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 2a25_1_A DATA FIRST_RESID 125 DATA SEQUENCE PYSCPCPXXS CKWQGSLDAV MPHLMHQHKS ITTLQGEDIV FLATDINXXX DATA SEQUENCE XVDWVMMQSC FGFHFMLVLE KQXXXXXXQQ FFAIVQLIGT RKQAENFAYR DATA SEQUENCE LELNGHRRRL TWEATPRSIH EGIATAIMNS DCLVFDTSIA QLFAENGNLG DATA SEQUENCE INVTISMC 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 125 P HA 0.000 4.420 4.420 0.000 0.000 0.216 125 P C 0.000 177.301 177.300 0.001 0.000 1.155 125 P CA 0.000 63.121 63.100 0.035 0.000 0.800 125 P CB 0.000 31.686 31.700 -0.023 0.000 0.726 126 Y N 0.577 120.835 120.300 -0.069 0.000 2.299 126 Y HA 0.533 5.082 4.550 -0.001 0.000 0.326 126 Y C 1.511 177.402 175.900 -0.016 0.000 1.164 126 Y CA -0.030 58.055 58.100 -0.024 0.000 1.234 126 Y CB 1.335 39.756 38.460 -0.064 0.000 1.219 126 Y HN 0.402 8.682 8.280 0.000 0.000 0.497 127 S N 1.076 116.897 115.700 0.202 0.000 2.681 127 S HA 0.341 4.810 4.470 -0.001 0.000 0.299 127 S C -0.360 174.442 174.600 0.337 0.000 1.113 127 S CA -1.161 57.146 58.200 0.179 0.000 1.013 127 S CB 1.221 64.481 63.200 0.100 0.000 1.076 127 S HN 0.867 9.177 8.310 0.000 0.000 0.534 128 C N 3.848 123.384 119.300 0.393 0.000 2.592 128 C HA 0.310 4.770 4.460 -0.001 0.000 0.408 128 C C -0.541 174.547 174.990 0.163 0.000 1.436 128 C CA -1.192 58.016 59.018 0.317 0.000 1.595 128 C CB -0.297 27.634 27.740 0.319 0.000 2.487 128 C HN 0.808 9.038 8.230 0.000 0.000 0.610 129 P HA 0.046 4.466 4.420 0.000 0.000 0.237 129 P C 0.306 177.603 177.300 -0.004 0.000 1.178 129 P CA 0.288 63.422 63.100 0.056 0.000 0.766 129 P CB -0.345 31.382 31.700 0.044 0.000 0.876 130 C N 3.545 122.798 119.300 -0.078 0.000 2.648 130 C HA 0.237 4.697 4.460 -0.001 0.000 0.419 130 C C -1.182 173.798 174.990 -0.018 0.000 1.352 130 C CA -1.035 57.916 59.018 -0.112 0.000 1.816 130 C CB -0.595 26.970 27.740 -0.292 0.000 2.598 130 C HN 0.329 8.559 8.230 0.000 0.000 0.598 135 C N 2.003 121.399 119.300 0.159 0.000 2.319 135 C HA 0.671 5.131 4.460 -0.001 0.000 0.323 135 C C 0.596 175.706 174.990 0.201 0.000 1.277 135 C CA -0.293 58.859 59.018 0.222 0.000 1.517 135 C CB 0.674 28.641 27.740 0.379 0.000 2.206 135 C HN 0.821 9.051 8.230 0.000 0.000 0.486 136 K N 3.684 124.192 120.400 0.180 0.000 2.498 136 K HA 0.099 4.419 4.320 -0.001 0.000 0.207 136 K C -0.231 176.448 176.600 0.132 0.000 1.033 136 K CA -0.275 56.087 56.287 0.126 0.000 1.138 136 K CB 0.336 32.881 32.500 0.075 0.000 0.860 136 K HN 0.763 9.013 8.250 0.000 0.000 0.490 137 W N 2.504 123.797 121.300 -0.012 0.000 2.181 137 W HA 0.017 4.676 4.660 -0.002 0.000 0.335 137 W C -0.312 176.140 176.519 -0.111 0.000 1.310 137 W CA 0.486 57.764 57.345 -0.110 0.000 1.226 137 W CB 0.622 29.871 29.460 -0.351 0.000 1.155 137 W HN 0.035 8.215 8.180 0.000 0.000 0.565 138 Q N 3.912 123.090 119.800 -1.037 0.000 2.389 138 Q HA 0.671 5.011 4.340 -0.001 0.000 0.277 138 Q C -0.301 174.740 176.000 -1.598 0.000 1.082 138 Q CA -0.671 54.527 55.803 -1.007 0.000 0.810 138 Q CB 2.276 30.740 28.738 -0.457 0.000 1.374 138 Q HN 0.807 9.077 8.270 0.000 0.000 0.422 139 G N 0.321 108.454 108.800 -1.111 0.000 2.340 139 G HA2 0.276 4.236 3.960 -0.001 0.000 0.299 139 G HA3 0.276 4.236 3.960 -0.001 0.000 0.299 139 G C -0.878 173.944 174.900 -0.129 0.000 1.291 139 G CA -0.158 44.565 45.100 -0.629 0.000 0.841 139 G HN 0.586 8.876 8.290 0.000 0.000 0.500 140 S N -0.958 114.735 115.700 -0.011 0.000 2.587 140 S HA 0.235 4.705 4.470 -0.001 0.000 0.260 140 S C 1.516 176.079 174.600 -0.063 0.000 1.353 140 S CA 0.410 58.626 58.200 0.027 0.000 0.995 140 S CB 1.007 64.217 63.200 0.017 0.000 0.912 140 S HN 1.430 9.740 8.310 0.000 0.000 0.568 141 L N 0.755 121.784 121.223 -0.324 0.000 2.156 141 L HA 0.051 4.391 4.340 -0.001 0.000 0.208 141 L C 1.759 178.488 176.870 -0.235 0.000 1.095 141 L CA 1.857 56.335 54.840 -0.604 0.000 0.770 141 L CB -1.085 40.469 42.059 -0.842 0.000 0.914 141 L HN 0.760 8.990 8.230 0.000 0.000 0.439 142 D N -0.277 120.051 120.400 -0.119 0.000 2.269 142 D HA -0.043 4.596 4.640 -0.001 0.000 0.208 142 D C 1.954 178.246 176.300 -0.014 0.000 0.963 142 D CA 1.168 55.134 54.000 -0.057 0.000 0.864 142 D CB 0.147 40.929 40.800 -0.030 0.000 0.936 142 D HN 0.491 8.861 8.370 0.000 0.000 0.505 143 A N 0.417 123.271 122.820 0.056 0.000 2.178 143 A HA 0.065 4.385 4.320 -0.001 0.000 0.211 143 A C 2.337 179.999 177.584 0.129 0.000 1.157 143 A CA 0.077 52.207 52.037 0.155 0.000 0.780 143 A CB -0.088 19.099 19.000 0.312 0.000 0.828 143 A HN 0.060 8.210 8.150 0.000 0.000 0.476 144 V N -0.135 119.830 119.914 0.085 0.000 2.295 144 V HA -0.297 3.823 4.120 -0.001 0.000 0.246 144 V C 2.660 178.640 176.094 -0.189 0.000 1.049 144 V CA 2.071 64.338 62.300 -0.055 0.000 1.024 144 V CB -0.618 31.202 31.823 -0.006 0.000 0.648 144 V HN 0.506 8.696 8.190 0.000 0.000 0.447 145 M N -0.819 118.671 119.600 -0.183 0.000 2.099 145 M HA -0.049 4.431 4.480 -0.001 0.000 0.262 145 M C 0.221 176.326 176.300 -0.324 0.000 1.067 145 M CA 1.981 57.121 55.300 -0.266 0.000 1.124 145 M CB -2.482 29.943 32.600 -0.291 0.000 1.353 145 M HN 0.245 8.535 8.290 0.000 0.000 0.410 146 P HA -0.182 4.238 4.420 0.000 0.000 0.215 146 P C 1.476 178.389 177.300 -0.645 0.000 1.157 146 P CA 1.622 64.428 63.100 -0.491 0.000 0.874 146 P CB -0.316 31.240 31.700 -0.240 0.000 0.790 147 H N -0.306 118.447 119.070 -0.529 0.000 2.289 147 H HA -0.129 4.426 4.556 -0.001 0.000 0.296 147 H C 1.850 176.920 175.328 -0.431 0.000 1.091 147 H CA 1.730 57.404 56.048 -0.623 0.000 1.274 147 H CB -1.077 27.912 29.762 -1.289 0.000 1.364 147 H HN -0.045 8.235 8.280 0.000 0.000 0.490 148 L N -0.749 120.192 121.223 -0.469 0.000 2.042 148 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 148 L C 2.479 179.186 176.870 -0.273 0.000 1.076 148 L CA 1.162 55.807 54.840 -0.325 0.000 0.749 148 L CB -0.369 41.541 42.059 -0.247 0.000 0.893 148 L HN 0.393 8.623 8.230 0.000 0.000 0.432 149 M N -1.025 118.375 119.600 -0.333 0.000 2.132 149 M HA -0.153 4.327 4.480 -0.001 0.000 0.263 149 M C 2.398 178.624 176.300 -0.123 0.000 1.065 149 M CA 1.731 56.888 55.300 -0.238 0.000 1.122 149 M CB -1.383 31.062 32.600 -0.259 0.000 1.365 149 M HN 0.254 8.544 8.290 0.000 0.000 0.411 150 H N -1.052 117.905 119.070 -0.189 0.000 2.403 150 H HA 0.040 4.595 4.556 -0.001 0.000 0.298 150 H C 1.812 177.006 175.328 -0.224 0.000 1.059 150 H CA 1.231 57.175 56.048 -0.173 0.000 1.363 150 H CB -0.259 29.418 29.762 -0.142 0.000 1.410 150 H HN 0.391 8.671 8.280 0.000 0.000 0.528 151 Q N -0.536 119.104 119.800 -0.265 0.000 2.350 151 Q HA 0.082 4.422 4.340 -0.001 0.000 0.225 151 Q C 0.062 175.712 176.000 -0.584 0.000 0.878 151 Q CA 0.226 55.770 55.803 -0.432 0.000 0.935 151 Q CB 0.916 29.283 28.738 -0.619 0.000 1.099 151 Q HN 0.472 8.742 8.270 0.000 0.000 0.527 152 H N -0.442 118.466 119.070 -0.271 0.000 2.551 152 H HA 0.247 4.803 4.556 -0.001 0.000 0.238 152 H C 0.218 175.467 175.328 -0.131 0.000 1.345 152 H CA -0.123 55.816 56.048 -0.182 0.000 1.105 152 H CB 0.610 30.251 29.762 -0.203 0.000 1.805 152 H HN 0.111 8.391 8.280 0.000 0.000 0.553 153 K N 0.452 120.828 120.400 -0.040 0.000 2.281 153 K HA -0.099 4.221 4.320 -0.001 0.000 0.203 153 K C 1.784 178.378 176.600 -0.009 0.000 1.046 153 K CA 1.363 57.634 56.287 -0.028 0.000 0.938 153 K CB 0.237 32.718 32.500 -0.033 0.000 0.737 153 K HN 0.246 8.496 8.250 0.000 0.000 0.458 154 S N 0.625 116.328 115.700 0.004 0.000 2.527 154 S HA 0.045 4.515 4.470 -0.001 0.000 0.222 154 S C 0.907 175.521 174.600 0.024 0.000 0.985 154 S CA -0.078 58.131 58.200 0.015 0.000 0.921 154 S CB -0.347 62.864 63.200 0.019 0.000 0.772 154 S HN 0.107 8.417 8.310 0.000 0.000 0.529 155 I N 3.406 123.988 120.570 0.019 0.000 2.452 155 I HA 0.096 4.266 4.170 -0.001 0.000 0.287 155 I C 0.114 176.229 176.117 -0.004 0.000 1.079 155 I CA -0.137 61.167 61.300 0.006 0.000 1.387 155 I CB 0.730 38.717 38.000 -0.022 0.000 1.404 155 I HN 0.056 8.266 8.210 0.000 0.000 0.522 156 T N 4.601 119.157 114.554 0.004 0.000 2.907 156 T HA 0.192 4.542 4.350 -0.001 0.000 0.298 156 T C 0.212 174.903 174.700 -0.015 0.000 1.017 156 T CA -0.334 61.767 62.100 0.002 0.000 1.118 156 T CB 0.636 69.515 68.868 0.019 0.000 0.948 156 T HN 0.525 8.765 8.240 0.000 0.000 0.531 157 T N 3.765 118.316 114.554 -0.004 0.000 2.797 157 T HA 0.541 4.891 4.350 -0.001 0.000 0.279 157 T C -0.406 174.298 174.700 0.006 0.000 0.991 157 T CA -0.645 61.460 62.100 0.007 0.000 0.979 157 T CB 0.749 69.638 68.868 0.035 0.000 0.943 157 T HN 0.348 8.588 8.240 0.000 0.000 0.444 158 L N 3.149 124.371 121.223 -0.002 0.000 2.341 158 L HA 0.425 4.764 4.340 -0.001 0.000 0.278 158 L C -0.191 176.670 176.870 -0.015 0.000 1.005 158 L CA -0.991 53.845 54.840 -0.008 0.000 0.818 158 L CB 1.822 43.871 42.059 -0.016 0.000 1.259 158 L HN 0.447 8.677 8.230 0.000 0.000 0.418 159 Q N 2.779 122.566 119.800 -0.022 0.000 2.267 159 Q HA 0.636 4.976 4.340 -0.001 0.000 0.255 159 Q C 0.061 176.024 176.000 -0.061 0.000 0.923 159 Q CA -0.198 55.579 55.803 -0.045 0.000 0.925 159 Q CB 1.909 30.623 28.738 -0.040 0.000 1.195 159 Q HN 0.850 9.120 8.270 0.000 0.000 0.417 160 G N 1.390 110.133 108.800 -0.095 0.000 2.317 160 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.445 160 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.445 160 G C -0.086 174.728 174.900 -0.143 0.000 1.486 160 G CA -0.233 44.800 45.100 -0.112 0.000 0.991 160 G HN 0.582 8.872 8.290 0.000 0.000 0.660 161 E N -0.439 119.662 120.200 -0.165 0.000 2.476 161 E HA 0.161 4.511 4.350 -0.001 0.000 0.199 161 E C -0.408 176.154 176.600 -0.064 0.000 1.021 161 E CA 0.321 56.625 56.400 -0.160 0.000 0.907 161 E CB 0.804 30.358 29.700 -0.244 0.000 0.974 161 E HN 0.237 8.597 8.360 0.000 0.000 0.489 162 D N 1.220 121.591 120.400 -0.049 0.000 2.402 162 D HA 0.323 4.963 4.640 -0.001 0.000 0.252 162 D C -0.896 175.395 176.300 -0.015 0.000 1.294 162 D CA -0.593 53.395 54.000 -0.019 0.000 0.948 162 D CB 0.827 41.622 40.800 -0.009 0.000 1.202 162 D HN 0.276 8.646 8.370 0.000 0.000 0.561 163 I N -0.343 120.225 120.570 -0.004 0.000 3.239 163 I HA 0.722 4.892 4.170 -0.001 0.000 0.314 163 I C -1.186 174.953 176.117 0.037 0.000 1.126 163 I CA -1.060 60.246 61.300 0.009 0.000 0.973 163 I CB 2.031 40.031 38.000 -0.000 0.000 1.252 163 I HN -0.042 8.168 8.210 0.000 0.000 0.463 164 V N 2.924 122.869 119.914 0.050 0.000 2.384 164 V HA 0.356 4.475 4.120 -0.001 0.000 0.287 164 V C -0.855 175.332 176.094 0.156 0.000 1.020 164 V CA -0.281 62.064 62.300 0.076 0.000 0.850 164 V CB 1.134 32.981 31.823 0.040 0.000 0.987 164 V HN 0.621 8.811 8.190 0.000 0.000 0.436 165 F N 6.826 126.766 119.950 -0.018 0.000 2.334 165 F HA 0.467 4.993 4.527 -0.001 0.000 0.365 165 F C -0.303 175.475 175.800 -0.037 0.000 1.124 165 F CA -1.488 56.507 58.000 -0.009 0.000 1.166 165 F CB 0.656 39.657 39.000 0.002 0.000 1.355 165 F HN 0.374 8.674 8.300 0.000 0.000 0.532 166 L N 6.529 127.879 121.223 0.211 0.000 2.288 166 L HA 0.525 4.865 4.340 -0.001 0.000 0.283 166 L C -0.132 176.717 176.870 -0.036 0.000 1.072 166 L CA -0.443 54.402 54.840 0.008 0.000 0.862 166 L CB 0.229 42.312 42.059 0.041 0.000 1.245 166 L HN 0.708 8.938 8.230 0.000 0.000 0.432 167 A N 3.208 125.824 122.820 -0.339 0.000 2.320 167 A HA 0.551 4.871 4.320 -0.001 0.000 0.287 167 A C 0.316 177.733 177.584 -0.278 0.000 1.181 167 A CA -0.291 51.451 52.037 -0.492 0.000 0.831 167 A CB 0.508 18.716 19.000 -1.319 0.000 1.102 167 A HN 0.684 8.834 8.150 0.000 0.000 0.513 168 T N -0.406 114.209 114.554 0.103 0.000 2.925 168 T HA 0.512 4.862 4.350 -0.001 0.000 0.285 168 T C -0.144 174.786 174.700 0.384 0.000 1.021 168 T CA -0.017 62.198 62.100 0.192 0.000 1.042 168 T CB 1.223 70.206 68.868 0.191 0.000 1.037 168 T HN 0.786 9.026 8.240 0.000 0.000 0.481 169 D N 0.706 121.253 120.400 0.246 0.000 2.737 169 D HA -0.164 4.476 4.640 -0.001 0.000 0.238 169 D C 0.813 177.372 176.300 0.432 0.000 1.157 169 D CA 0.835 55.001 54.000 0.277 0.000 0.694 169 D CB -1.317 39.622 40.800 0.232 0.000 1.021 169 D HN 0.789 9.159 8.370 0.000 0.000 0.420 170 I N -2.866 117.895 120.570 0.318 0.000 3.369 170 I HA -0.048 4.121 4.170 -0.001 0.000 0.288 170 I C 0.508 176.888 176.117 0.438 0.000 1.321 170 I CA 0.046 61.598 61.300 0.420 0.000 1.358 170 I CB -0.284 37.747 38.000 0.052 0.000 1.038 170 I HN 0.024 8.234 8.210 0.000 0.000 0.516 177 D N 2.563 122.767 120.400 -0.328 0.000 2.619 177 D HA 0.527 5.167 4.640 -0.001 0.000 0.241 177 D C -1.250 174.953 176.300 -0.162 0.000 1.087 177 D CA -0.199 53.771 54.000 -0.050 0.000 0.851 177 D CB 2.679 43.484 40.800 0.008 0.000 1.474 177 D HN 0.518 8.888 8.370 0.000 0.000 0.478 178 W N 1.308 122.725 121.300 0.196 0.000 2.736 178 W HA 0.550 5.211 4.660 0.002 0.000 0.335 178 W C -0.806 175.912 176.519 0.332 0.000 1.059 178 W CA -0.855 56.652 57.345 0.271 0.000 1.226 178 W CB 2.131 31.785 29.460 0.324 0.000 1.416 178 W HN -0.040 8.140 8.180 0.000 0.000 0.505 179 V N 3.931 124.088 119.914 0.405 0.000 2.808 179 V HA 0.547 4.667 4.120 -0.001 0.000 0.308 179 V C -0.135 175.962 176.094 0.004 0.000 1.099 179 V CA -0.871 61.530 62.300 0.169 0.000 0.920 179 V CB 1.787 33.656 31.823 0.076 0.000 1.014 179 V HN 0.643 8.833 8.190 0.000 0.000 0.425 180 M N 2.875 122.340 119.600 -0.225 0.000 2.755 180 M HA 0.818 5.298 4.480 -0.001 0.000 0.273 180 M C -1.738 174.445 176.300 -0.196 0.000 1.278 180 M CA -0.762 54.399 55.300 -0.232 0.000 0.819 180 M CB 2.767 35.145 32.600 -0.371 0.000 1.694 180 M HN 0.439 8.729 8.290 0.000 0.000 0.460 181 M N 1.424 120.955 119.600 -0.115 0.000 2.465 181 M HA 0.454 4.934 4.480 -0.001 0.000 0.316 181 M C -1.232 175.059 176.300 -0.015 0.000 1.121 181 M CA -0.462 54.816 55.300 -0.038 0.000 0.934 181 M CB 2.556 35.165 32.600 0.015 0.000 1.692 181 M HN 0.797 9.087 8.290 0.000 0.000 0.444 182 Q N 1.473 121.296 119.800 0.039 0.000 2.331 182 Q HA 0.485 4.824 4.340 -0.001 0.000 0.267 182 Q C -1.489 174.580 176.000 0.115 0.000 1.006 182 Q CA -0.380 55.447 55.803 0.040 0.000 0.818 182 Q CB 1.736 30.467 28.738 -0.011 0.000 1.276 182 Q HN 0.710 8.980 8.270 0.000 0.000 0.450 183 S N 3.305 119.016 115.700 0.018 0.000 2.456 183 S HA 0.695 5.164 4.470 -0.001 0.000 0.316 183 S C -0.908 173.634 174.600 -0.096 0.000 1.089 183 S CA -0.543 57.595 58.200 -0.103 0.000 1.101 183 S CB 0.258 63.344 63.200 -0.191 0.000 0.995 183 S HN 0.775 9.085 8.310 0.000 0.000 0.468 184 C N 0.347 119.629 119.300 -0.031 0.000 3.312 184 C HA 0.695 5.155 4.460 -0.001 0.000 0.332 184 C C -0.230 174.811 174.990 0.084 0.000 1.340 184 C CA -1.417 57.512 59.018 -0.149 0.000 1.265 184 C CB -0.996 26.533 27.740 -0.351 0.000 1.563 184 C HN 0.882 9.112 8.230 0.000 0.000 0.471 185 F N 1.100 121.147 119.950 0.162 0.000 3.100 185 F HA -0.049 4.478 4.527 -0.001 0.000 0.284 185 F C 1.765 177.702 175.800 0.228 0.000 0.875 185 F CA 2.010 60.181 58.000 0.286 0.000 1.039 185 F CB -1.528 37.810 39.000 0.563 0.000 1.111 185 F HN 2.182 10.482 8.300 0.000 0.000 0.575 186 G N -1.629 107.225 108.800 0.091 0.000 2.184 186 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.264 186 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.264 186 G C 0.046 174.696 174.900 -0.417 0.000 0.975 186 G CA 0.261 45.266 45.100 -0.159 0.000 0.642 186 G HN 0.485 8.775 8.290 0.000 0.000 0.536 187 F N -0.114 119.766 119.950 -0.116 0.000 2.618 187 F HA 0.721 5.248 4.527 -0.001 0.000 0.332 187 F C 0.686 176.160 175.800 -0.543 0.000 1.061 187 F CA -1.003 56.818 58.000 -0.297 0.000 0.974 187 F CB 1.408 40.125 39.000 -0.471 0.000 1.310 187 F HN -0.009 8.291 8.300 0.000 0.000 0.491 188 H N 0.963 119.957 119.070 -0.127 0.000 2.489 188 H HA 0.390 4.945 4.556 -0.000 0.000 0.343 188 H C -1.492 173.632 175.328 -0.341 0.000 1.086 188 H CA -0.597 55.377 56.048 -0.125 0.000 1.198 188 H CB 1.697 31.410 29.762 -0.081 0.000 1.490 188 H HN 0.308 8.588 8.280 0.000 0.000 0.504 189 F N 1.933 121.893 119.950 0.017 0.000 2.482 189 F HA 0.287 4.814 4.527 -0.001 0.000 0.331 189 F C 0.529 176.297 175.800 -0.053 0.000 1.115 189 F CA -0.845 57.126 58.000 -0.049 0.000 0.955 189 F CB 1.767 40.700 39.000 -0.111 0.000 1.136 189 F HN 0.322 8.622 8.300 0.000 0.000 0.452 190 M N 4.326 123.978 119.600 0.085 0.000 2.120 190 M HA 0.479 4.958 4.480 -0.001 0.000 0.354 190 M C -1.719 174.582 176.300 0.002 0.000 1.287 190 M CA -0.479 54.832 55.300 0.018 0.000 1.103 190 M CB 0.364 32.967 32.600 0.004 0.000 1.623 190 M HN 0.439 8.729 8.290 0.000 0.000 0.471 191 L N 6.309 127.489 121.223 -0.073 0.000 2.296 191 L HA 0.613 4.952 4.340 -0.001 0.000 0.286 191 L C -0.861 176.019 176.870 0.017 0.000 1.023 191 L CA -0.315 54.470 54.840 -0.092 0.000 0.812 191 L CB 1.733 43.577 42.059 -0.359 0.000 1.223 191 L HN 0.486 8.716 8.230 0.000 0.000 0.421 192 V N 4.496 124.552 119.914 0.236 0.000 2.638 192 V HA 0.524 4.644 4.120 -0.001 0.000 0.306 192 V C -0.794 175.586 176.094 0.478 0.000 1.052 192 V CA -0.697 61.810 62.300 0.344 0.000 0.885 192 V CB 2.281 34.228 31.823 0.205 0.000 0.999 192 V HN 0.521 8.711 8.190 0.000 0.000 0.424 193 L N 4.682 126.247 121.223 0.570 0.000 2.333 193 L HA 0.694 5.033 4.340 -0.001 0.000 0.280 193 L C -0.358 176.835 176.870 0.538 0.000 1.004 193 L CA 0.332 55.428 54.840 0.426 0.000 0.820 193 L CB 1.591 43.727 42.059 0.128 0.000 1.247 193 L HN 0.725 8.955 8.230 0.000 0.000 0.416 194 E N 4.179 124.630 120.200 0.418 0.000 2.266 194 E HA 0.353 4.702 4.350 -0.001 0.000 0.268 194 E C -1.398 175.352 176.600 0.251 0.000 0.879 194 E CA -0.955 55.660 56.400 0.359 0.000 0.762 194 E CB 2.519 32.360 29.700 0.234 0.000 1.199 194 E HN 0.377 8.737 8.360 0.000 0.000 0.422 195 K N 3.114 123.589 120.400 0.125 0.000 2.293 195 K HA 0.225 4.544 4.320 -0.001 0.000 0.267 195 K C -0.655 175.869 176.600 -0.127 0.000 1.010 195 K CA -0.127 55.978 56.287 -0.302 0.000 0.875 195 K CB 0.823 33.115 32.500 -0.346 0.000 1.106 195 K HN 0.468 8.718 8.250 0.000 0.000 0.450 204 Q N 0.798 120.434 119.800 -0.272 0.000 2.377 204 Q HA 0.609 4.949 4.340 -0.001 0.000 0.271 204 Q C -1.403 174.135 176.000 -0.770 0.000 1.077 204 Q CA -0.694 54.840 55.803 -0.449 0.000 0.820 204 Q CB 1.996 30.450 28.738 -0.474 0.000 1.347 204 Q HN 0.441 8.711 8.270 0.000 0.000 0.444 205 F N 1.338 120.755 119.950 -0.888 0.000 2.421 205 F HA 0.471 4.998 4.527 0.000 0.000 0.337 205 F C -0.518 174.538 175.800 -1.241 0.000 1.105 205 F CA -0.377 57.029 58.000 -0.990 0.000 1.049 205 F CB 0.827 38.930 39.000 -1.495 0.000 1.139 205 F HN 0.359 8.659 8.300 0.000 0.000 0.479 206 F N 2.113 121.964 119.950 -0.164 0.000 2.477 206 F HA 0.678 5.205 4.527 -0.001 0.000 0.335 206 F C -0.049 175.776 175.800 0.042 0.000 1.130 206 F CA -0.943 57.007 58.000 -0.084 0.000 0.948 206 F CB 1.523 40.485 39.000 -0.063 0.000 1.154 206 F HN 0.484 8.784 8.300 0.000 0.000 0.439 207 A N 4.983 127.935 122.820 0.220 0.000 2.318 207 A HA 0.885 5.205 4.320 -0.001 0.000 0.317 207 A C -1.121 176.598 177.584 0.225 0.000 1.159 207 A CA -0.650 51.541 52.037 0.257 0.000 0.799 207 A CB 1.025 20.197 19.000 0.286 0.000 1.194 207 A HN 0.866 9.016 8.150 0.000 0.000 0.479 208 I N 1.855 122.556 120.570 0.219 0.000 3.006 208 I HA 0.582 4.752 4.170 -0.001 0.000 0.306 208 I C -1.483 174.632 176.117 -0.003 0.000 1.250 208 I CA -0.816 60.571 61.300 0.146 0.000 0.996 208 I CB 2.409 40.489 38.000 0.133 0.000 1.261 208 I HN 0.402 8.612 8.210 0.000 0.000 0.442 209 V N 4.981 124.708 119.914 -0.313 0.000 2.604 209 V HA 0.511 4.631 4.120 -0.001 0.000 0.305 209 V C -0.739 175.224 176.094 -0.217 0.000 1.043 209 V CA -0.446 61.620 62.300 -0.391 0.000 0.888 209 V CB 1.697 32.995 31.823 -0.875 0.000 0.995 209 V HN 0.729 8.919 8.190 0.000 0.000 0.429 210 Q N 3.302 123.088 119.800 -0.025 0.000 2.347 210 Q HA 0.618 4.957 4.340 -0.001 0.000 0.271 210 Q C -1.719 174.322 176.000 0.069 0.000 1.064 210 Q CA -0.855 54.975 55.803 0.044 0.000 0.800 210 Q CB 2.397 31.162 28.738 0.045 0.000 1.304 210 Q HN 0.694 8.964 8.270 0.000 0.000 0.438 211 L N 4.990 126.232 121.223 0.031 0.000 2.319 211 L HA 0.367 4.707 4.340 -0.001 0.000 0.280 211 L C -0.627 176.155 176.870 -0.148 0.000 1.099 211 L CA 0.175 54.886 54.840 -0.215 0.000 0.828 211 L CB 0.670 42.566 42.059 -0.271 0.000 1.150 211 L HN 0.724 8.954 8.230 0.000 0.000 0.442 212 I N 6.750 127.208 120.570 -0.185 0.000 2.455 212 I HA 0.380 4.549 4.170 -0.001 0.000 0.303 212 I C 0.872 176.955 176.117 -0.056 0.000 1.180 212 I CA 0.458 61.712 61.300 -0.077 0.000 1.469 212 I CB -1.124 36.846 38.000 -0.050 0.000 1.480 212 I HN 0.828 9.038 8.210 0.000 0.000 0.669 213 G N 3.169 111.941 108.800 -0.046 0.000 2.340 213 G HA2 0.317 4.277 3.960 -0.001 0.000 0.299 213 G HA3 0.317 4.277 3.960 -0.001 0.000 0.299 213 G C -0.616 174.310 174.900 0.042 0.000 1.291 213 G CA -0.485 44.606 45.100 -0.016 0.000 0.841 213 G HN 0.325 8.615 8.290 0.000 0.000 0.500 214 T N -1.799 112.794 114.554 0.066 0.000 2.849 214 T HA 0.382 4.731 4.350 -0.001 0.000 0.284 214 T C 1.531 176.292 174.700 0.102 0.000 1.004 214 T CA 0.270 62.448 62.100 0.131 0.000 1.021 214 T CB 1.846 70.789 68.868 0.124 0.000 1.013 214 T HN 0.804 9.044 8.240 0.000 0.000 0.527 215 R N 0.638 121.213 120.500 0.125 0.000 2.091 215 R HA -0.148 4.192 4.340 -0.001 0.000 0.238 215 R C 2.222 178.561 176.300 0.065 0.000 1.136 215 R CA 1.720 57.878 56.100 0.097 0.000 0.959 215 R CB -0.320 30.036 30.300 0.094 0.000 0.856 215 R HN 0.735 9.005 8.270 0.000 0.000 0.437 216 K N 0.198 120.633 120.400 0.059 0.000 2.032 216 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 216 K C 2.332 178.938 176.600 0.009 0.000 1.048 216 K CA 2.112 58.419 56.287 0.035 0.000 0.927 216 K CB -0.025 32.500 32.500 0.041 0.000 0.712 216 K HN 0.311 8.561 8.250 0.000 0.000 0.441 217 Q N -0.491 119.315 119.800 0.009 0.000 2.084 217 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 217 Q C 2.088 178.066 176.000 -0.037 0.000 0.978 217 Q CA 1.511 57.283 55.803 -0.053 0.000 0.844 217 Q CB -0.130 28.540 28.738 -0.113 0.000 0.898 217 Q HN 0.360 8.630 8.270 0.000 0.000 0.426 218 A N 1.323 124.160 122.820 0.029 0.000 1.972 218 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 218 A C 1.684 179.357 177.584 0.149 0.000 1.169 218 A CA 1.136 53.267 52.037 0.155 0.000 0.635 218 A CB -0.277 18.801 19.000 0.129 0.000 0.810 218 A HN 0.287 8.437 8.150 0.000 0.000 0.446 219 E N 0.413 120.639 120.200 0.044 0.000 2.472 219 E HA -0.093 4.257 4.350 -0.001 0.000 0.200 219 E C 0.442 176.989 176.600 -0.087 0.000 1.046 219 E CA 0.376 56.778 56.400 0.004 0.000 0.871 219 E CB -0.235 29.462 29.700 -0.005 0.000 0.806 219 E HN 0.574 8.934 8.360 0.000 0.000 0.533 220 N N 0.030 118.598 118.700 -0.221 0.000 2.336 220 N HA 0.071 4.810 4.740 -0.001 0.000 0.189 220 N C -0.244 174.836 175.510 -0.716 0.000 1.113 220 N CA 0.348 53.106 53.050 -0.487 0.000 0.858 220 N CB 0.317 38.407 38.487 -0.663 0.000 0.970 220 N HN 0.039 8.419 8.380 0.000 0.000 0.471 221 F N 0.133 120.060 119.950 -0.039 0.000 2.598 221 F HA 0.693 5.220 4.527 -0.000 0.000 0.327 221 F C 0.106 175.909 175.800 0.006 0.000 1.057 221 F CA -1.259 56.726 58.000 -0.025 0.000 0.957 221 F CB 1.544 40.596 39.000 0.086 0.000 1.278 221 F HN -0.267 8.033 8.300 0.000 0.000 0.484 222 A N 1.204 124.146 122.820 0.202 0.000 2.449 222 A HA 0.758 5.078 4.320 -0.001 0.000 0.302 222 A C -1.966 175.697 177.584 0.131 0.000 1.048 222 A CA -0.632 51.459 52.037 0.090 0.000 0.708 222 A CB 0.942 19.928 19.000 -0.023 0.000 1.274 222 A HN 0.784 8.934 8.150 0.000 0.000 0.410 223 Y N 0.067 120.365 120.300 -0.004 0.000 2.524 223 Y HA 0.871 5.421 4.550 -0.000 0.000 0.344 223 Y C -0.358 175.533 175.900 -0.015 0.000 1.012 223 Y CA -1.150 56.937 58.100 -0.021 0.000 1.068 223 Y CB 1.480 39.935 38.460 -0.008 0.000 1.249 223 Y HN 0.776 9.056 8.280 0.000 0.000 0.468 224 R N 3.633 124.173 120.500 0.066 0.000 2.575 224 R HA 0.649 4.989 4.340 -0.001 0.000 0.293 224 R C -2.220 174.165 176.300 0.142 0.000 0.983 224 R CA -0.692 55.399 56.100 -0.014 0.000 0.887 224 R CB 1.369 31.647 30.300 -0.036 0.000 1.184 224 R HN 0.983 9.253 8.270 0.000 0.000 0.445 225 L N 3.639 124.966 121.223 0.173 0.000 2.333 225 L HA 0.527 4.867 4.340 -0.001 0.000 0.280 225 L C -0.413 176.484 176.870 0.045 0.000 1.004 225 L CA -0.634 54.315 54.840 0.181 0.000 0.820 225 L CB 2.019 44.266 42.059 0.313 0.000 1.247 225 L HN 0.612 8.842 8.230 0.000 0.000 0.416 226 E N 4.413 124.585 120.200 -0.047 0.000 2.256 226 E HA 0.523 4.872 4.350 -0.001 0.000 0.268 226 E C -1.346 175.087 176.600 -0.279 0.000 0.877 226 E CA -0.683 55.629 56.400 -0.147 0.000 0.757 226 E CB 3.028 32.666 29.700 -0.104 0.000 1.183 226 E HN 0.433 8.793 8.360 0.000 0.000 0.418 227 L N 2.717 123.630 121.223 -0.517 0.000 2.309 227 L HA 0.488 4.827 4.340 -0.001 0.000 0.282 227 L C -0.038 176.452 176.870 -0.633 0.000 1.036 227 L CA -0.806 53.561 54.840 -0.789 0.000 0.806 227 L CB 0.878 41.991 42.059 -1.576 0.000 1.220 227 L HN 0.318 8.548 8.230 0.000 0.000 0.429 228 N N 1.793 120.345 118.700 -0.247 0.000 2.346 228 N HA 0.636 5.375 4.740 -0.001 0.000 0.289 228 N C -0.457 175.226 175.510 0.289 0.000 1.027 228 N CA -0.206 52.876 53.050 0.052 0.000 0.864 228 N CB 2.757 41.241 38.487 -0.005 0.000 1.370 228 N HN 0.835 9.215 8.380 0.000 0.000 0.481 229 G N -0.603 108.424 108.800 0.378 0.000 2.975 229 G HA2 0.151 4.111 3.960 -0.001 0.000 0.291 229 G HA3 0.151 4.111 3.960 -0.001 0.000 0.291 229 G C -1.108 173.837 174.900 0.074 0.000 1.334 229 G CA -0.584 44.618 45.100 0.171 0.000 0.843 229 G HN 0.627 8.917 8.290 0.000 0.000 0.548 230 H N 0.401 119.438 119.070 -0.055 0.000 3.276 230 H HA 0.207 4.762 4.556 -0.001 0.000 0.247 230 H C 1.108 176.412 175.328 -0.041 0.000 0.991 230 H CA 0.731 56.752 56.048 -0.046 0.000 1.431 230 H CB -0.331 29.395 29.762 -0.062 0.000 1.548 230 H HN 0.530 8.810 8.280 0.000 0.000 0.513 231 R N 2.180 122.496 120.500 -0.307 0.000 3.627 231 R HA -0.244 4.096 4.340 -0.001 0.000 0.281 231 R C -0.568 175.697 176.300 -0.059 0.000 1.140 231 R CA 1.004 56.978 56.100 -0.210 0.000 0.761 231 R CB -1.218 28.901 30.300 -0.301 0.000 1.181 231 R HN 0.673 8.943 8.270 0.000 0.000 0.472 232 R N -0.081 120.425 120.500 0.010 0.000 2.673 232 R HA 0.569 4.908 4.340 -0.001 0.000 0.281 232 R C -0.667 175.789 176.300 0.261 0.000 0.991 232 R CA -1.018 55.142 56.100 0.100 0.000 0.896 232 R CB 2.400 32.698 30.300 -0.003 0.000 1.201 232 R HN 0.094 8.364 8.270 0.000 0.000 0.457 233 R N 2.474 123.104 120.500 0.217 0.000 2.522 233 R HA 0.380 4.720 4.340 -0.001 0.000 0.283 233 R C -1.942 174.366 176.300 0.012 0.000 1.074 233 R CA -0.754 55.405 56.100 0.099 0.000 0.925 233 R CB 1.307 31.616 30.300 0.015 0.000 1.205 233 R HN 0.445 8.715 8.270 0.000 0.000 0.436 234 L N 3.106 124.198 121.223 -0.218 0.000 2.333 234 L HA 0.634 4.974 4.340 -0.001 0.000 0.280 234 L C -1.320 175.439 176.870 -0.186 0.000 1.004 234 L CA 0.192 54.920 54.840 -0.188 0.000 0.820 234 L CB 2.341 44.230 42.059 -0.283 0.000 1.247 234 L HN 0.699 8.929 8.230 0.000 0.000 0.416 235 T N 4.749 119.271 114.554 -0.053 0.000 2.861 235 T HA 0.403 4.753 4.350 -0.001 0.000 0.287 235 T C -1.699 173.064 174.700 0.105 0.000 1.003 235 T CA -0.334 61.758 62.100 -0.012 0.000 0.977 235 T CB 1.367 70.212 68.868 -0.038 0.000 0.996 235 T HN 0.631 8.871 8.240 0.000 0.000 0.448 236 W N 3.323 124.573 121.300 -0.084 0.000 2.683 236 W HA 0.536 5.196 4.660 0.000 0.000 0.329 236 W C -1.449 174.971 176.519 -0.164 0.000 1.037 236 W CA -0.679 56.620 57.345 -0.076 0.000 1.232 236 W CB 1.301 30.757 29.460 -0.007 0.000 1.390 236 W HN 0.714 8.894 8.180 0.000 0.000 0.465 237 E N 3.698 123.331 120.200 -0.946 0.000 2.272 237 E HA 0.753 5.103 4.350 -0.001 0.000 0.269 237 E C -0.781 175.127 176.600 -1.153 0.000 0.877 237 E CA -0.573 55.300 56.400 -0.879 0.000 0.755 237 E CB 2.346 31.762 29.700 -0.473 0.000 1.192 237 E HN 0.492 8.852 8.360 0.000 0.000 0.422 238 A N 1.534 123.739 122.820 -1.025 0.000 2.536 238 A HA 0.616 4.936 4.320 -0.001 0.000 0.293 238 A C -0.941 176.485 177.584 -0.262 0.000 1.119 238 A CA -0.835 50.839 52.037 -0.605 0.000 0.654 238 A CB 1.384 20.176 19.000 -0.347 0.000 1.291 238 A HN 0.407 8.557 8.150 0.000 0.000 0.439 239 T N 3.471 118.041 114.554 0.027 0.000 2.832 239 T HA 0.523 4.873 4.350 -0.001 0.000 0.296 239 T C -2.433 172.533 174.700 0.443 0.000 0.968 239 T CA -0.508 61.717 62.100 0.209 0.000 1.107 239 T CB 0.551 69.500 68.868 0.136 0.000 0.916 239 T HN 0.481 8.721 8.240 0.000 0.000 0.517 240 P HA 0.136 4.556 4.420 0.000 0.000 0.268 240 P C -0.171 177.282 177.300 0.255 0.000 1.205 240 P CA -0.549 62.768 63.100 0.363 0.000 0.771 240 P CB 0.590 32.478 31.700 0.313 0.000 0.858 241 R N 1.376 121.996 120.500 0.200 0.000 2.594 241 R HA 0.196 4.535 4.340 -0.001 0.000 0.272 241 R C 0.903 177.280 176.300 0.127 0.000 1.074 241 R CA -0.137 56.056 56.100 0.155 0.000 1.105 241 R CB -0.456 29.925 30.300 0.136 0.000 1.008 241 R HN 0.589 8.859 8.270 0.000 0.000 0.472 242 S N 1.320 117.096 115.700 0.126 0.000 2.593 242 S HA 0.117 4.587 4.470 -0.001 0.000 0.269 242 S C 1.754 176.445 174.600 0.151 0.000 1.334 242 S CA -0.716 57.563 58.200 0.132 0.000 1.015 242 S CB 0.470 63.771 63.200 0.169 0.000 0.912 242 S HN 0.668 8.978 8.310 0.000 0.000 0.541 243 I N -2.041 118.633 120.570 0.172 0.000 2.546 243 I HA -0.110 4.060 4.170 -0.001 0.000 0.255 243 I C 2.255 178.519 176.117 0.246 0.000 1.163 243 I CA 1.267 62.678 61.300 0.186 0.000 1.457 243 I CB -0.808 37.300 38.000 0.181 0.000 1.092 243 I HN 0.800 9.010 8.210 0.000 0.000 0.434 244 H N 1.105 120.259 119.070 0.141 0.000 2.387 244 H HA -0.171 4.385 4.556 -0.001 0.000 0.299 244 H C 2.227 177.538 175.328 -0.029 0.000 1.099 244 H CA 1.311 57.333 56.048 -0.043 0.000 1.315 244 H CB 0.257 29.925 29.762 -0.155 0.000 1.380 244 H HN 0.416 8.696 8.280 0.000 0.000 0.513 245 E N 1.312 121.581 120.200 0.115 0.000 2.204 245 E HA -0.044 4.306 4.350 -0.001 0.000 0.194 245 E C 0.973 177.599 176.600 0.044 0.000 0.989 245 E CA 0.777 57.206 56.400 0.048 0.000 0.824 245 E CB 0.014 29.756 29.700 0.070 0.000 0.756 245 E HN 0.632 8.992 8.360 0.000 0.000 0.477 246 G N 0.674 109.519 108.800 0.074 0.000 2.750 246 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.228 246 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.228 246 G C 0.671 175.601 174.900 0.050 0.000 1.367 246 G CA 0.138 45.273 45.100 0.060 0.000 0.871 246 G HN 0.413 8.703 8.290 0.000 0.000 0.560 247 I N -3.524 117.067 120.570 0.034 0.000 4.592 247 I HA 0.579 4.748 4.170 -0.001 0.000 0.329 247 I C 2.336 178.443 176.117 -0.016 0.000 1.309 247 I CA 1.043 62.358 61.300 0.026 0.000 1.243 247 I CB -0.159 37.866 38.000 0.041 0.000 1.241 247 I HN 1.025 9.235 8.210 0.000 0.000 0.434 248 A N 2.777 125.581 122.820 -0.028 0.000 1.903 248 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 248 A C 2.393 179.935 177.584 -0.069 0.000 1.191 248 A CA 3.348 55.348 52.037 -0.062 0.000 0.638 248 A CB -1.468 17.505 19.000 -0.046 0.000 0.823 248 A HN 0.606 8.756 8.150 0.000 0.000 0.451 249 T N -0.497 114.036 114.554 -0.035 0.000 2.777 249 T HA 0.090 4.440 4.350 -0.001 0.000 0.266 249 T C 2.115 176.805 174.700 -0.017 0.000 1.040 249 T CA 1.517 63.602 62.100 -0.026 0.000 1.141 249 T CB -0.656 68.207 68.868 -0.008 0.000 0.868 249 T HN 0.631 8.871 8.240 0.000 0.000 0.444 250 A N 1.201 124.025 122.820 0.006 0.000 1.933 250 A HA 0.053 4.373 4.320 -0.001 0.000 0.218 250 A C 2.325 179.896 177.584 -0.021 0.000 1.175 250 A CA 1.136 53.193 52.037 0.033 0.000 0.628 250 A CB -0.855 18.196 19.000 0.085 0.000 0.814 250 A HN 0.507 8.657 8.150 0.000 0.000 0.444 251 I N -1.489 119.018 120.570 -0.104 0.000 2.353 251 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 251 I C 2.393 178.296 176.117 -0.356 0.000 1.119 251 I CA 1.181 62.304 61.300 -0.295 0.000 1.417 251 I CB -0.121 37.619 38.000 -0.432 0.000 1.078 251 I HN 0.221 8.431 8.210 0.000 0.000 0.421 252 M N 0.090 119.558 119.600 -0.220 0.000 2.319 252 M HA -0.095 4.385 4.480 -0.001 0.000 0.265 252 M C 1.361 177.618 176.300 -0.072 0.000 1.068 252 M CA 1.365 56.566 55.300 -0.165 0.000 1.118 252 M CB -0.456 32.077 32.600 -0.113 0.000 1.395 252 M HN 0.111 8.401 8.290 0.000 0.000 0.435 253 N N -0.404 118.274 118.700 -0.036 0.000 2.383 253 N HA 0.082 4.822 4.740 -0.001 0.000 0.192 253 N C -0.093 175.442 175.510 0.042 0.000 1.141 253 N CA 0.278 53.337 53.050 0.016 0.000 0.851 253 N CB -0.040 38.469 38.487 0.036 0.000 0.976 253 N HN 0.170 8.550 8.380 0.000 0.000 0.465 254 S N 0.343 116.068 115.700 0.043 0.000 3.477 254 S HA -0.185 4.285 4.470 -0.001 0.000 0.357 254 S C 0.004 174.591 174.600 -0.021 0.000 1.083 254 S CA 0.528 58.778 58.200 0.083 0.000 1.042 254 S CB -1.203 62.058 63.200 0.102 0.000 0.911 254 S HN 0.390 8.700 8.310 0.000 0.000 0.490 255 D N 1.474 121.884 120.400 0.018 0.000 2.801 255 D HA 0.418 5.058 4.640 -0.001 0.000 0.232 255 D C 0.554 176.862 176.300 0.012 0.000 1.128 255 D CA 0.507 54.563 54.000 0.093 0.000 1.003 255 D CB -0.803 40.109 40.800 0.187 0.000 1.110 255 D HN 0.717 9.087 8.370 0.000 0.000 0.477 256 C N -0.934 118.002 119.300 -0.607 0.000 3.241 256 C HA 0.410 4.870 4.460 -0.001 0.000 0.354 256 C C -0.837 173.254 174.990 -1.498 0.000 1.462 256 C CA -1.399 57.139 59.018 -0.800 0.000 1.169 256 C CB 0.082 27.750 27.740 -0.120 0.000 1.618 256 C HN 0.202 8.432 8.230 0.000 0.000 0.429 257 L N 1.742 122.436 121.223 -0.883 0.000 2.360 257 L HA 0.703 5.043 4.340 -0.001 0.000 0.276 257 L C -0.313 176.490 176.870 -0.111 0.000 1.121 257 L CA 0.247 54.848 54.840 -0.398 0.000 0.845 257 L CB 0.701 42.773 42.059 0.023 0.000 1.143 257 L HN 0.666 8.896 8.230 0.000 0.000 0.452 258 V N 7.236 127.095 119.914 -0.091 0.000 2.487 258 V HA 0.601 4.721 4.120 -0.001 0.000 0.298 258 V C -0.504 175.613 176.094 0.039 0.000 1.028 258 V CA -0.406 61.783 62.300 -0.184 0.000 0.860 258 V CB 1.124 32.835 31.823 -0.186 0.000 0.991 258 V HN 0.690 8.880 8.190 0.000 0.000 0.427 259 F N 1.602 121.441 119.950 -0.185 0.000 2.654 259 F HA 0.840 5.367 4.527 0.000 0.000 0.308 259 F C -0.584 175.211 175.800 -0.007 0.000 1.108 259 F CA -1.232 56.726 58.000 -0.069 0.000 0.957 259 F CB 1.210 40.187 39.000 -0.038 0.000 1.309 259 F HN 0.550 8.850 8.300 0.000 0.000 0.446 260 D N -0.835 119.646 120.400 0.136 0.000 2.478 260 D HA 0.406 5.046 4.640 -0.001 0.000 0.263 260 D C 0.917 177.366 176.300 0.249 0.000 1.153 260 D CA -0.262 53.797 54.000 0.098 0.000 1.038 260 D CB 0.780 41.606 40.800 0.044 0.000 1.120 260 D HN 0.620 8.990 8.370 0.000 0.000 0.564 261 T N -1.401 113.290 114.554 0.228 0.000 2.684 261 T HA -0.243 4.106 4.350 -0.001 0.000 0.267 261 T C 1.977 176.772 174.700 0.159 0.000 1.036 261 T CA 1.796 64.061 62.100 0.274 0.000 1.148 261 T CB -0.910 68.086 68.868 0.213 0.000 0.863 261 T HN 0.557 8.797 8.240 0.000 0.000 0.436 262 S N 2.352 118.116 115.700 0.106 0.000 2.365 262 S HA -0.138 4.332 4.470 -0.001 0.000 0.225 262 S C 2.110 176.735 174.600 0.041 0.000 1.039 262 S CA 1.225 59.458 58.200 0.055 0.000 1.033 262 S CB -1.071 62.150 63.200 0.035 0.000 0.887 262 S HN 0.530 8.840 8.310 0.000 0.000 0.447 263 I N 2.567 123.194 120.570 0.096 0.000 2.163 263 I HA -0.207 3.962 4.170 -0.001 0.000 0.243 263 I C 3.144 179.354 176.117 0.155 0.000 1.085 263 I CA 1.272 62.647 61.300 0.126 0.000 1.347 263 I CB -0.817 37.341 38.000 0.264 0.000 1.044 263 I HN 0.474 8.684 8.210 0.000 0.000 0.408 264 A N 0.084 123.028 122.820 0.207 0.000 1.883 264 A HA -0.316 4.003 4.320 -0.001 0.000 0.217 264 A C 2.339 179.906 177.584 -0.029 0.000 1.186 264 A CA 2.043 54.109 52.037 0.047 0.000 0.624 264 A CB -0.880 17.975 19.000 -0.242 0.000 0.822 264 A HN 0.543 8.693 8.150 0.000 0.000 0.444 265 Q N -0.842 118.952 119.800 -0.011 0.000 2.152 265 Q HA -0.226 4.114 4.340 -0.001 0.000 0.206 265 Q C 1.994 177.944 176.000 -0.083 0.000 0.985 265 Q CA 1.943 57.727 55.803 -0.032 0.000 0.863 265 Q CB -0.267 28.467 28.738 -0.008 0.000 0.904 265 Q HN 0.549 8.819 8.270 0.000 0.000 0.422 266 L N -0.274 120.863 121.223 -0.144 0.000 2.083 266 L HA -0.090 4.250 4.340 -0.001 0.000 0.209 266 L C 1.611 178.227 176.870 -0.424 0.000 1.083 266 L CA 1.658 56.312 54.840 -0.311 0.000 0.752 266 L CB -0.242 41.545 42.059 -0.454 0.000 0.899 266 L HN 0.215 8.445 8.230 0.000 0.000 0.433 267 F N -0.770 119.104 119.950 -0.127 0.000 2.746 267 F HA 0.361 4.887 4.527 -0.001 0.000 0.297 267 F C 1.344 177.055 175.800 -0.149 0.000 1.113 267 F CA 0.012 57.919 58.000 -0.154 0.000 1.367 267 F CB -0.269 38.584 39.000 -0.245 0.000 1.111 267 F HN 0.017 8.317 8.300 0.000 0.000 0.590 268 A N 0.169 122.985 122.820 -0.005 0.000 2.293 268 A HA 0.377 4.696 4.320 -0.001 0.000 0.302 268 A C 0.819 178.379 177.584 -0.039 0.000 1.119 268 A CA -0.511 51.496 52.037 -0.049 0.000 0.823 268 A CB 0.641 19.589 19.000 -0.086 0.000 1.097 268 A HN 0.039 8.189 8.150 0.000 0.000 0.491 269 E N 1.009 121.187 120.200 -0.037 0.000 2.029 269 E HA -0.026 4.324 4.350 -0.001 0.000 0.217 269 E C -0.143 176.446 176.600 -0.019 0.000 0.903 269 E CA 1.053 57.439 56.400 -0.023 0.000 1.062 269 E CB -0.210 29.479 29.700 -0.018 0.000 0.908 269 E HN 0.723 9.083 8.360 0.000 0.000 0.569 270 N N -0.467 118.227 118.700 -0.010 0.000 2.898 270 N HA 0.379 5.119 4.740 -0.001 0.000 0.245 270 N C -0.329 175.187 175.510 0.011 0.000 1.185 270 N CA 0.476 53.526 53.050 0.001 0.000 0.879 270 N CB 1.216 39.708 38.487 0.007 0.000 1.157 270 N HN 0.436 8.816 8.380 0.000 0.000 0.503 271 G N 1.057 109.861 108.800 0.007 0.000 2.187 271 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.261 271 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.261 271 G C -0.427 174.474 174.900 0.001 0.000 1.000 271 G CA -0.063 45.050 45.100 0.022 0.000 0.718 271 G HN 0.489 8.779 8.290 0.000 0.000 0.519 272 N N -0.454 118.226 118.700 -0.033 0.000 2.372 272 N HA 0.592 5.331 4.740 -0.001 0.000 0.285 272 N C -0.891 174.541 175.510 -0.131 0.000 1.008 272 N CA -0.543 52.465 53.050 -0.070 0.000 0.880 272 N CB 1.975 40.445 38.487 -0.029 0.000 1.239 272 N HN 0.238 8.618 8.380 0.000 0.000 0.484 273 L N 1.287 122.370 121.223 -0.234 0.000 2.298 273 L HA 0.651 4.991 4.340 -0.001 0.000 0.284 273 L C 0.264 176.963 176.870 -0.285 0.000 1.013 273 L CA -0.482 54.192 54.840 -0.276 0.000 0.824 273 L CB 1.211 43.033 42.059 -0.395 0.000 1.221 273 L HN 0.570 8.800 8.230 0.000 0.000 0.418 274 G N 6.572 115.255 108.800 -0.195 0.000 2.327 274 G HA2 0.519 4.479 3.960 -0.001 0.000 0.302 274 G HA3 0.519 4.479 3.960 -0.001 0.000 0.302 274 G C -0.532 174.254 174.900 -0.189 0.000 1.113 274 G CA -0.400 44.606 45.100 -0.156 0.000 0.921 274 G HN 0.608 8.898 8.290 0.000 0.000 0.425 275 I N 2.218 122.682 120.570 -0.177 0.000 2.339 275 I HA 0.157 4.327 4.170 -0.001 0.000 0.290 275 I C -0.480 175.631 176.117 -0.011 0.000 0.994 275 I CA -0.887 60.332 61.300 -0.135 0.000 1.191 275 I CB 1.729 39.643 38.000 -0.144 0.000 1.343 275 I HN 0.335 8.545 8.210 0.000 0.000 0.458 276 N N 5.282 123.963 118.700 -0.032 0.000 2.430 276 N HA 0.345 5.084 4.740 -0.001 0.000 0.265 276 N C -0.954 174.584 175.510 0.047 0.000 1.100 276 N CA -0.193 52.861 53.050 0.008 0.000 0.961 276 N CB 1.431 39.905 38.487 -0.021 0.000 1.075 276 N HN 0.246 8.626 8.380 0.000 0.000 0.478 277 V N 1.950 121.907 119.914 0.072 0.000 2.448 277 V HA 0.504 4.624 4.120 -0.001 0.000 0.295 277 V C -0.142 175.979 176.094 0.045 0.000 1.025 277 V CA -0.594 61.761 62.300 0.092 0.000 0.859 277 V CB 1.657 33.544 31.823 0.106 0.000 0.988 277 V HN 0.625 8.815 8.190 0.000 0.000 0.431 278 T N 6.075 120.661 114.554 0.054 0.000 2.841 278 T HA 0.680 5.030 4.350 -0.001 0.000 0.285 278 T C -0.453 174.268 174.700 0.035 0.000 0.991 278 T CA -0.216 61.901 62.100 0.030 0.000 0.966 278 T CB 1.385 70.270 68.868 0.029 0.000 0.962 278 T HN 0.377 8.617 8.240 0.000 0.000 0.438 279 I N 3.026 123.602 120.570 0.010 0.000 2.441 279 I HA 0.571 4.740 4.170 -0.001 0.000 0.295 279 I C 0.215 176.483 176.117 0.251 0.000 0.994 279 I CA -0.488 60.822 61.300 0.015 0.000 1.144 279 I CB 1.804 39.602 38.000 -0.337 0.000 1.314 279 I HN 0.710 8.920 8.210 0.000 0.000 0.445 280 S N 5.753 121.566 115.700 0.189 0.000 2.569 280 S HA 0.664 5.133 4.470 -0.001 0.000 0.280 280 S C -0.674 173.896 174.600 -0.051 0.000 1.111 280 S CA -1.089 57.185 58.200 0.124 0.000 0.887 280 S CB 1.795 65.039 63.200 0.072 0.000 1.095 280 S HN 0.455 8.765 8.310 0.000 0.000 0.476 281 M N 1.901 121.286 119.600 -0.357 0.000 2.233 281 M HA 0.384 4.864 4.480 -0.001 0.000 0.350 281 M C -0.028 176.125 176.300 -0.246 0.000 1.176 281 M CA -0.566 54.473 55.300 -0.434 0.000 1.150 281 M CB 0.311 32.589 32.600 -0.538 0.000 1.530 281 M HN 0.965 9.255 8.290 0.000 0.000 0.459 282 C N 0.000 119.148 119.300 -0.253 0.000 2.653 282 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 282 C CA 0.000 58.916 59.018 -0.171 0.000 1.963 282 C CB 0.000 27.668 27.740 -0.120 0.000 2.134 282 C HN 0.000 8.230 8.230 0.000 0.000 0.568