200 -0.000 0.000 2.360 16 E HA -0.217 4.132 4.350 -0.001 0.000 0.238 16 E C -0.416 176.184 176.600 -0.001 0.000 1.186 16 E CA -0.037 56.362 56.400 -0.000 0.000 0.719 16 E CB -1.142 28.558 29.700 -0.000 0.000 1.236 16 E HN 0.073 8.432 8.360 -0.000 0.000 0.386 17 G N -1.736 107.063 108.800 -0.001 0.000 2.491 17 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.242 17 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.242 17 G C -0.704 174.195 174.900 -0.001 0.000 1.266 17 G CA 0.137 45.237 45.100 -0.001 0.000 0.844 17 G HN -0.209 8.072 8.290 -0.001 0.009 0.571 18 G N 0.542 109.341 108.800 -0.001 0.000 4.529 18 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.230 18 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.230 18 G C -1.756 173.144 174.900 -0.001 0.000 3.287 18 G CA -0.442 44.657 45.100 -0.001 0.000 0.646 18 G HN 0.016 8.306 8.290 -0.001 0.000 0.205 19 P HA 0.353 4.773 4.420 -0.001 0.000 0.271 19 P C -1.349 175.950 177.300 -0.001 0.000 1.244 19 P CA -1.006 62.093 63.100 -0.001 0.000 0.793 19 P CB -0.395 31.304 31.700 -0.001 0.000 0.984 20 P HA -0.219 4.201 4.420 -0.001 0.000 0.217 20 P C -1.245 176.055 177.300 -0.001 0.000 1.151 20 P CA 0.589 63.688 63.100 -0.001 0.000 0.849 20 P CB 0.008 31.708 31.700 -0.001 0.000 0.787 21 A N -1.233 121.587 122.820 -0.001 0.000 2.360 21 A HA -0.147 4.173 4.320 -0.001 0.000 0.289 21 A C -1.770 175.813 177.584 -0.001 0.000 1.437 21 A CA -0.369 51.667 52.037 -0.001 0.000 0.734 21 A CB -1.459 17.540 19.000 -0.001 0.000 1.145 21 A HN -0.110 8.023 8.150 -0.001 0.016 0.374 22 P HA 0.266 4.686 4.420 -0.001 0.000 0.276 22 P C -2.245 175.055 177.300 -0.001 0.000 1.252 22 P CA -1.694 61.406 63.100 -0.001 0.000 0.802 22 P CB -0.308 31.392 31.700 -0.001 0.000 1.035 23 P HA -0.044 4.376 4.420 -0.001 0.000 0.271 23 P C -1.796 175.504 177.300 -0.001 0.000 1.197 23 P CA -0.558 62.541 63.100 -0.001 0.000 0.777 23 P CB -0.634 31.065 31.700 -0.000 0.000 0.827 24 P HA 0.000 4.420 4.420 -0.000 0.000 0.271 24 P C 0.043 177.342 177.300 -0.000 0.000 1.216 24 P CA -0.351 62.749 63.100 -0.000 0.000 0.776 24 P CB 0.507 32.206 31.700 -0.000 0.000 0.881 25 N N 0.403 119.103 118.700 -0.000 0.000 2.120 25 N HA -0.169 4.570 4.740 -0.000 0.000 0.188 25 N C 0.198 175.708 175.510 -0.000 0.000 1.024 25 N CA 1.456 54.506 53.050 -0.000 0.000 0.852 25 N CB 0.121 38.608 38.487 -0.000 0.000 1.003 25 N HN 0.162 8.542 8.380 -0.000 0.000 0.424 26 L N -1.598 119.624 121.223 -0.000 0.000 2.334 26 L HA 0.226 4.566 4.340 -0.000 0.000 0.273 26 L C 0.316 177.185 176.870 -0.000 0.000 1.013 26 L CA -0.980 53.860 54.840 -0.000 0.000 0.816 26 L CB 1.082 43.141 42.059 -0.000 0.000 1.278 26 L HN -0.689 7.540 8.230 -0.000 0.000 0.431 27 T N 1.159 115.713 114.554 -0.000 0.000 2.708 27 T HA -0.230 4.119 4.350 -0.000 0.000 0.266 27 T C 0.115 174.815 174.700 -0.000 0.000 1.037 27 T CA 1.638 63.738 62.100 -0.000 0.000 1.146 27 T CB 0.335 69.203 68.868 -0.000 0.000 0.865 27 T HN 0.274 8.514 8.240 -0.000 0.000 0.435 28 S N -2.549 113.151 115.700 -0.000 0.000 2.546 28 S HA 0.186 4.656 4.470 -0.000 0.000 0.274 28 S C -1.817 172.783 174.600 -0.000 0.000 1.121 28 S CA -0.701 57.499 58.200 -0.000 0.000 0.887 28 S CB 2.337 65.537 63.200 -0.000 0.000 1.094 28 S HN -0.407 7.903 8.310 -0.000 0.000 0.474 29 N N 1.978 120.678 118.700 -0.000 0.000 2.796 29 N HA 0.074 4.814 4.740 -0.000 0.000 0.334 29 N C -1.287 174.222 175.510 -0.000 0.000 1.095 29 N CA 0.446 53.495 53.050 -0.000 0.000 1.617 29 N CB 1.530 40.016 38.487 -0.000 0.000 0.807 29 N HN 0.282 8.662 8.380 -0.000 0.000 1.462 30 R N -1.086 119.414 120.500 -0.000 0.000 4.561 30 R HA 0.030 4.370 4.340 -0.000 0.000 0.041 30 R C 0.385 176.685 176.300 -0.000 0.000 0.784 30 R CA 1.233 57.333 56.100 -0.000 0.000 2.141 30 R CB 0.166 30.465 30.300 -0.000 0.000 1.281 30 R HN -0.338 7.932 8.270 -0.000 0.000 0.448 31 R N 0.853 121.353 120.500 -0.000 0.000 2.081 31 R HA -0.249 4.091 4.340 -0.000 0.000 0.235 31 R C 1.962 178.262 176.300 -0.001 0.000 1.131 31 R CA 3.561 59.660 56.100 -0.000 0.000 0.960 31 R CB -0.038 30.262 30.300 -0.000 0.000 0.856 31 R HN -0.428 8.002 8.270 -0.000 -0.159 0.436 32 L N -2.834 118.388 121.223 -0.000 0.000 2.046 32 L HA -0.294 4.046 4.340 -0.001 0.000 0.208 32 L C 2.126 178.996 176.870 -0.001 0.000 1.077 32 L CA 3.057 57.896 54.840 -0.001 0.000 0.747 32 L CB -0.391 41.667 42.059 -0.001 0.000 0.896 32 L HN 0.000 8.230 8.230 -0.000 0.000 0.432 33 Q N -3.619 116.180 119.800 -0.001 0.000 2.096 33 Q HA -0.358 4.075 4.340 -0.001 -0.094 0.204 33 Q C 1.936 177.935 176.000 -0.001 0.000 0.982 33 Q CA 2.550 58.352 55.803 -0.001 0.000 0.850 33 Q CB -0.285 28.453 28.738 -0.001 0.000 0.901 33 Q HN -0.122 8.071 8.270 -0.001 0.077 0.422 34 Q N -4.993 114.807 119.800 -0.001 0.000 2.226 34 Q HA -0.110 4.230 4.340 -0.001 0.000 0.204 34 Q C 1.010 177.009 176.000 -0.001 0.000 0.975 34 Q CA 0.788 56.590 55.803 -0.001 0.000 0.866 34 Q CB 0.119 28.856 28.738 -0.001 0.000 0.915 34 Q HN -0.572 7.698 8.270 -0.001 0.000 0.440 35 T N 0.612 115.166 114.554 -0.001 0.000 2.667 35 T HA -0.062 4.288 4.350 -0.001 0.000 0.305 35 T C 0.569 175.268 174.700 -0.001 0.000 1.022 35 T CA 0.079 62.178 62.100 -0.001 0.000 0.995 35 T CB 0.563 69.431 68.868 -0.001 0.000 1.026 35 T HN -0.732 7.354 8.240 -0.001 0.154 0.527 36 Q N 0.974 120.774 119.800 -0.001 0.000 2.408 36 Q HA -0.098 4.241 4.340 -0.001 0.000 0.205 36 Q C 1.230 177.229 176.000 -0.001 0.000 0.919 36 Q CA 2.588 58.391 55.803 -0.001 0.000 0.932 36 Q CB -0.455 28.282 28.738 -0.001 0.000 1.058 36 Q HN 0.463 8.733 8.270 -0.001 0.000 0.517 37 A N -0.439 122.380 122.820 -0.001 0.000 2.019 37 A HA -0.270 4.208 4.320 -0.001 -0.158 0.219 37 A C 1.424 179.007 177.584 -0.001 0.000 1.164 37 A CA 2.667 54.704 52.037 -0.001 0.000 0.644 37 A CB -0.885 18.115 19.000 -0.001 0.000 0.805 37 A HN 0.300 8.400 8.150 -0.001 0.049 0.449 38 Q N -1.807 117.993 119.800 -0.001 0.000 1.990 38 Q HA -0.306 4.034 4.340 -0.001 0.000 0.200 38 Q C 1.857 177.857 176.000 -0.001 0.000 0.980 38 Q CA 3.127 58.929 55.803 -0.001 0.000 0.832 38 Q CB 0.021 28.759 28.738 -0.001 0.000 0.897 38 Q HN -0.203 8.032 8.270 -0.001 0.035 0.427 39 V N -4.185 115.728 119.914 -0.001 0.000 2.759 39 V HA -0.349 3.770 4.120 -0.001 0.000 0.256 39 V C 1.642 177.735 176.094 -0.001 0.000 1.080 39 V CA 2.436 64.735 62.300 -0.001 0.000 1.101 39 V CB -0.707 31.115 31.823 -0.001 0.000 0.698 39 V HN -0.222 7.968 8.190 -0.001 0.000 0.477 40 D N 0.254 120.653 120.400 -0.001 0.000 2.117 40 D HA -0.329 4.310 4.640 -0.002 0.000 0.197 40 D C 1.923 178.222 176.300 -0.002 0.000 0.987 40 D CA 3.551 57.550 54.000 -0.002 0.000 0.829 40 D CB -0.544 40.255 40.800 -0.002 0.000 0.961 40 D HN -0.181 8.069 8.370 -0.001 0.119 0.460 41 E N -0.512 119.688 120.200 -0.001 0.000 2.150 41 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 41 E C 2.104 178.703 176.600 -0.001 0.000 0.985 41 E CA 2.221 58.620 56.400 -0.001 0.000 0.814 41 E CB -0.337 29.362 29.700 -0.001 0.000 0.752 41 E HN -0.848 7.511 8.360 -0.001 0.000 0.466 42 V N -1.189 118.724 119.914 -0.001 0.000 2.594 42 V HA -0.328 3.791 4.120 -0.001 0.000 0.253 42 V C 1.715 177.808 176.094 -0.002 0.000 1.069 42 V CA 3.744 66.043 62.300 -0.001 0.000 1.082 42 V CB -0.713 31.109 31.823 -0.001 0.000 0.680 42 V HN -0.600 7.468 8.190 -0.001 0.121 0.469 43 V N 0.924 120.837 119.914 -0.002 0.000 2.343 43 V HA -0.464 3.655 4.120 -0.002 0.000 0.247 43 V C 1.713 177.805 176.094 -0.002 0.000 1.051 43 V CA 4.713 67.012 62.300 -0.002 0.000 1.036 43 V CB -0.705 31.116 31.823 -0.003 0.000 0.654 43 V HN -0.555 7.484 8.190 -0.002 0.149 0.451 44 D N -1.093 119.305 120.400 -0.002 0.000 2.117 44 D HA -0.252 4.386 4.640 -0.002 0.000 0.197 44 D C 2.379 178.678 176.300 -0.002 0.000 0.987 44 D CA 3.376 57.374 54.000 -0.002 0.000 0.829 44 D CB -0.588 40.211 40.800 -0.002 0.000 0.961 44 D HN -0.758 7.611 8.370 -0.002 0.000 0.460 45 I N 0.148 120.717 120.570 -0.001 0.000 2.226 45 I HA -0.488 3.681 4.170 -0.001 0.000 0.245 45 I C 1.887 178.003 176.117 -0.001 0.000 1.100 45 I CA 3.667 64.967 61.300 -0.001 0.000 1.374 45 I CB 0.082 38.082 38.000 -0.001 0.000 1.057 45 I HN -0.799 7.410 8.210 -0.001 0.000 0.413 46 M N -0.562 119.037 119.600 -0.001 0.000 2.117 46 M HA -0.412 4.067 4.480 -0.001 0.000 0.262 46 M C 1.815 178.114 176.300 -0.002 0.000 1.065 46 M CA 2.891 58.190 55.300 -0.002 0.000 1.114 46 M CB -0.775 31.824 32.600 -0.002 0.000 1.361 46 M HN 0.122 8.411 8.290 -0.001 0.000 0.408 47 R N -0.635 119.864 120.500 -0.002 0.000 2.081 47 R HA -0.314 4.024 4.340 -0.003 0.000 0.235 47 R C 2.447 178.745 176.300 -0.002 0.000 1.131 47 R CA 3.502 59.600 56.100 -0.003 0.000 0.960 47 R CB -0.174 30.125 30.300 -0.003 0.000 0.856 47 R HN -0.181 8.088 8.270 -0.002 0.000 0.436 48 V N -0.724 119.189 119.914 -0.001 0.000 2.343 48 V HA -0.410 4.061 4.120 -0.001 -0.351 0.247 48 V C 1.994 178.088 176.094 -0.000 0.000 1.051 48 V CA 3.732 66.032 62.300 -0.001 0.000 1.036 48 V CB -0.670 31.152 31.823 -0.000 0.000 0.654 48 V HN -0.298 7.891 8.190 -0.001 0.000 0.451 49 N N -0.493 118.207 118.700 -0.001 0.000 2.149 49 N HA -0.323 4.417 4.740 0.000 0.000 0.188 49 N C 2.348 177.857 175.510 -0.000 0.000 1.019 49 N CA 2.965 56.015 53.050 -0.000 0.000 0.857 49 N CB -0.306 38.181 38.487 -0.000 0.000 0.997 49 N HN -0.381 7.998 8.380 -0.001 0.000 0.426 50 V N -1.356 118.558 119.914 -0.001 0.000 2.343 50 V HA -0.446 3.673 4.120 -0.001 0.000 0.247 50 V C 1.362 177.456 176.094 -0.001 0.000 1.051 50 V CA 4.096 66.395 62.300 -0.001 0.000 1.036 50 V CB -0.051 31.771 31.823 -0.002 0.000 0.654 50 V HN -0.387 7.700 8.190 -0.001 0.103 0.451 51 D N -3.363 117.037 120.400 -0.001 0.000 2.349 51 D HA -0.137 4.503 4.640 -0.000 0.000 0.215 51 D C 1.797 178.097 176.300 0.001 0.000 1.016 51 D CA 1.673 55.673 54.000 -0.000 0.000 0.870 51 D CB -0.603 40.197 40.800 -0.000 0.000 0.917 51 D HN -0.531 7.761 8.370 -0.001 0.077 0.524 52 K N 0.677 121.078 120.400 0.001 0.000 2.025 52 K HA -0.285 4.036 4.320 0.002 0.000 0.207 52 K C 0.981 177.582 176.600 0.002 0.000 1.049 52 K CA 3.214 59.502 56.287 0.001 0.000 0.933 52 K CB -0.036 32.465 32.500 0.001 0.000 0.714 52 K HN -0.141 7.919 8.250 0.000 0.190 0.438 53 V N -2.224 117.691 119.914 0.001 0.000 2.343 53 V HA -0.323 3.798 4.120 0.002 0.000 0.247 53 V C 1.519 177.614 176.094 0.002 0.000 1.051 53 V CA 2.519 64.820 62.300 0.001 0.000 1.036 53 V CB 0.223 32.047 31.823 0.001 0.000 0.654 53 V HN -0.848 7.342 8.190 0.001 0.000 0.451 54 L N -1.987 119.237 121.223 0.002 0.000 2.046 54 L HA -0.284 4.057 4.340 0.003 0.000 0.208 54 L C 0.633 177.505 176.870 0.003 0.000 1.077 54 L CA 1.649 56.490 54.840 0.002 0.000 0.747 54 L CB 0.062 42.123 42.059 0.002 0.000 0.896 54 L HN -0.592 7.639 8.230 0.001 0.000 0.432 55 E N -1.387 118.814 120.200 0.003 0.000 2.373 55 E HA -0.091 4.262 4.350 0.005 0.000 0.267 55 E C -0.936 175.666 176.600 0.004 0.000 1.032 55 E CA 0.468 56.870 56.400 0.004 0.000 0.889 55 E CB 0.666 30.368 29.700 0.004 0.000 0.984 55 E HN -0.482 7.880 8.360 0.003 0.000 0.425 56 R N 2.083 122.586 120.500 0.005 0.000 2.807 56 R HA 0.244 4.586 4.340 0.004 0.000 0.276 56 R C -0.905 175.398 176.300 0.005 0.000 0.979 56 R CA -1.666 54.437 56.100 0.005 0.000 0.928 56 R CB 2.133 32.436 30.300 0.005 0.000 1.191 56 R HN -0.134 8.140 8.270 0.006 0.000 0.471 57 D N 1.686 122.088 120.400 0.004 0.000 2.374 57 D HA -0.003 4.640 4.640 0.004 0.000 0.240 57 D C -0.690 175.613 176.300 0.004 0.000 1.229 57 D CA -0.200 53.802 54.000 0.004 0.000 0.895 57 D CB 0.064 40.866 40.800 0.003 0.000 1.046 57 D HN 0.032 8.404 8.370 0.004 0.000 0.498 58 Q N 3.226 123.029 119.800 0.005 0.000 2.297 58 Q HA -0.034 4.309 4.340 0.005 0.000 0.267 58 Q C 0.198 176.201 176.000 0.005 0.000 1.006 58 Q CA -0.109 55.697 55.803 0.005 0.000 0.896 58 Q CB 0.618 29.359 28.738 0.006 0.000 1.186 58 Q HN 0.049 8.323 8.270 0.005 0.000 0.392 59 K N 2.724 123.126 120.400 0.004 0.000 2.057 59 K HA -0.219 4.103 4.320 0.003 0.000 0.207 59 K C 1.177 177.779 176.600 0.003 0.000 1.049 59 K CA 2.149 58.438 56.287 0.004 0.000 0.931 59 K CB -0.214 32.288 32.500 0.003 0.000 0.714 59 K HN 0.428 8.681 8.250 0.004 0.000 0.440 60 L N -3.068 118.157 121.223 0.004 0.000 2.046 60 L HA -0.213 4.129 4.340 0.003 0.000 0.208 60 L C 0.558 177.431 176.870 0.004 0.000 1.077 60 L CA 0.703 55.545 54.840 0.004 0.000 0.747 60 L CB 0.168 42.230 42.059 0.004 0.000 0.896 60 L HN -0.152 8.080 8.230 0.004 0.000 0.432 61 S N -3.654 112.048 115.700 0.004 0.000 3.119 61 S HA -0.514 3.959 4.470 0.005 0.000 0.298 61 S C 0.727 175.330 174.600 0.004 0.000 1.294 61 S CA 1.181 59.384 58.200 0.005 0.000 1.091 61 S CB -0.496 62.706 63.200 0.004 0.000 1.271 61 S HN -0.087 8.225 8.310 0.005 0.000 0.693 62 E N -0.441 119.761 120.200 0.004 0.000 2.333 62 E HA -0.249 4.103 4.350 0.003 0.000 0.198 62 E C 0.188 176.790 176.600 0.005 0.000 1.007 62 E CA 1.033 57.435 56.400 0.004 0.000 0.845 62 E CB 0.064 29.766 29.700 0.003 0.000 0.766 62 E HN 0.057 8.304 8.360 0.004 0.116 0.507 63 L N -4.393 116.834 121.223 0.007 0.000 4.813 63 L HA -0.366 3.981 4.340 0.011 0.000 0.434 63 L C -2.369 174.507 176.870 0.010 0.000 1.106 63 L CA 0.569 55.414 54.840 0.009 0.000 0.991 63 L CB -0.432 41.632 42.059 0.008 0.000 2.005 63 L HN -0.496 7.679 8.230 0.007 0.058 0.817 64 D N -1.729 118.676 120.400 0.008 0.000 2.343 64 D HA -0.007 4.636 4.640 0.006 0.000 0.255 64 D C 0.310 176.617 176.300 0.012 0.000 1.187 64 D CA 0.143 54.148 54.000 0.007 0.000 0.875 64 D CB -0.137 40.665 40.800 0.003 0.000 1.136 64 D HN -0.431 7.844 8.370 0.007 0.099 0.469 65 D N 3.923 124.333 120.400 0.017 0.000 2.117 65 D HA -0.192 4.465 4.640 0.029 0.000 0.197 65 D C 0.314 176.627 176.300 0.023 0.000 0.987 65 D CA 1.718 55.735 54.000 0.027 0.000 0.829 65 D CB 0.632 41.457 40.800 0.042 0.000 0.961 65 D HN 0.277 8.655 8.370 0.014 0.000 0.460 66 R N -1.630 118.878 120.500 0.014 0.000 2.698 66 R HA 0.159 4.507 4.340 0.014 0.000 0.275 66 R C -1.662 174.640 176.300 0.003 0.000 1.001 66 R CA -0.507 55.600 56.100 0.011 0.000 0.896 66 R CB 2.020 32.327 30.300 0.012 0.000 1.218 66 R HN -0.479 7.796 8.270 0.008 0.000 0.462 67 A N 1.037 123.859 122.820 0.004 0.000 2.474 67 A HA 0.204 4.523 4.320 -0.002 0.000 0.221 67 A C 0.555 178.139 177.584 0.000 0.000 1.298 67 A CA 0.208 52.245 52.037 0.001 0.000 1.008 67 A CB 0.379 19.380 19.000 0.002 0.000 1.217 67 A HN 0.260 8.414 8.150 0.006 0.000 0.553 68 D N 0.283 120.684 120.400 0.002 0.000 2.144 68 D HA -0.163 4.478 4.640 0.002 0.000 0.199 68 D C 0.720 177.020 176.300 -0.000 0.000 0.984 68 D CA 0.457 54.458 54.000 0.002 0.000 0.834 68 D CB -0.324 40.479 40.800 0.005 0.000 0.955 68 D HN -0.138 8.235 8.370 0.005 0.000 0.465 69 A N -0.099 122.720 122.820 -0.002 0.000 2.648 69 A HA -0.239 4.076 4.320 -0.009 0.000 0.297 69 A C 0.241 177.823 177.584 -0.003 0.000 1.467 69 A CA 0.187 52.221 52.037 -0.006 0.000 0.731 69 A CB -2.060 16.936 19.000 -0.007 0.000 1.085 69 A HN 0.031 8.169 8.150 -0.001 0.011 0.437 70 L N -1.700 119.522 121.223 -0.000 0.000 1.924 70 L HA -0.365 3.976 4.340 0.002 0.000 0.237 70 L C 1.545 178.415 176.870 -0.001 0.000 1.090 70 L CA 2.332 57.173 54.840 0.002 0.000 0.829 70 L CB -0.360 41.702 42.059 0.006 0.000 0.903 70 L HN 0.190 8.421 8.230 0.001 0.000 0.430 71 Q N -2.732 117.067 119.800 -0.001 0.000 1.600 71 Q HA -0.011 4.325 4.340 -0.006 0.000 0.145 71 Q C -1.411 174.587 176.000 -0.003 0.000 0.519 71 Q CA -0.048 55.753 55.803 -0.003 0.000 0.846 71 Q CB 0.808 29.546 28.738 -0.001 0.000 0.912 71 Q HN -0.249 8.021 8.270 0.001 0.000 0.200 72 A N -0.704 122.117 122.820 0.002 0.000 2.604 72 A HA 0.835 5.157 4.320 0.003 0.000 0.295 72 A C -1.262 176.329 177.584 0.010 0.000 1.067 72 A CA -0.094 51.946 52.037 0.004 0.000 0.683 72 A CB 2.136 21.137 19.000 0.002 0.000 1.281 72 A HN 0.406 8.558 8.150 0.003 0.000 0.407 73 G N -1.467 107.343 108.800 0.017 0.000 2.351 73 G HA2 0.546 4.517 3.960 0.018 0.000 0.279 73 G HA3 0.546 4.518 3.960 0.020 0.000 0.279 73 G C 0.201 175.120 174.900 0.033 0.000 1.297 73 G CA 0.216 45.329 45.100 0.021 0.000 0.886 73 G HN 1.108 9.409 8.290 0.018 0.000 0.493 74 A N 0.697 123.537 122.820 0.034 0.000 1.933 74 A HA -0.111 4.237 4.320 0.045 0.000 0.218 74 A C 0.506 178.130 177.584 0.066 0.000 1.175 74 A CA 0.754 52.816 52.037 0.043 0.000 0.628 74 A CB 0.183 19.201 19.000 0.031 0.000 0.814 74 A HN 0.295 8.461 8.150 0.027 0.000 0.444 75 S N -4.710 111.026 115.700 0.060 0.000 3.502 75 S HA -0.223 4.285 4.470 0.063 0.000 0.850 75 S C 0.664 175.320 174.600 0.094 0.000 1.225 75 S CA 0.880 59.129 58.200 0.082 0.000 0.900 75 S CB 0.337 63.603 63.200 0.110 0.000 0.562 75 S HN -0.383 7.944 8.310 0.045 0.010 0.306 76 Q N 2.140 121.997 119.800 0.095 0.000 2.435 76 Q HA -0.033 4.334 4.340 0.046 0.000 0.207 76 Q C 1.810 177.864 176.000 0.092 0.000 0.956 76 Q CA 1.909 57.757 55.803 0.074 0.000 0.917 76 Q CB -0.046 28.729 28.738 0.061 0.000 0.997 76 Q HN 0.492 8.818 8.270 0.092 0.000 0.497 77 F N 1.495 121.450 119.950 0.008 0.000 2.102 77 F HA -0.416 4.117 4.527 0.010 0.000 0.298 77 F C 1.102 176.909 175.800 0.011 0.000 1.105 77 F CA 3.955 61.961 58.000 0.009 0.000 1.239 77 F CB 0.210 39.215 39.000 0.007 0.000 0.991 77 F HN -0.669 7.747 8.300 0.279 0.051 0.474 78 E N -2.094 118.134 120.200 0.046 0.000 2.072 78 E HA -0.378 3.896 4.350 -0.128 0.000 0.191 78 E C 2.149 178.686 176.600 -0.105 0.000 0.985 78 E CA 3.002 59.374 56.400 -0.048 0.000 0.801 78 E CB -0.242 29.494 29.700 0.060 0.000 0.750 78 E HN -0.057 8.427 8.360 0.208 0.000 0.452 79 T N -3.252 111.268 114.554 -0.056 0.000 2.867 79 T HA -0.348 3.979 4.350 -0.039 0.000 0.268 79 T C 1.887 176.538 174.700 -0.082 0.000 1.057 79 T CA 2.798 64.869 62.100 -0.049 0.000 1.136 79 T CB -0.223 68.635 68.868 -0.016 0.000 0.874 79 T HN -0.624 7.608 8.240 -0.014 0.000 0.466 80 S N 1.907 117.529 115.700 -0.131 0.000 2.368 80 S HA -0.331 4.089 4.470 -0.082 0.000 0.225 80 S C 1.956 176.453 174.600 -0.172 0.000 1.030 80 S CA 2.814 60.927 58.200 -0.145 0.000 0.999 80 S CB -0.050 63.042 63.200 -0.181 0.000 0.844 80 S HN -0.133 7.989 8.310 -0.137 0.106 0.459 81 A N -0.137 122.518 122.820 -0.274 0.000 2.019 81 A HA -0.216 3.990 4.320 -0.190 0.000 0.219 81 A C 1.312 178.845 177.584 -0.085 0.000 1.164 81 A CA 2.693 54.604 52.037 -0.210 0.000 0.644 81 A CB -0.782 18.055 19.000 -0.271 0.000 0.805 81 A HN -0.428 7.492 8.150 -0.383 0.000 0.449 82 A N -2.466 120.313 122.820 -0.069 0.000 1.933 82 A HA -0.250 4.071 4.320 0.001 0.000 0.218 82 A C 2.195 179.788 177.584 0.014 0.000 1.175 82 A CA 3.097 55.124 52.037 -0.015 0.000 0.628 82 A CB -0.745 18.244 19.000 -0.019 0.000 0.814 82 A HN -0.447 7.499 8.150 -0.097 0.145 0.444 83 K N -1.300 119.097 120.400 -0.005 0.000 2.057 83 K HA -0.264 4.069 4.320 0.021 0.000 0.207 83 K C 2.369 178.988 176.600 0.032 0.000 1.049 83 K CA 2.552 58.845 56.287 0.011 0.000 0.931 83 K CB -0.533 31.962 32.500 -0.008 0.000 0.714 83 K HN -0.639 7.484 8.250 -0.031 0.108 0.440 84 L N -1.489 119.752 121.223 0.030 0.000 2.046 84 L HA -0.372 3.998 4.340 0.049 0.000 0.208 84 L C 2.058 179.044 176.870 0.194 0.000 1.077 84 L CA 3.306 58.193 54.840 0.079 0.000 0.747 84 L CB -0.414 41.684 42.059 0.066 0.000 0.896 84 L HN -0.684 7.545 8.230 -0.001 0.000 0.432 85 K N -1.831 118.673 120.400 0.175 0.000 2.097 85 K HA -0.381 4.131 4.320 0.320 0.000 0.206 85 K C 2.369 179.169 176.600 0.332 0.000 1.049 85 K CA 3.217 59.665 56.287 0.268 0.000 0.933 85 K CB -0.401 32.216 32.500 0.194 0.000 0.717 85 K HN -0.273 8.036 8.250 0.098 0.000 0.442 86 R N -1.603 119.021 120.500 0.206 0.000 2.127 86 R HA -0.347 4.143 4.340 0.251 0.000 0.238 86 R C 1.087 177.459 176.300 0.120 0.000 1.134 86 R CA 3.079 59.288 56.100 0.181 0.000 0.975 86 R CB -0.122 30.238 30.300 0.101 0.000 0.865 86 R HN -0.179 8.076 8.270 0.144 0.101 0.447 87 K N -3.012 117.410 120.400 0.036 0.000 2.057 87 K HA -0.265 4.003 4.320 -0.088 0.000 0.207 87 K C 1.861 178.294 176.600 -0.277 0.000 1.049 87 K CA 2.553 58.762 56.287 -0.130 0.000 0.931 87 K CB -0.450 31.906 32.500 -0.240 0.000 0.714 87 K HN -0.802 7.369 8.250 0.069 0.121 0.440 88 Y N -3.595 116.565 120.300 -0.232 0.000 2.200 88 Y HA -0.239 4.030 4.550 -0.468 0.000 0.290 88 Y C 0.777 176.207 175.900 -0.783 0.000 1.137 88 Y CA 1.279 59.079 58.100 -0.501 0.000 1.163 88 Y CB 0.192 38.314 38.460 -0.562 0.000 0.988 88 Y HN -0.899 7.362 8.280 0.106 0.083 0.518 89 W N -2.406 118.762 121.300 -0.220 0.000 2.116 89 W HA -0.060 4.160 4.660 -0.734 0.000 0.374 89 W C -1.613 174.732 176.519 -0.291 0.000 1.445 89 W CA 0.220 57.331 57.345 -0.389 0.000 1.582 89 W CB 1.289 30.685 29.460 -0.105 0.000 1.263 89 W HN -0.499 7.657 8.180 0.083 0.074 0.683 90 W N -5.786 115.723 121.300 0.349 0.000 1.982 90 W HA 0.294 5.038 4.660 0.140 0.000 0.299 90 W C -0.402 176.202 176.519 0.141 0.000 1.011 90 W CA -3.071 54.380 57.345 0.177 0.000 1.324 90 W CB -1.277 28.253 29.460 0.115 0.000 1.372 90 W HN -0.039 8.537 8.180 0.661 0.000 0.323 91 K N 2.689 123.305 120.400 0.359 0.000 2.432 91 K HA -0.256 4.194 4.320 0.216 0.000 0.196 91 K C 0.772 177.454 176.600 0.137 0.000 1.038 91 K CA 2.363 58.774 56.287 0.208 0.000 0.986 91 K CB -0.405 32.166 32.500 0.119 0.000 0.782 91 K HN 0.173 8.609 8.250 0.310 0.000 0.485 92 N N -0.568 118.222 118.700 0.151 0.000 2.166 92 N HA -0.272 4.509 4.740 0.069 0.000 0.186 92 N C 1.363 176.906 175.510 0.054 0.000 1.019 92 N CA 2.356 55.460 53.050 0.091 0.000 0.856 92 N CB -1.510 37.034 38.487 0.097 0.000 0.993 92 N HN -0.025 8.422 8.380 0.210 0.058 0.426 93 L N -0.185 121.065 121.223 0.045 0.000 2.046 93 L HA -0.326 3.994 4.340 -0.032 0.000 0.208 93 L C 1.903 178.758 176.870 -0.026 0.000 1.077 93 L CA 2.952 57.773 54.840 -0.032 0.000 0.747 93 L CB -0.512 41.459 42.059 -0.146 0.000 0.896 93 L HN -0.672 7.607 8.230 0.097 0.009 0.432 94 K N -1.258 119.143 120.400 0.002 0.000 2.097 94 K HA -0.361 3.951 4.320 -0.014 0.000 0.206 94 K C 2.682 179.284 176.600 0.004 0.000 1.049 94 K CA 3.069 59.358 56.287 0.003 0.000 0.933 94 K CB -0.393 32.123 32.500 0.027 0.000 0.717 94 K HN -0.485 7.785 8.250 0.034 0.000 0.442 95 M N -1.793 117.815 119.600 0.014 0.000 2.159 95 M HA -0.245 4.239 4.480 0.007 0.000 0.263 95 M C 2.532 178.833 176.300 0.002 0.000 1.063 95 M CA 2.407 57.713 55.300 0.010 0.000 1.110 95 M CB -0.700 31.910 32.600 0.017 0.000 1.374 95 M HN -0.557 7.651 8.290 0.026 0.097 0.411 96 M N 0.657 120.256 119.600 -0.002 0.000 2.193 96 M HA -0.201 4.275 4.480 -0.006 0.000 0.265 96 M C 2.027 178.319 176.300 -0.015 0.000 1.071 96 M CA 2.778 58.072 55.300 -0.009 0.000 1.140 96 M CB -0.392 32.200 32.600 -0.013 0.000 1.369 96 M HN -0.565 7.611 8.290 -0.001 0.113 0.423 97 I N -0.007 120.551 120.570 -0.020 0.000 2.179 97 I HA -0.539 3.616 4.170 -0.025 0.000 0.242 97 I C 1.983 178.091 176.117 -0.015 0.000 1.088 97 I CA 4.516 65.803 61.300 -0.023 0.000 1.357 97 I CB -0.096 37.886 38.000 -0.030 0.000 1.051 97 I HN 0.116 8.313 8.210 -0.022 0.000 0.409 98 I N -0.607 119.956 120.570 -0.011 0.000 2.353 98 I HA -0.403 3.763 4.170 -0.008 0.000 0.248 98 I C 1.226 177.339 176.117 -0.007 0.000 1.119 98 I CA 3.374 64.670 61.300 -0.007 0.000 1.417 98 I CB 0.337 38.335 38.000 -0.005 0.000 1.078 98 I HN -0.136 8.068 8.210 -0.010 0.000 0.421 99 L N 0.359 121.578 121.223 -0.006 0.000 2.046 99 L HA -0.284 4.053 4.340 -0.005 0.000 0.208 99 L C 1.202 178.068 176.870 -0.007 0.000 1.077 99 L CA 2.863 57.700 54.840 -0.006 0.000 0.747 99 L CB -0.630 41.426 42.059 -0.004 0.000 0.896 99 L HN -0.339 7.888 8.230 -0.006 0.000 0.432 100 G N -2.520 106.275 108.800 -0.009 0.000 2.422 100 G HA2 -0.348 3.607 3.960 -0.009 0.000 0.218 100 G HA3 -0.348 3.606 3.960 -0.011 0.000 0.218 100 G C 1.168 176.063 174.900 -0.008 0.000 1.146 100 G CA 2.194 47.288 45.100 -0.009 0.000 0.769 100 G HN -0.034 8.250 8.290 -0.010 0.000 0.547 101 V N 3.117 123.027 119.914 -0.007 0.000 2.295 101 V HA -0.583 3.533 4.120 -0.005 0.000 0.246 101 V C 1.724 177.816 176.094 -0.004 0.000 1.049 101 V CA 3.940 66.237 62.300 -0.006 0.000 1.024 101 V CB -0.005 31.814 31.823 -0.006 0.000 0.648 101 V HN -0.828 7.253 8.190 -0.008 0.104 0.447 102 I N -0.519 120.049 120.570 -0.005 0.000 2.179 102 I HA -0.530 3.638 4.170 -0.003 0.000 0.242 102 I C 1.812 177.926 176.117 -0.004 0.000 1.088 102 I CA 4.073 65.371 61.300 -0.004 0.000 1.357 102 I CB -0.250 37.747 38.000 -0.005 0.000 1.051 102 I HN -0.700 7.507 8.210 -0.005 0.000 0.409 103 C N -0.988 118.309 119.300 -0.005 0.000 2.425 103 C HA -0.403 4.053 4.460 -0.006 0.000 0.277 103 C C 1.897 176.885 174.990 -0.004 0.000 1.280 103 C CA 4.002 63.017 59.018 -0.005 0.000 1.744 103 C CB -1.695 26.041 27.740 -0.007 0.000 1.989 103 C HN -0.148 8.079 8.230 -0.005 0.000 0.491 104 A N 0.632 123.450 122.820 -0.003 0.000 1.940 104 A HA -0.285 4.034 4.320 -0.001 0.000 0.219 104 A C 1.942 179.528 177.584 0.003 0.000 1.176 104 A CA 3.155 55.191 52.037 -0.001 0.000 0.631 104 A CB -1.063 17.937 19.000 -0.002 0.000 0.814 104 A HN 0.192 8.140 8.150 -0.004 0.199 0.446 105 I N -1.379 119.193 120.570 0.003 0.000 2.226 105 I HA -0.560 3.615 4.170 0.008 0.000 0.245 105 I C 1.794 177.916 176.117 0.008 0.000 1.100 105 I CA 4.163 65.466 61.300 0.006 0.000 1.374 105 I CB -0.081 37.921 38.000 0.003 0.000 1.057 105 I HN -0.674 7.429 8.210 0.000 0.108 0.413 106 I N -0.483 120.089 120.570 0.003 0.000 2.226 106 I HA -0.561 3.610 4.170 0.000 0.000 0.245 106 I C 1.784 177.906 176.117 0.009 0.000 1.100 106 I CA 4.361 65.662 61.300 0.001 0.000 1.374 106 I CB -0.278 37.719 38.000 -0.005 0.000 1.057 106 I HN -0.826 7.307 8.210 -0.000 0.077 0.413 107 L N -0.983 120.244 121.223 0.008 0.000 2.046 107 L HA -0.425 3.920 4.340 0.009 0.000 0.208 107 L C 2.253 179.138 176.870 0.026 0.000 1.077 107 L CA 3.457 58.304 54.840 0.011 0.000 0.747 107 L CB -0.456 41.605 42.059 0.003 0.000 0.896 107 L HN -0.364 7.868 8.230 0.004 0.000 0.432 108 I N -0.779 119.806 120.570 0.026 0.000 2.226 108 I HA -0.570 3.622 4.170 0.037 0.000 0.245 108 I C 1.936 178.086 176.117 0.056 0.000 1.100 108 I CA 4.434 65.756 61.300 0.036 0.000 1.374 108 I CB -0.154 37.863 38.000 0.027 0.000 1.057 108 I HN -0.389 7.832 8.210 0.018 0.000 0.413 109 I N -0.025 120.576 120.570 0.051 0.000 2.226 109 I HA -0.579 3.639 4.170 0.079 0.000 0.245 109 I C 1.924 178.113 176.117 0.120 0.000 1.100 109 I CA 4.661 66.003 61.300 0.070 0.000 1.374 109 I CB -0.165 37.855 38.000 0.034 0.000 1.057 109 I HN -0.352 7.879 8.210 0.035 0.000 0.413 110 I N -0.031 120.597 120.570 0.097 0.000 2.226 110 I HA -0.549 3.732 4.170 0.184 0.000 0.245 110 I C 2.053 178.293 176.117 0.205 0.000 1.100 110 I CA 4.563 65.950 61.300 0.145 0.000 1.374 110 I CB -0.201 37.843 38.000 0.072 0.000 1.057 110 I HN -0.114 8.131 8.210 0.060 0.000 0.413 111 I N -0.413 120.238 120.570 0.134 0.000 2.226 111 I HA -0.424 3.834 4.170 0.146 0.000 0.245 111 I C 2.370 178.594 176.117 0.178 0.000 1.100 111 I CA 3.739 65.123 61.300 0.139 0.000 1.374 111 I CB -1.190 36.857 38.000 0.077 0.000 1.057 111 I HN 0.002 8.268 8.210 0.092 0.000 0.413 112 V N 1.585 121.586 119.914 0.146 0.000 2.358 112 V HA -0.382 3.791 4.120 0.089 0.000 0.246 112 V C 2.610 178.785 176.094 0.136 0.000 1.047 112 V CA 4.169 66.541 62.300 0.119 0.000 1.035 112 V CB -0.534 31.347 31.823 0.097 0.000 0.658 112 V HN 0.245 8.513 8.190 0.129 0.000 0.452 113 Y N 1.332 121.678 120.300 0.077 0.000 2.181 113 Y HA -0.402 4.168 4.550 0.034 0.000 0.288 113 Y C 1.541 177.490 175.900 0.083 0.000 1.146 113 Y CA 3.940 62.080 58.100 0.067 0.000 1.164 113 Y CB 0.057 38.559 38.460 0.070 0.000 0.982 113 Y HN -0.013 8.339 8.280 0.306 0.112 0.515 114 F N 0.321 120.273 119.950 0.003 0.000 2.134 114 F HA -0.409 4.032 4.527 -0.143 0.000 0.299 114 F C 1.549 177.272 175.800 -0.128 0.000 1.097 114 F CA 2.971 60.926 58.000 -0.075 0.000 1.264 114 F CB 0.403 39.421 39.000 0.031 0.000 1.001 114 F HN 0.058 8.615 8.300 0.429 0.000 0.479 115 S N -4.081 111.602 115.700 -0.029 0.000 2.528 115 S HA -0.089 4.239 4.470 -0.236 0.000 0.219 115 S C 0.337 174.840 174.600 -0.162 0.000 0.985 115 S CA 0.850 58.983 58.200 -0.110 0.000 0.914 115 S CB 0.981 64.208 63.200 0.044 0.000 0.776 115 S HN -0.484 7.921 8.310 0.158 0.000 0.526 116 T N 0.000 114.448 114.554 -0.176 0.000 3.816 116 T HA 0.000 4.311 4.350 -0.129 -0.038 0.228 116 T CA 0.000 62.001 62.100 -0.166 0.000 1.349 116 T CB 0.000 68.713 68.868 -0.259 0.000 0.612 116 T HN 0.000 7.887 8.240 -0.162 0.256 0.658