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 1ieh_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVQLQASGGG LVQPGGSLRV ScAASGFTFS SYHMAWVRQA PGKGLEWVST DATA SEQUENCE INPGDGSTYY ADSVKGRFTI SRDNAKNTLY LQMNSLKSED TAVYYcAKYS DATA SEQUENCE GGALDAWGQG TQVTVSSQSE QKLISEEDLN HHHHH 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 D HA 0.000 4.542 4.640 -0.163 0.000 0.175 1 D C 0.000 176.133 176.300 -0.278 0.000 2.045 1 D CA 0.000 53.861 54.000 -0.231 0.000 0.868 1 D CB 0.000 40.670 40.800 -0.216 0.000 0.688 2 V N 2.310 121.945 119.914 -0.464 0.000 2.378 2 V HA 0.169 4.122 4.120 -0.279 0.000 0.288 2 V C -1.497 174.249 176.094 -0.581 0.000 1.016 2 V CA -0.748 61.283 62.300 -0.449 0.000 0.840 2 V CB 1.229 32.850 31.823 -0.336 0.000 0.994 2 V HN -0.331 7.482 8.190 -0.629 0.000 0.431 3 Q N 7.260 126.905 119.800 -0.258 0.000 2.353 3 Q HA 0.310 4.617 4.340 -0.055 0.000 0.268 3 Q C -2.037 173.984 176.000 0.034 0.000 1.045 3 Q CA -1.099 54.650 55.803 -0.090 0.000 0.811 3 Q CB 3.228 31.911 28.738 -0.092 0.000 1.305 3 Q HN 0.258 8.404 8.270 -0.207 0.000 0.447 4 L N 0.625 121.947 121.223 0.166 0.000 2.283 4 L HA 0.471 4.829 4.340 0.029 0.000 0.259 4 L C -1.308 175.613 176.870 0.086 0.000 1.027 4 L CA -1.807 53.092 54.840 0.097 0.000 0.828 4 L CB 3.132 45.254 42.059 0.106 0.000 1.380 4 L HN -0.207 8.199 8.230 0.293 0.000 0.425 5 Q N -0.578 119.251 119.800 0.049 0.000 2.323 5 Q HA 0.336 4.812 4.340 0.086 -0.085 0.271 5 Q C -2.808 173.220 176.000 0.047 0.000 1.048 5 Q CA -1.299 54.538 55.803 0.058 0.000 0.792 5 Q CB 4.307 33.071 28.738 0.043 0.000 1.280 5 Q HN 0.075 8.361 8.270 0.028 0.000 0.441 6 A N 4.385 127.256 122.820 0.084 0.000 2.380 6 A HA 0.467 4.949 4.320 0.094 -0.105 0.315 6 A C -1.545 176.110 177.584 0.118 0.000 1.101 6 A CA -1.381 50.726 52.037 0.116 0.000 0.771 6 A CB 2.824 21.923 19.000 0.166 0.000 1.287 6 A HN 0.274 8.595 8.150 0.113 -0.103 0.436 7 S N 1.196 116.968 115.700 0.120 0.000 2.669 7 S HA 0.174 4.680 4.470 0.060 0.000 0.266 7 S C -0.581 174.040 174.600 0.035 0.000 1.149 7 S CA -0.261 57.978 58.200 0.065 0.000 0.842 7 S CB 2.992 66.218 63.200 0.043 0.000 1.160 7 S HN 0.579 8.985 8.310 0.159 0.000 0.487 8 G N -0.611 108.193 108.800 0.006 0.000 2.168 8 G HA2 -0.230 3.727 3.960 -0.006 0.000 0.197 8 G HA3 -0.230 3.719 3.960 -0.020 0.000 0.197 8 G C 0.113 174.986 174.900 -0.045 0.000 0.997 8 G CA -0.204 44.887 45.100 -0.016 0.000 0.658 8 G HN 0.299 8.596 8.290 0.011 0.000 0.513 9 G N -1.005 107.769 108.800 -0.045 0.000 2.432 9 G HA2 0.026 3.920 3.960 -0.109 0.000 0.239 9 G HA3 0.026 4.119 3.960 -0.048 -0.162 0.239 9 G C -0.773 174.102 174.900 -0.042 0.000 1.291 9 G CA -0.139 44.923 45.100 -0.063 0.000 0.863 9 G HN -0.646 7.630 8.290 -0.023 0.000 0.560 10 G N -0.193 108.577 108.800 -0.049 0.000 2.921 10 G HA2 0.111 4.058 3.960 -0.020 0.000 0.291 10 G HA3 0.111 4.051 3.960 -0.032 0.000 0.291 10 G C -2.233 172.653 174.900 -0.025 0.000 1.370 10 G CA -0.619 44.462 45.100 -0.031 0.000 0.847 10 G HN 0.071 8.319 8.290 -0.071 0.000 0.532 11 L N 0.715 121.928 121.223 -0.017 0.000 2.294 11 L HA 0.802 5.358 4.340 -0.009 -0.222 0.283 11 L C 0.362 177.224 176.870 -0.014 0.000 1.015 11 L CA -1.101 53.732 54.840 -0.011 0.000 0.831 11 L CB 0.185 42.241 42.059 -0.006 0.000 1.217 11 L HN 0.143 8.364 8.230 -0.016 0.000 0.420 12 V N 2.147 122.052 119.914 -0.015 0.000 3.229 12 V HA 0.515 4.624 4.120 -0.018 0.000 0.310 12 V C -2.138 173.948 176.094 -0.013 0.000 1.206 12 V CA -2.428 59.861 62.300 -0.017 0.000 1.051 12 V CB 2.809 34.618 31.823 -0.024 0.000 1.183 12 V HN 0.308 8.491 8.190 -0.012 0.000 0.466 13 Q N -1.657 118.133 119.800 -0.017 0.000 2.348 13 Q HA 0.942 5.540 4.340 -0.011 -0.265 0.271 13 Q C -2.067 173.921 176.000 -0.021 0.000 1.067 13 Q CA -3.683 52.111 55.803 -0.016 0.000 0.839 13 Q CB 1.689 30.418 28.738 -0.016 0.000 1.354 13 Q HN 0.133 8.390 8.270 -0.021 0.000 0.447 14 P HA -0.334 4.070 4.420 -0.026 0.000 0.250 14 P C -0.905 176.375 177.300 -0.034 0.000 1.198 14 P CA 1.414 64.499 63.100 -0.025 0.000 1.118 14 P CB -1.076 30.613 31.700 -0.019 0.000 1.208 15 G N 2.885 111.658 108.800 -0.046 0.000 2.155 15 G HA2 -0.185 3.736 3.960 -0.066 0.000 0.130 15 G HA3 -0.185 3.748 3.960 -0.045 0.000 0.130 15 G C -0.608 174.262 174.900 -0.050 0.000 1.027 15 G CA -0.453 44.616 45.100 -0.053 0.000 0.705 15 G HN -0.015 8.246 8.290 -0.049 0.000 0.496 16 G N 0.127 108.898 108.800 -0.047 0.000 2.975 16 G HA2 0.297 4.234 3.960 -0.039 0.000 0.159 16 G HA3 0.297 4.235 3.960 -0.036 0.000 0.159 16 G C -2.346 172.524 174.900 -0.050 0.000 1.525 16 G CA -0.812 44.262 45.100 -0.042 0.000 1.075 16 G HN 0.211 8.474 8.290 -0.046 0.000 0.574 17 S N -0.468 115.205 115.700 -0.044 0.000 2.563 17 S HA 0.537 5.268 4.470 -0.054 -0.293 0.279 17 S C -1.429 173.146 174.600 -0.042 0.000 1.155 17 S CA -0.202 57.970 58.200 -0.046 0.000 0.928 17 S CB 2.724 65.899 63.200 -0.041 0.000 1.107 17 S HN -0.148 8.139 8.310 -0.038 0.000 0.462 18 L N 2.852 124.045 121.223 -0.050 0.000 2.385 18 L HA 0.305 4.613 4.340 -0.053 0.000 0.273 18 L C -2.037 174.784 176.870 -0.082 0.000 0.990 18 L CA -0.450 54.350 54.840 -0.067 0.000 0.821 18 L CB 3.927 45.931 42.059 -0.092 0.000 1.279 18 L HN 0.225 8.322 8.230 -0.048 0.105 0.412 19 R N 6.838 127.301 120.500 -0.061 0.000 2.233 19 R HA 0.439 4.906 4.340 -0.048 -0.156 0.334 19 R C -1.080 175.184 176.300 -0.061 0.000 1.037 19 R CA -0.733 55.345 56.100 -0.036 0.000 0.920 19 R CB 0.383 30.699 30.300 0.026 0.000 1.137 19 R HN 0.388 8.630 8.270 -0.047 0.000 0.492 20 V N 3.784 123.597 119.914 -0.168 0.000 2.732 20 V HA 0.491 4.536 4.120 -0.126 0.000 0.310 20 V C -2.286 173.731 176.094 -0.127 0.000 1.053 20 V CA -2.274 59.892 62.300 -0.222 0.000 0.957 20 V CB 3.040 34.564 31.823 -0.499 0.000 1.018 20 V HN 0.146 8.199 8.190 -0.228 0.000 0.452 21 S N 0.603 116.295 115.700 -0.013 0.000 2.651 21 S HA 0.796 5.527 4.470 0.068 -0.220 0.279 21 S C -2.124 172.587 174.600 0.186 0.000 1.148 21 S CA -1.819 56.345 58.200 -0.059 0.000 0.837 21 S CB 2.910 65.715 63.200 -0.659 0.000 1.138 21 S HN 0.101 8.413 8.310 0.004 0.000 0.478 22 c N 0.935 119.552 118.600 0.029 0.000 2.522 22 c HA 0.571 5.265 4.570 0.016 -0.114 0.344 22 c C -1.331 172.724 174.090 -0.057 0.000 1.104 22 c CA -0.257 56.051 56.329 -0.035 0.000 1.317 22 c CB 2.083 44.424 42.510 -0.282 0.000 1.896 22 c HN 0.341 8.403 8.230 -0.137 0.086 0.443 23 A N 8.342 131.139 122.820 -0.037 0.000 2.343 23 A HA 0.508 4.958 4.320 -0.028 -0.146 0.305 23 A C -1.362 176.232 177.584 0.018 0.000 1.308 23 A CA -1.105 50.923 52.037 -0.015 0.000 0.949 23 A CB 1.038 20.026 19.000 -0.021 0.000 1.148 23 A HN 0.247 8.381 8.150 -0.026 0.000 0.545 24 A N 3.476 126.340 122.820 0.072 0.000 2.252 24 A HA 0.161 4.461 4.320 -0.033 0.000 0.305 24 A C -0.873 176.651 177.584 -0.100 0.000 1.097 24 A CA -0.949 51.071 52.037 -0.028 0.000 0.849 24 A CB 1.630 20.547 19.000 -0.137 0.000 1.142 24 A HN -0.084 8.169 8.150 0.172 0.000 0.499 25 S N -0.519 115.059 115.700 -0.204 0.000 2.614 25 S HA 0.127 4.500 4.470 -0.163 0.000 0.259 25 S C -1.123 173.332 174.600 -0.242 0.000 1.118 25 S CA 0.154 58.245 58.200 -0.181 0.000 1.065 25 S CB 0.771 63.913 63.200 -0.095 0.000 1.121 25 S HN 0.195 8.361 8.310 -0.240 0.000 0.458 26 G N 4.840 113.470 108.800 -0.284 0.000 3.609 26 G HA2 -0.100 3.780 3.960 -0.133 0.000 0.219 26 G HA3 -0.100 3.723 3.960 -0.227 0.000 0.219 26 G C -1.886 172.917 174.900 -0.161 0.000 0.951 26 G CA 0.385 45.355 45.100 -0.217 0.000 0.867 26 G HN 0.412 8.536 8.290 -0.276 0.000 0.478 27 F N -2.816 117.019 119.950 -0.191 0.000 3.129 27 F HA 0.522 4.943 4.527 -0.177 0.000 0.326 27 F C -2.350 173.416 175.800 -0.055 0.000 1.202 27 F CA -1.656 56.186 58.000 -0.264 0.000 0.929 27 F CB 0.383 38.864 39.000 -0.865 0.000 1.473 27 F HN -0.700 7.161 8.300 -0.732 0.000 0.512 28 T N -0.330 114.585 114.554 0.603 0.000 2.856 28 T HA 0.328 4.943 4.350 0.441 0.000 0.283 28 T C -0.253 174.842 174.700 0.659 0.000 1.008 28 T CA -1.344 61.074 62.100 0.530 0.000 0.997 28 T CB 2.095 71.176 68.868 0.354 0.000 0.992 28 T HN -0.159 8.463 8.240 0.637 0.000 0.454 29 F N 3.363 123.535 119.950 0.370 0.000 2.163 29 F HA -0.203 4.600 4.527 0.460 0.000 0.297 29 F C 0.801 176.715 175.800 0.191 0.000 1.094 29 F CA 3.224 61.417 58.000 0.321 0.000 1.290 29 F CB 0.209 39.344 39.000 0.226 0.000 1.017 29 F HN 0.380 9.174 8.300 0.824 0.000 0.483 30 S N -4.848 111.052 115.700 0.334 0.000 2.942 30 S HA -0.114 4.449 4.470 0.155 0.000 0.244 30 S C -0.527 174.131 174.600 0.097 0.000 1.011 30 S CA 0.774 59.080 58.200 0.178 0.000 1.102 30 S CB -0.502 62.786 63.200 0.147 0.000 0.812 30 S HN 0.035 8.568 8.310 0.372 0.000 0.486 31 S N -1.193 114.555 115.700 0.081 0.000 2.597 31 S HA 0.080 4.485 4.470 -0.109 0.000 0.275 31 S C -0.962 173.446 174.600 -0.320 0.000 1.040 31 S CA 0.661 58.828 58.200 -0.055 0.000 1.187 31 S CB 1.393 64.645 63.200 0.086 0.000 0.988 31 S HN -0.840 7.414 8.310 0.148 0.145 0.490 32 Y N 1.238 121.336 120.300 -0.336 0.000 2.528 32 Y HA 0.046 4.256 4.550 -0.566 0.000 0.335 32 Y C -0.803 174.787 175.900 -0.517 0.000 1.093 32 Y CA -0.311 57.431 58.100 -0.597 0.000 1.134 32 Y CB 2.605 40.330 38.460 -1.224 0.000 1.253 32 Y HN -0.486 7.870 8.280 0.126 0.000 0.478 33 H N -0.236 118.769 119.070 -0.109 0.000 2.580 33 H HA 0.214 4.760 4.556 -0.016 0.000 0.322 33 H C -0.256 175.055 175.328 -0.028 0.000 1.082 33 H CA -0.087 55.936 56.048 -0.043 0.000 1.383 33 H CB 0.619 30.368 29.762 -0.022 0.000 1.450 33 H HN 0.338 8.638 8.280 0.033 0.000 0.505 34 M N 2.183 121.848 119.600 0.108 0.000 2.691 34 M HA 0.829 5.522 4.480 0.063 -0.175 0.293 34 M C -2.070 174.309 176.300 0.132 0.000 1.259 34 M CA -1.224 54.120 55.300 0.072 0.000 0.827 34 M CB 5.731 38.313 32.600 -0.028 0.000 1.753 34 M HN -0.388 7.974 8.290 0.120 0.000 0.465 35 A N -2.044 120.840 122.820 0.107 0.000 2.610 35 A HA 0.501 5.073 4.320 0.295 -0.076 0.291 35 A C -2.774 174.879 177.584 0.115 0.000 1.086 35 A CA -0.443 51.747 52.037 0.254 0.000 0.677 35 A CB 3.351 22.664 19.000 0.522 0.000 1.278 35 A HN 0.564 8.711 8.150 -0.005 0.000 0.414 36 W N -0.437 120.988 121.300 0.208 0.000 2.318 36 W HA 0.588 5.508 4.660 0.141 -0.176 0.315 36 W C -0.546 176.027 176.519 0.090 0.000 1.033 36 W CA -1.178 56.243 57.345 0.126 0.000 1.275 36 W CB 2.581 32.078 29.460 0.062 0.000 1.250 36 W HN 0.621 8.958 8.180 0.443 0.108 0.421 37 V N -1.651 118.494 119.914 0.386 0.000 3.096 37 V HA 1.011 5.398 4.120 0.156 -0.173 0.319 37 V C -1.608 174.502 176.094 0.026 0.000 1.082 37 V CA -3.125 59.306 62.300 0.218 0.000 1.022 37 V CB 3.294 35.243 31.823 0.211 0.000 1.103 37 V HN 1.011 9.421 8.190 0.366 0.000 0.455 38 R N -0.153 120.229 120.500 -0.196 0.000 2.740 38 R HA 0.781 4.919 4.340 -0.719 -0.229 0.273 38 R C -2.345 173.836 176.300 -0.198 0.000 0.998 38 R CA -1.631 54.107 56.100 -0.604 0.000 0.900 38 R CB 4.341 33.846 30.300 -1.326 0.000 1.223 38 R HN 0.600 8.721 8.270 -0.076 0.103 0.466 39 Q N 3.275 122.993 119.800 -0.137 0.000 2.350 39 Q HA 0.241 4.579 4.340 -0.004 0.000 0.255 39 Q C -1.915 174.082 176.000 -0.005 0.000 0.951 39 Q CA -0.853 54.959 55.803 0.015 0.000 0.751 39 Q CB 3.351 32.196 28.738 0.179 0.000 1.296 39 Q HN 0.486 8.491 8.270 -0.273 0.102 0.453 40 A N 7.053 129.866 122.820 -0.011 0.000 2.327 40 A HA 0.126 4.454 4.320 0.013 0.000 0.255 40 A C -1.570 176.030 177.584 0.028 0.000 1.099 40 A CA -1.633 50.411 52.037 0.012 0.000 0.801 40 A CB -1.400 17.610 19.000 0.017 0.000 1.062 40 A HN 0.249 8.388 8.150 -0.018 0.000 0.496 41 P HA -0.230 4.212 4.420 0.036 0.000 0.220 41 P C 0.325 177.643 177.300 0.029 0.000 1.000 41 P CA 1.250 64.368 63.100 0.032 0.000 1.063 41 P CB -1.006 30.711 31.700 0.028 0.000 1.023 42 G N 2.072 110.892 108.800 0.033 0.000 4.315 42 G HA2 -0.440 3.537 3.960 0.028 0.000 0.280 42 G HA3 -0.440 3.534 3.960 0.023 0.000 0.280 42 G C -0.665 174.251 174.900 0.027 0.000 1.649 42 G CA -0.386 44.731 45.100 0.028 0.000 1.108 42 G HN 0.075 8.390 8.290 0.041 0.000 0.667 43 K N 1.819 122.232 120.400 0.022 0.000 2.284 43 K HA -0.333 3.998 4.320 0.018 0.000 0.253 43 K C -0.215 176.394 176.600 0.016 0.000 1.569 43 K CA 1.459 57.757 56.287 0.019 0.000 0.772 43 K CB -0.198 32.313 32.500 0.019 0.000 0.801 43 K HN -0.198 8.065 8.250 0.021 0.000 0.913 44 G N -2.452 106.357 108.800 0.014 0.000 4.908 44 G HA2 0.096 4.056 3.960 -0.000 0.000 0.267 44 G HA3 0.096 4.059 3.960 0.005 0.000 0.267 44 G C -1.364 173.538 174.900 0.004 0.000 0.958 44 G CA -0.513 44.590 45.100 0.006 0.000 0.743 44 G HN 0.292 8.592 8.290 0.017 0.000 0.410 45 L N -1.082 120.151 121.223 0.016 0.000 0.595 45 L HA -0.414 4.188 4.340 0.049 -0.232 0.356 45 L C -1.706 175.187 176.870 0.037 0.000 1.004 45 L CA 0.698 55.554 54.840 0.028 0.000 1.223 45 L CB 0.534 42.589 42.059 -0.008 0.000 0.049 45 L HN -0.302 7.942 8.230 0.023 0.000 0.097 46 E N 2.415 122.642 120.200 0.046 0.000 2.290 46 E HA 0.287 4.706 4.350 0.115 0.000 0.274 46 E C -1.833 174.847 176.600 0.134 0.000 0.889 46 E CA -1.488 54.961 56.400 0.082 0.000 0.760 46 E CB 3.832 33.555 29.700 0.038 0.000 1.206 46 E HN 0.183 8.560 8.360 0.029 0.000 0.419 47 W N 8.100 129.429 121.300 0.050 0.000 2.546 47 W HA -0.045 4.670 4.660 0.091 0.000 0.323 47 W C -1.558 175.032 176.519 0.119 0.000 1.272 47 W CA 0.632 58.033 57.345 0.094 0.000 1.404 47 W CB -0.217 29.325 29.460 0.138 0.000 1.411 47 W HN 0.530 8.931 8.180 0.369 0.000 0.480 48 V N 7.053 126.720 119.914 -0.412 0.000 2.331 48 V HA -0.186 3.726 4.120 -0.346 0.000 0.242 48 V C -0.620 174.972 176.094 -0.836 0.000 1.034 48 V CA 2.866 64.900 62.300 -0.444 0.000 1.027 48 V CB 1.030 32.771 31.823 -0.136 0.000 0.667 48 V HN 0.465 8.487 8.190 -0.119 0.096 0.457 49 S N -5.126 110.143 115.700 -0.717 0.000 2.564 49 S HA 0.545 4.496 4.470 -1.068 -0.123 0.274 49 S C -2.010 172.679 174.600 0.149 0.000 1.124 49 S CA -0.485 57.314 58.200 -0.668 0.000 0.869 49 S CB 3.739 66.566 63.200 -0.622 0.000 1.105 49 S HN -0.517 7.592 8.310 -0.336 0.000 0.472 50 T N 3.286 118.019 114.554 0.298 0.000 2.921 50 T HA 0.574 5.281 4.350 0.361 -0.141 0.297 50 T C -2.490 172.317 174.700 0.179 0.000 1.013 50 T CA -0.469 61.861 62.100 0.383 0.000 0.990 50 T CB 2.753 71.726 68.868 0.175 0.000 1.023 50 T HN 0.719 8.919 8.240 -0.067 0.000 0.447 51 I N 5.667 126.333 120.570 0.160 0.000 2.493 51 I HA 0.273 4.520 4.170 0.128 0.000 0.298 51 I C -2.938 173.268 176.117 0.149 0.000 0.998 51 I CA -2.052 59.340 61.300 0.153 0.000 1.137 51 I CB 3.862 41.974 38.000 0.186 0.000 1.310 51 I HN 0.178 8.490 8.210 0.169 0.000 0.445 52 N N 7.541 126.323 118.700 0.137 0.000 2.400 52 N HA 0.367 5.182 4.740 0.124 0.000 0.288 52 N C -2.275 173.273 175.510 0.063 0.000 1.024 52 N CA -3.013 50.111 53.050 0.124 0.000 0.894 52 N CB 2.085 40.683 38.487 0.184 0.000 1.173 52 N HN -0.253 8.194 8.380 0.113 0.000 0.487 53 P HA 0.109 4.559 4.420 0.049 0.000 0.280 53 P C -0.482 176.817 177.300 -0.001 0.000 1.244 53 P CA -0.093 63.004 63.100 -0.004 0.000 0.784 53 P CB 0.536 32.189 31.700 -0.078 0.000 0.913 54 G N 5.356 114.170 108.800 0.023 0.000 3.185 54 G HA2 -0.325 3.648 3.960 0.021 0.000 0.242 54 G HA3 -0.325 3.642 3.960 0.011 0.000 0.242 54 G C 0.028 174.944 174.900 0.027 0.000 1.754 54 G CA 0.200 45.312 45.100 0.020 0.000 1.225 54 G HN 0.147 8.461 8.290 0.040 0.000 0.539 55 D N 4.303 124.719 120.400 0.027 0.000 2.088 55 D HA -0.113 4.541 4.640 0.023 0.000 0.191 55 D C 1.293 177.609 176.300 0.027 0.000 0.992 55 D CA 1.353 55.369 54.000 0.026 0.000 0.831 55 D CB 0.523 41.340 40.800 0.028 0.000 0.973 55 D HN 0.075 8.461 8.370 0.027 0.000 0.447 56 G N -3.594 105.223 108.800 0.029 0.000 2.321 56 G HA2 -0.233 3.754 3.960 0.044 0.000 0.174 56 G HA3 -0.233 3.742 3.960 0.026 0.000 0.174 56 G C -0.538 174.357 174.900 -0.008 0.000 1.008 56 G CA -0.367 44.749 45.100 0.027 0.000 0.739 56 G HN -0.500 7.981 8.290 0.035 -0.170 0.502 57 S N 2.426 118.108 115.700 -0.031 0.000 2.670 57 S HA -0.221 4.140 4.470 -0.182 0.000 0.308 57 S C -0.973 173.418 174.600 -0.348 0.000 1.232 57 S CA 1.418 59.515 58.200 -0.173 0.000 1.126 57 S CB 0.470 63.626 63.200 -0.074 0.000 0.897 57 S HN -0.111 8.204 8.310 0.009 0.000 0.508 58 T N 3.846 118.160 114.554 -0.399 0.000 2.859 58 T HA 0.497 4.882 4.350 -0.149 -0.124 0.281 58 T C -0.798 173.640 174.700 -0.438 0.000 1.005 58 T CA -1.040 60.908 62.100 -0.254 0.000 1.025 58 T CB 1.738 70.677 68.868 0.119 0.000 0.977 58 T HN -0.394 7.667 8.240 -0.299 0.000 0.458 59 Y N 2.557 123.009 120.300 0.254 0.000 2.477 59 Y HA 0.308 5.104 4.550 0.410 0.000 0.347 59 Y C -1.583 174.537 175.900 0.368 0.000 0.981 59 Y CA -1.209 57.127 58.100 0.394 0.000 1.033 59 Y CB 3.781 42.447 38.460 0.344 0.000 1.245 59 Y HN 0.246 8.635 8.280 0.182 0.000 0.455 60 Y N 0.122 120.591 120.300 0.283 0.000 2.662 60 Y HA 0.256 4.585 4.550 -0.543 -0.104 0.335 60 Y C -0.145 175.505 175.900 -0.416 0.000 1.066 60 Y CA -1.632 56.332 58.100 -0.226 0.000 1.116 60 Y CB 3.962 42.368 38.460 -0.091 0.000 1.308 60 Y HN 0.116 8.783 8.280 0.646 0.000 0.502 61 A N -1.021 121.516 122.820 -0.472 0.000 2.265 61 A HA -0.167 4.107 4.320 -0.076 0.000 0.213 61 A C -0.410 177.199 177.584 0.042 0.000 1.255 61 A CA 0.386 52.298 52.037 -0.207 0.000 0.862 61 A CB -0.181 18.692 19.000 -0.212 0.000 0.852 61 A HN 0.568 8.439 8.150 -0.465 0.000 0.484 62 D N -3.287 117.168 120.400 0.092 0.000 3.671 62 D HA -0.395 4.301 4.640 0.093 0.000 0.204 62 D C 0.939 177.267 176.300 0.046 0.000 1.267 62 D CA 2.749 56.801 54.000 0.087 0.000 2.305 62 D CB -1.076 39.783 40.800 0.098 0.000 1.237 62 D HN 0.324 8.627 8.370 0.124 0.142 0.443 63 S N 0.491 116.220 115.700 0.048 0.000 2.786 63 S HA -0.071 4.409 4.470 0.017 0.000 0.223 63 S C -0.590 174.036 174.600 0.043 0.000 0.956 63 S CA 1.593 59.815 58.200 0.036 0.000 0.961 63 S CB -0.294 62.933 63.200 0.045 0.000 0.784 63 S HN 0.071 8.330 8.310 0.057 0.086 0.519 64 V N -9.310 110.641 119.914 0.062 0.000 3.509 64 V HA 0.233 4.376 4.120 0.038 0.000 0.286 64 V C -0.372 175.745 176.094 0.038 0.000 1.618 64 V CA -0.535 61.839 62.300 0.122 0.000 1.088 64 V CB 0.100 32.128 31.823 0.341 0.000 0.909 64 V HN -0.382 7.715 8.190 0.058 0.127 0.429 65 K N 3.685 124.021 120.400 -0.106 0.000 2.063 65 K HA -0.284 3.303 4.320 -1.222 0.000 0.208 65 K C 0.902 177.200 176.600 -0.503 0.000 1.048 65 K CA 3.162 59.141 56.287 -0.513 0.000 0.928 65 K CB -0.015 32.326 32.500 -0.265 0.000 0.713 65 K HN -0.705 7.417 8.250 -0.029 0.111 0.442 66 G N -4.899 103.746 108.800 -0.259 0.000 3.605 66 G HA2 0.299 4.118 3.960 -0.236 0.000 0.277 66 G HA3 0.299 4.160 3.960 -0.166 0.000 0.277 66 G C -0.751 174.030 174.900 -0.198 0.000 1.093 66 G CA -0.384 44.589 45.100 -0.212 0.000 0.821 66 G HN 0.243 8.415 8.290 -0.184 0.007 0.532 67 R N 0.670 121.040 120.500 -0.218 0.000 2.107 67 R HA 0.116 4.255 4.340 -0.335 0.000 0.195 67 R C -1.332 174.712 176.300 -0.428 0.000 1.214 67 R CA 0.749 56.634 56.100 -0.358 0.000 1.129 67 R CB 1.888 31.929 30.300 -0.432 0.000 1.045 67 R HN -0.405 7.530 8.270 -0.190 0.221 0.489 68 F N -4.129 115.825 119.950 0.007 0.000 2.440 68 F HA 0.863 5.602 4.527 -0.029 -0.229 0.328 68 F C 0.380 176.267 175.800 0.146 0.000 1.070 68 F CA -1.588 56.435 58.000 0.038 0.000 1.011 68 F CB 2.422 41.452 39.000 0.049 0.000 1.226 68 F HN -0.435 7.908 8.300 0.072 0.000 0.491 69 T N 2.893 117.636 114.554 0.315 0.000 2.815 69 T HA 0.240 4.830 4.350 0.400 0.000 0.289 69 T C -1.597 173.261 174.700 0.264 0.000 1.000 69 T CA -0.113 62.159 62.100 0.286 0.000 0.958 69 T CB 1.667 70.621 68.868 0.143 0.000 0.944 69 T HN 0.212 8.680 8.240 0.271 -0.065 0.442 70 I N 8.616 129.382 120.570 0.326 0.000 2.312 70 I HA 0.425 4.922 4.170 0.303 -0.145 0.290 70 I C -2.139 174.139 176.117 0.270 0.000 1.008 70 I CA -1.195 60.273 61.300 0.278 0.000 1.226 70 I CB 1.097 39.206 38.000 0.180 0.000 1.371 70 I HN 0.039 8.540 8.210 0.485 0.000 0.468 71 S N 8.037 123.914 115.700 0.296 0.000 2.651 71 S HA 0.480 5.080 4.470 0.216 0.000 0.279 71 S C -2.479 172.295 174.600 0.291 0.000 1.148 71 S CA -1.348 56.996 58.200 0.240 0.000 0.837 71 S CB 3.590 66.883 63.200 0.155 0.000 1.138 71 S HN 0.798 9.320 8.310 0.353 0.000 0.478 72 R N -1.196 119.426 120.500 0.204 0.000 2.741 72 R HA 0.360 4.837 4.340 0.227 0.000 0.274 72 R C -2.243 174.080 176.300 0.037 0.000 1.029 72 R CA -0.643 55.543 56.100 0.144 0.000 0.880 72 R CB 2.571 32.969 30.300 0.164 0.000 1.264 72 R HN 0.134 8.499 8.270 0.157 0.000 0.465 73 D N -0.694 119.667 120.400 -0.065 0.000 2.168 73 D HA 0.180 4.811 4.640 -0.014 0.000 0.246 73 D C 0.372 176.675 176.300 0.005 0.000 1.050 73 D CA -0.995 52.980 54.000 -0.041 0.000 0.857 73 D CB 2.414 43.180 40.800 -0.057 0.000 1.169 73 D HN -0.095 8.167 8.370 -0.180 0.000 0.453 74 N N 3.276 122.007 118.700 0.052 0.000 2.521 74 N HA -0.151 4.683 4.740 0.157 0.000 0.188 74 N C -1.571 173.994 175.510 0.093 0.000 1.146 74 N CA 0.666 53.776 53.050 0.100 0.000 0.893 74 N CB 0.092 38.628 38.487 0.082 0.000 0.975 74 N HN 0.330 8.732 8.380 0.036 0.000 0.451 75 A N -4.186 118.667 122.820 0.055 0.000 3.330 75 A HA 0.154 4.521 4.320 0.079 0.000 0.256 75 A C -1.859 175.739 177.584 0.024 0.000 1.185 75 A CA 0.237 52.305 52.037 0.052 0.000 0.940 75 A CB -0.307 18.719 19.000 0.044 0.000 1.397 75 A HN -0.837 7.394 8.150 0.026 -0.065 0.678 76 K N 0.200 120.605 120.400 0.008 0.000 2.353 76 K HA -0.002 4.323 4.320 0.009 0.000 0.168 76 K C -0.410 176.166 176.600 -0.040 0.000 1.921 76 K CA 0.395 56.675 56.287 -0.011 0.000 1.081 76 K CB 1.296 33.789 32.500 -0.013 0.000 1.821 76 K HN 0.207 8.469 8.250 0.020 0.000 0.527 77 N N -0.279 118.378 118.700 -0.072 0.000 2.648 77 N HA -0.300 4.574 4.740 0.223 0.000 0.265 77 N C -2.061 173.314 175.510 -0.224 0.000 1.100 77 N CA 1.215 54.261 53.050 -0.007 0.000 0.715 77 N CB -0.510 38.034 38.487 0.096 0.000 0.881 77 N HN 0.086 8.439 8.380 -0.046 0.000 0.548 78 T N -5.619 108.399 114.554 -0.894 0.000 2.942 78 T HA 0.354 4.751 4.350 -0.247 -0.195 0.327 78 T C -2.333 171.950 174.700 -0.695 0.000 1.360 78 T CA -0.738 61.038 62.100 -0.540 0.000 1.055 78 T CB 4.023 72.784 68.868 -0.179 0.000 1.261 78 T HN -0.301 6.992 8.240 -1.579 0.000 0.485 79 L N 3.428 124.544 121.223 -0.179 0.000 2.342 79 L HA 0.483 4.970 4.340 0.246 0.000 0.276 79 L C -2.245 174.839 176.870 0.356 0.000 0.997 79 L CA -1.050 53.907 54.840 0.197 0.000 0.838 79 L CB 2.771 44.969 42.059 0.232 0.000 1.224 79 L HN 0.371 8.394 8.230 -0.153 0.114 0.416 80 Y N 4.882 125.425 120.300 0.404 0.000 2.496 80 Y HA 0.735 5.673 4.550 0.336 -0.186 0.331 80 Y C -1.289 174.748 175.900 0.228 0.000 1.140 80 Y CA -1.536 56.749 58.100 0.308 0.000 1.166 80 Y CB 3.157 41.686 38.460 0.116 0.000 1.249 80 Y HN 0.793 9.470 8.280 0.662 0.000 0.479 81 L N -0.991 120.245 121.223 0.021 0.000 2.482 81 L HA 0.979 5.641 4.340 -0.004 -0.324 0.263 81 L C -2.253 174.529 176.870 -0.146 0.000 0.957 81 L CA -0.884 53.823 54.840 -0.221 0.000 0.836 81 L CB 5.026 46.529 42.059 -0.927 0.000 1.324 81 L HN 0.611 8.843 8.230 0.004 0.000 0.406 82 Q N 4.749 124.543 119.800 -0.010 0.000 2.340 82 Q HA 0.442 4.907 4.340 -0.025 -0.140 0.259 82 Q C -0.493 175.564 176.000 0.095 0.000 0.964 82 Q CA -1.442 54.370 55.803 0.015 0.000 0.900 82 Q CB 1.618 30.372 28.738 0.026 0.000 1.228 82 Q HN 0.323 8.511 8.270 0.052 0.113 0.449 83 M N 7.771 127.408 119.600 0.061 0.000 2.365 83 M HA 0.169 4.859 4.480 0.349 0.000 0.350 83 M C -1.601 174.654 176.300 -0.075 0.000 1.274 83 M CA -0.090 55.290 55.300 0.133 0.000 1.252 83 M CB -1.249 31.436 32.600 0.141 0.000 1.297 83 M HN 0.655 8.932 8.290 -0.022 0.000 0.438 84 N N 2.790 121.373 118.700 -0.195 0.000 2.402 84 N HA 0.516 5.358 4.740 -0.127 -0.177 0.294 84 N C 0.176 175.534 175.510 -0.252 0.000 1.203 84 N CA -1.403 51.541 53.050 -0.177 0.000 0.838 84 N CB 2.403 40.812 38.487 -0.129 0.000 1.306 84 N HN -0.498 7.720 8.380 -0.269 0.000 0.510 85 S N -1.615 113.982 115.700 -0.172 0.000 3.711 85 S HA -0.365 4.034 4.470 -0.118 0.000 0.374 85 S C -1.014 173.477 174.600 -0.182 0.000 0.969 85 S CA 1.136 59.238 58.200 -0.163 0.000 1.198 85 S CB -0.826 62.270 63.200 -0.173 0.000 0.903 85 S HN 0.390 8.623 8.310 -0.129 0.000 0.493 86 L N -1.929 119.211 121.223 -0.139 0.000 2.476 86 L HA -0.118 4.140 4.340 -0.137 0.000 0.264 86 L C 0.299 177.129 176.870 -0.066 0.000 1.224 86 L CA 0.787 55.566 54.840 -0.101 0.000 0.821 86 L CB 0.175 42.203 42.059 -0.051 0.000 1.101 86 L HN -0.183 7.977 8.230 -0.116 0.000 0.488 87 K N -1.520 118.860 120.400 -0.033 0.000 3.506 87 K HA 0.075 4.383 4.320 -0.020 0.000 0.166 87 K C -0.763 175.842 176.600 0.008 0.000 1.003 87 K CA -0.272 56.004 56.287 -0.018 0.000 0.832 87 K CB 0.123 32.606 32.500 -0.028 0.000 0.733 87 K HN 0.105 8.347 8.250 -0.014 0.000 0.471 88 S N -2.554 113.158 115.700 0.019 0.000 3.146 88 S HA -0.376 4.115 4.470 0.035 0.000 0.285 88 S C 0.092 174.724 174.600 0.054 0.000 1.293 88 S CA 1.574 59.794 58.200 0.033 0.000 1.137 88 S CB -0.693 62.520 63.200 0.022 0.000 1.357 88 S HN 0.184 8.502 8.310 0.013 0.000 0.678 89 E N 0.986 121.229 120.200 0.072 0.000 2.162 89 E HA -0.003 4.399 4.350 0.086 0.000 0.193 89 E C 1.099 177.814 176.600 0.192 0.000 0.953 89 E CA 1.691 58.155 56.400 0.107 0.000 0.849 89 E CB 0.233 29.991 29.700 0.097 0.000 0.810 89 E HN -0.217 8.091 8.360 0.057 0.087 0.470 90 D N -1.979 118.574 120.400 0.254 0.000 2.265 90 D HA -0.184 4.869 4.640 0.688 0.000 0.208 90 D C 0.285 176.771 176.300 0.310 0.000 0.977 90 D CA 1.651 55.910 54.000 0.433 0.000 0.871 90 D CB -0.445 40.587 40.800 0.386 0.000 0.925 90 D HN 0.061 8.535 8.370 0.173 0.000 0.485 91 T N 1.660 116.320 114.554 0.176 0.000 2.800 91 T HA -0.234 4.364 4.350 0.114 -0.180 0.266 91 T C -1.388 173.385 174.700 0.122 0.000 0.939 91 T CA 1.904 64.078 62.100 0.123 0.000 1.199 91 T CB -1.085 67.827 68.868 0.074 0.000 0.899 91 T HN -0.414 7.869 8.240 0.144 0.043 0.555 92 A N 5.155 128.068 122.820 0.155 0.000 2.775 92 A HA 0.236 4.587 4.320 0.052 0.000 0.305 92 A C -3.110 174.526 177.584 0.085 0.000 1.082 92 A CA -0.287 51.797 52.037 0.078 0.000 0.591 92 A CB 2.083 21.070 19.000 -0.022 0.000 1.472 92 A HN 0.404 8.676 8.150 0.204 0.000 0.636 93 V N -0.985 118.898 119.914 -0.052 0.000 2.417 93 V HA 0.891 5.240 4.120 -0.040 -0.253 0.291 93 V C -0.609 175.193 176.094 -0.487 0.000 1.024 93 V CA -1.675 60.526 62.300 -0.166 0.000 0.861 93 V CB 1.146 32.878 31.823 -0.152 0.000 0.985 93 V HN -0.225 7.799 8.190 -0.085 0.115 0.436 94 Y N 6.281 126.269 120.300 -0.521 0.000 2.420 94 Y HA 0.566 5.168 4.550 -0.240 -0.196 0.334 94 Y C -0.554 175.117 175.900 -0.381 0.000 1.094 94 Y CA -1.889 56.014 58.100 -0.328 0.000 1.126 94 Y CB 2.852 41.227 38.460 -0.142 0.000 1.217 94 Y HN 0.003 8.295 8.280 0.020 0.000 0.462 95 Y N -2.904 117.652 120.300 0.427 0.000 2.609 95 Y HA 0.293 4.917 4.550 0.123 0.000 0.342 95 Y C -1.902 173.841 175.900 -0.262 0.000 1.058 95 Y CA -1.396 56.764 58.100 0.100 0.000 1.055 95 Y CB 4.072 42.532 38.460 -0.000 0.000 1.292 95 Y HN 0.433 8.857 8.280 0.418 0.107 0.476 96 c N -2.420 115.974 118.600 -0.343 0.000 2.455 96 c HA 1.156 5.581 4.570 -0.617 -0.225 0.320 96 c C -1.538 172.338 174.090 -0.356 0.000 1.226 96 c CA -3.782 52.200 56.329 -0.579 0.000 1.569 96 c CB 2.910 44.919 42.510 -0.835 0.000 2.200 96 c HN 0.741 8.875 8.230 -0.159 0.000 0.491 97 A N 2.959 125.557 122.820 -0.370 0.000 2.602 97 A HA 0.387 4.252 4.320 -0.758 0.000 0.290 97 A C -2.635 174.718 177.584 -0.385 0.000 1.114 97 A CA -0.825 50.836 52.037 -0.627 0.000 0.683 97 A CB 3.340 21.813 19.000 -0.879 0.000 1.281 97 A HN 0.343 8.321 8.150 -0.288 0.000 0.416 98 K N 0.133 120.241 120.400 -0.487 0.000 2.144 98 K HA 0.328 4.873 4.320 0.037 -0.202 0.270 98 K C -0.755 175.818 176.600 -0.045 0.000 1.005 98 K CA -0.989 55.270 56.287 -0.045 0.000 0.932 98 K CB 1.838 34.492 32.500 0.257 0.000 1.021 98 K HN 0.096 7.618 8.250 -1.214 0.000 0.462 99 Y N 5.885 126.128 120.300 -0.095 0.000 2.316 99 Y HA -0.028 4.392 4.550 -0.218 0.000 0.331 99 Y C -0.808 174.987 175.900 -0.175 0.000 1.083 99 Y CA 1.400 59.394 58.100 -0.177 0.000 1.206 99 Y CB 1.217 39.545 38.460 -0.220 0.000 1.195 99 Y HN -0.116 8.177 8.280 0.229 0.124 0.497 100 S N 4.353 119.896 115.700 -0.262 0.000 2.472 100 S HA 0.060 4.443 4.470 -0.144 0.000 0.191 100 S C -0.189 174.273 174.600 -0.231 0.000 1.244 100 S CA 0.101 58.196 58.200 -0.174 0.000 1.227 100 S CB 0.222 63.381 63.200 -0.068 0.000 1.381 100 S HN 0.595 8.596 8.310 -0.514 0.000 0.394 101 G N 2.645 111.285 108.800 -0.265 0.000 1.828 101 G HA2 -0.105 3.753 3.960 -0.170 0.000 0.128 101 G HA3 -0.105 3.719 3.960 -0.226 0.000 0.128 101 G C -1.221 173.521 174.900 -0.264 0.000 2.299 101 G CA 0.554 45.514 45.100 -0.232 0.000 1.389 101 G HN -0.258 7.893 8.290 -0.231 0.000 0.437 102 G N 0.296 108.844 108.800 -0.419 0.000 4.189 102 G HA2 -0.001 3.824 3.960 -0.226 0.000 0.220 102 G HA3 -0.001 3.822 3.960 -0.229 0.000 0.220 102 G C -1.458 173.116 174.900 -0.544 0.000 1.071 102 G CA 0.223 45.095 45.100 -0.381 0.000 0.854 102 G HN -0.088 7.930 8.290 -0.453 0.000 0.426 103 A N -0.055 122.337 122.820 -0.714 0.000 2.556 103 A HA 0.259 4.315 4.320 -0.440 0.000 0.294 103 A C -2.546 174.666 177.584 -0.619 0.000 1.091 103 A CA -0.566 51.154 52.037 -0.528 0.000 0.704 103 A CB 1.865 20.704 19.000 -0.269 0.000 1.300 103 A HN -0.471 7.233 8.150 -0.744 0.000 0.406 104 L N -0.679 120.316 121.223 -0.380 0.000 2.343 104 L HA 0.203 4.279 4.340 -0.440 0.000 0.275 104 L C -0.402 176.297 176.870 -0.286 0.000 1.056 104 L CA -0.374 54.267 54.840 -0.331 0.000 0.804 104 L CB 1.356 43.326 42.059 -0.148 0.000 1.203 104 L HN 0.181 8.273 8.230 -0.231 0.000 0.440 105 D N 1.467 121.634 120.400 -0.388 0.000 2.324 105 D HA -0.013 4.530 4.640 -0.162 0.000 0.212 105 D C -1.054 174.986 176.300 -0.434 0.000 0.984 105 D CA 0.141 53.963 54.000 -0.297 0.000 0.885 105 D CB 0.862 41.638 40.800 -0.041 0.000 0.996 105 D HN 0.659 8.711 8.370 -0.530 0.000 0.505 106 A N -2.372 120.004 122.820 -0.739 0.000 1.822 106 A HA -0.296 3.693 4.320 -0.551 0.000 0.430 106 A C -0.311 177.011 177.584 -0.436 0.000 0.670 106 A CA 0.944 52.638 52.037 -0.573 0.000 0.445 106 A CB -1.188 17.564 19.000 -0.413 0.000 2.517 106 A HN -0.213 7.408 8.150 -0.882 0.000 0.345 107 W N 1.202 122.459 121.300 -0.070 0.000 2.534 107 W HA 0.190 4.804 4.660 -0.078 0.000 0.339 107 W C 0.163 176.667 176.519 -0.024 0.000 0.961 107 W CA -1.791 55.518 57.345 -0.059 0.000 1.545 107 W CB 0.883 30.314 29.460 -0.049 0.000 1.104 107 W HN 0.131 8.102 8.180 -0.348 0.000 0.538 108 G N -0.951 107.936 108.800 0.145 0.000 2.684 108 G HA2 -0.141 4.055 3.960 0.141 0.000 0.255 108 G HA3 -0.141 3.935 3.960 0.193 0.000 0.255 108 G C -0.499 174.536 174.900 0.224 0.000 1.219 108 G CA -0.352 44.855 45.100 0.177 0.000 0.901 108 G HN -0.628 7.690 8.290 0.046 0.000 0.548 109 Q N -0.689 119.234 119.800 0.206 0.000 2.008 109 Q HA -0.100 4.333 4.340 0.156 0.000 0.196 109 Q C 0.712 176.882 176.000 0.284 0.000 0.973 109 Q CA 1.594 57.510 55.803 0.188 0.000 0.826 109 Q CB 1.162 29.973 28.738 0.121 0.000 0.894 109 Q HN 0.333 8.816 8.270 0.168 -0.113 0.439 110 G N -2.022 106.936 108.800 0.263 0.000 2.648 110 G HA2 -0.123 3.745 3.960 -0.153 0.000 0.317 110 G HA3 -0.123 4.012 3.960 0.292 0.000 0.317 110 G C -1.279 173.629 174.900 0.013 0.000 1.216 110 G CA -0.562 44.626 45.100 0.146 0.000 1.210 110 G HN -0.757 7.656 8.290 0.204 0.000 0.583 111 T N 3.049 117.571 114.554 -0.053 0.000 2.749 111 T HA 0.066 4.426 4.350 0.016 0.000 0.295 111 T C -0.767 173.919 174.700 -0.023 0.000 0.936 111 T CA -0.649 61.447 62.100 -0.006 0.000 1.060 111 T CB 1.108 69.990 68.868 0.024 0.000 0.904 111 T HN -0.163 7.999 8.240 -0.129 0.000 0.500 112 Q N 9.742 129.541 119.800 -0.002 0.000 2.369 112 Q HA 0.087 4.435 4.340 0.014 0.000 0.247 112 Q C -0.842 175.160 176.000 0.003 0.000 1.083 112 Q CA -0.470 55.339 55.803 0.009 0.000 0.905 112 Q CB -0.184 28.565 28.738 0.018 0.000 1.305 112 Q HN 0.530 8.803 8.270 0.006 0.000 0.465 113 V N 10.932 130.857 119.914 0.019 0.000 2.398 113 V HA 0.303 4.405 4.120 -0.031 0.000 0.286 113 V C -0.983 175.131 176.094 0.033 0.000 1.026 113 V CA -0.255 62.042 62.300 -0.005 0.000 0.868 113 V CB 1.831 33.606 31.823 -0.079 0.000 0.982 113 V HN 0.775 8.999 8.190 0.057 0.000 0.443 114 T N 8.620 123.183 114.554 0.016 0.000 2.903 114 T HA 0.554 4.930 4.350 0.045 0.000 0.299 114 T C -1.934 172.777 174.700 0.018 0.000 1.093 114 T CA -1.083 61.033 62.100 0.027 0.000 1.002 114 T CB 2.774 71.655 68.868 0.021 0.000 1.127 114 T HN 0.303 8.541 8.240 -0.002 0.000 0.488 115 V N 3.923 123.851 119.914 0.024 0.000 2.487 115 V HA 0.600 4.906 4.120 0.006 -0.182 0.298 115 V C -1.385 174.716 176.094 0.011 0.000 1.028 115 V CA -1.330 60.978 62.300 0.015 0.000 0.860 115 V CB 2.005 33.839 31.823 0.019 0.000 0.991 115 V HN 0.101 8.311 8.190 0.032 0.000 0.427 116 S N 4.923 120.625 115.700 0.004 0.000 2.794 116 S HA 0.357 4.830 4.470 0.005 0.000 0.299 116 S C -2.265 172.334 174.600 -0.002 0.000 1.179 116 S CA -1.648 56.554 58.200 0.003 0.000 0.838 116 S CB 2.196 65.398 63.200 0.004 0.000 1.206 116 S HN 0.939 9.249 8.310 0.000 0.000 0.523 117 S N 0.967 116.666 115.700 -0.002 0.000 2.526 117 S HA 0.308 4.774 4.470 -0.006 0.000 0.293 117 S C -0.980 173.618 174.600 -0.004 0.000 1.092 117 S CA -0.381 57.817 58.200 -0.004 0.000 0.980 117 S CB 1.085 64.282 63.200 -0.004 0.000 1.048 117 S HN 0.120 8.430 8.310 -0.000 0.000 0.483 118 Q N 1.159 120.956 119.800 -0.006 0.000 2.459 118 Q HA -0.220 4.116 4.340 -0.007 0.000 0.322 118 Q C -1.001 174.997 176.000 -0.004 0.000 1.427 118 Q CA 1.104 56.903 55.803 -0.005 0.000 0.861 118 Q CB -1.488 27.247 28.738 -0.005 0.000 1.137 118 Q HN 0.437 8.703 8.270 -0.007 0.000 0.394 119 S N -2.307 113.390 115.700 -0.005 0.000 2.422 119 S HA 0.108 4.576 4.470 -0.003 0.000 0.226 119 S C -0.031 174.566 174.600 -0.005 0.000 1.242 119 S CA 0.191 58.389 58.200 -0.004 0.000 1.231 119 S CB 0.246 63.444 63.200 -0.003 0.000 1.067 119 S HN -0.112 8.194 8.310 -0.006 0.000 0.462 120 E N 0.676 120.872 120.200 -0.006 0.000 2.465 120 E HA 0.047 4.393 4.350 -0.008 0.000 0.191 120 E C -0.027 176.569 176.600 -0.006 0.000 1.053 120 E CA 0.049 56.445 56.400 -0.007 0.000 0.869 120 E CB 0.050 29.744 29.700 -0.009 0.000 0.977 120 E HN 0.093 8.449 8.360 -0.006 0.000 0.483 121 Q N 0.034 119.831 119.800 -0.005 0.000 2.421 121 Q HA -0.120 4.218 4.340 -0.004 0.000 0.255 121 Q C -0.306 175.692 176.000 -0.003 0.000 1.013 121 Q CA 1.733 57.534 55.803 -0.004 0.000 0.895 121 Q CB 0.723 29.459 28.738 -0.002 0.000 1.271 121 Q HN -0.206 7.972 8.270 -0.004 0.089 0.460 122 K N 0.321 120.719 120.400 -0.002 0.000 2.570 122 K HA 0.008 4.327 4.320 -0.001 0.000 0.201 122 K C -1.206 175.394 176.600 -0.000 0.000 1.730 122 K CA 0.064 56.350 56.287 -0.001 0.000 1.034 122 K CB 0.611 33.110 32.500 -0.002 0.000 1.471 122 K HN 0.347 8.596 8.250 -0.002 0.000 0.608 123 L N 0.192 121.414 121.223 -0.000 0.000 2.883 123 L HA -0.203 4.137 4.340 0.000 0.000 0.559 123 L C -0.591 176.280 176.870 0.001 0.000 1.001 123 L CA 0.362 55.203 54.840 0.001 0.000 1.291 123 L CB -0.290 41.769 42.059 0.001 0.000 1.557 123 L HN -0.220 8.009 8.230 -0.001 0.000 0.761 124 I N 1.754 122.325 120.570 0.002 0.000 3.814 124 I HA 0.031 4.204 4.170 0.004 0.000 0.264 124 I C -0.379 175.741 176.117 0.005 0.000 1.145 124 I CA 0.540 61.842 61.300 0.003 0.000 1.375 124 I CB 0.653 38.655 38.000 0.003 0.000 1.638 124 I HN -0.086 8.124 8.210 0.001 0.000 0.432 125 S N 0.221 115.923 115.700 0.003 0.000 3.614 125 S HA -0.273 4.198 4.470 0.002 0.000 0.360 125 S C -0.688 173.916 174.600 0.007 0.000 1.023 125 S CA 0.870 59.072 58.200 0.004 0.000 1.114 125 S CB -0.554 62.648 63.200 0.004 0.000 0.907 125 S HN -0.170 8.140 8.310 0.001 0.000 0.470 126 E N -1.130 119.074 120.200 0.008 0.000 2.749 126 E HA -0.025 4.333 4.350 0.014 0.000 0.157 126 E C -1.190 175.419 176.600 0.015 0.000 0.887 126 E CA -0.157 56.251 56.400 0.014 0.000 1.369 126 E CB 0.516 30.227 29.700 0.019 0.000 1.005 126 E HN -0.140 8.216 8.360 0.006 0.008 0.469 127 E N -0.454 119.750 120.200 0.007 0.000 6.993 127 E HA -0.217 4.129 4.350 -0.005 0.000 0.276 127 E C -1.167 175.438 176.600 0.008 0.000 1.113 127 E CA 1.365 57.766 56.400 0.002 0.000 1.400 127 E CB -0.237 29.462 29.700 -0.002 0.000 0.936 127 E HN -0.062 8.300 8.360 0.003 0.000 0.285 128 D N 2.534 122.935 120.400 0.001 0.000 2.219 128 D HA -0.254 4.393 4.640 0.012 0.000 0.205 128 D C 0.286 176.589 176.300 0.005 0.000 0.970 128 D CA 0.947 54.949 54.000 0.003 0.000 0.851 128 D CB 0.284 41.081 40.800 -0.006 0.000 0.943 128 D HN 0.050 8.417 8.370 -0.005 0.000 0.488 129 L N -3.354 117.865 121.223 -0.007 0.000 7.382 129 L HA -0.493 3.830 4.340 -0.028 0.000 0.055 129 L C -0.317 176.535 176.870 -0.030 0.000 1.434 129 L CA 1.210 56.045 54.840 -0.008 0.000 1.563 129 L CB -1.016 41.062 42.059 0.032 0.000 2.813 129 L HN -0.323 7.874 8.230 -0.014 0.025 1.135 130 N N -3.664 115.021 118.700 -0.025 0.000 2.500 130 N HA -0.058 4.600 4.740 -0.137 0.000 0.292 130 N C -1.041 174.412 175.510 -0.094 0.000 0.775 130 N CA 0.356 53.303 53.050 -0.172 0.000 1.052 130 N CB 0.943 39.178 38.487 -0.420 0.000 1.737 130 N HN -0.015 8.395 8.380 0.051 0.000 1.182 131 H N -4.959 114.176 119.070 0.107 0.000 3.503 131 H HA 0.160 4.787 4.556 0.118 0.000 0.258 131 H C -1.547 173.823 175.328 0.071 0.000 1.201 131 H CA -0.635 55.481 56.048 0.113 0.000 1.024 131 H CB -1.079 28.753 29.762 0.117 0.000 2.932 131 H HN -0.304 8.173 8.280 0.329 0.000 0.702 132 H N 0.111 119.281 119.070 0.166 0.000 2.533 132 H HA 0.014 4.545 4.556 -0.042 0.000 0.271 132 H C -0.704 174.478 175.328 -0.243 0.000 1.000 132 H CA 1.068 57.088 56.048 -0.047 0.000 1.149 132 H CB 0.293 30.012 29.762 -0.071 0.000 1.375 132 H HN -0.148 8.347 8.280 0.358 0.000 0.582 133 H N -1.340 117.593 119.070 -0.228 0.000 3.129 133 H HA 0.120 4.326 4.556 -0.584 0.000 0.342 133 H C -0.930 174.182 175.328 -0.361 0.000 1.092 133 H CA -0.187 55.634 56.048 -0.379 0.000 1.310 133 H CB 1.608 31.309 29.762 -0.101 0.000 1.932 133 H HN -0.388 7.803 8.280 0.015 0.098 0.507 134 H N 2.148 121.330 119.070 0.186 0.000 2.750 134 H HA 0.228 4.860 4.556 0.128 0.000 0.252 134 H C 0.262 175.663 175.328 0.121 0.000 1.176 134 H CA -0.813 55.308 56.048 0.122 0.000 0.987 134 H CB 0.193 30.009 29.762 0.091 0.000 1.810 134 H HN 0.527 8.550 8.280 -0.429 0.000 0.630 135 H N 0.000 119.040 119.070 -0.050 0.000 2.539 135 H HA 0.000 4.435 4.556 -0.202 0.000 0.296 135 H CA 0.000 55.998 56.048 -0.083 0.000 1.023 135 H CB 0.000 29.738 29.762 -0.040 0.000 1.292 135 H HN 0.000 8.227 8.280 -0.088 0.000 0.496