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 2go0_1_A DATA FIRST_RESID 1 DATA SEQUENCE RcPKGSKAYG SHcYALFLSP KSWTDADLAc QKRPSGNLVS VLSGAEGSFV DATA SEQUENCE SSLVKSIGNS YSYVWIGLHD PTQGTEPNGE GWEWSSSDVM NYFAWERNPS DATA SEQUENCE TISSPGHcAS LSRSTAFLRW KDYNcNVRLP YVcKFTD 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 R HA 0.000 4.358 4.340 0.030 0.000 0.208 1 R C 0.000 176.326 176.300 0.043 0.000 0.893 1 R CA 0.000 56.117 56.100 0.028 0.000 0.921 1 R CB 0.000 30.317 30.300 0.029 0.000 0.687 2 c N 5.356 123.990 118.600 0.057 0.000 2.891 2 c HA 0.475 5.108 4.570 0.105 0.000 0.342 2 c C -2.577 171.572 174.090 0.099 0.000 1.126 2 c CA -2.034 54.344 56.329 0.082 0.000 1.322 2 c CB 1.118 43.665 42.510 0.061 0.000 1.763 2 c HN 0.272 8.532 8.230 0.050 0.000 0.491 3 P HA -0.001 4.467 4.420 0.080 0.000 0.270 3 P C -1.546 175.795 177.300 0.067 0.000 1.227 3 P CA -0.533 62.630 63.100 0.105 0.000 0.788 3 P CB 0.798 32.583 31.700 0.142 0.000 0.926 4 K N 0.771 121.191 120.400 0.033 0.000 2.436 4 K HA -0.220 4.112 4.320 0.020 0.000 0.275 4 K C 1.346 177.949 176.600 0.004 0.000 0.999 4 K CA 1.503 57.798 56.287 0.013 0.000 0.980 4 K CB -0.152 32.346 32.500 -0.005 0.000 0.919 4 K HN 0.089 8.354 8.250 0.025 0.000 0.484 5 G N 2.557 111.359 108.800 0.003 0.000 2.212 5 G HA2 -0.239 3.710 3.960 -0.018 0.000 0.266 5 G HA3 -0.239 3.701 3.960 -0.034 0.000 0.266 5 G C -0.027 174.888 174.900 0.025 0.000 0.978 5 G CA -0.020 45.074 45.100 -0.010 0.000 0.632 5 G HN 0.523 8.817 8.290 0.007 0.000 0.537 6 S N 1.727 117.465 115.700 0.063 0.000 2.585 6 S HA 0.284 4.951 4.470 0.143 -0.110 0.277 6 S C -0.504 174.174 174.600 0.129 0.000 1.241 6 S CA -0.146 58.128 58.200 0.123 0.000 1.041 6 S CB 2.357 65.656 63.200 0.165 0.000 0.987 6 S HN -0.350 7.749 8.310 0.054 0.244 0.512 7 K N 3.099 123.612 120.400 0.188 0.000 2.468 7 K HA 0.294 4.717 4.320 0.171 0.000 0.252 7 K C -1.654 175.106 176.600 0.267 0.000 0.932 7 K CA -1.097 55.324 56.287 0.225 0.000 0.794 7 K CB 4.395 37.087 32.500 0.320 0.000 1.241 7 K HN 0.520 8.805 8.250 0.233 0.105 0.428 8 A N 4.160 127.088 122.820 0.180 0.000 2.286 8 A HA 0.517 5.185 4.320 0.288 -0.175 0.286 8 A C -1.049 176.612 177.584 0.128 0.000 1.097 8 A CA -1.048 51.094 52.037 0.175 0.000 0.821 8 A CB 1.937 20.962 19.000 0.042 0.000 1.076 8 A HN 0.287 8.518 8.150 0.134 0.000 0.490 9 Y N 2.076 122.385 120.300 0.014 0.000 2.409 9 Y HA -0.050 4.308 4.550 -0.320 0.000 0.321 9 Y C -0.151 175.740 175.900 -0.016 0.000 1.209 9 Y CA 0.592 58.558 58.100 -0.224 0.000 1.086 9 Y CB 1.678 39.743 38.460 -0.659 0.000 1.320 9 Y HN -0.116 8.372 8.280 0.347 0.000 0.440 10 G N 8.521 117.023 108.800 -0.496 0.000 5.359 10 G HA2 -0.334 3.429 3.960 -0.328 0.000 0.333 10 G HA3 -0.334 3.633 3.960 0.012 0.000 0.333 10 G C -0.795 174.041 174.900 -0.107 0.000 1.365 10 G CA 1.169 46.145 45.100 -0.207 0.000 1.008 10 G HN 0.187 7.882 8.290 -0.991 0.000 0.816 11 S N 2.720 118.411 115.700 -0.016 0.000 2.663 11 S HA 0.086 4.428 4.470 -0.214 0.000 0.215 11 S C -1.843 172.386 174.600 -0.619 0.000 0.758 11 S CA -0.138 57.904 58.200 -0.263 0.000 0.967 11 S CB 1.014 64.030 63.200 -0.308 0.000 1.586 11 S HN 0.105 8.503 8.310 0.197 0.031 0.506 12 H N -2.192 116.860 119.070 -0.029 0.000 3.046 12 H HA 0.258 4.740 4.556 -0.237 -0.068 0.363 12 H C -1.955 173.146 175.328 -0.379 0.000 1.203 12 H CA -0.005 55.892 56.048 -0.253 0.000 1.169 12 H CB 4.430 33.957 29.762 -0.390 0.000 1.851 12 H HN -0.703 7.662 8.280 0.142 0.000 0.546 13 c N 2.318 120.537 118.600 -0.634 0.000 2.415 13 c HA 0.056 4.504 4.570 -0.204 0.000 0.369 13 c C -0.379 173.113 174.090 -0.998 0.000 1.279 13 c CA 0.932 56.823 56.329 -0.731 0.000 1.886 13 c CB -1.143 40.821 42.510 -0.911 0.000 2.468 13 c HN 0.560 8.202 8.230 -0.726 0.153 0.553 14 Y N 5.714 125.845 120.300 -0.282 0.000 2.361 14 Y HA 0.552 5.334 4.550 -0.024 -0.247 0.332 14 Y C -0.645 175.326 175.900 0.120 0.000 1.101 14 Y CA -1.209 56.868 58.100 -0.037 0.000 1.137 14 Y CB 2.596 41.096 38.460 0.067 0.000 1.207 14 Y HN 0.738 9.094 8.280 0.326 0.119 0.463 15 A N 0.398 123.458 122.820 0.400 0.000 2.455 15 A HA 0.420 4.879 4.320 0.232 0.000 0.300 15 A C -2.656 175.098 177.584 0.283 0.000 1.040 15 A CA -1.562 50.684 52.037 0.349 0.000 0.697 15 A CB 3.550 22.855 19.000 0.509 0.000 1.265 15 A HN 0.364 8.761 8.150 0.412 0.000 0.407 16 L N 2.346 123.626 121.223 0.095 0.000 2.292 16 L HA 0.309 4.788 4.340 0.040 -0.115 0.284 16 L C -1.276 175.525 176.870 -0.114 0.000 1.065 16 L CA -0.345 54.499 54.840 0.007 0.000 0.806 16 L CB 1.240 43.261 42.059 -0.064 0.000 1.175 16 L HN 0.236 8.487 8.230 0.034 0.000 0.431 17 F N 7.841 127.530 119.950 -0.435 0.000 2.347 17 F HA 0.216 4.585 4.527 -0.263 0.000 0.366 17 F C -0.405 175.198 175.800 -0.328 0.000 1.107 17 F CA -1.204 56.534 58.000 -0.437 0.000 1.058 17 F CB 1.495 40.011 39.000 -0.808 0.000 1.236 17 F HN 0.711 8.915 8.300 -0.160 0.000 0.456 18 L N 3.075 124.208 121.223 -0.150 0.000 2.749 18 L HA -0.176 4.006 4.340 -0.264 0.000 0.245 18 L C -1.114 175.680 176.870 -0.126 0.000 1.156 18 L CA 0.607 55.340 54.840 -0.178 0.000 0.890 18 L CB -1.288 40.700 42.059 -0.117 0.000 1.036 18 L HN 0.376 8.482 8.230 -0.208 0.000 0.441 19 S N -1.642 114.077 115.700 0.031 0.000 2.438 19 S HA 0.305 4.823 4.470 0.079 0.000 0.293 19 S C -2.081 172.654 174.600 0.225 0.000 1.141 19 S CA -2.815 55.470 58.200 0.142 0.000 1.080 19 S CB 0.721 64.076 63.200 0.258 0.000 0.978 19 S HN -0.596 7.585 8.310 0.073 0.173 0.479 20 P HA -0.046 4.613 4.420 0.192 -0.123 0.269 20 P C -1.576 175.846 177.300 0.203 0.000 1.209 20 P CA -0.223 62.984 63.100 0.180 0.000 0.776 20 P CB 0.471 32.254 31.700 0.139 0.000 0.876 21 K N 0.836 121.357 120.400 0.202 0.000 2.575 21 K HA 0.213 4.558 4.320 0.041 0.000 0.255 21 K C -0.732 175.925 176.600 0.095 0.000 0.953 21 K CA -0.899 55.407 56.287 0.031 0.000 0.840 21 K CB 3.727 36.053 32.500 -0.291 0.000 1.303 21 K HN -0.184 8.300 8.250 0.299 -0.055 0.438 22 S N 4.850 120.596 115.700 0.076 0.000 2.550 22 S HA -0.263 4.639 4.470 0.379 -0.205 0.285 22 S C 1.185 175.637 174.600 -0.246 0.000 1.326 22 S CA 0.975 59.238 58.200 0.105 0.000 1.037 22 S CB 0.736 63.969 63.200 0.054 0.000 0.838 22 S HN 0.620 8.958 8.310 0.047 0.000 0.519 23 W N 6.933 127.720 121.300 -0.855 0.000 2.387 23 W HA -0.234 3.609 4.660 -1.362 0.000 0.272 23 W C 1.131 177.285 176.519 -0.608 0.000 1.224 23 W CA 3.258 59.841 57.345 -1.270 0.000 1.210 23 W CB 0.251 28.639 29.460 -1.787 0.000 1.125 23 W HN 0.928 8.923 8.180 -0.308 0.000 0.572 24 T N -1.600 112.880 114.554 -0.124 0.000 3.057 24 T HA -0.164 4.046 4.350 -0.233 0.000 0.254 24 T C 0.903 175.435 174.700 -0.279 0.000 1.094 24 T CA 3.265 65.291 62.100 -0.124 0.000 1.088 24 T CB -0.168 68.743 68.868 0.073 0.000 0.934 24 T HN -0.388 7.772 8.240 -0.056 0.047 0.497 25 D N 2.409 122.639 120.400 -0.283 0.000 2.201 25 D HA -0.132 4.381 4.640 -0.213 0.000 0.209 25 D C 1.069 177.114 176.300 -0.424 0.000 0.961 25 D CA 2.496 56.335 54.000 -0.269 0.000 0.861 25 D CB 0.158 40.853 40.800 -0.174 0.000 0.997 25 D HN -0.209 7.811 8.370 -0.259 0.195 0.486 26 A N -1.556 120.895 122.820 -0.616 0.000 1.968 26 A HA -0.255 3.513 4.320 -0.920 0.000 0.217 26 A C 1.168 178.330 177.584 -0.704 0.000 1.169 26 A CA 3.084 54.582 52.037 -0.899 0.000 0.638 26 A CB -0.425 17.788 19.000 -1.311 0.000 0.812 26 A HN 0.510 8.205 8.150 -0.584 0.105 0.446 27 D N -0.696 119.234 120.400 -0.782 0.000 2.097 27 D HA -0.232 3.981 4.640 -0.712 0.000 0.195 27 D C 1.716 177.735 176.300 -0.469 0.000 0.989 27 D CA 3.187 56.726 54.000 -0.767 0.000 0.827 27 D CB 0.022 40.104 40.800 -1.197 0.000 0.966 27 D HN -0.547 7.294 8.370 -0.853 0.017 0.456 28 L N -0.921 120.068 121.223 -0.390 0.000 2.156 28 L HA -0.156 4.051 4.340 -0.222 0.000 0.208 28 L C 1.420 178.152 176.870 -0.230 0.000 1.095 28 L CA 2.431 57.119 54.840 -0.253 0.000 0.770 28 L CB 0.000 41.942 42.059 -0.196 0.000 0.914 28 L HN -0.727 7.249 8.230 -0.424 0.000 0.439 29 A N -0.850 121.804 122.820 -0.275 0.000 1.843 29 A HA -0.214 3.996 4.320 -0.183 0.000 0.213 29 A C 2.322 179.766 177.584 -0.234 0.000 1.202 29 A CA 2.979 54.873 52.037 -0.238 0.000 0.607 29 A CB -0.883 17.954 19.000 -0.271 0.000 0.847 29 A HN 0.088 7.954 8.150 -0.341 0.080 0.445 30 c N -0.440 117.999 118.600 -0.269 0.000 2.430 30 c HA -0.260 4.191 4.570 -0.198 0.000 0.288 30 c C 1.094 175.090 174.090 -0.157 0.000 1.448 30 c CA 2.154 58.367 56.329 -0.194 0.000 1.784 30 c CB -2.604 39.820 42.510 -0.143 0.000 1.776 30 c HN 0.307 8.216 8.230 -0.347 0.113 0.547 31 Q N -0.225 119.467 119.800 -0.179 0.000 2.187 31 Q HA -0.180 4.475 4.340 -0.115 -0.384 0.199 31 Q C 1.179 177.117 176.000 -0.104 0.000 0.957 31 Q CA 2.223 57.945 55.803 -0.136 0.000 0.857 31 Q CB 0.132 28.779 28.738 -0.153 0.000 0.929 31 Q HN -0.409 7.630 8.270 -0.220 0.099 0.453 32 K N -3.579 116.751 120.400 -0.118 0.000 2.574 32 K HA -0.195 4.079 4.320 -0.077 0.000 0.193 32 K C 0.588 177.135 176.600 -0.088 0.000 1.035 32 K CA 0.660 56.891 56.287 -0.094 0.000 0.982 32 K CB -0.272 32.169 32.500 -0.099 0.000 0.795 32 K HN -0.322 7.700 8.250 -0.143 0.142 0.491 33 R N -0.282 120.162 120.500 -0.094 0.000 2.549 33 R HA 0.300 4.575 4.340 -0.109 0.000 0.267 33 R C -1.661 174.640 176.300 0.002 0.000 1.045 33 R CA -2.770 53.281 56.100 -0.082 0.000 1.115 33 R CB -0.000 30.222 30.300 -0.129 0.000 1.121 33 R HN -0.815 7.174 8.270 -0.100 0.221 0.543 34 P HA -0.141 4.308 4.420 0.048 0.000 0.231 34 P C -1.414 175.952 177.300 0.110 0.000 1.210 34 P CA 0.920 64.069 63.100 0.082 0.000 1.332 34 P CB -1.753 30.019 31.700 0.120 0.000 1.594 35 S N -3.880 111.855 115.700 0.060 0.000 3.270 35 S HA -0.392 4.089 4.470 0.019 0.000 0.293 35 S C 0.073 174.683 174.600 0.018 0.000 1.278 35 S CA 1.421 59.651 58.200 0.049 0.000 1.038 35 S CB -1.878 61.383 63.200 0.102 0.000 1.218 35 S HN 0.212 8.535 8.310 0.031 0.006 0.659 36 G N -1.458 107.365 108.800 0.039 0.000 2.683 36 G HA2 0.090 4.134 3.960 -0.012 0.000 0.260 36 G HA3 0.090 4.168 3.960 0.092 -0.063 0.260 36 G C -1.597 173.263 174.900 -0.067 0.000 1.238 36 G CA -0.355 44.758 45.100 0.021 0.000 0.934 36 G HN -0.213 7.954 8.290 0.054 0.155 0.534 37 N N -3.643 115.007 118.700 -0.082 0.000 5.240 37 N HA -0.046 4.565 4.740 -0.166 0.029 0.179 37 N C -1.042 174.410 175.510 -0.097 0.000 1.071 37 N CA 0.364 53.338 53.050 -0.126 0.000 0.951 37 N CB 3.351 41.765 38.487 -0.121 0.000 1.566 37 N HN -0.245 8.106 8.380 -0.049 0.000 0.633 38 L N 0.980 122.113 121.223 -0.149 0.000 2.931 38 L HA -0.295 4.230 4.340 0.040 -0.161 0.321 38 L C 1.431 178.342 176.870 0.067 0.000 1.210 38 L CA 1.516 56.328 54.840 -0.047 0.000 0.856 38 L CB -0.098 41.852 42.059 -0.182 0.000 1.164 38 L HN 0.440 8.508 8.230 -0.269 0.000 0.527 39 V N 3.156 123.167 119.914 0.162 0.000 3.103 39 V HA -0.361 3.889 4.120 0.216 0.000 0.292 39 V C -1.433 174.789 176.094 0.213 0.000 1.269 39 V CA 1.755 64.195 62.300 0.235 0.000 1.370 39 V CB 1.200 33.213 31.823 0.317 0.000 0.945 39 V HN -0.316 7.997 8.190 0.204 0.000 0.521 40 S N 3.859 119.692 115.700 0.223 0.000 2.739 40 S HA 0.440 5.025 4.470 0.191 0.000 0.306 40 S C -1.355 173.275 174.600 0.050 0.000 1.115 40 S CA -1.442 56.835 58.200 0.127 0.000 0.985 40 S CB 2.050 65.267 63.200 0.028 0.000 1.133 40 S HN 0.097 8.617 8.310 0.350 0.000 0.541 41 V N -1.294 118.509 119.914 -0.185 0.000 2.925 41 V HA 0.290 4.464 4.120 -0.147 -0.142 0.252 41 V C -2.029 173.645 176.094 -0.701 0.000 0.913 41 V CA -0.490 61.684 62.300 -0.211 0.000 0.933 41 V CB -0.018 31.930 31.823 0.207 0.000 1.039 41 V HN -0.146 7.800 8.190 -0.406 0.000 0.507 42 L N 2.039 122.919 121.223 -0.572 0.000 2.959 42 L HA 0.290 4.285 4.340 -0.576 0.000 0.259 42 L C -0.946 175.725 176.870 -0.331 0.000 1.185 42 L CA -0.861 53.675 54.840 -0.506 0.000 0.998 42 L CB 0.730 42.529 42.059 -0.433 0.000 1.337 42 L HN -0.366 7.893 8.230 -0.380 -0.258 0.555 43 S N -1.513 113.863 115.700 -0.540 0.000 2.546 43 S HA 0.117 4.288 4.470 -0.498 0.000 0.274 43 S C 0.557 174.555 174.600 -1.004 0.000 1.121 43 S CA -1.296 56.550 58.200 -0.590 0.000 0.887 43 S CB 2.511 65.571 63.200 -0.233 0.000 1.094 43 S HN -0.844 7.094 8.310 -0.519 0.060 0.474 44 G N 2.759 111.043 108.800 -0.860 0.000 2.509 44 G HA2 -0.141 3.341 3.960 -0.796 0.000 0.218 44 G HA3 -0.141 3.665 3.960 -0.257 0.000 0.218 44 G C 0.002 174.745 174.900 -0.262 0.000 1.124 44 G CA 1.807 46.567 45.100 -0.565 0.000 0.776 44 G HN 0.752 8.707 8.290 -0.559 0.000 0.547 45 A N -0.092 122.603 122.820 -0.207 0.000 1.984 45 A HA -0.193 4.105 4.320 -0.036 0.000 0.214 45 A C 1.129 178.625 177.584 -0.147 0.000 1.173 45 A CA 2.282 54.274 52.037 -0.076 0.000 0.673 45 A CB -0.163 18.852 19.000 0.025 0.000 0.830 45 A HN -0.418 7.539 8.150 -0.240 0.049 0.453 46 E N -0.269 119.763 120.200 -0.280 0.000 2.072 46 E HA -0.247 3.564 4.350 -0.899 0.000 0.190 46 E C 2.219 178.697 176.600 -0.203 0.000 0.982 46 E CA 2.331 58.438 56.400 -0.488 0.000 0.803 46 E CB -0.347 29.095 29.700 -0.429 0.000 0.755 46 E HN -0.481 7.626 8.360 -0.262 0.096 0.453 47 G N -2.292 106.449 108.800 -0.099 0.000 2.432 47 G HA2 -0.301 3.816 3.960 0.262 0.000 0.219 47 G HA3 -0.301 3.829 3.960 0.283 0.000 0.219 47 G C 1.302 176.263 174.900 0.101 0.000 1.135 47 G CA 2.078 47.270 45.100 0.155 0.000 0.767 47 G HN 0.009 8.156 8.290 -0.239 0.000 0.550 48 S N 1.176 116.891 115.700 0.024 0.000 2.446 48 S HA -0.123 4.372 4.470 0.041 0.000 0.225 48 S C 1.187 175.783 174.600 -0.006 0.000 1.016 48 S CA 2.015 60.229 58.200 0.023 0.000 0.943 48 S CB 0.046 63.256 63.200 0.017 0.000 0.786 48 S HN -0.737 7.448 8.310 -0.027 0.108 0.508 49 F N 3.948 123.779 119.950 -0.199 0.000 2.128 49 F HA -0.274 4.145 4.527 -0.180 0.000 0.295 49 F C 1.493 177.152 175.800 -0.235 0.000 1.100 49 F CA 4.110 61.952 58.000 -0.263 0.000 1.260 49 F CB 0.401 39.088 39.000 -0.521 0.000 1.009 49 F HN -0.103 8.013 8.300 0.025 0.199 0.476 50 V N -1.754 118.119 119.914 -0.068 0.000 2.407 50 V HA -0.603 3.456 4.120 -0.101 0.000 0.248 50 V C 1.479 177.514 176.094 -0.098 0.000 1.055 50 V CA 4.363 66.621 62.300 -0.070 0.000 1.049 50 V CB -0.524 31.321 31.823 0.037 0.000 0.662 50 V HN 0.460 8.522 8.190 -0.036 0.106 0.455 51 S N -1.039 114.637 115.700 -0.040 0.000 2.368 51 S HA -0.329 4.132 4.470 -0.014 0.000 0.225 51 S C 2.269 176.752 174.600 -0.195 0.000 1.030 51 S CA 3.493 61.675 58.200 -0.030 0.000 0.999 51 S CB -0.344 62.922 63.200 0.109 0.000 0.844 51 S HN -0.673 7.629 8.310 0.004 0.010 0.459 52 S N 2.075 117.640 115.700 -0.225 0.000 2.453 52 S HA -0.182 4.166 4.470 -0.205 0.000 0.231 52 S C 1.346 175.742 174.600 -0.341 0.000 1.005 52 S CA 2.219 60.252 58.200 -0.279 0.000 0.949 52 S CB -0.131 62.869 63.200 -0.333 0.000 0.774 52 S HN -0.469 7.711 8.310 -0.216 0.000 0.510 53 L N -1.256 119.744 121.223 -0.372 0.000 2.313 53 L HA -0.047 4.113 4.340 -0.300 0.000 0.214 53 L C 0.653 177.373 176.870 -0.251 0.000 1.119 53 L CA 1.659 56.320 54.840 -0.299 0.000 0.809 53 L CB 0.524 42.440 42.059 -0.238 0.000 0.933 53 L HN -0.616 7.236 8.230 -0.370 0.156 0.449 54 V N -9.325 110.389 119.914 -0.333 0.000 3.159 54 V HA 0.206 4.147 4.120 -0.297 0.000 0.333 54 V C 0.467 176.099 176.094 -0.771 0.000 1.424 54 V CA -1.293 60.751 62.300 -0.427 0.000 1.125 54 V CB -0.098 31.504 31.823 -0.367 0.000 1.075 54 V HN -0.558 7.279 8.190 -0.352 0.142 0.482 55 K N 1.534 121.558 120.400 -0.628 0.000 2.426 55 K HA -0.086 3.550 4.320 -1.140 0.000 0.193 55 K C -0.011 176.458 176.600 -0.218 0.000 1.028 55 K CA 1.829 57.782 56.287 -0.557 0.000 1.047 55 K CB -0.171 32.209 32.500 -0.200 0.000 0.821 55 K HN -0.459 7.358 8.250 -0.434 0.172 0.513 56 S N -3.274 112.307 115.700 -0.198 0.000 2.664 56 S HA 0.085 4.529 4.470 -0.042 0.000 0.245 56 S C 0.537 175.099 174.600 -0.063 0.000 1.019 56 S CA -0.834 57.313 58.200 -0.088 0.000 0.996 56 S CB 0.316 63.467 63.200 -0.083 0.000 0.878 56 S HN -0.367 7.730 8.310 -0.254 0.060 0.493 57 I N 2.063 122.582 120.570 -0.085 0.000 2.099 57 I HA -0.234 3.914 4.170 -0.036 0.000 0.239 57 I C -0.156 176.016 176.117 0.092 0.000 1.066 57 I CA 2.144 63.438 61.300 -0.009 0.000 1.324 57 I CB 0.599 38.596 38.000 -0.005 0.000 1.037 57 I HN -0.872 7.161 8.210 -0.173 0.072 0.401 58 G N -4.047 104.827 108.800 0.124 0.000 2.301 58 G HA2 -0.197 3.807 3.960 0.072 0.000 0.290 58 G HA3 -0.197 3.843 3.960 0.133 0.000 0.290 58 G C -1.341 173.624 174.900 0.108 0.000 1.669 58 G CA -0.837 44.332 45.100 0.115 0.000 0.945 58 G HN -0.544 7.818 8.290 0.121 0.000 0.710 59 N N 1.664 120.395 118.700 0.052 0.000 2.247 59 N HA -0.336 4.443 4.740 0.065 0.000 0.189 59 N C 1.371 176.851 175.510 -0.050 0.000 1.009 59 N CA 1.862 54.928 53.050 0.026 0.000 0.872 59 N CB -0.201 38.288 38.487 0.004 0.000 0.980 59 N HN 0.309 8.714 8.380 0.041 0.000 0.436 60 S N -1.642 113.962 115.700 -0.159 0.000 2.653 60 S HA -0.139 4.118 4.470 -0.357 0.000 0.233 60 S C -1.160 172.892 174.600 -0.913 0.000 0.970 60 S CA 1.244 59.146 58.200 -0.496 0.000 0.947 60 S CB 0.074 62.918 63.200 -0.593 0.000 0.771 60 S HN -0.160 8.061 8.310 -0.092 0.033 0.538 61 Y N -1.563 118.784 120.300 0.079 0.000 2.348 61 Y HA 0.023 4.630 4.550 0.095 0.000 0.321 61 Y C -1.490 174.508 175.900 0.162 0.000 1.163 61 Y CA -0.735 57.427 58.100 0.103 0.000 1.070 61 Y CB 1.999 40.510 38.460 0.085 0.000 1.250 61 Y HN -0.400 7.650 8.280 0.014 0.238 0.425 62 S N -0.780 115.128 115.700 0.347 0.000 2.564 62 S HA 0.020 4.656 4.470 0.276 0.000 0.231 62 S C -1.064 173.685 174.600 0.248 0.000 1.067 62 S CA 0.311 58.686 58.200 0.291 0.000 0.908 62 S CB 1.172 64.535 63.200 0.271 0.000 0.809 62 S HN -0.011 8.509 8.310 0.350 0.000 0.491 63 Y N -0.158 120.201 120.300 0.099 0.000 2.567 63 Y HA 0.609 5.403 4.550 0.095 -0.188 0.333 63 Y C 0.194 176.104 175.900 0.018 0.000 1.106 63 Y CA -0.467 57.634 58.100 0.002 0.000 1.157 63 Y CB 3.165 41.441 38.460 -0.308 0.000 1.277 63 Y HN -0.776 7.790 8.280 0.477 0.000 0.490 64 V N -0.965 119.041 119.914 0.152 0.000 2.808 64 V HA 0.264 4.590 4.120 0.094 -0.150 0.308 64 V C -1.609 174.611 176.094 0.211 0.000 1.099 64 V CA -0.986 61.401 62.300 0.146 0.000 0.920 64 V CB 4.374 36.305 31.823 0.180 0.000 1.014 64 V HN 0.016 8.378 8.190 0.163 -0.074 0.425 65 W N 5.575 127.011 121.300 0.227 0.000 2.184 65 W HA 0.015 4.841 4.660 0.276 0.000 0.338 65 W C -0.659 176.019 176.519 0.265 0.000 1.257 65 W CA 0.443 57.941 57.345 0.255 0.000 1.243 65 W CB 1.753 31.334 29.460 0.201 0.000 1.122 65 W HN -0.014 8.384 8.180 0.363 0.000 0.585 66 I N -7.958 113.039 120.570 0.712 0.000 3.343 66 I HA 0.516 4.901 4.170 0.358 0.000 0.315 66 I C -0.595 175.768 176.117 0.410 0.000 1.153 66 I CA -2.518 59.044 61.300 0.436 0.000 0.952 66 I CB 3.025 41.236 38.000 0.351 0.000 1.287 66 I HN -0.447 8.369 8.210 1.010 0.000 0.472 67 G N 0.900 109.886 108.800 0.311 0.000 3.541 67 G HA2 0.089 4.201 3.960 0.253 0.000 0.253 67 G HA3 0.089 4.300 3.960 0.225 -0.117 0.253 67 G C -1.902 173.309 174.900 0.518 0.000 1.017 67 G CA 0.009 45.313 45.100 0.339 0.000 1.832 67 G HN 0.244 8.698 8.290 0.273 0.000 0.649 68 L N 3.869 125.439 121.223 0.579 0.000 2.381 68 L HA 0.670 5.280 4.340 0.206 -0.147 0.274 68 L C -2.094 174.852 176.870 0.126 0.000 0.988 68 L CA -1.532 53.452 54.840 0.240 0.000 0.824 68 L CB 2.669 44.696 42.059 -0.054 0.000 1.263 68 L HN -0.495 8.135 8.230 0.787 0.073 0.410 69 H N 2.484 121.472 119.070 -0.136 0.000 2.960 69 H HA 0.525 4.879 4.556 -0.499 -0.097 0.303 69 H C -1.947 173.276 175.328 -0.175 0.000 1.412 69 H CA -2.218 53.606 56.048 -0.372 0.000 1.227 69 H CB 3.508 32.890 29.762 -0.633 0.000 1.912 69 H HN 0.765 9.034 8.280 -0.018 0.000 0.583 70 D N -0.202 120.018 120.400 -0.301 0.000 2.443 70 D HA 0.375 4.899 4.640 -0.194 0.000 0.221 70 D C -0.614 175.529 176.300 -0.262 0.000 1.097 70 D CA -3.326 50.530 54.000 -0.240 0.000 0.865 70 D CB -0.022 40.721 40.800 -0.095 0.000 1.034 70 D HN -0.391 7.905 8.370 -0.123 0.000 0.511 71 P HA -0.070 4.402 4.420 0.087 0.000 0.228 71 P C -0.067 177.167 177.300 -0.111 0.000 1.151 71 P CA 1.420 64.440 63.100 -0.133 0.000 0.770 71 P CB -0.005 31.599 31.700 -0.160 0.000 0.786 72 T N -6.622 107.837 114.554 -0.159 0.000 2.867 72 T HA -0.191 4.085 4.350 -0.124 0.000 0.268 72 T C 0.220 174.801 174.700 -0.198 0.000 1.057 72 T CA 1.357 63.365 62.100 -0.153 0.000 1.136 72 T CB 0.612 69.395 68.868 -0.141 0.000 0.874 72 T HN -0.347 7.730 8.240 -0.173 0.060 0.466 73 Q N -2.018 117.586 119.800 -0.325 0.000 2.437 73 Q HA -0.491 3.336 4.340 -0.856 0.000 0.274 73 Q C -0.545 175.237 176.000 -0.364 0.000 1.165 73 Q CA 0.434 55.962 55.803 -0.458 0.000 0.925 73 Q CB -1.661 26.962 28.738 -0.192 0.000 1.327 73 Q HN -0.343 7.712 8.270 -0.330 0.017 0.505 74 G N -2.103 106.502 108.800 -0.325 0.000 2.545 74 G HA2 -0.288 3.622 3.960 -0.084 0.000 0.279 74 G HA3 -0.288 3.628 3.960 -0.075 0.000 0.279 74 G C -0.667 174.182 174.900 -0.085 0.000 1.131 74 G CA 0.352 45.375 45.100 -0.128 0.000 1.100 74 G HN -0.238 7.811 8.290 -0.366 0.022 0.525 75 T N -3.196 111.306 114.554 -0.087 0.000 3.705 75 T HA -0.055 4.265 4.350 -0.050 0.000 0.267 75 T C -0.775 173.888 174.700 -0.062 0.000 0.954 75 T CA -0.054 62.007 62.100 -0.065 0.000 1.149 75 T CB 1.122 69.948 68.868 -0.068 0.000 1.118 75 T HN -0.582 7.596 8.240 -0.103 0.000 0.414 76 E N 4.698 124.852 120.200 -0.077 0.000 2.924 76 E HA -0.040 4.264 4.350 -0.075 0.000 0.236 76 E C -0.403 176.162 176.600 -0.059 0.000 1.028 76 E CA -0.800 55.554 56.400 -0.077 0.000 0.952 76 E CB 0.050 29.689 29.700 -0.102 0.000 0.918 76 E HN -0.014 8.292 8.360 -0.091 0.000 0.536 77 P HA -0.017 4.383 4.420 -0.033 0.000 0.299 77 P C -1.725 175.552 177.300 -0.039 0.000 1.515 77 P CA 0.637 63.713 63.100 -0.039 0.000 0.770 77 P CB -1.083 30.596 31.700 -0.035 0.000 1.614 78 N N -3.816 114.858 118.700 -0.044 0.000 2.228 78 N HA -0.056 4.666 4.740 -0.030 0.000 0.299 78 N C -1.545 173.948 175.510 -0.027 0.000 0.829 78 N CA 0.579 53.605 53.050 -0.040 0.000 0.772 78 N CB 2.186 40.639 38.487 -0.056 0.000 2.041 78 N HN 0.231 8.420 8.380 -0.051 0.161 1.019 79 G N 0.000 108.776 108.800 -0.041 0.000 2.894 79 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.263 79 G HA3 -0.235 3.763 3.960 0.064 0.000 0.263 79 G C -2.238 172.681 174.900 0.032 0.000 1.013 79 G CA 0.034 45.146 45.100 0.020 0.000 1.226 79 G HN -0.388 7.860 8.290 -0.071 0.000 0.563 80 E N -0.906 119.132 120.200 -0.270 0.000 3.625 80 E HA 0.084 3.759 4.350 -1.125 0.000 0.166 80 E C -0.240 175.616 176.600 -1.241 0.000 0.978 80 E CA -0.362 55.530 56.400 -0.848 0.000 1.429 80 E CB 0.724 30.113 29.700 -0.518 0.000 1.100 80 E HN -0.102 8.097 8.360 -0.267 0.000 0.428 81 G N 0.080 108.210 108.800 -1.115 0.000 2.765 81 G HA2 -0.041 3.559 3.960 -0.600 0.000 0.218 81 G HA3 -0.041 3.659 3.960 -0.434 0.000 0.218 81 G C -1.698 172.780 174.900 -0.703 0.000 1.271 81 G CA 0.180 44.847 45.100 -0.721 0.000 0.865 81 G HN -0.219 7.587 8.290 -0.806 0.000 0.604 82 W N -2.039 119.071 121.300 -0.316 0.000 3.129 82 W HA -0.345 4.247 4.660 -0.472 -0.215 0.442 82 W C -1.581 174.612 176.519 -0.544 0.000 1.844 82 W CA -1.210 55.882 57.345 -0.422 0.000 0.469 82 W CB -2.832 26.440 29.460 -0.314 0.000 2.860 82 W HN -0.308 7.837 8.180 -0.058 0.000 0.436 83 E N 0.711 120.619 120.200 -0.485 0.000 2.293 83 E HA 0.316 4.357 4.350 -0.515 0.000 0.270 83 E C -1.443 174.991 176.600 -0.277 0.000 0.879 83 E CA -2.593 53.557 56.400 -0.416 0.000 0.756 83 E CB 4.231 33.850 29.700 -0.136 0.000 1.208 83 E HN -0.342 7.629 8.360 -0.650 0.000 0.428 84 W N 3.533 124.935 121.300 0.170 0.000 2.287 84 W HA 0.472 5.464 4.660 0.227 -0.196 0.313 84 W C 1.402 178.074 176.519 0.254 0.000 1.267 84 W CA -1.389 56.077 57.345 0.202 0.000 1.201 84 W CB 0.004 29.540 29.460 0.127 0.000 1.196 84 W HN 0.334 8.303 8.180 -0.352 0.000 0.536 85 S N 4.612 120.604 115.700 0.488 0.000 2.603 85 S HA 0.079 4.717 4.470 0.280 0.000 0.220 85 S C -0.207 174.492 174.600 0.165 0.000 0.967 85 S CA 2.229 60.608 58.200 0.298 0.000 0.920 85 S CB 0.420 63.772 63.200 0.253 0.000 0.773 85 S HN 0.660 9.151 8.310 0.531 0.137 0.529 86 S N -2.183 113.638 115.700 0.202 0.000 2.993 86 S HA 0.294 4.772 4.470 0.014 0.000 0.257 86 S C -0.912 173.720 174.600 0.052 0.000 0.997 86 S CA 0.523 58.762 58.200 0.065 0.000 1.191 86 S CB 0.323 63.529 63.200 0.010 0.000 1.143 86 S HN -0.124 8.302 8.310 0.334 0.084 0.655 87 S N 2.343 118.131 115.700 0.147 0.000 3.039 87 S HA 0.277 4.707 4.470 -0.066 0.000 0.251 87 S C 0.291 174.911 174.600 0.032 0.000 1.064 87 S CA 1.055 59.238 58.200 -0.028 0.000 0.822 87 S CB 2.080 65.050 63.200 -0.383 0.000 0.802 87 S HN -0.627 7.766 8.310 0.314 0.106 0.519 88 D N -1.360 119.180 120.400 0.234 0.000 5.606 88 D HA -0.139 4.624 4.640 0.204 0.000 0.335 88 D C -2.182 174.381 176.300 0.438 0.000 1.887 88 D CA 0.542 54.691 54.000 0.248 0.000 1.002 88 D CB -0.196 40.681 40.800 0.128 0.000 1.946 88 D HN -0.613 8.028 8.370 0.452 0.000 0.642 89 V N 0.301 120.460 119.914 0.408 0.000 2.994 89 V HA 0.211 4.548 4.120 0.362 0.000 0.318 89 V C -0.104 176.461 176.094 0.785 0.000 1.085 89 V CA -2.877 59.684 62.300 0.435 0.000 0.998 89 V CB 1.758 33.732 31.823 0.250 0.000 1.063 89 V HN 0.027 8.387 8.190 0.284 0.000 0.447 90 M N 6.423 126.354 119.600 0.552 0.000 2.982 90 M HA -0.182 4.924 4.480 1.043 0.000 0.293 90 M C -1.197 175.499 176.300 0.660 0.000 1.611 90 M CA 1.619 57.319 55.300 0.667 0.000 1.576 90 M CB -1.678 31.073 32.600 0.252 0.000 1.555 90 M HN 0.490 8.947 8.290 0.278 0.000 0.485 91 N N 4.874 124.012 118.700 0.731 0.000 2.236 91 N HA 0.025 5.002 4.740 0.395 0.000 0.196 91 N C -1.701 174.132 175.510 0.538 0.000 1.114 91 N CA -0.162 53.161 53.050 0.454 0.000 0.859 91 N CB 1.250 39.889 38.487 0.254 0.000 0.982 91 N HN -0.043 8.880 8.380 0.918 0.008 0.493 92 Y N -1.401 119.257 120.300 0.597 0.000 2.553 92 Y HA 0.018 4.670 4.550 0.170 0.000 0.347 92 Y C -2.492 173.875 175.900 0.778 0.000 1.019 92 Y CA -0.942 57.416 58.100 0.429 0.000 1.032 92 Y CB 3.049 41.633 38.460 0.206 0.000 1.284 92 Y HN -0.755 8.177 8.280 1.180 0.056 0.466 93 F N -1.008 118.672 119.950 -0.450 0.000 2.588 93 F HA 0.387 5.170 4.527 0.426 0.000 0.310 93 F C -2.257 172.930 175.800 -1.023 0.000 1.082 93 F CA -1.756 56.103 58.000 -0.235 0.000 0.929 93 F CB 2.530 41.489 39.000 -0.069 0.000 1.254 93 F HN 0.051 6.983 8.300 -2.281 0.000 0.455 94 A N 0.421 122.586 122.820 -1.091 0.000 2.503 94 A HA 0.177 3.868 4.320 -1.048 0.000 0.208 94 A C -1.928 174.700 177.584 -1.593 0.000 2.086 94 A CA 0.030 51.121 52.037 -1.576 0.000 1.519 94 A CB 0.600 18.584 19.000 -1.692 0.000 0.877 94 A HN 0.159 7.962 8.150 -0.579 0.000 0.589 95 W N -2.160 118.835 121.300 -0.508 0.000 2.161 95 W HA 0.123 4.727 4.660 -0.093 0.000 0.344 95 W C -0.247 176.144 176.519 -0.212 0.000 1.262 95 W CA -1.375 55.857 57.345 -0.188 0.000 1.270 95 W CB 0.614 29.995 29.460 -0.131 0.000 1.126 95 W HN -0.487 6.583 8.180 -1.850 0.000 0.598 96 E N 2.224 122.540 120.200 0.194 0.000 2.028 96 E HA -0.235 4.116 4.350 0.001 0.000 0.190 96 E C 0.290 177.051 176.600 0.269 0.000 0.984 96 E CA 1.867 58.340 56.400 0.121 0.000 0.800 96 E CB 0.690 30.442 29.700 0.086 0.000 0.758 96 E HN -0.252 8.246 8.360 0.231 0.000 0.448 97 R N -2.417 118.234 120.500 0.252 0.000 2.771 97 R HA 0.205 4.692 4.340 0.245 0.000 0.274 97 R C -1.935 174.262 176.300 -0.172 0.000 0.987 97 R CA -0.928 55.251 56.100 0.131 0.000 0.908 97 R CB 3.211 33.534 30.300 0.039 0.000 1.213 97 R HN -0.053 8.332 8.270 0.193 0.000 0.468 98 N N 0.963 119.439 118.700 -0.372 0.000 2.530 98 N HA 0.110 4.166 4.740 -1.140 0.000 0.273 98 N C -1.264 174.067 175.510 -0.298 0.000 1.173 98 N CA -2.128 50.545 53.050 -0.627 0.000 0.967 98 N CB -0.236 37.975 38.487 -0.459 0.000 1.109 98 N HN 0.086 8.347 8.380 -0.199 0.000 0.453 99 P HA -0.148 4.204 4.420 -0.114 0.000 0.223 99 P C -0.275 176.994 177.300 -0.051 0.000 1.144 99 P CA 1.804 64.838 63.100 -0.110 0.000 0.783 99 P CB -0.009 31.667 31.700 -0.040 0.000 0.771 100 S N -5.182 110.492 115.700 -0.044 0.000 2.561 100 S HA -0.197 4.263 4.470 -0.017 0.000 0.225 100 S C 1.145 175.725 174.600 -0.033 0.000 0.977 100 S CA 1.716 59.900 58.200 -0.026 0.000 0.926 100 S CB -0.941 62.249 63.200 -0.017 0.000 0.769 100 S HN 0.221 8.432 8.310 -0.058 0.064 0.533 101 T N -0.652 113.874 114.554 -0.047 0.000 3.009 101 T HA -0.019 4.316 4.350 -0.025 0.000 0.258 101 T C 0.485 175.167 174.700 -0.031 0.000 1.063 101 T CA 1.032 63.111 62.100 -0.034 0.000 1.139 101 T CB 0.907 69.754 68.868 -0.035 0.000 0.890 101 T HN -0.200 7.816 8.240 -0.069 0.183 0.471 102 I N 0.945 121.492 120.570 -0.038 0.000 2.707 102 I HA 0.141 4.292 4.170 -0.031 0.000 0.309 102 I C -0.238 175.863 176.117 -0.027 0.000 1.001 102 I CA -1.659 59.620 61.300 -0.035 0.000 1.129 102 I CB 2.667 40.640 38.000 -0.045 0.000 1.308 102 I HN -0.949 7.233 8.210 -0.047 0.000 0.466 103 S N 4.687 120.373 115.700 -0.024 0.000 3.570 103 S HA -0.117 4.345 4.470 -0.013 0.000 0.259 103 S C -0.374 174.221 174.600 -0.009 0.000 1.150 103 S CA 0.898 59.088 58.200 -0.016 0.000 1.139 103 S CB -1.412 61.778 63.200 -0.016 0.000 1.624 103 S HN 0.277 8.571 8.310 -0.027 0.000 0.525 104 S N -0.050 115.649 115.700 -0.001 0.000 3.310 104 S HA -0.277 4.208 4.470 0.025 0.000 0.431 104 S C -1.553 173.060 174.600 0.022 0.000 0.807 104 S CA 0.145 58.360 58.200 0.024 0.000 1.358 104 S CB -0.973 62.254 63.200 0.044 0.000 1.027 104 S HN 0.189 8.467 8.310 -0.007 0.027 0.666 105 P HA 0.058 4.445 4.420 -0.055 0.000 0.317 105 P C -0.229 177.056 177.300 -0.026 0.000 1.316 105 P CA -0.373 62.710 63.100 -0.030 0.000 0.744 105 P CB 0.762 32.435 31.700 -0.045 0.000 1.521 106 G N -2.011 106.749 108.800 -0.066 0.000 2.611 106 G HA2 -0.070 3.675 3.960 -0.358 0.000 0.273 106 G HA3 -0.070 3.990 3.960 -0.090 -0.154 0.273 106 G C -0.842 174.044 174.900 -0.023 0.000 1.305 106 G CA -0.516 44.488 45.100 -0.160 0.000 1.010 106 G HN 0.146 8.396 8.290 -0.067 0.000 0.509 107 H N -3.174 115.850 119.070 -0.078 0.000 2.472 107 H HA 0.215 4.881 4.556 -0.122 -0.183 0.287 107 H C -1.382 173.749 175.328 -0.329 0.000 1.112 107 H CA -1.175 54.777 56.048 -0.159 0.000 1.021 107 H CB -0.247 29.423 29.762 -0.154 0.000 1.635 107 H HN 0.027 8.120 8.280 -0.311 0.000 0.559 108 c N -1.841 116.673 118.600 -0.143 0.000 2.985 108 c HA 0.587 4.937 4.570 -0.640 -0.163 0.332 108 c C -2.368 171.858 174.090 0.227 0.000 1.164 108 c CA -0.530 55.584 56.329 -0.358 0.000 1.347 108 c CB 3.934 45.940 42.510 -0.840 0.000 1.764 108 c HN -0.405 7.761 8.230 0.013 0.072 0.489 109 A N 2.215 125.219 122.820 0.306 0.000 2.340 109 A HA 0.926 5.718 4.320 0.486 -0.181 0.331 109 A C -2.078 175.949 177.584 0.738 0.000 1.140 109 A CA -2.189 50.136 52.037 0.480 0.000 0.801 109 A CB 3.077 22.224 19.000 0.247 0.000 1.234 109 A HN 0.860 9.075 8.150 0.108 0.000 0.469 110 S N -1.936 114.112 115.700 0.579 0.000 2.627 110 S HA 0.720 5.586 4.470 0.555 -0.063 0.283 110 S C -1.212 173.638 174.600 0.417 0.000 1.127 110 S CA -2.077 56.376 58.200 0.421 0.000 0.863 110 S CB 3.456 66.564 63.200 -0.153 0.000 1.121 110 S HN 0.512 9.048 8.310 0.550 0.104 0.479 111 L N 0.665 122.096 121.223 0.347 0.000 2.375 111 L HA 0.499 5.261 4.340 0.406 -0.179 0.271 111 L C -0.081 176.739 176.870 -0.084 0.000 1.107 111 L CA -0.276 54.747 54.840 0.304 0.000 0.806 111 L CB 1.443 43.750 42.059 0.413 0.000 1.146 111 L HN 0.786 9.090 8.230 0.313 0.113 0.447 112 S N -0.703 114.780 115.700 -0.361 0.000 2.530 112 S HA 0.399 3.315 4.470 -2.590 0.000 0.322 112 S C 0.441 174.400 174.600 -1.067 0.000 1.085 112 S CA -1.494 55.986 58.200 -1.200 0.000 1.096 112 S CB 1.988 64.811 63.200 -0.629 0.000 0.988 112 S HN -0.217 8.009 8.310 -0.140 0.000 0.466 113 R N 6.119 125.853 120.500 -1.276 0.000 2.170 113 R HA -0.448 2.017 4.340 -3.124 0.000 0.242 113 R C 1.836 177.657 176.300 -0.798 0.000 1.145 113 R CA 3.699 58.886 56.100 -1.522 0.000 0.984 113 R CB -0.415 29.445 30.300 -0.734 0.000 0.869 113 R HN 0.571 8.007 8.270 -1.224 0.100 0.455 114 S N -0.987 114.401 115.700 -0.521 0.000 2.370 114 S HA -0.170 4.181 4.470 -0.197 0.000 0.226 114 S C 0.607 175.054 174.600 -0.255 0.000 1.033 114 S CA 3.010 61.053 58.200 -0.263 0.000 1.011 114 S CB -0.228 62.899 63.200 -0.121 0.000 0.852 114 S HN 0.070 7.984 8.310 -0.595 0.039 0.457 115 T N -2.739 111.631 114.554 -0.307 0.000 3.273 115 T HA 0.160 4.415 4.350 -0.159 0.000 0.254 115 T C -0.708 173.851 174.700 -0.235 0.000 1.002 115 T CA -1.417 60.553 62.100 -0.216 0.000 0.913 115 T CB -0.129 68.635 68.868 -0.173 0.000 1.056 115 T HN -0.517 7.383 8.240 -0.392 0.104 0.576 116 A N 0.644 123.253 122.820 -0.352 0.000 2.860 116 A HA -0.365 3.796 4.320 -0.266 0.000 0.267 116 A C -1.255 176.300 177.584 -0.047 0.000 1.421 116 A CA 0.931 52.838 52.037 -0.216 0.000 0.831 116 A CB -2.548 16.433 19.000 -0.031 0.000 1.041 116 A HN 0.032 7.720 8.150 -0.438 0.199 0.623 117 F N -10.974 108.927 119.950 -0.083 0.000 3.034 117 F HA -0.404 4.089 4.527 -0.056 0.000 0.286 117 F C -0.708 175.090 175.800 -0.004 0.000 0.804 117 F CA 1.199 59.175 58.000 -0.041 0.000 1.161 117 F CB -2.847 36.141 39.000 -0.020 0.000 1.317 117 F HN -0.442 7.328 8.300 -0.843 0.025 0.453 118 L N -4.129 117.112 121.223 0.030 0.000 2.741 118 L HA 0.034 4.402 4.340 0.047 0.000 0.237 118 L C -0.668 176.085 176.870 -0.195 0.000 1.178 118 L CA -0.594 54.230 54.840 -0.025 0.000 0.973 118 L CB -0.185 41.848 42.059 -0.044 0.000 1.255 118 L HN -0.402 7.609 8.230 -0.069 0.177 0.498 119 R N -2.579 117.804 120.500 -0.194 0.000 2.698 119 R HA 0.437 4.580 4.340 -0.656 -0.196 0.275 119 R C -2.404 173.828 176.300 -0.115 0.000 1.001 119 R CA -2.088 53.807 56.100 -0.341 0.000 0.896 119 R CB 3.528 33.712 30.300 -0.193 0.000 1.218 119 R HN -0.795 7.347 8.270 -0.076 0.083 0.462 120 W N 1.770 123.151 121.300 0.135 0.000 2.469 120 W HA 0.707 5.684 4.660 0.207 -0.193 0.320 120 W C -0.722 175.916 176.519 0.199 0.000 1.086 120 W CA -3.161 54.300 57.345 0.194 0.000 1.211 120 W CB 1.481 31.073 29.460 0.220 0.000 1.298 120 W HN -0.146 7.809 8.180 -0.375 0.000 0.525 121 K N 1.277 121.968 120.400 0.486 0.000 2.316 121 K HA 0.421 4.915 4.320 0.290 0.000 0.251 121 K C -1.237 175.619 176.600 0.426 0.000 0.934 121 K CA -2.600 53.933 56.287 0.411 0.000 0.802 121 K CB 3.525 36.352 32.500 0.544 0.000 1.171 121 K HN 0.824 9.284 8.250 0.535 0.111 0.426 122 D N 4.383 124.915 120.400 0.221 0.000 2.362 122 D HA 0.385 5.373 4.640 0.265 -0.190 0.242 122 D C -0.312 176.068 176.300 0.134 0.000 1.132 122 D CA 1.212 55.318 54.000 0.177 0.000 0.907 122 D CB 0.712 41.526 40.800 0.023 0.000 1.195 122 D HN 0.138 8.584 8.370 0.127 0.000 0.429 123 Y N 0.169 120.584 120.300 0.191 0.000 2.624 123 Y HA 0.002 4.578 4.550 0.043 0.000 0.334 123 Y C -1.804 174.279 175.900 0.304 0.000 1.155 123 Y CA -1.100 57.100 58.100 0.167 0.000 1.046 123 Y CB 5.021 43.443 38.460 -0.063 0.000 1.316 123 Y HN 0.110 8.633 8.280 0.404 0.000 0.457 124 N N 1.136 120.044 118.700 0.347 0.000 2.414 124 N HA -0.122 4.657 4.740 0.065 0.000 0.268 124 N C 1.070 176.810 175.510 0.383 0.000 1.286 124 N CA 0.931 54.119 53.050 0.230 0.000 0.896 124 N CB 0.935 39.517 38.487 0.158 0.000 1.093 124 N HN 0.215 8.761 8.380 0.276 0.000 0.480 125 c N 4.542 123.225 118.600 0.139 0.000 2.385 125 c HA -0.293 4.147 4.570 -0.216 0.000 0.306 125 c C 0.653 174.824 174.090 0.136 0.000 1.433 125 c CA 1.833 58.160 56.329 -0.004 0.000 1.796 125 c CB -1.861 40.564 42.510 -0.141 0.000 1.749 125 c HN 0.764 8.993 8.230 -0.003 0.000 0.565 126 N N -3.040 115.787 118.700 0.210 0.000 2.454 126 N HA 0.032 4.858 4.740 0.143 0.000 0.177 126 N C 0.420 176.106 175.510 0.293 0.000 1.049 126 N CA 0.422 53.585 53.050 0.189 0.000 0.887 126 N CB 0.580 39.138 38.487 0.118 0.000 1.095 126 N HN -0.258 8.249 8.380 0.208 -0.002 0.446 127 V N 2.843 122.988 119.914 0.386 0.000 2.644 127 V HA -0.181 4.081 4.120 0.237 0.000 0.305 127 V C -0.995 175.414 176.094 0.525 0.000 1.053 127 V CA 1.284 63.795 62.300 0.353 0.000 1.186 127 V CB 0.348 32.346 31.823 0.293 0.000 0.895 127 V HN -0.237 8.094 8.190 0.394 0.095 0.490 128 R N 5.541 126.243 120.500 0.338 0.000 2.457 128 R HA 0.097 4.962 4.340 0.638 -0.142 0.284 128 R C -1.486 174.947 176.300 0.222 0.000 1.024 128 R CA -1.593 54.740 56.100 0.389 0.000 1.025 128 R CB 1.125 31.560 30.300 0.224 0.000 1.063 128 R HN 0.288 8.694 8.270 0.226 0.000 0.493 129 L N -0.355 121.033 121.223 0.274 0.000 2.469 129 L HA 0.479 4.821 4.340 0.004 0.000 0.256 129 L C -2.302 174.673 176.870 0.174 0.000 1.006 129 L CA -3.307 51.545 54.840 0.021 0.000 0.832 129 L CB 3.735 45.541 42.059 -0.422 0.000 1.421 129 L HN -0.240 8.387 8.230 0.605 -0.034 0.410 130 P HA 0.082 4.752 4.420 0.039 -0.227 0.265 130 P C -1.446 175.984 177.300 0.217 0.000 1.193 130 P CA 0.013 63.112 63.100 -0.002 0.000 0.765 130 P CB -0.213 31.305 31.700 -0.303 0.000 0.823 131 Y N -0.758 119.604 120.300 0.103 0.000 2.669 131 Y HA 0.438 5.095 4.550 0.177 0.000 0.335 131 Y C -2.598 173.398 175.900 0.161 0.000 1.116 131 Y CA -2.725 55.468 58.100 0.154 0.000 1.081 131 Y CB 2.567 41.121 38.460 0.158 0.000 1.297 131 Y HN -0.346 7.942 8.280 0.013 0.000 0.484 132 V N -2.239 117.789 119.914 0.191 0.000 2.994 132 V HA 0.708 5.025 4.120 0.051 -0.166 0.318 132 V C -1.109 175.127 176.094 0.236 0.000 1.085 132 V CA -1.958 60.428 62.300 0.143 0.000 0.998 132 V CB 3.561 35.510 31.823 0.209 0.000 1.063 132 V HN -0.055 8.357 8.190 0.371 0.000 0.447 133 c N 4.923 123.660 118.600 0.227 0.000 2.608 133 c HA 0.358 5.021 4.570 0.156 0.000 0.325 133 c C -2.458 171.733 174.090 0.169 0.000 1.147 133 c CA -1.577 54.871 56.329 0.198 0.000 1.359 133 c CB 1.351 43.937 42.510 0.127 0.000 1.912 133 c HN 0.489 8.882 8.230 0.271 0.000 0.466 134 K N 6.825 127.176 120.400 -0.083 0.000 2.118 134 K HA 0.867 4.774 4.320 -1.008 -0.191 0.254 134 K C -1.813 174.714 176.600 -0.122 0.000 0.961 134 K CA -2.072 53.852 56.287 -0.606 0.000 0.876 134 K CB 2.399 34.297 32.500 -1.003 0.000 1.077 134 K HN -0.206 8.013 8.250 -0.052 0.000 0.440 135 F N -4.191 115.645 119.950 -0.190 0.000 2.770 135 F HA 0.411 4.985 4.527 0.078 0.000 0.334 135 F C -1.272 174.584 175.800 0.094 0.000 1.116 135 F CA -0.443 57.569 58.000 0.020 0.000 1.152 135 F CB 0.695 39.682 39.000 -0.021 0.000 1.418 135 F HN -0.023 7.834 8.300 -0.889 -0.090 0.618 136 T N 3.382 118.073 114.554 0.229 0.000 4.326 136 T HA 0.061 4.324 4.350 -0.145 0.000 0.368 136 T C -0.158 174.604 174.700 0.103 0.000 1.189 136 T CA -1.126 60.959 62.100 -0.025 0.000 0.907 136 T CB 0.888 69.622 68.868 -0.223 0.000 1.887 136 T HN -0.090 8.443 8.240 0.489 0.000 0.509 137 D N 0.000 120.423 120.400 0.039 0.000 6.856 137 D HA 0.000 4.700 4.640 0.100 0.000 0.175 137 D CA 0.000 54.039 54.000 0.065 0.000 0.868 137 D CB 0.000 40.813 40.800 0.022 0.000 0.688 137 D HN 0.000 8.355 8.370 -0.026 0.000 0.683