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 1bw4_1_A DATA FIRST_RESID 1 DATA SEQUENCE EQANDVRATY HYYRPAQNNW DLGAPAVSAY cATWDASKPL SWRSKYGWTA DATA SEQUENCE FcGPAGPRGQ AAcGKcLRVT NPATGAQITA RIVDQcANGG LDLDWDTVFT DATA SEQUENCE KIDTNGIGYQ QGHLNVNYQF VDcRD 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 E HA 0.000 3.124 4.350 -2.043 0.000 0.291 1 E C 0.000 176.486 176.600 -0.190 0.000 1.382 1 E CA 0.000 55.892 56.400 -0.846 0.000 0.976 1 E CB 0.000 29.242 29.700 -0.764 0.000 0.812 2 Q N 2.467 122.213 119.800 -0.091 0.000 2.425 2 Q HA 0.271 4.614 4.340 0.006 0.000 0.254 2 Q C -1.685 174.242 176.000 -0.122 0.000 1.032 2 Q CA -1.147 54.626 55.803 -0.049 0.000 0.798 2 Q CB 1.068 29.777 28.738 -0.049 0.000 1.210 2 Q HN -0.294 7.902 8.270 -0.122 0.000 0.491 3 A N 7.589 130.214 122.820 -0.325 0.000 2.365 3 A HA 0.524 4.736 4.320 -0.181 0.000 0.318 3 A C -2.361 174.971 177.584 -0.420 0.000 1.091 3 A CA -1.372 50.443 52.037 -0.371 0.000 0.763 3 A CB 3.168 21.920 19.000 -0.413 0.000 1.248 3 A HN 0.156 8.002 8.150 -0.507 0.000 0.442 4 N N 0.511 119.084 118.700 -0.211 0.000 2.545 4 N HA 0.281 5.039 4.740 -0.165 -0.117 0.289 4 N C -1.300 174.166 175.510 -0.073 0.000 1.279 4 N CA -1.129 51.840 53.050 -0.136 0.000 0.824 4 N CB 3.258 41.697 38.487 -0.079 0.000 1.395 4 N HN 0.162 8.455 8.380 -0.145 0.000 0.526 5 D N -0.192 120.189 120.400 -0.032 0.000 2.810 5 D HA -0.419 4.232 4.640 0.018 0.000 0.224 5 D C -0.836 175.474 176.300 0.017 0.000 1.222 5 D CA 1.342 55.343 54.000 0.003 0.000 0.698 5 D CB -0.993 39.807 40.800 0.000 0.000 0.961 5 D HN 0.125 8.779 8.370 -0.031 -0.302 0.403 6 V N -1.625 118.313 119.914 0.039 0.000 2.370 6 V HA 0.043 4.202 4.120 0.065 0.000 0.279 6 V C -0.096 176.061 176.094 0.106 0.000 1.029 6 V CA -1.164 61.187 62.300 0.085 0.000 0.870 6 V CB 0.245 32.163 31.823 0.157 0.000 0.984 6 V HN 0.074 8.288 8.190 0.040 0.000 0.451 7 R N 7.537 128.081 120.500 0.075 0.000 2.605 7 R HA -0.141 4.245 4.340 0.076 0.000 0.271 7 R C -0.814 175.536 176.300 0.083 0.000 1.418 7 R CA -0.032 56.100 56.100 0.054 0.000 1.102 7 R CB -2.179 28.114 30.300 -0.012 0.000 1.131 7 R HN 0.441 8.745 8.270 0.057 0.000 0.554 8 A N 6.530 129.437 122.820 0.145 0.000 2.316 8 A HA 0.265 4.664 4.320 0.132 0.000 0.284 8 A C -0.781 176.891 177.584 0.147 0.000 1.115 8 A CA -0.738 51.393 52.037 0.158 0.000 0.812 8 A CB 1.643 20.776 19.000 0.222 0.000 1.064 8 A HN 0.683 8.928 8.150 0.167 0.005 0.489 9 T N -1.148 113.460 114.554 0.090 0.000 2.862 9 T HA 0.067 4.500 4.350 0.137 0.000 0.276 9 T C -0.292 174.402 174.700 -0.010 0.000 0.974 9 T CA -1.464 60.682 62.100 0.076 0.000 0.966 9 T CB 1.704 70.595 68.868 0.037 0.000 1.072 9 T HN 0.053 8.333 8.240 0.068 0.000 0.538 10 Y N -1.926 118.140 120.300 -0.390 0.000 2.525 10 Y HA 0.261 4.297 4.550 -0.858 0.000 0.365 10 Y C -1.954 173.496 175.900 -0.750 0.000 0.929 10 Y CA -2.854 54.717 58.100 -0.882 0.000 1.196 10 Y CB -0.330 37.191 38.460 -1.566 0.000 1.232 10 Y HN -0.087 8.338 8.280 0.242 0.000 0.613 11 H N 7.471 126.210 119.070 -0.551 0.000 2.872 11 H HA 0.181 4.361 4.556 -0.627 0.000 0.273 11 H C -1.696 173.526 175.328 -0.176 0.000 1.205 11 H CA -1.925 53.869 56.048 -0.424 0.000 1.342 11 H CB 0.102 29.753 29.762 -0.186 0.000 1.469 11 H HN -0.315 7.859 8.280 -0.175 0.000 0.487 12 Y N 6.157 126.202 120.300 -0.424 0.000 2.751 12 Y HA 0.579 5.471 4.550 -0.071 -0.385 0.333 12 Y C -1.371 174.460 175.900 -0.116 0.000 1.122 12 Y CA -5.153 52.837 58.100 -0.183 0.000 1.367 12 Y CB -2.179 36.190 38.460 -0.151 0.000 1.242 12 Y HN -0.455 7.363 8.280 -0.723 0.028 0.505 13 Y N 5.326 125.618 120.300 -0.012 0.000 2.546 13 Y HA -0.253 4.215 4.550 -0.137 0.000 0.351 13 Y C -0.651 175.210 175.900 -0.066 0.000 1.266 13 Y CA 1.669 59.718 58.100 -0.084 0.000 1.487 13 Y CB 1.453 39.855 38.460 -0.097 0.000 1.365 13 Y HN 0.086 8.430 8.280 0.260 0.092 0.642 14 R N 2.739 123.016 120.500 -0.371 0.000 2.755 14 R HA 0.288 4.594 4.340 -0.057 0.000 0.268 14 R C -1.305 174.887 176.300 -0.180 0.000 1.295 14 R CA -2.955 52.977 56.100 -0.280 0.000 1.379 14 R CB -0.953 29.009 30.300 -0.563 0.000 1.170 14 R HN 0.344 8.088 8.270 -0.876 0.000 0.584 15 P HA -0.179 4.125 4.420 -0.194 0.000 0.208 15 P C 0.591 177.930 177.300 0.065 0.000 1.195 15 P CA 1.817 64.843 63.100 -0.123 0.000 0.927 15 P CB 0.303 31.867 31.700 -0.227 0.000 0.778 16 A N -2.576 120.413 122.820 0.281 0.000 1.942 16 A HA -0.560 4.142 4.320 0.637 0.000 0.227 16 A C 1.929 179.620 177.584 0.179 0.000 1.445 16 A CA 3.213 55.479 52.037 0.383 0.000 0.704 16 A CB -1.222 17.956 19.000 0.296 0.000 0.841 16 A HN 0.437 8.787 8.150 0.335 0.000 0.495 17 Q N -1.612 118.193 119.800 0.008 0.000 2.160 17 Q HA -0.326 3.941 4.340 -0.123 0.000 0.219 17 Q C 0.897 176.904 176.000 0.013 0.000 1.051 17 Q CA 2.828 58.590 55.803 -0.068 0.000 0.929 17 Q CB -0.268 28.387 28.738 -0.140 0.000 1.059 17 Q HN 0.165 8.383 8.270 -0.050 0.022 0.428 18 N N -2.638 116.107 118.700 0.075 0.000 2.735 18 N HA 0.217 4.998 4.740 0.069 0.000 0.312 18 N C -1.240 174.384 175.510 0.190 0.000 1.843 18 N CA -1.109 52.000 53.050 0.099 0.000 0.945 18 N CB -0.040 38.487 38.487 0.066 0.000 1.299 18 N HN -0.595 7.836 8.380 0.089 0.003 0.489 19 N N 1.184 120.023 118.700 0.231 0.000 2.628 19 N HA -0.387 4.523 4.740 0.283 0.000 0.247 19 N C -1.096 174.687 175.510 0.455 0.000 1.157 19 N CA 1.743 54.960 53.050 0.279 0.000 0.729 19 N CB -0.678 37.886 38.487 0.129 0.000 1.083 19 N HN 0.596 9.087 8.380 0.186 0.000 0.554 20 W N -9.693 111.706 121.300 0.165 0.000 2.780 20 W HA -0.322 4.673 4.660 0.560 0.000 0.302 20 W C -0.811 175.868 176.519 0.265 0.000 1.172 20 W CA 0.024 57.556 57.345 0.312 0.000 0.574 20 W CB -2.476 26.989 29.460 0.009 0.000 2.226 20 W HN -0.393 8.025 8.180 0.553 0.093 1.255 21 D N 1.375 121.970 120.400 0.326 0.000 2.994 21 D HA 0.171 4.940 4.640 0.214 0.000 0.240 21 D C 0.384 176.782 176.300 0.163 0.000 1.195 21 D CA -1.164 52.961 54.000 0.208 0.000 0.957 21 D CB -1.527 39.356 40.800 0.138 0.000 1.105 21 D HN 0.576 8.975 8.370 0.292 0.146 0.477 22 L N -0.052 121.296 121.223 0.209 0.000 2.357 22 L HA -0.391 3.995 4.340 0.076 0.000 0.220 22 L C 1.558 178.455 176.870 0.046 0.000 1.123 22 L CA 2.293 57.200 54.840 0.111 0.000 0.782 22 L CB -0.410 41.731 42.059 0.136 0.000 0.910 22 L HN -0.043 8.286 8.230 0.325 0.096 0.442 23 G N -2.271 106.559 108.800 0.049 0.000 2.475 23 G HA2 -0.381 3.556 3.960 -0.039 0.000 0.220 23 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.220 23 G C -0.639 174.256 174.900 -0.008 0.000 1.125 23 G CA 0.214 45.311 45.100 -0.004 0.000 0.755 23 G HN -0.252 8.019 8.290 0.090 0.073 0.565 24 A N 2.752 125.581 122.820 0.015 0.000 2.581 24 A HA -0.085 4.238 4.320 0.006 0.000 0.257 24 A C -0.952 176.628 177.584 -0.008 0.000 1.022 24 A CA -0.923 51.119 52.037 0.009 0.000 0.812 24 A CB -1.042 17.973 19.000 0.025 0.000 0.918 24 A HN -0.125 7.914 8.150 0.038 0.133 0.516 25 P HA -0.390 4.010 4.420 -0.034 0.000 0.216 25 P C 1.205 178.487 177.300 -0.030 0.000 1.151 25 P CA 2.630 65.715 63.100 -0.026 0.000 0.953 25 P CB -0.180 31.508 31.700 -0.021 0.000 0.789 26 A N -6.191 116.618 122.820 -0.019 0.000 2.245 26 A HA -0.187 4.119 4.320 -0.022 0.000 0.217 26 A C 1.210 178.787 177.584 -0.013 0.000 1.171 26 A CA 2.177 54.205 52.037 -0.014 0.000 0.688 26 A CB -0.769 18.230 19.000 -0.002 0.000 0.781 26 A HN 0.118 8.259 8.150 -0.014 0.000 0.479 27 V N -3.291 116.612 119.914 -0.019 0.000 2.735 27 V HA 0.018 4.123 4.120 -0.024 0.000 0.234 27 V C 0.171 176.215 176.094 -0.083 0.000 1.121 27 V CA 0.523 62.804 62.300 -0.031 0.000 1.160 27 V CB 1.099 32.921 31.823 -0.003 0.000 0.908 27 V HN -0.242 7.856 8.190 -0.019 0.081 0.495 28 S N -0.797 114.860 115.700 -0.071 0.000 3.247 28 S HA -0.464 4.099 4.470 -0.076 -0.139 0.341 28 S C -0.672 173.850 174.600 -0.130 0.000 0.924 28 S CA 0.611 58.753 58.200 -0.097 0.000 1.323 28 S CB -1.915 61.221 63.200 -0.107 0.000 0.918 28 S HN -0.481 7.802 8.310 -0.046 0.000 0.523 29 A N 1.008 123.765 122.820 -0.106 0.000 2.406 29 A HA -0.181 4.135 4.320 -0.138 -0.079 0.243 29 A C 0.912 178.487 177.584 -0.016 0.000 1.082 29 A CA -0.150 51.830 52.037 -0.094 0.000 0.786 29 A CB 1.052 19.987 19.000 -0.109 0.000 1.029 29 A HN -0.314 7.787 8.150 -0.082 0.000 0.495 30 Y N 1.540 121.843 120.300 0.005 0.000 2.029 30 Y HA -0.359 4.228 4.550 0.062 0.000 0.269 30 Y C 1.468 177.466 175.900 0.165 0.000 1.201 30 Y CA 4.420 62.569 58.100 0.082 0.000 1.115 30 Y CB -0.141 38.384 38.460 0.108 0.000 0.945 30 Y HN 0.212 8.975 8.280 0.116 -0.413 0.497 31 c N -3.191 115.673 118.600 0.439 0.000 2.697 31 c HA 0.115 5.141 4.570 0.760 0.000 0.267 31 c C 0.829 175.087 174.090 0.280 0.000 1.278 31 c CA -0.946 55.681 56.329 0.496 0.000 1.708 31 c CB -2.251 40.546 42.510 0.478 0.000 1.860 31 c HN 0.262 8.728 8.230 0.393 0.000 0.589 32 A N 3.262 126.169 122.820 0.145 0.000 1.894 32 A HA -0.437 4.007 4.320 0.207 0.000 0.220 32 A C 1.715 179.282 177.584 -0.029 0.000 1.237 32 A CA 3.705 55.795 52.037 0.088 0.000 0.660 32 A CB -0.928 18.076 19.000 0.006 0.000 0.835 32 A HN 0.310 8.349 8.150 0.134 0.191 0.461 33 T N -1.333 113.047 114.554 -0.290 0.000 2.802 33 T HA -0.318 3.829 4.350 -0.339 0.000 0.269 33 T C 0.988 175.355 174.700 -0.555 0.000 1.062 33 T CA 4.374 66.133 62.100 -0.568 0.000 1.133 33 T CB -0.325 67.912 68.868 -1.052 0.000 0.852 33 T HN 0.304 8.354 8.240 -0.316 0.000 0.485 34 W N -2.665 118.696 121.300 0.103 0.000 2.798 34 W HA 0.162 4.860 4.660 0.065 0.000 0.260 34 W C 0.889 177.467 176.519 0.099 0.000 1.165 34 W CA 0.549 57.945 57.345 0.084 0.000 1.501 34 W CB 0.635 30.140 29.460 0.076 0.000 1.023 34 W HN -0.092 7.871 8.180 -0.059 0.181 0.615 35 D N 0.926 121.526 120.400 0.334 0.000 2.120 35 D HA -0.123 4.675 4.640 0.263 0.000 0.202 35 D C 2.347 178.818 176.300 0.286 0.000 0.972 35 D CA 3.885 58.075 54.000 0.317 0.000 0.837 35 D CB 0.157 41.215 40.800 0.431 0.000 0.989 35 D HN 0.492 8.964 8.370 0.355 0.111 0.469 36 A N -0.802 122.177 122.820 0.264 0.000 1.997 36 A HA -0.147 4.500 4.320 0.316 -0.137 0.221 36 A C 1.227 178.912 177.584 0.168 0.000 1.172 36 A CA 2.637 54.817 52.037 0.238 0.000 0.645 36 A CB -0.580 18.524 19.000 0.174 0.000 0.813 36 A HN 0.160 8.335 8.150 0.241 0.119 0.454 37 S N -4.676 111.108 115.700 0.139 0.000 2.603 37 S HA -0.066 4.456 4.470 0.087 0.000 0.220 37 S C 0.377 175.034 174.600 0.096 0.000 0.967 37 S CA 0.485 58.747 58.200 0.103 0.000 0.920 37 S CB 0.784 64.040 63.200 0.094 0.000 0.773 37 S HN -0.011 8.348 8.310 0.148 0.040 0.529 38 K N 4.147 124.617 120.400 0.117 0.000 2.322 38 K HA 0.207 4.566 4.320 0.065 0.000 0.283 38 K C -2.000 174.643 176.600 0.071 0.000 1.042 38 K CA -2.133 54.209 56.287 0.092 0.000 0.958 38 K CB -0.273 32.303 32.500 0.127 0.000 0.984 38 K HN -0.112 8.051 8.250 0.155 0.181 0.473 39 P HA -0.066 4.362 4.420 0.015 0.000 0.260 39 P C 0.186 177.485 177.300 -0.000 0.000 1.185 39 P CA -0.058 63.054 63.100 0.021 0.000 0.763 39 P CB 0.739 32.449 31.700 0.016 0.000 0.776 40 L N 3.786 124.981 121.223 -0.047 0.000 2.285 40 L HA -0.520 3.699 4.340 -0.203 0.000 0.224 40 L C 2.082 178.857 176.870 -0.158 0.000 1.096 40 L CA 3.177 57.935 54.840 -0.135 0.000 0.820 40 L CB -0.144 41.844 42.059 -0.118 0.000 0.899 40 L HN 0.345 8.554 8.230 -0.034 0.000 0.448 41 S N -0.908 114.748 115.700 -0.074 0.000 2.456 41 S HA -0.400 4.015 4.470 -0.091 0.000 0.232 41 S C 1.530 176.098 174.600 -0.054 0.000 1.046 41 S CA 3.683 61.850 58.200 -0.055 0.000 1.175 41 S CB -0.389 62.815 63.200 0.006 0.000 1.129 41 S HN -0.225 7.995 8.310 -0.042 0.066 0.420 42 W N 1.070 122.294 121.300 -0.127 0.000 2.317 42 W HA -0.413 4.199 4.660 -0.081 0.000 0.318 42 W C 1.610 178.007 176.519 -0.204 0.000 1.227 42 W CA 4.688 61.968 57.345 -0.107 0.000 1.269 42 W CB -0.137 29.296 29.460 -0.045 0.000 1.155 42 W HN -0.532 7.767 8.180 0.199 0.000 0.484 43 R N -3.364 117.049 120.500 -0.145 0.000 2.159 43 R HA -0.504 3.506 4.340 -0.550 0.000 0.249 43 R C 1.958 177.496 176.300 -1.270 0.000 1.136 43 R CA 2.964 58.666 56.100 -0.663 0.000 0.951 43 R CB -0.620 29.337 30.300 -0.572 0.000 0.876 43 R HN -0.058 8.287 8.270 0.125 0.000 0.440 44 S N -3.320 111.850 115.700 -0.884 0.000 2.456 44 S HA -0.027 3.916 4.470 -0.878 0.000 0.224 44 S C 0.920 175.281 174.600 -0.399 0.000 1.035 44 S CA 1.687 59.471 58.200 -0.695 0.000 0.940 44 S CB 1.511 64.419 63.200 -0.485 0.000 0.799 44 S HN -0.125 7.814 8.310 -0.617 0.000 0.508 45 K N 1.988 122.176 120.400 -0.353 0.000 2.071 45 K HA -0.363 3.826 4.320 -0.219 0.000 0.217 45 K C 0.585 177.027 176.600 -0.263 0.000 1.054 45 K CA 2.775 58.896 56.287 -0.278 0.000 0.937 45 K CB 0.313 32.650 32.500 -0.272 0.000 0.719 45 K HN -0.082 7.848 8.250 -0.364 0.102 0.454 46 Y N -3.261 116.803 120.300 -0.394 0.000 2.654 46 Y HA 0.089 4.531 4.550 -0.181 0.000 0.328 46 Y C -0.457 175.337 175.900 -0.176 0.000 1.174 46 Y CA -0.908 57.023 58.100 -0.280 0.000 1.293 46 Y CB 3.161 41.400 38.460 -0.370 0.000 1.464 46 Y HN -0.870 7.159 8.280 -0.409 0.005 0.559 47 G N -1.181 107.742 108.800 0.206 0.000 2.735 47 G HA2 -0.164 3.948 3.960 0.253 0.000 0.192 47 G HA3 -0.164 3.916 3.960 0.200 0.000 0.192 47 G C -1.555 173.565 174.900 0.366 0.000 1.547 47 G CA -0.210 45.030 45.100 0.232 0.000 1.080 47 G HN 0.149 8.617 8.290 0.297 0.000 0.569 48 W N 0.734 122.142 121.300 0.181 0.000 4.000 48 W HA 0.151 4.869 4.660 0.097 0.000 0.302 48 W C -2.035 174.483 176.519 -0.002 0.000 1.206 48 W CA -0.292 57.098 57.345 0.074 0.000 1.286 48 W CB 2.756 32.047 29.460 -0.283 0.000 1.234 48 W HN -0.311 8.069 8.180 0.334 0.000 0.477 49 T N 4.122 118.848 114.554 0.287 0.000 3.009 49 T HA 0.431 5.071 4.350 0.042 -0.265 0.346 49 T C -1.547 173.127 174.700 -0.043 0.000 1.092 49 T CA -1.420 60.720 62.100 0.068 0.000 1.080 49 T CB 1.265 70.184 68.868 0.085 0.000 1.037 49 T HN -0.176 8.366 8.240 0.504 0.000 0.487 50 A N 7.312 129.999 122.820 -0.221 0.000 2.350 50 A HA 0.008 4.472 4.320 -0.112 -0.211 0.293 50 A C -1.562 175.996 177.584 -0.043 0.000 1.231 50 A CA -0.659 51.263 52.037 -0.192 0.000 0.883 50 A CB 0.048 18.871 19.000 -0.295 0.000 1.133 50 A HN 0.422 8.369 8.150 -0.302 0.022 0.533 51 F N 8.253 128.128 119.950 -0.123 0.000 2.382 51 F HA 0.601 5.321 4.527 -0.123 -0.267 0.331 51 F C -0.936 174.805 175.800 -0.100 0.000 1.121 51 F CA -0.450 57.477 58.000 -0.121 0.000 1.183 51 F CB 2.563 41.471 39.000 -0.154 0.000 1.207 51 F HN 0.455 8.777 8.300 0.147 0.066 0.555 52 c N 0.796 118.628 118.600 -1.280 0.000 3.276 52 c HA 0.504 4.678 4.570 -0.660 0.000 0.370 52 c C -1.287 172.147 174.090 -1.094 0.000 1.624 52 c CA -1.462 54.326 56.329 -0.902 0.000 1.179 52 c CB 3.613 45.849 42.510 -0.456 0.000 1.909 52 c HN 0.100 7.184 8.230 -1.785 0.075 0.434 53 G N -0.242 108.248 108.800 -0.517 0.000 2.315 53 G HA2 -0.090 3.746 3.960 -0.208 0.000 0.296 53 G HA3 -0.090 3.684 3.960 -0.311 0.000 0.296 53 G C -2.330 172.502 174.900 -0.114 0.000 1.289 53 G CA -0.177 44.751 45.100 -0.287 0.000 0.996 53 G HN 0.051 8.116 8.290 -0.376 0.000 0.487 54 P HA 0.127 4.558 4.420 0.019 0.000 0.212 54 P C -0.782 176.590 177.300 0.120 0.000 1.146 54 P CA 0.267 63.396 63.100 0.048 0.000 0.891 54 P CB 1.020 32.751 31.700 0.052 0.000 0.773 55 A N -0.738 122.210 122.820 0.214 0.000 2.310 55 A HA 0.191 4.618 4.320 0.179 0.000 0.299 55 A C -0.110 177.730 177.584 0.426 0.000 1.147 55 A CA -0.215 51.983 52.037 0.269 0.000 0.818 55 A CB 0.780 19.938 19.000 0.263 0.000 1.096 55 A HN 0.001 8.296 8.150 0.242 0.000 0.495 56 G N -1.094 107.909 108.800 0.339 0.000 2.309 56 G HA2 -0.160 3.957 3.960 0.145 0.000 0.183 56 G HA3 -0.160 4.270 3.960 0.783 0.000 0.183 56 G C -2.527 172.668 174.900 0.492 0.000 1.063 56 G CA -0.697 44.688 45.100 0.474 0.000 0.768 56 G HN 0.254 8.666 8.290 0.203 0.000 0.490 57 P HA -0.057 4.500 4.420 0.227 0.000 0.268 57 P C -1.628 175.797 177.300 0.209 0.000 1.282 57 P CA -0.395 62.828 63.100 0.204 0.000 0.880 57 P CB -0.046 31.719 31.700 0.109 0.000 0.971 58 R N 5.228 125.902 120.500 0.289 0.000 2.680 58 R HA 0.232 4.670 4.340 0.164 0.000 0.278 58 R C -0.986 175.408 176.300 0.157 0.000 1.582 58 R CA -0.972 55.276 56.100 0.247 0.000 1.177 58 R CB 1.258 31.844 30.300 0.477 0.000 1.232 58 R HN -0.443 8.035 8.270 0.347 0.000 0.528 59 G N 1.454 110.292 108.800 0.064 0.000 2.495 59 G HA2 0.200 4.154 3.960 -0.010 0.000 0.219 59 G HA3 0.200 4.142 3.960 -0.030 0.000 0.219 59 G C -0.100 174.675 174.900 -0.209 0.000 1.875 59 G CA -0.218 44.853 45.100 -0.047 0.000 0.757 59 G HN 0.235 8.559 8.290 0.057 0.000 0.682 60 Q N 1.708 121.373 119.800 -0.226 0.000 1.827 60 Q HA -0.404 3.726 4.340 -0.349 0.000 0.349 60 Q C 1.604 177.505 176.000 -0.164 0.000 1.056 60 Q CA 2.665 58.334 55.803 -0.224 0.000 0.881 60 Q CB -0.223 28.462 28.738 -0.087 0.000 0.987 60 Q HN 0.306 8.491 8.270 -0.141 0.000 0.422 61 A N -2.341 120.433 122.820 -0.076 0.000 3.135 61 A HA 0.067 4.353 4.320 -0.057 0.000 0.253 61 A C -1.942 175.640 177.584 -0.003 0.000 1.638 61 A CA -0.608 51.404 52.037 -0.042 0.000 1.295 61 A CB -1.775 17.211 19.000 -0.024 0.000 1.106 61 A HN 0.261 8.379 8.150 -0.054 0.000 0.648 62 A N -0.802 122.009 122.820 -0.014 0.000 1.988 62 A HA 0.116 4.472 4.320 0.060 0.000 0.201 62 A C -0.502 177.104 177.584 0.037 0.000 1.410 62 A CA 0.813 52.868 52.037 0.030 0.000 0.832 62 A CB 0.907 19.930 19.000 0.040 0.000 0.981 62 A HN -0.359 7.657 8.150 -0.066 0.096 0.492 63 c N 0.738 119.362 118.600 0.039 0.000 3.060 63 c HA 0.086 4.960 4.570 0.154 -0.212 0.409 63 c C 1.464 175.614 174.090 0.101 0.000 1.128 63 c CA 0.528 56.923 56.329 0.111 0.000 1.170 63 c CB -3.351 39.241 42.510 0.136 0.000 1.762 63 c HN 0.096 8.322 8.230 -0.006 0.000 0.586 64 G N 6.896 115.763 108.800 0.113 0.000 4.044 64 G HA2 0.017 4.050 3.960 0.123 0.000 0.189 64 G HA3 0.017 4.011 3.960 0.058 0.000 0.189 64 G C -1.168 173.798 174.900 0.109 0.000 0.838 64 G CA 0.263 45.424 45.100 0.102 0.000 0.876 64 G HN 0.285 8.607 8.290 0.112 0.036 0.419 65 K N 0.331 120.774 120.400 0.070 0.000 2.210 65 K HA 0.437 4.793 4.320 0.060 0.000 0.236 65 K C -1.926 174.654 176.600 -0.035 0.000 1.016 65 K CA -1.640 54.669 56.287 0.036 0.000 0.913 65 K CB 3.293 35.817 32.500 0.040 0.000 1.141 65 K HN -0.024 8.260 8.250 0.058 0.000 0.462 66 c N -2.634 115.920 118.600 -0.076 0.000 2.486 66 c HA 0.384 4.899 4.570 -0.194 -0.061 0.348 66 c C -1.062 172.873 174.090 -0.258 0.000 1.203 66 c CA -0.460 55.767 56.329 -0.170 0.000 1.911 66 c CB 2.331 44.746 42.510 -0.158 0.000 2.340 66 c HN 0.433 8.644 8.230 -0.032 0.000 0.511 67 L N 1.248 122.291 121.223 -0.300 0.000 2.342 67 L HA 0.394 4.495 4.340 -0.398 0.000 0.276 67 L C -1.980 174.803 176.870 -0.144 0.000 0.997 67 L CA -1.188 53.436 54.840 -0.360 0.000 0.838 67 L CB 3.347 45.061 42.059 -0.575 0.000 1.224 67 L HN 0.748 8.686 8.230 -0.261 0.135 0.416 68 R N 6.163 126.643 120.500 -0.033 0.000 2.390 68 R HA 0.198 4.641 4.340 0.003 -0.102 0.291 68 R C -1.862 174.485 176.300 0.077 0.000 1.070 68 R CA -0.227 55.888 56.100 0.025 0.000 1.014 68 R CB 1.687 32.018 30.300 0.053 0.000 1.007 68 R HN 0.783 9.054 8.270 0.001 0.000 0.466 69 V N 7.382 127.342 119.914 0.077 0.000 2.531 69 V HA 0.543 4.910 4.120 0.173 -0.143 0.301 69 V C -1.434 174.718 176.094 0.097 0.000 1.034 69 V CA -0.792 61.581 62.300 0.121 0.000 0.865 69 V CB 2.572 34.470 31.823 0.125 0.000 0.995 69 V HN 0.877 9.101 8.190 0.055 0.000 0.424 70 T N 8.665 123.280 114.554 0.101 0.000 2.876 70 T HA 0.569 5.114 4.350 0.057 -0.161 0.289 70 T C -1.976 172.766 174.700 0.070 0.000 1.014 70 T CA -0.464 61.677 62.100 0.070 0.000 0.986 70 T CB 3.004 71.905 68.868 0.054 0.000 1.021 70 T HN 0.841 9.156 8.240 0.126 0.000 0.458 71 N N 4.865 123.594 118.700 0.048 0.000 2.955 71 N HA 0.740 5.515 4.740 0.058 0.000 0.242 71 N C -1.272 174.255 175.510 0.027 0.000 1.123 71 N CA -3.716 49.358 53.050 0.039 0.000 0.949 71 N CB 0.397 38.893 38.487 0.015 0.000 1.214 71 N HN 0.591 8.993 8.380 0.036 0.000 0.504 72 P HA -0.272 4.160 4.420 0.019 0.000 0.216 72 P C -0.093 177.217 177.300 0.017 0.000 1.154 72 P CA 2.639 65.753 63.100 0.022 0.000 0.865 72 P CB -0.126 31.588 31.700 0.023 0.000 0.789 73 A N -3.269 119.562 122.820 0.019 0.000 1.948 73 A HA -0.237 4.090 4.320 0.013 0.000 0.220 73 A C 1.322 178.909 177.584 0.004 0.000 1.177 73 A CA 2.198 54.243 52.037 0.013 0.000 0.636 73 A CB -0.044 18.966 19.000 0.017 0.000 0.815 73 A HN 0.424 8.572 8.150 0.026 0.017 0.449 74 T N -7.114 107.440 114.554 0.000 0.000 2.964 74 T HA 0.100 4.446 4.350 -0.006 0.000 0.249 74 T C 1.442 176.140 174.700 -0.004 0.000 1.000 74 T CA -0.333 61.763 62.100 -0.007 0.000 0.992 74 T CB 1.809 70.666 68.868 -0.019 0.000 1.087 74 T HN -0.286 7.844 8.240 0.003 0.112 0.489 75 G N 1.347 110.148 108.800 0.001 0.000 2.195 75 G HA2 -0.365 3.601 3.960 0.009 0.000 0.224 75 G HA3 -0.365 3.597 3.960 0.003 0.000 0.224 75 G C -0.777 174.126 174.900 0.005 0.000 0.990 75 G CA -0.288 44.815 45.100 0.005 0.000 0.639 75 G HN 0.065 8.357 8.290 0.004 0.000 0.514 76 A N 1.667 124.485 122.820 -0.003 0.000 2.524 76 A HA -0.039 4.279 4.320 -0.004 0.000 0.250 76 A C -1.694 175.896 177.584 0.010 0.000 1.078 76 A CA 1.058 53.092 52.037 -0.005 0.000 0.761 76 A CB 0.429 19.413 19.000 -0.027 0.000 1.012 76 A HN -0.494 7.574 8.150 -0.007 0.078 0.500 77 Q N -0.147 119.663 119.800 0.017 0.000 2.340 77 Q HA 0.977 5.518 4.340 0.040 -0.178 0.276 77 Q C -1.829 174.193 176.000 0.037 0.000 1.048 77 Q CA -1.736 54.086 55.803 0.032 0.000 0.832 77 Q CB 3.460 32.218 28.738 0.034 0.000 1.373 77 Q HN -0.171 8.107 8.270 0.012 0.000 0.409 78 I N 1.685 122.284 120.570 0.048 0.000 3.191 78 I HA 0.451 4.657 4.170 0.059 0.000 0.313 78 I C -2.168 173.981 176.117 0.053 0.000 1.193 78 I CA -1.429 59.904 61.300 0.056 0.000 0.968 78 I CB 4.569 42.602 38.000 0.056 0.000 1.262 78 I HN 0.816 9.058 8.210 0.053 0.000 0.456 79 T N 6.473 121.065 114.554 0.063 0.000 2.743 79 T HA 0.213 4.562 4.350 -0.002 0.000 0.292 79 T C -1.795 172.845 174.700 -0.101 0.000 0.972 79 T CA 0.175 62.281 62.100 0.009 0.000 0.967 79 T CB 0.069 68.985 68.868 0.079 0.000 0.926 79 T HN 0.021 8.321 8.240 0.099 0.000 0.459 80 A N 5.567 128.306 122.820 -0.135 0.000 2.269 80 A HA 0.432 4.666 4.320 -0.143 0.000 0.319 80 A C -1.867 175.549 177.584 -0.280 0.000 1.110 80 A CA -2.414 49.523 52.037 -0.167 0.000 0.847 80 A CB 1.966 20.916 19.000 -0.084 0.000 1.161 80 A HN 0.830 8.809 8.150 -0.106 0.108 0.497 81 R N -0.579 119.791 120.500 -0.216 0.000 2.312 81 R HA 0.167 4.384 4.340 -0.204 0.000 0.310 81 R C -1.194 175.124 176.300 0.030 0.000 1.064 81 R CA -2.021 53.986 56.100 -0.155 0.000 0.983 81 R CB -1.342 28.815 30.300 -0.239 0.000 1.139 81 R HN 0.371 8.574 8.270 -0.111 0.000 0.536 82 I N 6.371 126.914 120.570 -0.044 0.000 2.818 82 I HA -0.291 4.004 4.170 -0.017 -0.135 0.285 82 I C -0.447 175.754 176.117 0.139 0.000 1.160 82 I CA 1.868 63.156 61.300 -0.019 0.000 1.370 82 I CB -1.367 36.534 38.000 -0.165 0.000 1.440 82 I HN 0.269 8.404 8.210 -0.124 0.000 0.555 83 V N 7.717 127.755 119.914 0.206 0.000 2.806 83 V HA 0.028 4.370 4.120 0.371 0.000 0.239 83 V C -1.385 174.832 176.094 0.206 0.000 1.113 83 V CA 0.102 62.594 62.300 0.321 0.000 1.137 83 V CB 2.038 34.221 31.823 0.600 0.000 0.865 83 V HN 0.249 8.531 8.190 0.153 0.000 0.482 84 D N -3.537 116.921 120.400 0.097 0.000 2.531 84 D HA 0.311 5.075 4.640 0.207 0.000 0.244 84 D C -2.569 173.791 176.300 0.100 0.000 1.090 84 D CA -1.800 52.262 54.000 0.104 0.000 0.989 84 D CB 3.620 44.411 40.800 -0.016 0.000 1.433 84 D HN -0.862 7.533 8.370 0.041 0.000 0.492 85 Q N 0.956 120.842 119.800 0.143 0.000 2.310 85 Q HA 0.763 5.419 4.340 0.056 -0.283 0.270 85 Q C -1.039 174.967 176.000 0.010 0.000 1.025 85 Q CA -1.635 54.226 55.803 0.096 0.000 0.772 85 Q CB 2.740 31.576 28.738 0.164 0.000 1.253 85 Q HN 0.125 8.538 8.270 0.239 0.000 0.450 86 c N 3.862 122.400 118.600 -0.104 0.000 2.399 86 c HA 0.426 4.917 4.570 -0.131 0.000 0.348 86 c C -0.980 173.022 174.090 -0.146 0.000 1.183 86 c CA -2.540 53.696 56.329 -0.154 0.000 2.023 86 c CB 3.361 45.730 42.510 -0.236 0.000 2.361 86 c HN 0.782 8.817 8.230 -0.149 0.106 0.521 87 A N 2.480 125.219 122.820 -0.134 0.000 2.610 87 A HA 0.245 4.503 4.320 -0.102 0.000 0.286 87 A C -0.395 177.111 177.584 -0.129 0.000 1.306 87 A CA 0.188 52.158 52.037 -0.111 0.000 0.942 87 A CB -0.558 18.396 19.000 -0.076 0.000 1.112 87 A HN 0.535 8.599 8.150 -0.143 0.000 0.527 88 N N -1.352 117.245 118.700 -0.171 0.000 2.159 88 N HA -0.017 4.642 4.740 -0.135 0.000 0.217 88 N C 0.594 175.989 175.510 -0.191 0.000 1.223 88 N CA -0.459 52.486 53.050 -0.174 0.000 0.896 88 N CB 0.254 38.623 38.487 -0.198 0.000 1.064 88 N HN -0.382 7.819 8.380 -0.200 0.060 0.518 89 G N -0.312 108.368 108.800 -0.200 0.000 2.414 89 G HA2 -0.288 3.566 3.960 -0.176 0.000 0.256 89 G HA3 -0.288 3.583 3.960 -0.148 0.000 0.256 89 G C -0.629 174.142 174.900 -0.215 0.000 1.128 89 G CA -0.250 44.739 45.100 -0.185 0.000 0.944 89 G HN -0.083 8.085 8.290 -0.204 0.000 0.500 90 G N -1.151 107.501 108.800 -0.247 0.000 2.724 90 G HA2 0.276 4.144 3.960 -0.152 0.000 0.217 90 G HA3 0.276 4.148 3.960 -0.146 0.000 0.217 90 G C -1.510 173.331 174.900 -0.098 0.000 1.251 90 G CA 0.434 45.436 45.100 -0.162 0.000 0.867 90 G HN -0.037 8.090 8.290 -0.271 0.000 0.590 91 L N -4.242 116.876 121.223 -0.175 0.000 1.495 91 L HA -0.077 4.116 4.340 -0.245 0.000 0.330 91 L C -2.140 174.689 176.870 -0.069 0.000 1.336 91 L CA 1.284 56.032 54.840 -0.153 0.000 2.071 91 L CB 0.319 42.360 42.059 -0.029 0.000 1.717 91 L HN -0.664 7.424 8.230 -0.237 0.000 0.557 92 D N -4.024 116.381 120.400 0.009 0.000 2.599 92 D HA 0.240 5.016 4.640 0.061 -0.099 0.252 92 D C -2.191 174.139 176.300 0.050 0.000 1.232 92 D CA -0.916 53.121 54.000 0.061 0.000 0.819 92 D CB 2.528 43.407 40.800 0.132 0.000 1.401 92 D HN -0.558 7.809 8.370 -0.005 0.000 0.429 93 L N -2.381 118.826 121.223 -0.027 0.000 2.504 93 L HA 0.455 5.077 4.340 0.123 -0.208 0.249 93 L C -2.046 174.798 176.870 -0.043 0.000 1.120 93 L CA -1.158 53.652 54.840 -0.049 0.000 0.997 93 L CB 0.093 41.979 42.059 -0.289 0.000 1.349 93 L HN 0.120 8.321 8.230 -0.074 -0.016 0.439 94 D N 5.060 125.527 120.400 0.112 0.000 2.435 94 D HA 0.200 5.192 4.640 0.201 -0.231 0.257 94 D C 1.171 177.619 176.300 0.247 0.000 1.290 94 D CA 1.561 55.672 54.000 0.186 0.000 0.994 94 D CB 0.734 41.658 40.800 0.207 0.000 1.014 94 D HN -0.453 8.027 8.370 0.148 -0.022 0.378 95 W N -3.449 117.858 121.300 0.011 0.000 0.780 95 W HA -0.401 3.980 4.660 -0.464 0.000 0.218 95 W C -0.444 176.048 176.519 -0.046 0.000 0.923 95 W CA 3.152 60.386 57.345 -0.185 0.000 0.346 95 W CB -0.955 28.366 29.460 -0.231 0.000 1.917 95 W HN 0.519 8.833 8.180 0.223 0.000 1.347 96 D N -2.464 117.830 120.400 -0.177 0.000 2.498 96 D HA 0.080 4.340 4.640 -0.633 0.000 0.223 96 D C 0.584 176.863 176.300 -0.034 0.000 1.125 96 D CA 1.639 55.473 54.000 -0.276 0.000 0.835 96 D CB 0.094 40.914 40.800 0.033 0.000 1.086 96 D HN -0.052 8.274 8.370 0.183 0.154 0.510 97 T N -2.061 112.545 114.554 0.086 0.000 2.815 97 T HA -0.033 4.382 4.350 0.108 0.000 0.244 97 T C 1.600 176.360 174.700 0.101 0.000 1.040 97 T CA 1.509 63.682 62.100 0.122 0.000 1.176 97 T CB 1.069 70.062 68.868 0.208 0.000 0.880 97 T HN -0.527 7.681 8.240 0.125 0.108 0.414 98 V N 1.142 121.138 119.914 0.137 0.000 2.423 98 V HA -0.251 3.931 4.120 0.103 0.000 0.233 98 V C 1.045 177.242 176.094 0.173 0.000 1.067 98 V CA 2.174 64.562 62.300 0.146 0.000 1.073 98 V CB -0.372 31.556 31.823 0.176 0.000 0.715 98 V HN 0.277 8.956 8.190 0.164 -0.391 0.485 99 F N 1.154 121.162 119.950 0.098 0.000 2.043 99 F HA -0.384 4.210 4.527 0.112 0.000 0.297 99 F C 0.567 176.413 175.800 0.077 0.000 1.118 99 F CA 4.615 62.689 58.000 0.123 0.000 1.202 99 F CB -0.752 38.381 39.000 0.221 0.000 0.965 99 F HN -0.290 8.249 8.300 0.398 0.000 0.482 100 T N -3.781 110.855 114.554 0.137 0.000 3.026 100 T HA -0.294 4.019 4.350 -0.062 0.000 0.271 100 T C 0.292 174.932 174.700 -0.101 0.000 1.149 100 T CA 2.677 64.733 62.100 -0.073 0.000 1.088 100 T CB -0.668 68.031 68.868 -0.281 0.000 0.857 100 T HN 0.008 8.389 8.240 0.235 0.000 0.551 101 K N -1.157 119.203 120.400 -0.068 0.000 2.362 101 K HA 0.163 4.441 4.320 -0.070 0.000 0.203 101 K C 1.030 177.581 176.600 -0.081 0.000 1.198 101 K CA 0.638 56.889 56.287 -0.060 0.000 0.908 101 K CB 2.520 35.010 32.500 -0.017 0.000 1.236 101 K HN -0.331 7.667 8.250 -0.033 0.232 0.487 102 I N -3.913 116.599 120.570 -0.096 0.000 3.764 102 I HA 0.054 4.173 4.170 -0.086 0.000 0.312 102 I C -1.003 174.959 176.117 -0.258 0.000 1.340 102 I CA -0.120 61.107 61.300 -0.121 0.000 1.195 102 I CB -0.266 37.700 38.000 -0.057 0.000 1.068 102 I HN 0.026 8.196 8.210 -0.066 0.000 0.421 103 D N 0.782 120.992 120.400 -0.317 0.000 2.339 103 D HA 0.001 4.242 4.640 -0.665 0.000 0.245 103 D C 0.013 176.184 176.300 -0.216 0.000 1.115 103 D CA 0.013 53.757 54.000 -0.426 0.000 0.917 103 D CB 0.701 41.289 40.800 -0.353 0.000 1.192 103 D HN -0.584 7.548 8.370 -0.236 0.096 0.428 104 T N -2.630 111.813 114.554 -0.184 0.000 3.367 104 T HA -0.024 4.274 4.350 -0.086 0.000 0.330 104 T C 1.020 175.680 174.700 -0.065 0.000 1.269 104 T CA -0.412 61.630 62.100 -0.097 0.000 0.912 104 T CB 0.567 69.390 68.868 -0.074 0.000 2.087 104 T HN -0.015 8.084 8.240 -0.235 0.000 0.562 105 N N -0.153 118.522 118.700 -0.041 0.000 2.441 105 N HA -0.098 4.623 4.740 -0.032 0.000 0.225 105 N C -0.191 175.312 175.510 -0.012 0.000 1.208 105 N CA -0.054 52.980 53.050 -0.027 0.000 0.847 105 N CB -1.896 36.580 38.487 -0.018 0.000 1.121 105 N HN 0.232 8.590 8.380 -0.037 0.000 0.479 106 G N -1.899 106.896 108.800 -0.008 0.000 2.232 106 G HA2 -0.451 3.547 3.960 0.063 0.000 0.226 106 G HA3 -0.451 3.541 3.960 0.053 0.000 0.226 106 G C 0.709 175.646 174.900 0.061 0.000 0.996 106 G CA 0.289 45.417 45.100 0.046 0.000 0.626 106 G HN -0.032 8.084 8.290 -0.031 0.155 0.509 107 I N 3.707 124.281 120.570 0.008 0.000 2.132 107 I HA -0.574 3.582 4.170 -0.025 0.000 0.238 107 I C 1.255 177.346 176.117 -0.044 0.000 1.012 107 I CA 2.688 63.975 61.300 -0.022 0.000 1.288 107 I CB -1.295 36.688 38.000 -0.029 0.000 0.997 107 I HN -0.669 7.609 8.210 -0.005 -0.071 0.402 108 G N -2.154 106.640 108.800 -0.010 0.000 2.574 108 G HA2 -0.442 3.734 3.960 0.055 0.000 0.220 108 G HA3 -0.442 3.630 3.960 0.188 0.000 0.220 108 G C 0.983 175.891 174.900 0.014 0.000 1.173 108 G CA 2.443 47.597 45.100 0.089 0.000 0.772 108 G HN -0.474 7.799 8.290 -0.028 0.000 0.585 109 Y N 1.614 121.904 120.300 -0.017 0.000 2.242 109 Y HA -0.339 4.137 4.550 -0.122 0.000 0.291 109 Y C 1.045 176.870 175.900 -0.126 0.000 1.137 109 Y CA 2.647 60.715 58.100 -0.054 0.000 1.181 109 Y CB 0.006 38.499 38.460 0.055 0.000 0.989 109 Y HN -0.740 7.600 8.280 0.224 0.074 0.527 110 Q N -3.641 116.129 119.800 -0.050 0.000 2.224 110 Q HA -0.236 4.034 4.340 -0.117 0.000 0.203 110 Q C 1.791 177.659 176.000 -0.221 0.000 0.970 110 Q CA 2.101 57.838 55.803 -0.110 0.000 0.865 110 Q CB 0.396 29.122 28.738 -0.020 0.000 0.922 110 Q HN 0.078 8.194 8.270 0.076 0.200 0.445 111 Q N -3.126 116.488 119.800 -0.310 0.000 2.442 111 Q HA 0.081 4.262 4.340 -0.266 0.000 0.228 111 Q C 1.142 176.864 176.000 -0.463 0.000 0.902 111 Q CA 0.471 56.019 55.803 -0.425 0.000 0.933 111 Q CB 2.047 30.350 28.738 -0.726 0.000 1.071 111 Q HN 0.147 8.115 8.270 -0.284 0.132 0.562 112 G N -0.382 108.045 108.800 -0.620 0.000 2.159 112 G HA2 -0.360 2.581 3.960 -1.698 0.000 0.227 112 G HA3 -0.360 3.311 3.960 -0.482 0.000 0.227 112 G C -1.955 172.681 174.900 -0.441 0.000 0.986 112 G CA 0.295 44.904 45.100 -0.818 0.000 0.651 112 G HN 0.563 8.379 8.290 -0.603 0.112 0.523 113 H N -4.660 114.265 119.070 -0.242 0.000 2.967 113 H HA 0.422 4.996 4.556 -0.037 -0.040 0.318 113 H C -2.777 172.603 175.328 0.086 0.000 1.375 113 H CA -1.230 54.791 56.048 -0.043 0.000 1.132 113 H CB 2.215 31.959 29.762 -0.030 0.000 1.848 113 H HN -0.923 6.915 8.280 -0.634 0.062 0.524 114 L N -2.309 119.122 121.223 0.347 0.000 2.765 114 L HA 0.348 4.830 4.340 0.236 0.000 0.263 114 L C -2.809 174.209 176.870 0.245 0.000 1.068 114 L CA -0.886 54.123 54.840 0.282 0.000 0.903 114 L CB 4.753 46.991 42.059 0.299 0.000 1.512 114 L HN 0.867 9.189 8.230 0.344 0.115 0.404 115 N N 1.208 120.015 118.700 0.177 0.000 2.446 115 N HA 0.743 5.811 4.740 0.142 -0.243 0.265 115 N C -1.150 174.436 175.510 0.127 0.000 0.975 115 N CA -0.999 52.133 53.050 0.136 0.000 0.928 115 N CB 1.534 40.080 38.487 0.099 0.000 1.160 115 N HN 0.247 8.718 8.380 0.151 0.000 0.495 116 V N 0.858 120.860 119.914 0.145 0.000 3.156 116 V HA 0.796 5.069 4.120 0.109 -0.087 0.311 116 V C -2.636 173.523 176.094 0.107 0.000 1.208 116 V CA -3.412 58.974 62.300 0.142 0.000 1.063 116 V CB 3.536 35.484 31.823 0.208 0.000 1.098 116 V HN 0.358 8.644 8.190 0.159 0.000 0.452 117 N N -0.124 118.631 118.700 0.092 0.000 2.346 117 N HA 0.511 5.197 4.740 -0.091 0.000 0.289 117 N C -1.743 173.813 175.510 0.076 0.000 1.027 117 N CA -0.312 52.741 53.050 0.006 0.000 0.864 117 N CB 4.424 42.911 38.487 -0.000 0.000 1.370 117 N HN 0.102 8.550 8.380 0.112 0.000 0.481 118 Y N 1.236 121.591 120.300 0.091 0.000 2.442 118 Y HA 0.921 5.708 4.550 0.060 -0.201 0.344 118 Y C -2.476 173.489 175.900 0.108 0.000 0.976 118 Y CA -3.054 55.095 58.100 0.083 0.000 1.040 118 Y CB 2.250 40.761 38.460 0.085 0.000 1.228 118 Y HN 0.138 8.121 8.280 -0.494 0.000 0.451 119 Q N 0.059 120.024 119.800 0.275 0.000 2.356 119 Q HA 0.546 5.188 4.340 0.285 -0.131 0.270 119 Q C -0.747 175.463 176.000 0.350 0.000 1.058 119 Q CA -1.834 54.130 55.803 0.268 0.000 0.802 119 Q CB 3.925 32.740 28.738 0.129 0.000 1.303 119 Q HN 0.146 8.554 8.270 0.229 0.000 0.444 120 F N 3.397 123.375 119.950 0.047 0.000 2.543 120 F HA 0.168 4.783 4.527 -0.046 -0.115 0.375 120 F C 0.570 176.370 175.800 0.000 0.000 1.075 120 F CA 0.338 58.333 58.000 -0.008 0.000 1.225 120 F CB -0.068 38.922 39.000 -0.016 0.000 1.099 120 F HN -0.159 8.523 8.300 0.636 0.000 0.561 121 V N 5.184 125.161 119.914 0.105 0.000 2.656 121 V HA 0.125 4.301 4.120 0.093 0.000 0.307 121 V C -2.170 173.954 176.094 0.050 0.000 1.051 121 V CA -2.204 60.139 62.300 0.072 0.000 0.893 121 V CB 4.861 36.711 31.823 0.045 0.000 0.999 121 V HN 0.715 8.790 8.190 0.001 0.116 0.426 122 D N 5.348 125.788 120.400 0.066 0.000 2.277 122 D HA 0.126 4.803 4.640 0.060 0.000 0.249 122 D C -0.488 175.859 176.300 0.078 0.000 1.134 122 D CA 0.138 54.178 54.000 0.067 0.000 0.863 122 D CB 1.641 42.482 40.800 0.069 0.000 1.143 122 D HN 0.233 8.645 8.370 0.071 0.000 0.458 123 c N 3.536 122.193 118.600 0.095 0.000 2.594 123 c HA -0.071 4.591 4.570 0.154 0.000 0.265 123 c C -0.280 173.913 174.090 0.172 0.000 1.351 123 c CA -0.657 55.767 56.329 0.159 0.000 1.744 123 c CB -0.147 42.495 42.510 0.219 0.000 1.890 123 c HN 0.666 8.947 8.230 0.086 0.000 0.551 124 R N 0.890 121.471 120.500 0.135 0.000 2.800 124 R HA -0.449 3.951 4.340 0.100 0.000 0.246 124 R C -1.517 174.862 176.300 0.131 0.000 0.855 124 R CA 1.088 57.255 56.100 0.112 0.000 0.631 124 R CB -1.476 28.871 30.300 0.079 0.000 1.386 124 R HN -0.150 8.448 8.270 0.118 -0.257 0.519 125 D N 0.000 120.508 120.400 0.179 0.000 6.856 125 D HA 0.000 4.756 4.640 0.194 0.000 0.175 125 D CA 0.000 54.126 54.000 0.210 0.000 0.868 125 D CB 0.000 41.043 40.800 0.405 0.000 0.688 125 D HN 0.000 8.488 8.370 0.196 0.000 0.683