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 1t8d_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGFVcNTcPE KWINFQRKcY YFGKGTKQWV HARYAcDDME GQLVSIHSPE DATA SEQUENCE EQDFLTKHAS HTGSWIGLRN LDLKGEFIWV DGSHVDYSNW APGEPTSRSQ DATA SEQUENCE GEDcVMMRGS GRWNDAFcDR KLGAWVcDRL ATcTPPASEG SAE 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 S HA 0.000 4.477 4.470 0.011 0.000 0.327 1 S C 0.000 174.614 174.600 0.024 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 2 G N 1.805 110.624 108.800 0.032 0.000 2.527 2 G HA2 0.128 4.148 3.960 0.100 0.000 0.248 2 G HA3 0.128 4.124 3.960 0.060 0.000 0.248 2 G C -0.577 174.373 174.900 0.083 0.000 1.231 2 G CA -0.378 44.765 45.100 0.072 0.000 0.838 2 G HN -0.063 8.241 8.290 0.024 0.000 0.570 3 F N 0.049 120.002 119.950 0.005 0.000 2.480 3 F HA -0.122 4.411 4.527 0.010 0.000 0.319 3 F C 0.390 176.199 175.800 0.014 0.000 1.230 3 F CA -0.155 57.850 58.000 0.008 0.000 1.285 3 F CB 1.666 40.668 39.000 0.003 0.000 1.208 3 F HN -0.214 8.273 8.300 0.312 0.000 0.579 4 V N -2.593 117.402 119.914 0.135 0.000 3.698 4 V HA -0.084 4.077 4.120 0.069 0.000 0.280 4 V C -0.443 175.750 176.094 0.166 0.000 0.995 4 V CA -0.801 61.563 62.300 0.108 0.000 1.000 4 V CB 0.539 32.386 31.823 0.040 0.000 1.248 4 V HN -0.019 8.161 8.190 -0.016 0.000 0.429 5 c N -0.340 118.325 118.600 0.107 0.000 4.297 5 c HA -0.395 4.214 4.570 0.065 0.000 0.290 5 c C -0.866 173.265 174.090 0.067 0.000 1.444 5 c CA 1.147 57.526 56.329 0.084 0.000 1.982 5 c CB -1.046 41.520 42.510 0.094 0.000 1.276 5 c HN 0.575 8.854 8.230 0.083 0.000 0.797 6 N N -1.847 116.897 118.700 0.073 0.000 3.151 6 N HA 0.097 4.853 4.740 0.027 0.000 0.219 6 N C -0.884 174.667 175.510 0.069 0.000 1.434 6 N CA 0.361 53.442 53.050 0.051 0.000 0.767 6 N CB 1.282 39.796 38.487 0.045 0.000 1.564 6 N HN -0.368 8.017 8.380 0.085 0.046 0.612 7 T N 1.246 115.854 114.554 0.090 0.000 3.010 7 T HA 0.024 4.485 4.350 0.185 0.000 0.252 7 T C 0.291 175.146 174.700 0.260 0.000 1.047 7 T CA 0.721 62.937 62.100 0.193 0.000 1.140 7 T CB 0.688 69.687 68.868 0.218 0.000 0.885 7 T HN -0.072 8.206 8.240 0.064 0.000 0.464 8 c N 3.261 121.950 118.600 0.148 0.000 2.610 8 c HA 0.256 5.042 4.570 0.359 0.000 0.382 8 c C -0.098 173.937 174.090 -0.091 0.000 1.287 8 c CA -2.765 53.621 56.329 0.097 0.000 1.640 8 c CB -2.306 40.176 42.510 -0.048 0.000 2.335 8 c HN 0.191 8.459 8.230 0.063 0.000 0.577 9 P HA 0.076 4.400 4.420 -0.161 0.000 0.204 9 P C -0.327 176.851 177.300 -0.203 0.000 1.180 9 P CA 1.145 64.091 63.100 -0.257 0.000 0.897 9 P CB 0.778 32.249 31.700 -0.382 0.000 0.737 10 E N -0.376 119.663 120.200 -0.268 0.000 2.205 10 E HA -0.012 4.305 4.350 -0.054 0.000 0.219 10 E C 2.137 178.735 176.600 -0.003 0.000 0.948 10 E CA 0.552 56.885 56.400 -0.111 0.000 0.993 10 E CB 0.264 29.904 29.700 -0.101 0.000 1.441 10 E HN 0.269 8.357 8.360 -0.453 0.000 0.511 11 K N 0.258 120.652 120.400 -0.010 0.000 1.977 11 K HA -0.293 4.196 4.320 0.282 0.000 0.218 11 K C 0.090 176.697 176.600 0.013 0.000 1.051 11 K CA 1.868 58.216 56.287 0.101 0.000 0.953 11 K CB -0.320 32.264 32.500 0.140 0.000 0.727 11 K HN 0.094 8.274 8.250 -0.117 0.000 0.445 12 W N -4.158 116.965 121.300 -0.294 0.000 2.480 12 W HA -0.155 4.301 4.660 -0.698 -0.215 0.337 12 W C 0.388 176.651 176.519 -0.426 0.000 1.201 12 W CA -1.188 55.847 57.345 -0.516 0.000 1.309 12 W CB -1.109 27.983 29.460 -0.613 0.000 1.168 12 W HN -0.599 7.593 8.180 0.020 0.000 0.566 13 I N 0.030 120.404 120.570 -0.327 0.000 2.499 13 I HA 0.258 4.240 4.170 -0.312 0.000 0.288 13 I C -1.604 174.035 176.117 -0.798 0.000 1.048 13 I CA -1.613 59.421 61.300 -0.444 0.000 1.062 13 I CB 2.014 39.799 38.000 -0.358 0.000 1.238 13 I HN 0.379 8.199 8.210 -0.453 0.118 0.426 14 N N 5.707 123.971 118.700 -0.727 0.000 2.466 14 N HA 0.533 5.050 4.740 -0.660 -0.174 0.294 14 N C -1.502 173.463 175.510 -0.908 0.000 1.129 14 N CA -0.832 51.802 53.050 -0.695 0.000 0.931 14 N CB 2.902 41.222 38.487 -0.279 0.000 1.193 14 N HN 0.142 8.221 8.380 -0.501 0.000 0.500 15 F N 2.058 121.965 119.950 -0.072 0.000 3.255 15 F HA 0.383 4.864 4.527 -0.076 0.000 0.204 15 F C 1.309 177.086 175.800 -0.039 0.000 1.613 15 F CA -0.530 57.423 58.000 -0.078 0.000 0.925 15 F CB -0.377 38.543 39.000 -0.133 0.000 1.893 15 F HN 0.631 8.755 8.300 -0.126 0.100 0.306 16 Q N -0.194 119.739 119.800 0.222 0.000 2.096 16 Q HA -0.226 4.165 4.340 0.085 0.000 0.208 16 Q C 0.643 176.697 176.000 0.090 0.000 0.993 16 Q CA 2.753 58.623 55.803 0.112 0.000 0.862 16 Q CB -0.077 28.710 28.738 0.082 0.000 0.915 16 Q HN 0.177 8.617 8.270 0.284 0.000 0.416 17 R N -8.909 111.658 120.500 0.113 0.000 2.371 17 R HA 0.082 4.458 4.340 0.061 0.000 0.261 17 R C -2.042 174.319 176.300 0.102 0.000 0.768 17 R CA 0.089 56.238 56.100 0.083 0.000 0.992 17 R CB 0.818 31.158 30.300 0.067 0.000 1.687 17 R HN -0.173 8.194 8.270 0.162 0.000 0.463 18 K N -0.503 120.000 120.400 0.173 0.000 2.221 18 K HA 0.754 5.160 4.320 0.143 0.000 0.243 18 K C -2.624 174.116 176.600 0.233 0.000 0.968 18 K CA -1.651 54.764 56.287 0.215 0.000 0.846 18 K CB 3.313 35.981 32.500 0.280 0.000 1.141 18 K HN -0.571 7.813 8.250 0.224 0.000 0.434 19 c N -0.196 118.508 118.600 0.173 0.000 2.971 19 c HA 0.856 5.518 4.570 -0.161 -0.189 0.310 19 c C -1.714 172.503 174.090 0.213 0.000 1.285 19 c CA -2.158 54.182 56.329 0.018 0.000 1.593 19 c CB 2.997 45.406 42.510 -0.167 0.000 2.076 19 c HN 0.537 8.751 8.230 0.161 0.113 0.472 20 Y N -0.640 119.439 120.300 -0.369 0.000 2.524 20 Y HA 0.453 4.951 4.550 -0.249 -0.097 0.344 20 Y C -1.041 174.368 175.900 -0.819 0.000 1.012 20 Y CA -2.667 55.141 58.100 -0.487 0.000 1.068 20 Y CB 4.324 42.434 38.460 -0.584 0.000 1.249 20 Y HN 0.826 8.850 8.280 -0.221 0.123 0.468 21 Y N 0.092 120.004 120.300 -0.648 0.000 2.328 21 Y HA 0.148 4.329 4.550 -0.615 0.000 0.333 21 Y C -1.674 173.901 175.900 -0.541 0.000 0.958 21 Y CA -0.470 57.235 58.100 -0.658 0.000 1.167 21 Y CB 2.013 40.099 38.460 -0.623 0.000 1.151 21 Y HN 1.085 9.053 8.280 -0.375 0.087 0.470 22 F N 2.954 122.850 119.950 -0.091 0.000 2.679 22 F HA 0.222 4.641 4.527 -0.181 0.000 0.354 22 F C -0.704 174.959 175.800 -0.228 0.000 1.423 22 F CA -2.634 55.251 58.000 -0.193 0.000 1.141 22 F CB -0.270 38.528 39.000 -0.335 0.000 1.168 22 F HN 0.372 8.653 8.300 -0.032 0.000 0.530 23 G N -0.070 108.473 108.800 -0.428 0.000 2.557 23 G HA2 0.152 4.079 3.960 -0.054 0.000 0.292 23 G HA3 0.152 3.644 3.960 -0.779 0.000 0.292 23 G C -2.331 172.284 174.900 -0.475 0.000 1.237 23 G CA -0.715 44.093 45.100 -0.487 0.000 0.978 23 G HN -0.478 7.281 8.290 -0.799 0.052 0.498 24 K N -3.566 116.816 120.400 -0.030 0.000 2.270 24 K HA 0.136 4.649 4.320 0.199 -0.074 0.255 24 K C -0.896 176.056 176.600 0.587 0.000 0.936 24 K CA -1.120 55.307 56.287 0.234 0.000 0.809 24 K CB 2.085 34.701 32.500 0.194 0.000 1.131 24 K HN 0.086 8.412 8.250 0.127 0.000 0.427 25 G N 2.442 111.633 108.800 0.651 0.000 2.341 25 G HA2 -0.153 3.993 3.960 0.311 0.000 0.293 25 G HA3 -0.153 4.076 3.960 0.448 0.000 0.293 25 G C -2.099 173.054 174.900 0.422 0.000 1.298 25 G CA 0.327 45.717 45.100 0.483 0.000 0.868 25 G HN -0.074 8.453 8.290 0.572 0.107 0.540 26 T N -5.648 108.993 114.554 0.146 0.000 0.541 26 T HA -0.352 3.979 4.350 -0.032 0.000 0.774 26 T C -0.781 174.123 174.700 0.340 0.000 0.992 26 T CA 1.324 63.481 62.100 0.096 0.000 4.077 26 T CB 0.133 68.954 68.868 -0.078 0.000 2.303 26 T HN 0.043 8.309 8.240 0.043 0.000 0.398 27 K N -3.792 116.826 120.400 0.363 0.000 2.652 27 K HA 0.149 4.960 4.320 0.819 0.000 0.169 27 K C -2.270 174.598 176.600 0.446 0.000 1.238 27 K CA -0.349 56.250 56.287 0.520 0.000 1.147 27 K CB 1.048 33.733 32.500 0.307 0.000 0.985 27 K HN 0.319 8.731 8.250 0.270 0.000 0.508 28 Q N -2.848 116.937 119.800 -0.025 0.000 2.511 28 Q HA 0.366 4.853 4.340 0.246 0.000 0.289 28 Q C -1.179 174.304 176.000 -0.862 0.000 1.021 28 Q CA -1.572 54.137 55.803 -0.156 0.000 0.785 28 Q CB 3.928 32.552 28.738 -0.190 0.000 1.472 28 Q HN -0.964 7.138 8.270 -0.280 0.000 0.411 29 W N 2.770 123.680 121.300 -0.649 0.000 2.379 29 W HA -0.374 3.383 4.660 -1.506 0.000 0.307 29 W C 1.147 177.357 176.519 -0.515 0.000 1.200 29 W CA 5.207 62.096 57.345 -0.761 0.000 1.297 29 W CB 0.729 30.034 29.460 -0.258 0.000 1.140 29 W HN 0.527 8.754 8.180 0.079 0.000 0.507 30 V N -4.402 115.483 119.914 -0.049 0.000 2.469 30 V HA -0.617 3.419 4.120 -0.140 0.000 0.251 30 V C 1.749 177.710 176.094 -0.222 0.000 1.064 30 V CA 4.557 66.796 62.300 -0.102 0.000 1.066 30 V CB -0.692 31.147 31.823 0.027 0.000 0.667 30 V HN -0.203 8.061 8.190 0.122 0.000 0.461 31 H N -0.083 118.752 119.070 -0.392 0.000 2.462 31 H HA -0.093 4.298 4.556 -0.274 0.000 0.292 31 H C 1.747 176.779 175.328 -0.493 0.000 1.049 31 H CA 1.988 57.796 56.048 -0.400 0.000 1.334 31 H CB -1.083 28.431 29.762 -0.412 0.000 1.404 31 H HN 0.276 8.196 8.280 -0.392 0.125 0.544 32 A N -0.092 122.370 122.820 -0.598 0.000 1.872 32 A HA -0.260 3.903 4.320 -0.262 0.000 0.214 32 A C 1.559 178.873 177.584 -0.450 0.000 1.187 32 A CA 3.167 54.907 52.037 -0.496 0.000 0.614 32 A CB -0.360 18.268 19.000 -0.619 0.000 0.826 32 A HN 0.112 7.607 8.150 -0.824 0.161 0.442 33 R N -1.977 118.114 120.500 -0.680 0.000 2.096 33 R HA -0.268 3.780 4.340 -0.486 0.000 0.235 33 R C 2.300 178.376 176.300 -0.373 0.000 1.127 33 R CA 2.687 58.446 56.100 -0.569 0.000 0.968 33 R CB -1.071 28.779 30.300 -0.750 0.000 0.861 33 R HN -0.512 7.179 8.270 -0.966 0.000 0.440 34 Y N 0.263 120.344 120.300 -0.365 0.000 2.274 34 Y HA -0.377 4.030 4.550 -0.238 0.000 0.290 34 Y C 1.714 177.406 175.900 -0.346 0.000 1.145 34 Y CA 3.552 61.481 58.100 -0.285 0.000 1.203 34 Y CB -0.214 38.117 38.460 -0.214 0.000 0.984 34 Y HN -0.450 7.714 8.280 -0.178 0.009 0.533 35 A N -0.701 121.953 122.820 -0.277 0.000 1.930 35 A HA -0.342 3.652 4.320 -0.544 0.000 0.217 35 A C 1.827 179.161 177.584 -0.417 0.000 1.175 35 A CA 2.888 54.622 52.037 -0.506 0.000 0.627 35 A CB -1.155 17.365 19.000 -0.799 0.000 0.815 35 A HN -0.288 7.573 8.150 -0.275 0.123 0.443 36 c N -1.832 116.585 118.600 -0.306 0.000 2.413 36 c HA -0.371 4.008 4.570 -0.318 0.000 0.276 36 c C 2.331 176.255 174.090 -0.277 0.000 1.236 36 c CA 3.512 59.670 56.329 -0.284 0.000 1.735 36 c CB -2.663 39.705 42.510 -0.236 0.000 2.031 36 c HN -0.139 7.810 8.230 -0.287 0.108 0.474 37 D N -0.034 120.212 120.400 -0.258 0.000 2.182 37 D HA -0.254 4.271 4.640 -0.193 0.000 0.201 37 D C 1.715 177.899 176.300 -0.194 0.000 0.986 37 D CA 3.412 57.281 54.000 -0.220 0.000 0.847 37 D CB -0.112 40.533 40.800 -0.258 0.000 0.942 37 D HN -0.244 7.959 8.370 -0.278 0.000 0.467 38 D N -2.312 117.953 120.400 -0.224 0.000 2.219 38 D HA -0.105 4.444 4.640 -0.152 0.000 0.205 38 D C 0.894 177.056 176.300 -0.231 0.000 0.970 38 D CA 2.068 55.941 54.000 -0.212 0.000 0.851 38 D CB 0.368 41.011 40.800 -0.263 0.000 0.943 38 D HN -0.508 7.585 8.370 -0.254 0.124 0.488 39 M N -3.440 115.968 119.600 -0.319 0.000 2.441 39 M HA 0.073 4.397 4.480 -0.259 0.000 0.244 39 M C -0.183 176.004 176.300 -0.189 0.000 1.122 39 M CA -0.986 54.104 55.300 -0.350 0.000 1.041 39 M CB 0.549 32.635 32.600 -0.856 0.000 1.438 39 M HN -0.506 7.409 8.290 -0.350 0.165 0.484 40 E N -4.400 115.700 120.200 -0.166 0.000 2.596 40 E HA -0.382 3.904 4.350 -0.107 0.000 0.272 40 E C -1.265 175.286 176.600 -0.082 0.000 1.039 40 E CA 1.077 57.416 56.400 -0.102 0.000 0.804 40 E CB -2.060 27.605 29.700 -0.059 0.000 1.373 40 E HN 0.005 8.051 8.360 -0.197 0.196 0.404 41 G N -1.929 106.800 108.800 -0.118 0.000 3.407 41 G HA2 0.471 4.363 3.960 -0.042 0.000 0.187 41 G HA3 0.471 4.436 3.960 -0.079 -0.052 0.187 41 G C -1.872 172.971 174.900 -0.096 0.000 1.262 41 G CA -0.260 44.791 45.100 -0.082 0.000 0.808 41 G HN 0.039 8.113 8.290 -0.173 0.112 0.687 42 Q N -2.909 116.825 119.800 -0.110 0.000 2.633 42 Q HA 0.196 4.469 4.340 -0.113 0.000 0.289 42 Q C -2.103 173.817 176.000 -0.132 0.000 0.940 42 Q CA -0.965 54.776 55.803 -0.103 0.000 0.785 42 Q CB 4.195 32.904 28.738 -0.048 0.000 1.467 42 Q HN 0.102 8.293 8.270 -0.119 0.008 0.401 43 L N 3.528 124.673 121.223 -0.130 0.000 2.385 43 L HA 0.060 4.305 4.340 -0.158 0.000 0.281 43 L C 0.746 177.545 176.870 -0.118 0.000 1.106 43 L CA -0.240 54.512 54.840 -0.147 0.000 0.856 43 L CB -0.954 40.986 42.059 -0.197 0.000 1.186 43 L HN 0.471 8.638 8.230 -0.106 0.000 0.453 44 V N 6.112 125.936 119.914 -0.150 0.000 2.408 44 V HA -0.537 3.493 4.120 -0.378 -0.137 0.231 44 V C 0.157 176.149 176.094 -0.171 0.000 1.017 44 V CA 2.322 64.501 62.300 -0.203 0.000 1.102 44 V CB -0.314 31.464 31.823 -0.075 0.000 0.904 44 V HN -0.216 7.891 8.190 -0.138 0.000 0.489 45 S N -2.239 113.328 115.700 -0.223 0.000 3.884 45 S HA -0.302 3.809 4.470 -0.649 -0.030 0.374 45 S C -0.888 173.451 174.600 -0.435 0.000 0.971 45 S CA -0.443 57.440 58.200 -0.529 0.000 1.152 45 S CB -0.545 62.330 63.200 -0.541 0.000 0.877 45 S HN -0.044 8.240 8.310 -0.178 -0.080 0.491 46 I N -2.725 117.786 120.570 -0.097 0.000 2.880 46 I HA -0.265 3.867 4.170 -0.062 0.000 0.296 46 I C -0.222 175.971 176.117 0.128 0.000 1.220 46 I CA 0.358 61.697 61.300 0.066 0.000 1.435 46 I CB -1.514 36.671 38.000 0.307 0.000 1.339 46 I HN 0.033 8.199 8.210 -0.073 0.000 0.583 47 H N 1.010 120.169 119.070 0.148 0.000 3.398 47 H HA 0.321 5.081 4.556 0.339 0.000 0.260 47 H C -0.459 174.777 175.328 -0.153 0.000 1.189 47 H CA -1.177 54.995 56.048 0.206 0.000 1.145 47 H CB 1.601 31.638 29.762 0.459 0.000 1.599 47 H HN -0.132 7.905 8.280 -0.686 -0.169 0.615 48 S N 1.957 117.477 115.700 -0.301 0.000 2.498 48 S HA 0.509 4.714 4.470 -0.441 0.000 0.317 48 S C -1.672 172.790 174.600 -0.229 0.000 1.090 48 S CA -3.782 54.229 58.200 -0.315 0.000 1.089 48 S CB 1.123 64.168 63.200 -0.258 0.000 0.997 48 S HN -0.735 7.451 8.310 -0.344 -0.082 0.470 49 P HA -0.254 4.055 4.420 -0.185 0.000 0.218 49 P C 0.916 178.178 177.300 -0.063 0.000 1.146 49 P CA 2.277 65.277 63.100 -0.166 0.000 0.820 49 P CB 0.202 31.809 31.700 -0.156 0.000 0.778 50 E N -3.009 117.166 120.200 -0.040 0.000 2.046 50 E HA -0.266 4.141 4.350 0.094 0.000 0.190 50 E C 2.050 178.767 176.600 0.195 0.000 0.982 50 E CA 3.255 59.705 56.400 0.083 0.000 0.800 50 E CB -0.358 29.387 29.700 0.075 0.000 0.756 50 E HN 0.644 8.907 8.360 -0.095 0.041 0.449 51 E N -0.293 119.920 120.200 0.023 0.000 2.051 51 E HA -0.401 3.935 4.350 -0.024 0.000 0.192 51 E C 2.377 179.085 176.600 0.181 0.000 0.991 51 E CA 2.939 59.349 56.400 0.018 0.000 0.799 51 E CB -0.249 29.364 29.700 -0.145 0.000 0.748 51 E HN -0.318 7.907 8.360 -0.082 0.085 0.449 52 Q N -1.623 118.267 119.800 0.150 0.000 2.124 52 Q HA -0.350 4.181 4.340 0.319 0.000 0.202 52 Q C 2.093 178.196 176.000 0.172 0.000 0.977 52 Q CA 3.227 59.177 55.803 0.245 0.000 0.850 52 Q CB -0.728 28.170 28.738 0.266 0.000 0.901 52 Q HN 0.215 8.525 8.270 0.065 0.000 0.429 53 D N 0.100 120.568 120.400 0.114 0.000 2.183 53 D HA -0.216 4.448 4.640 0.040 0.000 0.203 53 D C 1.826 178.156 176.300 0.052 0.000 0.969 53 D CA 3.055 57.089 54.000 0.057 0.000 0.842 53 D CB -0.132 40.675 40.800 0.013 0.000 0.957 53 D HN -0.547 7.796 8.370 0.098 0.086 0.484 54 F N 0.178 120.122 119.950 -0.010 0.000 2.069 54 F HA -0.387 4.152 4.527 0.020 0.000 0.298 54 F C 1.901 177.655 175.800 -0.077 0.000 1.113 54 F CA 4.235 62.239 58.000 0.006 0.000 1.214 54 F CB 0.310 39.344 39.000 0.056 0.000 0.978 54 F HN -0.033 8.247 8.300 0.339 0.224 0.474 55 L N -5.242 115.977 121.223 -0.006 0.000 2.156 55 L HA -0.221 3.539 4.340 -0.966 0.000 0.208 55 L C 1.986 178.714 176.870 -0.237 0.000 1.095 55 L CA 3.268 57.788 54.840 -0.533 0.000 0.770 55 L CB -1.252 40.398 42.059 -0.681 0.000 0.914 55 L HN 0.102 8.414 8.230 0.138 0.000 0.439 56 T N 2.279 116.794 114.554 -0.066 0.000 2.746 56 T HA -0.394 3.940 4.350 -0.026 0.000 0.267 56 T C 2.039 176.714 174.700 -0.042 0.000 1.039 56 T CA 5.588 67.674 62.100 -0.022 0.000 1.142 56 T CB -0.138 68.753 68.868 0.037 0.000 0.866 56 T HN -0.047 8.000 8.240 -0.002 0.191 0.444 57 K N -0.463 119.902 120.400 -0.057 0.000 2.103 57 K HA -0.291 3.985 4.320 -0.073 0.000 0.204 57 K C 1.738 178.296 176.600 -0.070 0.000 1.052 57 K CA 2.651 58.890 56.287 -0.080 0.000 0.945 57 K CB 0.069 32.489 32.500 -0.133 0.000 0.722 57 K HN -0.030 8.077 8.250 -0.055 0.111 0.443 58 H N -1.334 117.649 119.070 -0.145 0.000 2.462 58 H HA -0.175 4.340 4.556 -0.069 0.000 0.292 58 H C -0.015 175.247 175.328 -0.111 0.000 1.049 58 H CA 2.119 58.096 56.048 -0.119 0.000 1.334 58 H CB 0.539 30.206 29.762 -0.158 0.000 1.404 58 H HN -0.557 7.633 8.280 0.003 0.091 0.544 59 A N -0.880 121.946 122.820 0.011 0.000 2.621 59 A HA 0.095 4.450 4.320 0.058 0.000 0.329 59 A C -1.796 175.781 177.584 -0.011 0.000 1.458 59 A CA -0.412 51.627 52.037 0.003 0.000 1.052 59 A CB -0.383 18.586 19.000 -0.052 0.000 1.142 59 A HN -0.021 7.879 8.150 -0.037 0.228 0.523 60 S N 4.452 120.148 115.700 -0.006 0.000 2.527 60 S HA -0.067 4.391 4.470 -0.020 0.000 0.225 60 S C 1.126 175.756 174.600 0.049 0.000 1.046 60 S CA 1.525 59.715 58.200 -0.017 0.000 0.929 60 S CB 0.660 63.814 63.200 -0.077 0.000 0.851 60 S HN -0.077 8.235 8.310 0.004 0.000 0.565 61 H N 0.426 119.484 119.070 -0.020 0.000 2.422 61 H HA -0.041 4.508 4.556 -0.011 0.000 0.298 61 H C -0.036 175.283 175.328 -0.015 0.000 1.098 61 H CA 1.725 57.767 56.048 -0.011 0.000 1.315 61 H CB 0.491 30.255 29.762 0.003 0.000 1.382 61 H HN -0.029 8.306 8.280 0.092 0.000 0.523 62 T N -4.180 110.431 114.554 0.096 0.000 2.840 62 T HA 0.061 4.406 4.350 -0.008 0.000 0.317 62 T C -1.308 173.359 174.700 -0.054 0.000 1.401 62 T CA -0.973 61.125 62.100 -0.003 0.000 1.028 62 T CB 1.557 70.406 68.868 -0.033 0.000 1.317 62 T HN -0.680 7.595 8.240 0.101 0.026 0.495 63 G N 1.070 109.798 108.800 -0.121 0.000 2.529 63 G HA2 0.072 3.994 3.960 -0.097 0.000 0.277 63 G HA3 0.072 4.001 3.960 -0.188 -0.082 0.277 63 G C -1.757 173.005 174.900 -0.230 0.000 1.383 63 G CA -0.260 44.744 45.100 -0.159 0.000 1.050 63 G HN 0.239 8.453 8.290 -0.128 0.000 0.526 64 S N -2.818 112.734 115.700 -0.246 0.000 2.632 64 S HA 0.424 4.931 4.470 -0.197 -0.155 0.289 64 S C -0.982 173.480 174.600 -0.231 0.000 1.115 64 S CA -1.353 56.727 58.200 -0.200 0.000 0.889 64 S CB 2.714 65.859 63.200 -0.092 0.000 1.116 64 S HN -0.474 7.710 8.310 -0.211 0.000 0.486 65 W N 0.322 121.638 121.300 0.028 0.000 2.478 65 W HA 0.297 4.973 4.660 0.027 0.000 0.318 65 W C -0.226 176.262 176.519 -0.050 0.000 1.062 65 W CA -0.499 56.854 57.345 0.013 0.000 1.210 65 W CB 2.542 32.014 29.460 0.020 0.000 1.325 65 W HN -0.138 8.186 8.180 0.239 0.000 0.496 66 I N -4.002 116.656 120.570 0.147 0.000 3.023 66 I HA 0.605 4.757 4.170 -0.029 0.000 0.312 66 I C -0.155 176.018 176.117 0.092 0.000 1.056 66 I CA -2.401 58.869 61.300 -0.049 0.000 1.033 66 I CB 3.312 41.046 38.000 -0.443 0.000 1.233 66 I HN -0.476 7.872 8.210 0.229 0.000 0.462 67 G N 2.237 111.008 108.800 -0.048 0.000 3.353 67 G HA2 -0.037 4.061 3.960 0.231 0.000 0.247 67 G HA3 -0.037 4.065 3.960 -0.037 -0.165 0.247 67 G C -1.636 173.330 174.900 0.111 0.000 1.025 67 G CA 0.224 45.367 45.100 0.073 0.000 1.863 67 G HN 0.491 8.831 8.290 -0.167 -0.150 0.635 68 L N 0.939 122.301 121.223 0.232 0.000 2.381 68 L HA 0.335 4.811 4.340 0.227 0.000 0.274 68 L C -2.373 174.364 176.870 -0.222 0.000 0.988 68 L CA -0.853 54.042 54.840 0.093 0.000 0.824 68 L CB 2.957 45.020 42.059 0.006 0.000 1.263 68 L HN -0.017 8.401 8.230 0.460 0.089 0.410 69 R N 7.007 127.370 120.500 -0.229 0.000 2.514 69 R HA 0.529 4.489 4.340 -0.888 -0.153 0.296 69 R C -2.092 174.039 176.300 -0.282 0.000 1.012 69 R CA -1.462 54.292 56.100 -0.578 0.000 0.897 69 R CB 3.322 33.184 30.300 -0.730 0.000 1.184 69 R HN 1.097 9.288 8.270 0.057 0.113 0.440 70 N N 5.348 123.821 118.700 -0.378 0.000 2.508 70 N HA 0.164 5.023 4.740 -0.018 -0.130 0.285 70 N C -0.759 174.655 175.510 -0.160 0.000 1.144 70 N CA -0.329 52.594 53.050 -0.211 0.000 0.978 70 N CB 1.894 40.137 38.487 -0.406 0.000 1.180 70 N HN 0.296 8.225 8.380 -0.541 0.127 0.484 71 L N 0.540 121.737 121.223 -0.043 0.000 1.924 71 L HA -0.344 3.966 4.340 -0.050 0.000 0.222 71 L C 0.858 177.687 176.870 -0.068 0.000 1.081 71 L CA 3.668 58.484 54.840 -0.040 0.000 0.780 71 L CB -0.074 41.989 42.059 0.006 0.000 0.891 71 L HN 0.024 8.276 8.230 0.036 0.000 0.434 72 D N -3.680 116.699 120.400 -0.036 0.000 2.628 72 D HA 0.013 4.634 4.640 -0.033 0.000 0.258 72 D C 0.736 177.013 176.300 -0.038 0.000 1.165 72 D CA 2.255 56.240 54.000 -0.026 0.000 0.991 72 D CB 0.667 41.472 40.800 0.008 0.000 1.104 72 D HN -0.075 8.291 8.370 -0.006 0.000 0.438 73 L N -8.221 112.995 121.223 -0.012 0.000 1.654 73 L HA 0.489 5.025 4.340 -0.089 -0.249 0.132 73 L C -0.404 176.476 176.870 0.017 0.000 1.375 73 L CA 0.338 55.170 54.840 -0.013 0.000 1.120 73 L CB 0.953 43.051 42.059 0.066 0.000 2.321 73 L HN -0.705 7.533 8.230 0.013 0.000 0.472 74 K N -0.029 120.409 120.400 0.064 0.000 2.372 74 K HA 0.102 4.515 4.320 0.155 0.000 0.200 74 K C 0.724 177.386 176.600 0.104 0.000 1.022 74 K CA 0.193 56.539 56.287 0.099 0.000 1.125 74 K CB 0.229 32.758 32.500 0.047 0.000 0.855 74 K HN -0.314 7.965 8.250 0.049 0.000 0.524 75 G N 0.977 109.843 108.800 0.111 0.000 2.913 75 G HA2 -0.126 3.854 3.960 0.034 0.000 0.145 75 G HA3 -0.126 3.874 3.960 0.068 0.000 0.145 75 G C -1.276 173.684 174.900 0.101 0.000 1.801 75 G CA -0.804 44.343 45.100 0.078 0.000 1.033 75 G HN -0.237 8.034 8.290 0.095 0.075 0.495 76 E N 0.684 120.957 120.200 0.122 0.000 2.166 76 E HA 0.187 4.523 4.350 -0.023 0.000 0.275 76 E C -1.503 175.317 176.600 0.367 0.000 0.941 76 E CA -1.228 55.246 56.400 0.123 0.000 0.784 76 E CB 1.803 31.536 29.700 0.055 0.000 1.115 76 E HN -0.020 8.400 8.360 0.100 0.000 0.399 77 F N 2.385 122.368 119.950 0.054 0.000 2.424 77 F HA 0.116 4.664 4.527 0.035 0.000 0.356 77 F C -1.454 174.471 175.800 0.208 0.000 1.110 77 F CA -2.797 55.271 58.000 0.114 0.000 1.161 77 F CB -0.010 39.107 39.000 0.195 0.000 1.115 77 F HN 0.525 8.894 8.300 0.114 0.000 0.507 78 I N 1.559 122.339 120.570 0.350 0.000 2.530 78 I HA 0.154 4.502 4.170 0.296 0.000 0.297 78 I C -1.260 175.117 176.117 0.434 0.000 1.011 78 I CA -1.455 60.031 61.300 0.310 0.000 1.107 78 I CB 4.305 42.413 38.000 0.181 0.000 1.285 78 I HN 0.449 8.707 8.210 0.244 0.099 0.436 79 W N 5.736 127.138 121.300 0.171 0.000 2.150 79 W HA 0.313 5.282 4.660 0.203 -0.188 0.341 79 W C 1.908 178.525 176.519 0.164 0.000 1.276 79 W CA -1.435 56.018 57.345 0.179 0.000 1.238 79 W CB -0.188 29.377 29.460 0.175 0.000 1.128 79 W HN 0.614 8.898 8.180 0.375 0.121 0.581 80 V N 3.039 123.214 119.914 0.437 0.000 2.568 80 V HA -0.328 4.005 4.120 0.356 0.000 0.253 80 V C 0.382 176.622 176.094 0.244 0.000 1.072 80 V CA 2.821 65.335 62.300 0.358 0.000 1.084 80 V CB 0.252 32.294 31.823 0.364 0.000 0.676 80 V HN 0.079 8.407 8.190 0.435 0.123 0.469 81 D N -1.146 119.422 120.400 0.281 0.000 2.363 81 D HA -0.053 4.671 4.640 0.140 0.000 0.226 81 D C 0.313 176.715 176.300 0.169 0.000 1.020 81 D CA -0.259 53.865 54.000 0.208 0.000 0.892 81 D CB 0.063 41.015 40.800 0.254 0.000 0.900 81 D HN -0.070 8.492 8.370 0.386 0.040 0.531 82 G N -1.382 107.531 108.800 0.189 0.000 2.171 82 G HA2 -0.361 3.675 3.960 0.126 0.000 0.238 82 G HA3 -0.361 3.654 3.960 0.092 0.000 0.238 82 G C -1.082 173.863 174.900 0.076 0.000 1.039 82 G CA 0.133 45.307 45.100 0.122 0.000 0.759 82 G HN -0.105 8.119 8.290 0.252 0.218 0.501 83 S N -0.235 115.497 115.700 0.054 0.000 2.647 83 S HA 0.262 4.647 4.470 -0.142 0.000 0.300 83 S C -0.782 173.538 174.600 -0.468 0.000 1.129 83 S CA -1.999 56.070 58.200 -0.218 0.000 1.029 83 S CB 2.038 65.028 63.200 -0.349 0.000 1.007 83 S HN -0.836 7.591 8.310 0.194 0.000 0.484 84 H N 4.736 123.629 119.070 -0.294 0.000 2.948 84 H HA -0.130 4.488 4.556 -0.092 -0.117 0.351 84 H C -0.108 174.921 175.328 -0.498 0.000 1.079 84 H CA -0.867 55.035 56.048 -0.243 0.000 1.407 84 H CB 0.072 29.763 29.762 -0.117 0.000 1.373 84 H HN 0.396 8.627 8.280 -0.082 0.000 0.605 85 V N 2.867 122.732 119.914 -0.082 0.000 3.061 85 V HA -0.299 3.955 4.120 0.224 0.000 0.306 85 V C -0.461 175.660 176.094 0.044 0.000 1.118 85 V CA 1.959 64.375 62.300 0.193 0.000 1.231 85 V CB 0.029 32.260 31.823 0.679 0.000 0.956 85 V HN -0.285 8.032 8.190 0.211 0.000 0.499 86 D N 4.108 124.610 120.400 0.171 0.000 2.504 86 D HA 0.025 4.634 4.640 -0.052 0.000 0.276 86 D C -0.243 176.014 176.300 -0.072 0.000 1.073 86 D CA 2.150 56.157 54.000 0.013 0.000 0.905 86 D CB 1.058 41.854 40.800 -0.006 0.000 1.350 86 D HN 0.433 9.111 8.370 0.513 0.000 0.496 87 Y N -1.459 118.934 120.300 0.155 0.000 2.594 87 Y HA 0.057 4.589 4.550 -0.030 0.000 0.283 87 Y C -0.867 174.936 175.900 -0.163 0.000 1.140 87 Y CA 0.368 58.465 58.100 -0.006 0.000 1.261 87 Y CB 1.601 40.051 38.460 -0.017 0.000 1.358 87 Y HN -0.308 8.314 8.280 0.571 0.000 0.513 88 S N -3.716 111.998 115.700 0.022 0.000 3.400 88 S HA -0.258 4.178 4.470 -0.057 0.000 0.854 88 S C -1.195 172.890 174.600 -0.859 0.000 1.167 88 S CA 0.527 58.535 58.200 -0.320 0.000 0.985 88 S CB 0.443 63.461 63.200 -0.304 0.000 0.666 88 S HN 0.015 8.488 8.310 0.273 0.000 0.276 89 N N -1.393 116.650 118.700 -1.094 0.000 2.113 89 N HA 0.112 4.423 4.740 -0.716 0.000 0.223 89 N C -0.244 175.090 175.510 -0.294 0.000 1.310 89 N CA 0.249 52.781 53.050 -0.864 0.000 0.896 89 N CB 1.489 39.112 38.487 -1.439 0.000 1.097 89 N HN 0.283 8.203 8.380 -0.766 0.000 0.507 90 W N 0.206 121.686 121.300 0.300 0.000 2.900 90 W HA -0.385 4.582 4.660 0.392 -0.072 0.419 90 W C -0.580 176.057 176.519 0.197 0.000 1.205 90 W CA -1.136 56.416 57.345 0.345 0.000 1.386 90 W CB -2.826 26.900 29.460 0.443 0.000 1.491 90 W HN -0.541 7.461 8.180 -0.298 0.000 0.549 91 A N 3.278 126.261 122.820 0.271 0.000 2.435 91 A HA -0.330 4.069 4.320 0.131 0.000 0.686 91 A C -1.555 176.058 177.584 0.049 0.000 0.139 91 A CA 0.275 52.413 52.037 0.169 0.000 0.030 91 A CB -0.966 18.174 19.000 0.233 0.000 3.973 91 A HN 0.417 8.637 8.150 0.277 0.097 0.548 92 P HA -0.243 4.122 4.420 -0.091 0.000 0.215 92 P C 0.512 177.801 177.300 -0.018 0.000 1.157 92 P CA 1.021 64.100 63.100 -0.036 0.000 0.868 92 P CB 0.438 32.128 31.700 -0.016 0.000 0.788 93 G N -5.390 103.432 108.800 0.037 0.000 5.310 93 G HA2 -0.050 3.953 3.960 0.073 0.000 0.203 93 G HA3 -0.050 3.930 3.960 0.034 0.000 0.203 93 G C -1.341 173.608 174.900 0.083 0.000 0.800 93 G CA -0.013 45.122 45.100 0.057 0.000 0.754 93 G HN -0.233 8.089 8.290 0.052 0.000 0.308 94 E N 1.889 122.152 120.200 0.105 0.000 2.063 94 E HA 0.264 4.664 4.350 0.083 0.000 0.265 94 E C -0.869 175.811 176.600 0.133 0.000 0.919 94 E CA -3.364 53.097 56.400 0.102 0.000 0.756 94 E CB 0.921 30.674 29.700 0.087 0.000 1.120 94 E HN -0.373 8.056 8.360 0.115 0.000 0.414 95 P HA 0.028 4.545 4.420 0.161 0.000 0.237 95 P C -0.531 176.829 177.300 0.100 0.000 1.178 95 P CA 0.037 63.211 63.100 0.124 0.000 0.766 95 P CB 0.333 32.093 31.700 0.099 0.000 0.876 96 T N -3.945 110.662 114.554 0.088 0.000 0.541 96 T HA -0.290 4.099 4.350 0.065 0.000 0.774 96 T C -0.767 173.968 174.700 0.058 0.000 0.992 96 T CA 1.070 63.213 62.100 0.072 0.000 4.077 96 T CB -0.285 68.632 68.868 0.080 0.000 2.303 96 T HN -0.392 7.819 8.240 0.088 0.082 0.398 97 S N -2.390 113.340 115.700 0.049 0.000 2.615 97 S HA 0.085 4.579 4.470 0.039 0.000 0.277 97 S C -0.338 174.282 174.600 0.034 0.000 1.068 97 S CA -0.148 58.075 58.200 0.039 0.000 1.315 97 S CB 1.526 64.745 63.200 0.032 0.000 1.193 97 S HN -0.059 8.282 8.310 0.050 0.000 0.656 98 R N 3.096 123.618 120.500 0.037 0.000 3.710 98 R HA 0.071 4.425 4.340 0.023 0.000 0.201 98 R C -1.088 175.231 176.300 0.032 0.000 1.641 98 R CA -0.415 55.703 56.100 0.030 0.000 1.390 98 R CB -1.159 29.159 30.300 0.031 0.000 1.341 98 R HN 0.064 8.361 8.270 0.044 0.000 0.728 99 S N 1.488 117.204 115.700 0.027 0.000 2.465 99 S HA 0.113 4.606 4.470 0.037 0.000 0.279 99 S C 0.010 174.616 174.600 0.010 0.000 1.201 99 S CA -0.079 58.137 58.200 0.027 0.000 1.053 99 S CB 0.805 64.021 63.200 0.027 0.000 0.953 99 S HN -0.150 8.130 8.310 0.024 0.044 0.488 100 Q N 5.145 124.949 119.800 0.007 0.000 2.104 100 Q HA 0.168 4.483 4.340 -0.041 0.000 0.240 100 Q C -0.956 175.013 176.000 -0.051 0.000 0.743 100 Q CA 0.109 55.891 55.803 -0.036 0.000 0.920 100 Q CB 1.235 29.941 28.738 -0.054 0.000 1.198 100 Q HN 0.624 8.910 8.270 0.026 0.000 0.465 101 G N -0.856 107.971 108.800 0.044 0.000 2.352 101 G HA2 -0.083 3.986 3.960 0.182 0.000 0.303 101 G HA3 -0.083 3.987 3.960 0.184 0.000 0.303 101 G C -2.737 172.357 174.900 0.323 0.000 1.593 101 G CA 0.401 45.624 45.100 0.206 0.000 0.963 101 G HN -0.629 7.694 8.290 0.055 0.000 0.685 102 E N -1.849 118.505 120.200 0.256 0.000 2.640 102 E HA 0.086 4.592 4.350 0.031 -0.137 0.360 102 E C -2.648 173.774 176.600 -0.297 0.000 1.014 102 E CA -0.253 56.131 56.400 -0.027 0.000 0.757 102 E CB 2.193 31.827 29.700 -0.109 0.000 1.565 102 E HN 0.061 8.570 8.360 0.247 0.000 0.381 103 D N 2.382 122.466 120.400 -0.528 0.000 2.379 103 D HA 0.321 4.995 4.640 -0.502 -0.335 0.208 103 D C -1.010 174.891 176.300 -0.665 0.000 1.065 103 D CA -0.191 53.426 54.000 -0.639 0.000 0.848 103 D CB 0.927 41.199 40.800 -0.881 0.000 0.949 103 D HN 0.297 8.302 8.370 -0.608 0.000 0.509 104 c N -4.126 114.127 118.600 -0.579 0.000 3.323 104 c HA 0.425 4.684 4.570 -0.705 -0.112 0.324 104 c C -2.073 171.823 174.090 -0.324 0.000 1.428 104 c CA -1.176 54.804 56.329 -0.583 0.000 1.368 104 c CB 4.495 46.599 42.510 -0.677 0.000 1.731 104 c HN -0.780 7.126 8.230 -0.464 0.045 0.455 105 V N 0.165 119.956 119.914 -0.205 0.000 2.555 105 V HA 0.454 4.554 4.120 -0.033 0.000 0.302 105 V C -1.347 174.721 176.094 -0.044 0.000 1.038 105 V CA -1.155 61.098 62.300 -0.079 0.000 0.887 105 V CB 2.897 34.699 31.823 -0.035 0.000 0.991 105 V HN -0.125 7.923 8.190 -0.237 0.000 0.434 106 M N 2.866 122.455 119.600 -0.019 0.000 2.777 106 M HA 0.897 5.418 4.480 -0.120 -0.114 0.307 106 M C -2.042 174.212 176.300 -0.077 0.000 1.228 106 M CA -1.992 53.259 55.300 -0.081 0.000 0.871 106 M CB 4.647 37.204 32.600 -0.071 0.000 1.721 106 M HN 0.610 8.931 8.290 0.051 0.000 0.487 107 M N 0.643 120.182 119.600 -0.101 0.000 2.321 107 M HA 0.530 5.234 4.480 0.172 -0.121 0.315 107 M C -2.506 173.806 176.300 0.019 0.000 1.052 107 M CA -1.061 54.255 55.300 0.026 0.000 0.936 107 M CB 3.909 36.514 32.600 0.009 0.000 1.639 107 M HN -0.037 8.148 8.290 -0.175 0.000 0.433 108 R N 4.682 125.229 120.500 0.079 0.000 2.758 108 R HA 0.309 4.654 4.340 0.008 0.000 0.265 108 R C 1.283 177.606 176.300 0.038 0.000 1.016 108 R CA -1.312 54.814 56.100 0.043 0.000 1.040 108 R CB 2.941 33.277 30.300 0.060 0.000 1.152 108 R HN 0.122 8.480 8.270 0.148 0.000 0.503 109 G N 1.105 109.916 108.800 0.017 0.000 2.559 109 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.216 109 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 109 G C 0.564 175.470 174.900 0.010 0.000 1.126 109 G CA 1.098 46.202 45.100 0.006 0.000 0.778 109 G HN 0.602 8.899 8.290 0.013 0.000 0.543 110 S N -0.130 115.585 115.700 0.025 0.000 2.400 110 S HA -0.199 4.279 4.470 0.013 0.000 0.232 110 S C 0.918 175.528 174.600 0.017 0.000 1.025 110 S CA 1.226 59.439 58.200 0.023 0.000 0.993 110 S CB -0.320 62.903 63.200 0.038 0.000 0.808 110 S HN -0.367 7.898 8.310 0.034 0.066 0.478 111 G N -1.918 106.899 108.800 0.029 0.000 2.155 111 G HA2 -0.240 3.728 3.960 0.015 0.000 0.130 111 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.130 111 G C -1.818 173.100 174.900 0.031 0.000 1.027 111 G CA -0.147 44.964 45.100 0.018 0.000 0.705 111 G HN -0.514 7.778 8.290 0.045 0.025 0.496 112 R N -6.303 114.247 120.500 0.083 0.000 3.174 112 R HA 0.605 5.253 4.340 0.037 -0.286 0.261 112 R C -2.117 174.388 176.300 0.341 0.000 1.071 112 R CA -2.054 54.107 56.100 0.102 0.000 0.936 112 R CB 1.591 31.898 30.300 0.011 0.000 1.436 112 R HN -0.863 7.467 8.270 0.099 0.000 0.424 113 W N -3.032 118.308 121.300 0.066 0.000 2.576 113 W HA 0.590 5.433 4.660 0.093 -0.127 0.360 113 W C -0.743 175.875 176.519 0.165 0.000 1.109 113 W CA -3.525 53.892 57.345 0.119 0.000 1.237 113 W CB 1.918 31.487 29.460 0.181 0.000 1.369 113 W HN -0.333 7.952 8.180 0.174 0.000 0.609 114 N N -0.745 118.207 118.700 0.419 0.000 2.461 114 N HA 0.249 5.213 4.740 0.374 0.000 0.284 114 N C -2.577 173.108 175.510 0.293 0.000 1.049 114 N CA -0.102 53.142 53.050 0.324 0.000 0.889 114 N CB 4.002 42.606 38.487 0.195 0.000 1.365 114 N HN 0.825 9.310 8.380 0.362 0.112 0.499 115 D N 5.217 125.822 120.400 0.342 0.000 2.336 115 D HA 0.019 4.710 4.640 0.086 0.000 0.249 115 D C -1.439 174.892 176.300 0.052 0.000 1.213 115 D CA 0.424 54.514 54.000 0.150 0.000 0.870 115 D CB 0.498 41.361 40.800 0.105 0.000 1.076 115 D HN 0.384 9.024 8.370 0.450 0.000 0.483 116 A N 4.148 126.972 122.820 0.005 0.000 2.610 116 A HA 0.241 4.708 4.320 0.056 -0.113 0.291 116 A C -1.664 175.952 177.584 0.055 0.000 1.086 116 A CA -1.279 50.790 52.037 0.053 0.000 0.677 116 A CB 2.900 21.960 19.000 0.099 0.000 1.278 116 A HN -0.146 7.988 8.150 -0.026 0.000 0.414 117 F N -0.171 119.752 119.950 -0.046 0.000 2.623 117 F HA -0.208 4.368 4.527 -0.090 -0.102 0.381 117 F C 0.956 176.762 175.800 0.011 0.000 1.081 117 F CA 2.422 60.397 58.000 -0.042 0.000 1.293 117 F CB 1.249 40.238 39.000 -0.018 0.000 1.006 117 F HN -0.315 8.109 8.300 0.299 0.056 0.578 118 c N 2.296 120.798 118.600 -0.163 0.000 2.401 118 c HA -0.244 4.419 4.570 0.155 0.000 0.286 118 c C 0.044 174.288 174.090 0.256 0.000 1.332 118 c CA -0.400 55.962 56.329 0.055 0.000 1.795 118 c CB -1.009 41.459 42.510 -0.070 0.000 1.922 118 c HN 0.373 8.239 8.230 -0.606 0.000 0.520 119 D N 0.099 120.682 120.400 0.305 0.000 2.943 119 D HA 0.118 4.923 4.640 0.276 0.000 0.249 119 D C -0.153 176.301 176.300 0.256 0.000 1.231 119 D CA 0.194 54.374 54.000 0.300 0.000 0.979 119 D CB -1.476 39.508 40.800 0.306 0.000 1.053 119 D HN 0.176 8.730 8.370 0.400 0.056 0.504 120 R N 0.402 121.047 120.500 0.242 0.000 1.909 120 R HA 0.068 4.495 4.340 0.146 0.000 0.181 120 R C -0.299 176.079 176.300 0.130 0.000 1.604 120 R CA -0.167 56.032 56.100 0.164 0.000 1.298 120 R CB 1.220 31.601 30.300 0.135 0.000 0.937 120 R HN -0.537 7.850 8.270 0.293 0.058 0.490 121 K N -0.518 119.944 120.400 0.104 0.000 2.788 121 K HA 0.096 4.482 4.320 0.110 0.000 0.247 121 K C -1.736 174.861 176.600 -0.005 0.000 1.442 121 K CA 0.380 56.709 56.287 0.071 0.000 0.859 121 K CB -0.732 31.797 32.500 0.049 0.000 1.359 121 K HN 0.133 8.436 8.250 0.089 0.000 0.502 122 L N -0.452 120.745 121.223 -0.043 0.000 2.693 122 L HA 0.574 4.763 4.340 -0.251 0.000 0.253 122 L C 0.592 177.386 176.870 -0.126 0.000 1.155 122 L CA -0.601 54.062 54.840 -0.294 0.000 1.026 122 L CB 1.976 43.416 42.059 -1.032 0.000 1.817 122 L HN 0.020 8.311 8.230 0.103 0.000 0.556 123 G N -4.321 104.367 108.800 -0.187 0.000 3.988 123 G HA2 0.022 4.099 3.960 0.195 0.000 0.195 123 G HA3 0.022 4.004 3.960 0.037 0.000 0.195 123 G C -2.335 172.661 174.900 0.161 0.000 1.060 123 G CA 0.972 46.112 45.100 0.067 0.000 0.847 123 G HN 0.037 8.069 8.290 -0.430 0.000 0.515 124 A N 0.981 123.838 122.820 0.061 0.000 2.343 124 A HA 0.449 4.972 4.320 0.262 -0.046 0.308 124 A C -1.908 175.916 177.584 0.400 0.000 1.092 124 A CA -1.403 50.741 52.037 0.180 0.000 0.751 124 A CB 2.217 21.246 19.000 0.049 0.000 1.203 124 A HN -0.610 7.402 8.150 -0.230 0.000 0.452 125 W N 1.546 123.101 121.300 0.425 0.000 2.390 125 W HA 0.394 5.521 4.660 0.778 0.000 0.312 125 W C -2.891 173.809 176.519 0.301 0.000 1.123 125 W CA -1.649 55.965 57.345 0.448 0.000 1.202 125 W CB 1.612 31.204 29.460 0.220 0.000 1.251 125 W HN 0.089 8.404 8.180 0.226 0.000 0.511 126 V N 1.771 121.907 119.914 0.370 0.000 2.577 126 V HA 0.750 5.015 4.120 0.066 -0.107 0.303 126 V C -1.860 174.329 176.094 0.158 0.000 1.042 126 V CA -1.939 60.501 62.300 0.233 0.000 0.872 126 V CB 1.832 33.909 31.823 0.423 0.000 0.998 126 V HN -0.016 8.465 8.190 0.486 0.000 0.423 127 c N 7.100 125.738 118.600 0.064 0.000 3.171 127 c HA 0.573 5.239 4.570 -0.095 -0.153 0.308 127 c C -1.992 172.030 174.090 -0.113 0.000 1.334 127 c CA -1.301 54.995 56.329 -0.055 0.000 1.473 127 c CB 4.640 47.093 42.510 -0.093 0.000 1.866 127 c HN 0.219 8.396 8.230 0.068 0.093 0.465 128 D N -0.630 119.644 120.400 -0.210 0.000 2.481 128 D HA 0.482 5.087 4.640 -0.204 -0.088 0.244 128 D C -1.686 174.582 176.300 -0.054 0.000 1.057 128 D CA -1.207 52.636 54.000 -0.262 0.000 0.848 128 D CB 3.411 43.805 40.800 -0.676 0.000 1.388 128 D HN 0.852 8.991 8.370 -0.195 0.114 0.475 129 R N 0.658 121.183 120.500 0.042 0.000 2.663 129 R HA 0.304 4.663 4.340 0.033 0.000 0.267 129 R C -2.140 174.202 176.300 0.070 0.000 1.038 129 R CA -1.220 54.919 56.100 0.065 0.000 0.886 129 R CB 3.712 34.080 30.300 0.113 0.000 1.249 129 R HN 0.470 8.658 8.270 0.042 0.107 0.463 130 L N 1.898 123.158 121.223 0.062 0.000 2.461 130 L HA -0.105 4.286 4.340 0.085 0.000 0.272 130 L C 0.076 176.973 176.870 0.044 0.000 1.197 130 L CA 0.521 55.399 54.840 0.063 0.000 0.836 130 L CB -0.000 42.092 42.059 0.055 0.000 1.105 130 L HN 0.534 8.794 8.230 0.051 0.000 0.477 131 A N 2.367 125.209 122.820 0.036 0.000 2.482 131 A HA -0.143 4.180 4.320 0.005 0.000 0.249 131 A C 0.206 177.811 177.584 0.036 0.000 1.114 131 A CA 0.790 52.840 52.037 0.022 0.000 0.797 131 A CB 0.913 19.922 19.000 0.016 0.000 1.067 131 A HN -0.082 8.096 8.150 0.048 0.000 0.514 132 T N -6.215 108.365 114.554 0.043 0.000 3.235 132 T HA -0.038 4.339 4.350 0.045 0.000 0.251 132 T C -0.680 174.048 174.700 0.045 0.000 1.060 132 T CA -0.075 62.055 62.100 0.049 0.000 0.949 132 T CB -0.901 68.005 68.868 0.064 0.000 1.020 132 T HN 0.043 8.308 8.240 0.041 0.000 0.564 133 c N 2.234 120.859 118.600 0.042 0.000 2.176 133 c HA 0.248 4.848 4.570 0.049 0.000 0.329 133 c C -0.783 173.329 174.090 0.037 0.000 1.113 133 c CA -0.392 55.963 56.329 0.043 0.000 1.562 133 c CB -1.940 40.595 42.510 0.042 0.000 2.040 133 c HN -0.136 8.014 8.230 0.039 0.103 0.460 134 T N 8.472 123.047 114.554 0.035 0.000 3.223 134 T HA 0.299 4.667 4.350 0.029 0.000 0.334 134 T C -2.145 172.571 174.700 0.027 0.000 0.940 134 T CA -2.270 59.848 62.100 0.029 0.000 1.272 134 T CB 0.514 69.397 68.868 0.026 0.000 0.982 134 T HN 0.299 8.561 8.240 0.036 0.000 0.512 135 P HA 0.295 4.731 4.420 0.026 0.000 0.275 135 P C -2.218 175.094 177.300 0.020 0.000 1.228 135 P CA -1.190 61.925 63.100 0.026 0.000 0.786 135 P CB -0.457 31.260 31.700 0.029 0.000 0.927 136 P HA -0.062 4.365 4.420 0.013 0.000 0.260 136 P C -1.025 176.283 177.300 0.014 0.000 1.207 136 P CA 0.153 63.261 63.100 0.014 0.000 0.780 136 P CB -0.215 31.492 31.700 0.012 0.000 0.789 137 A N 5.034 127.862 122.820 0.013 0.000 2.473 137 A HA -0.021 4.307 4.320 0.014 0.000 0.282 137 A C -0.434 177.157 177.584 0.011 0.000 1.163 137 A CA 0.391 52.435 52.037 0.013 0.000 0.827 137 A CB -0.137 18.871 19.000 0.013 0.000 1.098 137 A HN 0.306 8.464 8.150 0.013 0.000 0.515 138 S N 1.688 117.395 115.700 0.011 0.000 2.559 138 S HA -0.081 4.394 4.470 0.009 0.000 0.212 138 S C 0.123 174.729 174.600 0.009 0.000 0.994 138 S CA -0.111 58.095 58.200 0.010 0.000 0.903 138 S CB 0.428 63.634 63.200 0.010 0.000 0.861 138 S HN 0.443 8.761 8.310 0.012 0.000 0.601 139 E N 2.981 123.187 120.200 0.010 0.000 2.265 139 E HA -0.027 4.328 4.350 0.008 0.000 0.272 139 E C -0.063 176.543 176.600 0.009 0.000 1.067 139 E CA 0.057 56.462 56.400 0.009 0.000 0.900 139 E CB 0.369 30.075 29.700 0.009 0.000 1.017 139 E HN -0.037 8.329 8.360 0.010 0.000 0.431 140 G N 3.677 112.482 108.800 0.008 0.000 2.343 140 G HA2 -0.085 3.881 3.960 0.009 0.000 0.254 140 G HA3 -0.085 3.880 3.960 0.008 0.000 0.254 140 G C -0.450 174.455 174.900 0.009 0.000 1.277 140 G CA -0.327 44.778 45.100 0.008 0.000 0.909 140 G HN 0.160 8.454 8.290 0.008 0.000 0.502 141 S N 4.942 120.648 115.700 0.009 0.000 2.562 141 S HA -0.263 4.213 4.470 0.009 0.000 0.281 141 S C 0.378 174.983 174.600 0.009 0.000 1.333 141 S CA 0.365 58.571 58.200 0.009 0.000 1.052 141 S CB 0.886 64.093 63.200 0.011 0.000 0.884 141 S HN -0.109 8.207 8.310 0.010 0.000 0.506 142 A N 5.785 128.610 122.820 0.008 0.000 1.977 142 A HA -0.166 4.158 4.320 0.007 0.000 0.256 142 A C -0.555 177.033 177.584 0.007 0.000 1.365 142 A CA 0.827 52.868 52.037 0.007 0.000 0.721 142 A CB -0.660 18.345 19.000 0.008 0.000 1.192 142 A HN 0.288 8.443 8.150 0.008 0.000 0.289 143 E N 0.000 120.204 120.200 0.006 0.000 2.725 143 E HA 0.000 4.354 4.350 0.006 0.000 0.291 143 E CA 0.000 56.404 56.400 0.006 0.000 0.976 143 E CB 0.000 29.703 29.700 0.006 0.000 0.812 143 E HN 0.000 8.364 8.360 0.006 0.000 0.440