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 1zyi_1_A DATA FIRST_RESID 27 DATA SEQUENCE QQQPETEAVL NGKGLGTGTL YIAESRLSWL DGSGLGFSLE YPTISLHAVS DATA SEQUENCE RDLNAYPREH LYVMVNAKFG EESKESVAEE EDSDDDVEPI AEFRFVPSDK DATA SEQUENCE SALEAMFTAM CECQAL 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 27 Q HA 0.000 4.347 4.340 0.011 0.000 0.214 27 Q C 0.000 176.021 176.000 0.034 0.000 1.003 27 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 27 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 28 Q N 1.166 120.983 119.800 0.028 0.000 2.451 28 Q HA 0.271 4.666 4.340 0.091 0.000 0.281 28 Q C -1.068 174.944 176.000 0.020 0.000 1.099 28 Q CA -1.178 54.656 55.803 0.052 0.000 0.806 28 Q CB 2.933 31.694 28.738 0.038 0.000 1.419 28 Q HN 0.086 8.362 8.270 0.011 0.000 0.427 29 Q N 0.329 120.140 119.800 0.019 0.000 2.256 29 Q HA 0.440 4.767 4.340 -0.021 0.000 0.257 29 Q C -1.298 174.677 176.000 -0.043 0.000 0.936 29 Q CA -2.698 53.093 55.803 -0.020 0.000 0.903 29 Q CB 0.411 29.135 28.738 -0.023 0.000 1.263 29 Q HN 0.522 8.714 8.270 0.049 0.107 0.440 30 P HA 0.017 4.404 4.420 -0.055 0.000 0.204 30 P C -1.300 175.957 177.300 -0.072 0.000 1.215 30 P CA 0.681 63.748 63.100 -0.055 0.000 0.908 30 P CB 0.658 32.331 31.700 -0.044 0.000 0.738 31 E N -1.308 118.856 120.200 -0.060 0.000 2.145 31 E HA 0.348 4.650 4.350 -0.080 0.000 0.270 31 E C -1.353 175.218 176.600 -0.049 0.000 0.906 31 E CA -0.758 55.606 56.400 -0.060 0.000 0.761 31 E CB 1.657 31.335 29.700 -0.038 0.000 1.116 31 E HN -0.120 8.211 8.360 -0.049 0.000 0.408 32 T N 6.070 120.589 114.554 -0.059 0.000 2.942 32 T HA 0.374 4.799 4.350 0.000 -0.076 0.327 32 T C -2.386 172.338 174.700 0.039 0.000 1.360 32 T CA -0.177 61.916 62.100 -0.011 0.000 1.055 32 T CB 3.446 72.315 68.868 0.003 0.000 1.261 32 T HN 0.551 8.732 8.240 -0.099 0.000 0.485 33 E N 1.628 121.845 120.200 0.029 0.000 2.202 33 E HA 0.310 4.770 4.350 0.184 0.000 0.272 33 E C -2.668 173.775 176.600 -0.260 0.000 0.951 33 E CA -2.155 54.258 56.400 0.022 0.000 0.813 33 E CB 2.395 32.079 29.700 -0.026 0.000 1.151 33 E HN 0.423 8.784 8.360 0.001 0.000 0.398 34 A N 2.105 124.612 122.820 -0.520 0.000 2.318 34 A HA 0.457 3.496 4.320 -2.135 0.000 0.324 34 A C -1.221 175.884 177.584 -0.799 0.000 1.170 34 A CA -1.483 49.664 52.037 -1.483 0.000 0.810 34 A CB 2.375 19.956 19.000 -2.364 0.000 1.198 34 A HN 0.592 8.456 8.150 -0.241 0.141 0.484 35 V N 3.106 122.648 119.914 -0.619 0.000 2.540 35 V HA 0.210 4.153 4.120 -0.274 0.013 0.302 35 V C -1.952 173.963 176.094 -0.299 0.000 1.035 35 V CA -0.794 61.310 62.300 -0.326 0.000 0.873 35 V CB 3.141 34.822 31.823 -0.236 0.000 0.992 35 V HN 0.690 8.450 8.190 -0.716 0.000 0.428 36 L N 7.155 128.278 121.223 -0.166 0.000 2.356 36 L HA 0.379 4.659 4.340 -0.099 0.000 0.277 36 L C -1.035 175.858 176.870 0.038 0.000 0.996 36 L CA -0.989 53.823 54.840 -0.048 0.000 0.822 36 L CB 3.217 45.296 42.059 0.033 0.000 1.256 36 L HN -0.299 7.924 8.230 -0.137 -0.076 0.413 37 N N -0.512 118.253 118.700 0.108 0.000 2.713 37 N HA -0.352 4.351 4.740 0.120 0.109 0.251 37 N C 0.192 175.737 175.510 0.058 0.000 1.117 37 N CA 1.860 54.969 53.050 0.098 0.000 0.770 37 N CB -0.836 37.713 38.487 0.102 0.000 1.137 37 N HN 0.947 9.464 8.380 0.191 -0.023 0.566 38 G N -2.504 106.318 108.800 0.036 0.000 3.031 38 G HA2 -0.355 3.803 3.960 0.055 0.000 0.198 38 G HA3 -0.355 3.625 3.960 0.034 0.000 0.198 38 G C -1.396 173.512 174.900 0.014 0.000 1.242 38 G CA -0.148 44.973 45.100 0.035 0.000 0.878 38 G HN 0.299 8.551 8.290 0.017 0.048 0.493 39 K N 5.436 125.837 120.400 0.001 0.000 2.253 39 K HA 0.194 4.508 4.320 -0.011 0.000 0.277 39 K C -0.528 176.048 176.600 -0.040 0.000 1.053 39 K CA -1.537 54.741 56.287 -0.014 0.000 0.892 39 K CB 0.590 33.084 32.500 -0.011 0.000 1.102 39 K HN -0.351 7.904 8.250 0.008 0.000 0.469 40 G N 4.048 112.814 108.800 -0.055 0.000 2.372 40 G HA2 0.004 3.886 3.960 -0.129 0.000 0.286 40 G HA3 0.004 3.901 3.960 -0.105 0.000 0.286 40 G C -1.620 173.209 174.900 -0.118 0.000 1.153 40 G CA -0.267 44.770 45.100 -0.104 0.000 0.985 40 G HN 0.269 8.536 8.290 -0.039 0.000 0.429 41 L N 4.634 125.767 121.223 -0.151 0.000 2.342 41 L HA 0.299 4.558 4.340 -0.135 0.000 0.276 41 L C -1.353 175.356 176.870 -0.269 0.000 0.997 41 L CA -0.623 54.119 54.840 -0.163 0.000 0.838 41 L CB 1.748 43.732 42.059 -0.125 0.000 1.224 41 L HN -0.341 7.875 8.230 -0.160 -0.083 0.416 42 G N 5.682 114.321 108.800 -0.267 0.000 2.177 42 G HA2 -0.085 3.699 3.960 -0.293 0.000 0.202 42 G HA3 -0.085 3.427 3.960 -0.814 -0.040 0.202 42 G C -2.149 172.688 174.900 -0.104 0.000 1.581 42 G CA 0.446 45.301 45.100 -0.407 0.000 0.983 42 G HN -0.121 8.062 8.290 -0.177 0.000 0.689 43 T N 6.429 121.135 114.554 0.254 0.000 3.050 43 T HA 0.222 4.729 4.350 0.261 0.000 0.310 43 T C -1.430 173.468 174.700 0.329 0.000 0.978 43 T CA 0.100 62.371 62.100 0.286 0.000 1.013 43 T CB 2.238 71.163 68.868 0.096 0.000 1.000 43 T HN 0.045 8.478 8.240 0.322 0.000 0.447 44 G N 5.716 114.607 108.800 0.151 0.000 2.600 44 G HA2 0.126 4.024 3.960 -0.104 0.000 0.103 44 G HA3 0.126 4.129 3.960 -0.249 -0.192 0.103 44 G C -2.801 171.769 174.900 -0.550 0.000 1.090 44 G CA 1.175 46.138 45.100 -0.230 0.000 1.090 44 G HN 0.184 8.607 8.290 0.222 0.000 0.500 45 T N 0.440 114.535 114.554 -0.766 0.000 2.887 45 T HA 0.411 4.486 4.350 -0.458 0.000 0.288 45 T C -1.676 172.420 174.700 -1.007 0.000 1.021 45 T CA -1.990 59.748 62.100 -0.603 0.000 1.000 45 T CB 2.833 71.582 68.868 -0.200 0.000 1.034 45 T HN -0.334 7.492 8.240 -0.691 0.000 0.467 46 L N 4.786 125.610 121.223 -0.665 0.000 2.325 46 L HA 0.514 4.198 4.340 -1.093 0.000 0.281 46 L C -2.244 174.528 176.870 -0.164 0.000 1.004 46 L CA -1.025 53.443 54.840 -0.620 0.000 0.823 46 L CB 2.313 44.288 42.059 -0.139 0.000 1.236 46 L HN 0.446 8.453 8.230 -0.371 0.000 0.415 47 Y N 2.955 123.182 120.300 -0.121 0.000 2.328 47 Y HA 0.354 4.867 4.550 -0.061 0.000 0.337 47 Y C -1.417 174.473 175.900 -0.016 0.000 0.966 47 Y CA -3.379 54.685 58.100 -0.060 0.000 1.136 47 Y CB 0.459 38.882 38.460 -0.062 0.000 1.170 47 Y HN 0.891 8.505 8.280 -1.110 0.000 0.470 48 I N 3.837 124.451 120.570 0.073 0.000 2.352 48 I HA -0.041 4.116 4.170 -0.021 0.000 0.290 48 I C -1.303 174.839 176.117 0.042 0.000 1.036 48 I CA -0.086 61.224 61.300 0.017 0.000 1.336 48 I CB 0.433 38.432 38.000 -0.002 0.000 1.407 48 I HN -0.280 7.979 8.210 0.082 0.000 0.497 49 A N 6.914 129.753 122.820 0.032 0.000 2.330 49 A HA 0.398 4.753 4.320 0.059 0.000 0.327 49 A C 0.106 177.718 177.584 0.048 0.000 1.155 49 A CA -1.819 50.250 52.037 0.053 0.000 0.803 49 A CB 1.707 20.752 19.000 0.074 0.000 1.208 49 A HN 0.114 8.265 8.150 0.003 0.000 0.477 50 E N 3.513 123.745 120.200 0.053 0.000 2.219 50 E HA -0.381 4.015 4.350 0.076 0.000 0.198 50 E C 0.611 177.272 176.600 0.102 0.000 0.998 50 E CA 2.390 58.833 56.400 0.071 0.000 0.818 50 E CB -0.037 29.694 29.700 0.052 0.000 0.741 50 E HN 0.619 9.007 8.360 0.047 0.000 0.477 51 S N -4.597 111.153 115.700 0.082 0.000 2.458 51 S HA -0.072 4.442 4.470 0.074 0.000 0.223 51 S C -0.216 174.454 174.600 0.115 0.000 1.019 51 S CA 0.634 58.883 58.200 0.082 0.000 0.937 51 S CB 1.066 64.299 63.200 0.054 0.000 0.788 51 S HN -0.212 8.103 8.310 0.067 0.035 0.511 52 R N -3.800 116.764 120.500 0.106 0.000 2.855 52 R HA 0.318 4.774 4.340 0.193 0.000 0.274 52 R C -2.885 173.424 176.300 0.014 0.000 0.997 52 R CA -0.822 55.337 56.100 0.099 0.000 0.856 52 R CB 0.994 31.334 30.300 0.066 0.000 1.378 52 R HN -0.740 7.469 8.270 0.081 0.111 0.462 53 L N -0.224 120.975 121.223 -0.039 0.000 2.296 53 L HA 0.375 4.670 4.340 -0.075 0.000 0.286 53 L C -2.145 174.653 176.870 -0.120 0.000 1.023 53 L CA -0.748 54.038 54.840 -0.088 0.000 0.812 53 L CB 3.326 45.307 42.059 -0.129 0.000 1.223 53 L HN -0.041 8.173 8.230 -0.026 0.000 0.421 54 S N 5.309 120.894 115.700 -0.191 0.000 2.478 54 S HA 0.526 4.854 4.470 -0.235 0.000 0.312 54 S C -2.309 171.788 174.600 -0.838 0.000 1.094 54 S CA -0.428 57.558 58.200 -0.357 0.000 1.081 54 S CB 1.615 64.755 63.200 -0.101 0.000 1.007 54 S HN 0.251 8.459 8.310 -0.170 0.000 0.475 55 W N 7.071 127.927 121.300 -0.740 0.000 2.666 55 W HA 0.416 4.802 4.660 -0.651 -0.116 0.334 55 W C -2.597 173.850 176.519 -0.120 0.000 1.051 55 W CA -0.765 56.258 57.345 -0.536 0.000 1.224 55 W CB 4.409 33.647 29.460 -0.370 0.000 1.405 55 W HN 0.978 8.853 8.180 -0.339 0.101 0.513 56 L N 4.074 125.290 121.223 -0.013 0.000 2.296 56 L HA 0.448 5.053 4.340 0.441 0.000 0.286 56 L C -2.475 174.627 176.870 0.388 0.000 1.023 56 L CA -1.548 53.466 54.840 0.289 0.000 0.812 56 L CB 2.764 44.956 42.059 0.221 0.000 1.223 56 L HN 0.817 8.642 8.230 -0.676 0.000 0.421 57 D N 6.209 126.905 120.400 0.494 0.000 2.308 57 D HA 0.161 5.218 4.640 0.694 0.000 0.251 57 D C 1.107 177.527 176.300 0.200 0.000 1.127 57 D CA -0.011 54.226 54.000 0.396 0.000 0.876 57 D CB 2.682 43.549 40.800 0.111 0.000 1.176 57 D HN 0.593 9.131 8.370 0.452 0.103 0.446 58 G N 4.703 113.615 108.800 0.187 0.000 2.516 58 G HA2 -0.292 3.706 3.960 0.063 0.000 0.221 58 G HA3 -0.292 3.774 3.960 0.083 -0.056 0.221 58 G C 0.516 175.447 174.900 0.053 0.000 1.107 58 G CA 1.689 46.842 45.100 0.088 0.000 0.747 58 G HN 0.335 8.798 8.290 0.289 0.000 0.567 59 S N 0.514 116.241 115.700 0.045 0.000 2.671 59 S HA -0.005 4.474 4.470 0.015 0.000 0.220 59 S C 0.421 175.036 174.600 0.026 0.000 0.951 59 S CA -0.408 57.804 58.200 0.020 0.000 0.932 59 S CB 0.249 63.447 63.200 -0.002 0.000 0.777 59 S HN -0.634 7.881 8.310 0.055 -0.172 0.508 60 G N 0.450 109.275 108.800 0.042 0.000 2.149 60 G HA2 -0.374 3.613 3.960 0.046 0.000 0.235 60 G HA3 -0.374 3.604 3.960 0.031 0.000 0.235 60 G C -1.405 173.529 174.900 0.057 0.000 1.018 60 G CA 0.237 45.363 45.100 0.043 0.000 0.728 60 G HN -0.341 7.888 8.290 0.054 0.093 0.508 61 L N 0.241 121.510 121.223 0.076 0.000 2.376 61 L HA 0.250 4.641 4.340 0.087 0.000 0.275 61 L C -1.055 175.925 176.870 0.183 0.000 0.987 61 L CA -1.007 53.888 54.840 0.091 0.000 0.828 61 L CB 1.833 43.910 42.059 0.029 0.000 1.249 61 L HN -0.769 7.486 8.230 0.082 0.024 0.409 62 G N 2.081 111.015 108.800 0.224 0.000 2.348 62 G HA2 0.563 4.781 3.960 0.431 0.000 0.312 62 G HA3 0.563 4.704 3.960 0.302 0.000 0.312 62 G C -1.658 173.505 174.900 0.439 0.000 1.126 62 G CA -0.456 44.853 45.100 0.349 0.000 0.865 62 G HN 0.152 8.545 8.290 0.172 0.000 0.474 63 F N 1.858 121.915 119.950 0.177 0.000 2.608 63 F HA 0.468 5.064 4.527 0.116 0.000 0.309 63 F C -2.711 173.171 175.800 0.136 0.000 1.103 63 F CA -2.812 55.271 58.000 0.138 0.000 0.954 63 F CB 2.859 41.929 39.000 0.118 0.000 1.267 63 F HN 0.854 9.498 8.300 0.745 0.104 0.444 64 S N 1.667 117.286 115.700 -0.134 0.000 2.566 64 S HA 0.307 4.611 4.470 -0.355 -0.048 0.298 64 S C -1.583 172.890 174.600 -0.211 0.000 1.083 64 S CA -1.118 56.942 58.200 -0.233 0.000 0.978 64 S CB 2.987 66.152 63.200 -0.059 0.000 1.073 64 S HN -0.036 8.299 8.310 0.042 0.000 0.491 65 L N 0.842 121.944 121.223 -0.203 0.000 2.354 65 L HA 0.331 4.625 4.340 -0.078 0.000 0.269 65 L C -0.819 176.020 176.870 -0.051 0.000 1.005 65 L CA -0.711 54.057 54.840 -0.119 0.000 0.819 65 L CB 3.226 45.191 42.059 -0.157 0.000 1.311 65 L HN 0.845 8.850 8.230 -0.212 0.097 0.423 66 E N 3.089 123.283 120.200 -0.010 0.000 1.881 66 E HA -0.159 4.223 4.350 0.054 0.000 0.264 66 E C -0.911 175.758 176.600 0.115 0.000 1.243 66 E CA 0.344 56.770 56.400 0.042 0.000 0.965 66 E CB -1.095 28.619 29.700 0.023 0.000 1.055 66 E HN 0.329 8.681 8.360 -0.013 0.000 0.412 67 Y N 0.905 121.155 120.300 -0.083 0.000 2.523 67 Y HA -0.285 4.212 4.550 -0.089 0.000 0.023 67 Y C -2.046 173.764 175.900 -0.151 0.000 1.717 67 Y CA 0.418 58.458 58.100 -0.100 0.000 1.407 67 Y CB 0.299 38.707 38.460 -0.086 0.000 2.054 67 Y HN -0.556 7.799 8.280 0.125 0.000 0.257 68 P HA 0.114 4.296 4.420 -0.397 0.000 0.274 68 P C -1.088 176.013 177.300 -0.333 0.000 1.231 68 P CA -0.777 62.086 63.100 -0.395 0.000 0.790 68 P CB 0.480 31.903 31.700 -0.462 0.000 0.951 69 T N 0.490 114.762 114.554 -0.470 0.000 4.219 69 T HA -0.066 4.173 4.350 -0.184 0.000 0.263 69 T C -0.788 173.718 174.700 -0.323 0.000 1.217 69 T CA -0.541 61.357 62.100 -0.337 0.000 1.145 69 T CB -1.495 67.145 68.868 -0.380 0.000 1.298 69 T HN 0.072 7.897 8.240 -0.693 0.000 0.999 70 I N 5.099 125.541 120.570 -0.212 0.000 2.471 70 I HA -0.109 3.961 4.170 -0.167 0.000 0.294 70 I C -0.712 175.391 176.117 -0.024 0.000 1.123 70 I CA -0.371 60.849 61.300 -0.134 0.000 1.336 70 I CB -2.283 35.641 38.000 -0.128 0.000 1.430 70 I HN 0.207 8.271 8.210 -0.164 0.048 0.533 71 S N 8.310 124.015 115.700 0.008 0.000 3.597 71 S HA 0.311 4.803 4.470 0.038 0.000 0.206 71 S C -0.884 173.761 174.600 0.075 0.000 0.948 71 S CA 0.323 58.545 58.200 0.036 0.000 0.863 71 S CB 1.334 64.532 63.200 -0.002 0.000 1.015 71 S HN 0.078 8.380 8.310 -0.014 0.000 0.616 72 L N 3.331 124.587 121.223 0.056 0.000 2.356 72 L HA 0.380 4.676 4.340 -0.074 0.000 0.264 72 L C -2.267 174.628 176.870 0.041 0.000 1.029 72 L CA -0.650 54.193 54.840 0.004 0.000 0.897 72 L CB 1.236 43.309 42.059 0.023 0.000 1.256 72 L HN -0.332 7.926 8.230 0.047 0.000 0.444 73 H N 4.122 123.213 119.070 0.035 0.000 2.459 73 H HA 0.761 5.607 4.556 0.119 -0.219 0.332 73 H C -1.460 173.904 175.328 0.060 0.000 1.094 73 H CA -2.608 53.478 56.048 0.064 0.000 1.224 73 H CB 1.361 31.131 29.762 0.013 0.000 1.449 73 H HN 0.016 8.044 8.280 -0.419 0.000 0.484 74 A N 5.891 128.812 122.820 0.169 0.000 2.271 74 A HA 0.390 4.699 4.320 -0.019 0.000 0.317 74 A C -2.112 175.526 177.584 0.091 0.000 1.245 74 A CA -1.065 51.029 52.037 0.096 0.000 0.857 74 A CB 0.953 20.049 19.000 0.160 0.000 1.175 74 A HN 1.171 9.375 8.150 0.297 0.125 0.512 75 V N -0.977 118.887 119.914 -0.084 0.000 2.962 75 V HA 0.592 4.611 4.120 -0.168 0.000 0.313 75 V C -0.886 175.013 176.094 -0.324 0.000 1.099 75 V CA -2.717 59.376 62.300 -0.346 0.000 0.971 75 V CB 3.729 35.034 31.823 -0.863 0.000 1.028 75 V HN 0.096 8.226 8.190 -0.099 0.000 0.430 76 S N 3.224 118.795 115.700 -0.215 0.000 2.204 76 S HA 0.188 4.621 4.470 -0.062 0.000 0.147 76 S C 0.025 174.740 174.600 0.191 0.000 1.711 76 S CA -0.846 57.333 58.200 -0.035 0.000 1.274 76 S CB 0.582 63.769 63.200 -0.022 0.000 1.257 76 S HN 0.290 8.598 8.310 -0.004 0.000 0.404 77 R N 2.059 122.680 120.500 0.202 0.000 2.096 77 R HA -0.305 4.410 4.340 0.624 0.000 0.235 77 R C -0.983 175.428 176.300 0.184 0.000 1.127 77 R CA 2.463 58.789 56.100 0.377 0.000 0.968 77 R CB 0.103 30.573 30.300 0.283 0.000 0.861 77 R HN -0.106 8.115 8.270 -0.081 0.000 0.440 78 D N -2.231 118.236 120.400 0.113 0.000 2.280 78 D HA -0.004 4.687 4.640 0.085 0.000 0.243 78 D C -0.956 175.400 176.300 0.095 0.000 1.129 78 D CA -0.342 53.710 54.000 0.087 0.000 0.848 78 D CB 0.438 41.274 40.800 0.060 0.000 1.107 78 D HN -0.355 8.056 8.370 0.083 0.008 0.471 79 L N 5.022 126.302 121.223 0.096 0.000 2.290 79 L HA 0.060 4.484 4.340 0.141 0.000 0.284 79 L C -0.265 176.660 176.870 0.091 0.000 1.078 79 L CA 0.369 55.276 54.840 0.112 0.000 0.815 79 L CB 0.235 42.358 42.059 0.107 0.000 1.162 79 L HN 0.355 8.637 8.230 0.085 0.000 0.435 80 N N 3.565 122.325 118.700 0.101 0.000 2.329 80 N HA -0.080 4.694 4.740 0.058 0.000 0.303 80 N C -0.111 175.442 175.510 0.071 0.000 0.752 80 N CA 0.594 53.687 53.050 0.072 0.000 0.890 80 N CB 0.363 38.887 38.487 0.061 0.000 1.999 80 N HN 0.507 8.967 8.380 0.134 0.000 1.182 81 A N 0.429 123.308 122.820 0.098 0.000 1.997 81 A HA 0.029 4.372 4.320 0.038 0.000 0.212 81 A C -0.688 176.952 177.584 0.094 0.000 1.178 81 A CA 1.183 53.269 52.037 0.081 0.000 0.698 81 A CB 0.259 19.318 19.000 0.098 0.000 0.842 81 A HN 0.194 8.416 8.150 0.120 0.000 0.458 82 Y N -0.381 119.960 120.300 0.069 0.000 2.363 82 Y HA 0.370 4.953 4.550 0.054 0.000 0.325 82 Y C -2.020 173.939 175.900 0.099 0.000 0.984 82 Y CA -4.677 53.473 58.100 0.083 0.000 1.248 82 Y CB 1.462 39.996 38.460 0.123 0.000 1.116 82 Y HN -0.411 8.036 8.280 0.277 0.000 0.470 83 P HA 0.169 4.701 4.420 0.187 0.000 0.226 83 P C -1.540 175.933 177.300 0.288 0.000 1.783 83 P CA -0.112 63.115 63.100 0.212 0.000 0.980 83 P CB -1.082 30.678 31.700 0.100 0.000 1.967 84 R N 1.062 121.798 120.500 0.393 0.000 2.710 84 R HA 0.155 4.630 4.340 0.224 0.000 0.270 84 R C -2.360 174.095 176.300 0.259 0.000 1.021 84 R CA -1.880 54.407 56.100 0.312 0.000 0.889 84 R CB 3.013 33.564 30.300 0.418 0.000 1.243 84 R HN -0.156 8.302 8.270 0.436 0.073 0.464 85 E N 3.805 124.112 120.200 0.178 0.000 2.191 85 E HA 0.207 4.572 4.350 0.024 0.000 0.278 85 E C -1.633 175.064 176.600 0.162 0.000 0.972 85 E CA -0.925 55.525 56.400 0.084 0.000 0.804 85 E CB 1.825 31.526 29.700 0.001 0.000 1.110 85 E HN 0.175 8.627 8.360 0.154 0.000 0.394 86 H N -3.345 115.787 119.070 0.104 0.000 3.153 86 H HA 0.268 4.895 4.556 0.119 0.000 0.323 86 H C -2.646 172.845 175.328 0.273 0.000 1.096 86 H CA -0.476 55.655 56.048 0.138 0.000 1.385 86 H CB 1.242 31.038 29.762 0.057 0.000 2.027 86 H HN 0.217 8.345 8.280 -0.253 0.000 0.499 87 L N 4.859 126.287 121.223 0.342 0.000 2.313 87 L HA 0.518 5.247 4.340 0.385 -0.157 0.273 87 L C -2.538 174.591 176.870 0.432 0.000 1.028 87 L CA -1.550 53.531 54.840 0.401 0.000 0.871 87 L CB 1.608 43.911 42.059 0.407 0.000 1.242 87 L HN -0.011 8.408 8.230 0.316 0.000 0.434 88 Y N 7.129 127.618 120.300 0.315 0.000 2.341 88 Y HA 0.046 4.775 4.550 0.299 0.000 0.340 88 Y C -2.082 173.976 175.900 0.264 0.000 0.997 88 Y CA -0.254 58.015 58.100 0.283 0.000 1.149 88 Y CB 2.037 40.631 38.460 0.223 0.000 1.171 88 Y HN 0.234 8.846 8.280 0.553 0.000 0.494 89 V N 3.129 123.202 119.914 0.265 0.000 2.483 89 V HA 0.885 5.406 4.120 0.247 -0.253 0.297 89 V C -1.855 174.328 176.094 0.147 0.000 1.027 89 V CA -2.446 59.980 62.300 0.211 0.000 0.855 89 V CB 2.942 34.812 31.823 0.078 0.000 0.995 89 V HN 0.594 8.915 8.190 0.219 0.000 0.424 90 M N 6.383 126.073 119.600 0.149 0.000 2.294 90 M HA 0.378 4.934 4.480 0.126 0.000 0.335 90 M C -1.846 174.486 176.300 0.053 0.000 1.079 90 M CA -0.538 54.836 55.300 0.122 0.000 0.982 90 M CB 3.226 35.936 32.600 0.184 0.000 1.651 90 M HN 0.872 9.151 8.290 0.168 0.112 0.437 91 V N 2.995 122.927 119.914 0.029 0.000 2.823 91 V HA 0.320 4.446 4.120 0.009 0.000 0.312 91 V C -2.744 173.371 176.094 0.034 0.000 1.072 91 V CA -3.076 59.229 62.300 0.008 0.000 0.937 91 V CB 4.144 35.940 31.823 -0.045 0.000 1.013 91 V HN 0.247 8.465 8.190 0.047 0.000 0.430 92 N N 7.552 126.272 118.700 0.033 0.000 2.419 92 N HA 0.120 4.890 4.740 0.051 0.000 0.264 92 N C -1.174 174.373 175.510 0.062 0.000 1.031 92 N CA -0.490 52.588 53.050 0.046 0.000 0.951 92 N CB 0.170 38.679 38.487 0.036 0.000 1.101 92 N HN 0.384 8.778 8.380 0.024 0.000 0.488 93 A N 4.084 126.964 122.820 0.101 0.000 2.324 93 A HA 0.307 4.690 4.320 0.105 0.000 0.330 93 A C -2.183 175.538 177.584 0.228 0.000 1.165 93 A CA -0.965 51.167 52.037 0.159 0.000 0.813 93 A CB 2.193 21.338 19.000 0.241 0.000 1.197 93 A HN -0.134 8.075 8.150 0.098 0.000 0.484 94 K N 1.803 122.325 120.400 0.203 0.000 2.206 94 K HA 0.190 4.651 4.320 0.235 0.000 0.264 94 K C -0.747 176.037 176.600 0.307 0.000 0.967 94 K CA -0.454 55.969 56.287 0.228 0.000 0.844 94 K CB 1.140 33.702 32.500 0.103 0.000 1.099 94 K HN 0.123 8.448 8.250 0.124 0.000 0.441 95 F N 2.858 122.811 119.950 0.004 0.000 2.425 95 F HA 0.233 4.763 4.527 0.004 0.000 0.331 95 F C 0.471 176.272 175.800 0.003 0.000 1.085 95 F CA -0.045 57.957 58.000 0.004 0.000 1.028 95 F CB 1.163 40.167 39.000 0.005 0.000 1.177 95 F HN 0.248 8.823 8.300 0.458 0.000 0.487 96 G N 1.067 109.908 108.800 0.068 0.000 2.600 96 G HA2 -0.150 3.854 3.960 0.074 0.000 0.072 96 G HA3 -0.150 3.833 3.960 0.039 0.000 0.072 96 G C -1.128 173.770 174.900 -0.003 0.000 1.051 96 G CA 0.381 45.508 45.100 0.046 0.000 1.230 96 G HN -0.385 7.874 8.290 -0.051 0.000 0.547 97 E N 0.126 120.318 120.200 -0.013 0.000 3.871 97 E HA -0.471 3.868 4.350 -0.020 0.000 0.251 97 E C -0.484 176.109 176.600 -0.011 0.000 1.260 97 E CA 2.044 58.430 56.400 -0.023 0.000 2.039 97 E CB -0.473 29.195 29.700 -0.052 0.000 1.794 97 E HN 0.197 8.553 8.360 -0.005 0.000 0.307 98 E N 1.125 121.318 120.200 -0.012 0.000 2.212 98 E HA 0.267 4.618 4.350 0.002 0.000 0.268 98 E C -1.489 175.119 176.600 0.014 0.000 0.902 98 E CA -0.497 55.903 56.400 -0.001 0.000 0.779 98 E CB 1.679 31.375 29.700 -0.007 0.000 1.172 98 E HN -0.059 8.286 8.360 -0.026 0.000 0.409 99 S N 1.897 117.609 115.700 0.019 0.000 2.540 99 S HA 0.172 4.665 4.470 0.039 0.000 0.275 99 S C 0.122 174.736 174.600 0.023 0.000 1.123 99 S CA -0.396 57.822 58.200 0.030 0.000 0.907 99 S CB 0.491 63.712 63.200 0.035 0.000 1.081 99 S HN 0.170 8.489 8.310 0.014 0.000 0.476 100 K N 3.409 123.824 120.400 0.025 0.000 2.567 100 K HA 0.200 4.530 4.320 0.016 0.000 0.199 100 K C 0.604 177.216 176.600 0.019 0.000 1.412 100 K CA 0.626 56.925 56.287 0.019 0.000 1.020 100 K CB -0.214 32.297 32.500 0.017 0.000 1.487 100 K HN 0.300 8.569 8.250 0.032 0.000 0.531 101 E N 0.466 120.680 120.200 0.024 0.000 2.158 101 E HA -0.088 4.272 4.350 0.017 0.000 0.191 101 E C 0.006 176.618 176.600 0.019 0.000 0.982 101 E CA 0.946 57.358 56.400 0.020 0.000 0.823 101 E CB 0.552 30.266 29.700 0.024 0.000 0.766 101 E HN 0.153 8.531 8.360 0.029 0.000 0.468 102 S N -1.309 114.405 115.700 0.024 0.000 2.568 102 S HA 0.137 4.616 4.470 0.016 0.000 0.302 102 S C -1.432 173.180 174.600 0.020 0.000 1.082 102 S CA -0.468 57.744 58.200 0.021 0.000 1.009 102 S CB 2.015 65.230 63.200 0.025 0.000 1.069 102 S HN -0.281 8.046 8.310 0.029 0.000 0.500 103 V N 2.689 122.613 119.914 0.016 0.000 2.539 103 V HA 0.067 4.196 4.120 0.015 0.000 0.292 103 V C 0.085 176.189 176.094 0.017 0.000 1.045 103 V CA -0.845 61.464 62.300 0.015 0.000 0.945 103 V CB 0.927 32.757 31.823 0.011 0.000 0.993 103 V HN 0.101 8.299 8.190 0.014 0.000 0.464 104 A N 6.079 128.909 122.820 0.017 0.000 2.520 104 A HA -0.004 4.330 4.320 0.022 0.000 0.245 104 A C -0.865 176.728 177.584 0.014 0.000 1.072 104 A CA 0.412 52.460 52.037 0.018 0.000 0.761 104 A CB 0.345 19.354 19.000 0.016 0.000 1.004 104 A HN 0.088 8.247 8.150 0.015 0.000 0.499 105 E N 0.761 120.970 120.200 0.015 0.000 2.409 105 E HA 0.077 4.434 4.350 0.010 0.000 0.280 105 E C -1.567 175.040 176.600 0.012 0.000 1.079 105 E CA -0.475 55.932 56.400 0.012 0.000 0.840 105 E CB 1.641 31.347 29.700 0.010 0.000 1.309 105 E HN 0.323 8.694 8.360 0.018 0.000 0.447 106 E N 1.035 121.241 120.200 0.009 0.000 2.368 106 E HA 0.000 4.357 4.350 0.011 0.000 0.188 106 E C -1.693 174.911 176.600 0.007 0.000 1.061 106 E CA 0.122 56.528 56.400 0.009 0.000 0.933 106 E CB 0.230 29.934 29.700 0.008 0.000 1.091 106 E HN 0.223 8.587 8.360 0.008 0.000 0.458 107 E N -1.201 119.003 120.200 0.007 0.000 2.266 107 E HA 0.172 4.524 4.350 0.004 0.000 0.268 107 E C -1.728 174.874 176.600 0.003 0.000 0.879 107 E CA -0.211 56.192 56.400 0.004 0.000 0.762 107 E CB 2.162 31.864 29.700 0.004 0.000 1.199 107 E HN -0.331 7.938 8.360 0.008 0.097 0.422 108 D N 2.187 122.587 120.400 0.001 0.000 2.879 108 D HA 0.301 4.940 4.640 -0.002 0.000 0.351 108 D C -0.079 176.218 176.300 -0.005 0.000 1.239 108 D CA 0.136 54.135 54.000 -0.003 0.000 0.771 108 D CB 0.442 41.239 40.800 -0.004 0.000 1.176 108 D HN 0.173 8.544 8.370 0.000 0.000 0.496 109 S N -0.682 115.016 115.700 -0.004 0.000 2.419 109 S HA -0.206 4.261 4.470 -0.004 0.000 0.233 109 S C 0.316 174.911 174.600 -0.007 0.000 1.016 109 S CA 1.600 59.798 58.200 -0.005 0.000 0.974 109 S CB 0.437 63.635 63.200 -0.003 0.000 0.786 109 S HN -0.019 8.289 8.310 -0.002 0.000 0.492 110 D N 0.263 120.658 120.400 -0.008 0.000 2.408 110 D HA 0.098 4.731 4.640 -0.012 0.000 0.261 110 D C -1.786 174.504 176.300 -0.017 0.000 1.190 110 D CA -0.407 53.586 54.000 -0.011 0.000 0.910 110 D CB 1.099 41.894 40.800 -0.008 0.000 1.097 110 D HN -0.412 7.925 8.370 -0.007 0.028 0.522 111 D N 4.070 124.456 120.400 -0.023 0.000 2.428 111 D HA 0.151 4.768 4.640 -0.038 0.000 0.221 111 D C -0.205 176.068 176.300 -0.045 0.000 1.123 111 D CA -0.057 53.920 54.000 -0.037 0.000 0.869 111 D CB 1.055 41.831 40.800 -0.040 0.000 1.032 111 D HN 0.158 8.516 8.370 -0.021 0.000 0.506 112 D N 6.354 126.726 120.400 -0.047 0.000 2.234 112 D HA -0.058 4.560 4.640 -0.037 0.000 0.205 112 D C 0.385 176.641 176.300 -0.072 0.000 0.962 112 D CA 1.317 55.288 54.000 -0.047 0.000 0.855 112 D CB 0.740 41.519 40.800 -0.036 0.000 0.951 112 D HN 0.269 8.613 8.370 -0.043 0.000 0.500 113 V N 0.393 120.239 119.914 -0.113 0.000 2.532 113 V HA 0.069 4.102 4.120 -0.145 0.000 0.295 113 V C -0.515 175.467 176.094 -0.188 0.000 1.041 113 V CA -0.756 61.434 62.300 -0.182 0.000 0.926 113 V CB 1.798 33.438 31.823 -0.304 0.000 0.992 113 V HN -0.608 7.494 8.190 -0.110 0.021 0.457 114 E N 7.069 127.170 120.200 -0.165 0.000 2.360 114 E HA 0.035 4.331 4.350 -0.089 0.000 0.269 114 E C -0.972 175.532 176.600 -0.160 0.000 1.022 114 E CA -1.739 54.590 56.400 -0.119 0.000 0.887 114 E CB 0.556 30.215 29.700 -0.069 0.000 0.990 114 E HN 0.122 8.392 8.360 -0.151 0.000 0.426 115 P HA -0.094 4.253 4.420 -0.121 0.000 0.222 115 P C -1.755 175.535 177.300 -0.017 0.000 1.153 115 P CA 1.034 64.091 63.100 -0.073 0.000 0.798 115 P CB 1.146 32.828 31.700 -0.030 0.000 0.796 116 I N -2.473 118.093 120.570 -0.008 0.000 2.441 116 I HA 0.113 4.310 4.170 0.044 0.000 0.295 116 I C -1.748 174.390 176.117 0.036 0.000 0.994 116 I CA -1.494 59.823 61.300 0.028 0.000 1.144 116 I CB 2.436 40.454 38.000 0.031 0.000 1.314 116 I HN -0.808 7.363 8.210 -0.020 0.027 0.445 117 A N 5.772 128.630 122.820 0.062 0.000 2.287 117 A HA 0.483 4.961 4.320 0.061 -0.121 0.317 117 A C -1.699 175.943 177.584 0.096 0.000 1.220 117 A CA -2.053 50.030 52.037 0.077 0.000 0.835 117 A CB 2.126 21.186 19.000 0.100 0.000 1.180 117 A HN 0.288 8.479 8.150 0.068 0.000 0.500 118 E N 4.332 124.594 120.200 0.103 0.000 2.146 118 E HA 0.150 4.586 4.350 0.143 0.000 0.282 118 E C -2.241 174.424 176.600 0.108 0.000 0.989 118 E CA -1.440 55.037 56.400 0.129 0.000 0.799 118 E CB 1.374 31.176 29.700 0.171 0.000 1.088 118 E HN -0.248 8.087 8.360 0.086 0.077 0.397 119 F N 5.983 125.864 119.950 -0.114 0.000 2.427 119 F HA 0.261 4.896 4.527 -0.083 -0.158 0.346 119 F C -2.570 173.047 175.800 -0.305 0.000 1.120 119 F CA -1.781 56.130 58.000 -0.148 0.000 1.033 119 F CB 3.088 41.993 39.000 -0.158 0.000 1.126 119 F HN -0.024 8.404 8.300 0.213 0.000 0.462 120 R N 7.943 128.186 120.500 -0.427 0.000 2.439 120 R HA 0.234 4.177 4.340 -0.661 0.000 0.310 120 R C -2.495 173.741 176.300 -0.106 0.000 0.955 120 R CA -1.105 54.680 56.100 -0.525 0.000 0.853 120 R CB 2.919 32.784 30.300 -0.724 0.000 1.171 120 R HN 0.581 8.486 8.270 -0.412 0.118 0.449 121 F N 6.814 126.620 119.950 -0.240 0.000 2.382 121 F HA 0.462 5.002 4.527 -0.204 -0.135 0.361 121 F C -1.453 174.384 175.800 0.062 0.000 1.109 121 F CA -1.933 56.004 58.000 -0.106 0.000 1.031 121 F CB 2.517 41.549 39.000 0.053 0.000 1.234 121 F HN 0.397 8.851 8.300 0.258 0.000 0.445 122 V N 4.991 124.950 119.914 0.075 0.000 2.407 122 V HA 0.440 4.675 4.120 0.191 0.000 0.291 122 V C -2.327 173.808 176.094 0.070 0.000 1.018 122 V CA -2.931 59.442 62.300 0.123 0.000 0.842 122 V CB 2.866 34.760 31.823 0.118 0.000 0.996 122 V HN 0.495 8.638 8.190 -0.079 0.000 0.426 123 P HA 0.269 4.700 4.420 0.018 0.000 0.288 123 P C -1.313 175.995 177.300 0.013 0.000 1.267 123 P CA -1.652 61.460 63.100 0.020 0.000 0.815 123 P CB 0.958 32.650 31.700 -0.014 0.000 0.989 124 S N 0.242 115.944 115.700 0.004 0.000 2.618 124 S HA 0.014 4.498 4.470 0.023 0.000 0.242 124 S C -0.854 173.743 174.600 -0.005 0.000 0.972 124 S CA -0.779 57.426 58.200 0.009 0.000 1.004 124 S CB 0.354 63.559 63.200 0.008 0.000 0.778 124 S HN 0.090 8.398 8.310 -0.004 0.000 0.459 125 D N 0.304 120.691 120.400 -0.022 0.000 2.788 125 D HA 0.193 4.820 4.640 -0.021 0.000 0.247 125 D C -0.353 175.914 176.300 -0.055 0.000 1.236 125 D CA -0.838 53.143 54.000 -0.033 0.000 0.898 125 D CB 3.095 43.872 40.800 -0.038 0.000 1.401 125 D HN -0.843 7.442 8.370 -0.029 0.067 0.549 126 K N 5.075 125.449 120.400 -0.043 0.000 2.152 126 K HA -0.447 3.828 4.320 -0.076 0.000 0.206 126 K C 0.912 177.459 176.600 -0.089 0.000 1.048 126 K CA 3.932 60.183 56.287 -0.061 0.000 0.933 126 K CB -0.459 32.026 32.500 -0.025 0.000 0.721 126 K HN 0.506 8.741 8.250 -0.025 0.000 0.447 127 S N -0.769 114.891 115.700 -0.066 0.000 2.406 127 S HA -0.169 4.576 4.470 -0.063 -0.312 0.228 127 S C 1.643 176.186 174.600 -0.094 0.000 1.020 127 S CA 2.329 60.489 58.200 -0.067 0.000 0.965 127 S CB -0.830 62.344 63.200 -0.043 0.000 0.798 127 S HN -0.144 8.116 8.310 -0.050 0.020 0.488 128 A N 2.359 125.120 122.820 -0.099 0.000 1.968 128 A HA -0.119 4.151 4.320 -0.084 0.000 0.217 128 A C 1.793 179.257 177.584 -0.202 0.000 1.169 128 A CA 2.443 54.415 52.037 -0.108 0.000 0.638 128 A CB -0.459 18.496 19.000 -0.076 0.000 0.812 128 A HN -0.201 7.749 8.150 -0.084 0.150 0.446 129 L N -0.998 120.049 121.223 -0.293 0.000 2.027 129 L HA -0.334 3.601 4.340 -0.675 0.000 0.206 129 L C 1.508 177.830 176.870 -0.913 0.000 1.074 129 L CA 3.386 57.831 54.840 -0.657 0.000 0.745 129 L CB -0.026 41.707 42.059 -0.543 0.000 0.898 129 L HN 0.035 8.048 8.230 -0.216 0.087 0.433 130 E N -0.797 119.128 120.200 -0.459 0.000 2.106 130 E HA -0.383 3.852 4.350 -0.191 0.000 0.192 130 E C 2.268 178.797 176.600 -0.119 0.000 0.984 130 E CA 2.945 59.207 56.400 -0.229 0.000 0.806 130 E CB -0.666 28.980 29.700 -0.089 0.000 0.750 130 E HN -0.146 8.025 8.360 -0.314 0.000 0.458 131 A N -0.742 122.005 122.820 -0.123 0.000 1.930 131 A HA -0.218 4.092 4.320 -0.018 0.000 0.217 131 A C 2.022 179.591 177.584 -0.025 0.000 1.175 131 A CA 2.684 54.691 52.037 -0.050 0.000 0.627 131 A CB -0.609 18.361 19.000 -0.050 0.000 0.815 131 A HN -0.345 7.712 8.150 -0.155 0.000 0.443 132 M N -0.918 118.636 119.600 -0.076 0.000 2.175 132 M HA -0.296 4.209 4.480 0.042 0.000 0.264 132 M C 1.745 178.165 176.300 0.200 0.000 1.063 132 M CA 2.469 57.784 55.300 0.026 0.000 1.119 132 M CB -0.195 32.394 32.600 -0.018 0.000 1.377 132 M HN -0.331 7.850 8.290 -0.181 0.000 0.415 133 F N -1.847 118.103 119.950 -0.001 0.000 2.186 133 F HA -0.145 4.375 4.527 -0.013 0.000 0.299 133 F C 2.306 178.098 175.800 -0.013 0.000 1.090 133 F CA 0.658 58.653 58.000 -0.008 0.000 1.307 133 F CB -1.617 37.382 39.000 -0.002 0.000 1.019 133 F HN 0.029 8.297 8.300 -0.053 0.000 0.489 134 T N 2.006 116.671 114.554 0.184 0.000 2.867 134 T HA -0.416 3.987 4.350 0.088 0.000 0.268 134 T C 1.783 176.518 174.700 0.060 0.000 1.057 134 T CA 5.208 67.364 62.100 0.093 0.000 1.136 134 T CB -0.323 68.582 68.868 0.061 0.000 0.874 134 T HN -0.075 8.263 8.240 0.163 0.000 0.466 135 A N 2.831 125.686 122.820 0.057 0.000 1.873 135 A HA -0.172 4.155 4.320 0.013 0.000 0.215 135 A C 1.461 179.044 177.584 -0.001 0.000 1.186 135 A CA 2.879 54.929 52.037 0.022 0.000 0.616 135 A CB -0.590 18.421 19.000 0.018 0.000 0.823 135 A HN -0.167 7.914 8.150 0.076 0.115 0.442 136 M N -1.229 118.378 119.600 0.012 0.000 2.123 136 M HA -0.288 4.127 4.480 -0.107 0.000 0.263 136 M C 1.569 177.833 176.300 -0.061 0.000 1.069 136 M CA 3.546 58.808 55.300 -0.063 0.000 1.133 136 M CB 0.494 33.053 32.600 -0.070 0.000 1.356 136 M HN 0.299 8.522 8.290 0.072 0.110 0.415 137 C N -0.820 118.472 119.300 -0.014 0.000 2.413 137 C HA -0.428 4.014 4.460 -0.029 0.000 0.276 137 C C 1.999 176.987 174.990 -0.002 0.000 1.248 137 C CA 4.585 63.597 59.018 -0.010 0.000 1.742 137 C CB -1.155 26.597 27.740 0.020 0.000 2.017 137 C HN 0.732 8.858 8.230 0.031 0.123 0.481 138 E N 0.168 120.373 120.200 0.008 0.000 2.106 138 E HA -0.266 4.091 4.350 0.012 0.000 0.192 138 E C 2.156 178.759 176.600 0.005 0.000 0.984 138 E CA 3.299 59.705 56.400 0.009 0.000 0.806 138 E CB -0.318 29.391 29.700 0.015 0.000 0.750 138 E HN -0.074 8.184 8.360 0.016 0.112 0.458 139 C N -1.469 117.828 119.300 -0.006 0.000 2.457 139 C HA -0.204 4.269 4.460 0.023 0.000 0.278 139 C C 2.150 177.141 174.990 0.003 0.000 1.309 139 C CA 4.139 63.157 59.018 0.001 0.000 1.735 139 C CB -0.036 27.683 27.740 -0.034 0.000 1.992 139 C HN -0.125 8.006 8.230 -0.014 0.091 0.493 140 Q N -0.309 119.478 119.800 -0.023 0.000 2.119 140 Q HA -0.241 4.093 4.340 -0.009 0.000 0.201 140 Q C 1.315 177.316 176.000 0.003 0.000 0.972 140 Q CA 2.702 58.495 55.803 -0.017 0.000 0.847 140 Q CB 0.233 28.947 28.738 -0.040 0.000 0.903 140 Q HN 0.230 8.368 8.270 -0.040 0.109 0.433 141 A N -1.309 121.513 122.820 0.003 0.000 1.897 141 A HA -0.107 4.218 4.320 0.008 0.000 0.215 141 A C 0.265 177.856 177.584 0.010 0.000 1.181 141 A CA 1.519 53.561 52.037 0.008 0.000 0.620 141 A CB 0.401 19.406 19.000 0.008 0.000 0.821 141 A HN -0.487 7.662 8.150 -0.001 0.000 0.443 142 L N 0.000 121.231 121.223 0.013 0.000 2.949 142 L HA 0.000 4.347 4.340 0.012 0.000 0.249 142 L CA 0.000 54.849 54.840 0.016 0.000 0.813 142 L CB 0.000 42.072 42.059 0.021 0.000 0.961 142 L HN 0.000 8.238 8.230 0.013 0.000 0.502