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 2jm1_1_A DATA FIRST_RESID 156 DATA SEQUENCE GAMKRGEDGL HGIVSCTACG QQVNHFQKDS IYRHPSLQVL ICKNCFKYYM DATA SEQUENCE SDDISRDSDG MDEQCRWCAE GGNLICCDFC HNAFCKKCIL RNLGRKELST DATA SEQUENCE IMDENNQWYC YICHPEPLLD LVTACNSVFE NLEQLLQQNK K 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 156 G HA2 0.000 nan 3.960 nan 0.000 0.244 156 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 156 G C 0.000 174.902 174.900 0.004 0.000 0.946 156 G CA 0.000 45.102 45.100 0.003 0.000 0.502 157 A N 5.470 128.293 122.820 0.005 0.000 2.943 157 A HA 0.321 4.644 4.320 0.005 0.000 0.327 157 A C -0.854 176.734 177.584 0.008 0.000 1.141 157 A CA 0.473 52.514 52.037 0.006 0.000 0.773 157 A CB 0.729 19.733 19.000 0.007 0.000 1.143 157 A HN 0.063 8.217 8.150 0.006 0.000 0.463 158 M N 0.919 120.523 119.600 0.007 0.000 3.269 158 M HA 0.122 4.609 4.480 0.011 0.000 0.340 158 M C -0.869 175.435 176.300 0.006 0.000 1.662 158 M CA 0.628 55.933 55.300 0.008 0.000 0.547 158 M CB 0.923 33.527 32.600 0.006 0.000 1.449 158 M HN -0.039 8.254 8.290 0.005 0.000 0.459 159 K N 0.796 121.200 120.400 0.007 0.000 3.271 159 K HA 0.228 4.550 4.320 0.003 0.000 0.192 159 K C -0.859 175.745 176.600 0.007 0.000 1.108 159 K CA -0.240 56.050 56.287 0.005 0.000 0.902 159 K CB 0.834 33.336 32.500 0.003 0.000 0.889 159 K HN -0.184 8.071 8.250 0.008 0.000 0.520 160 R N -0.655 119.852 120.500 0.011 0.000 2.637 160 R HA 0.181 4.527 4.340 0.011 0.000 0.291 160 R C 0.706 177.018 176.300 0.019 0.000 0.963 160 R CA -0.218 55.891 56.100 0.014 0.000 0.901 160 R CB 1.021 31.332 30.300 0.019 0.000 1.160 160 R HN -0.238 8.040 8.270 0.013 0.000 0.457 161 G N 2.087 110.897 108.800 0.017 0.000 2.417 161 G HA2 -0.133 3.839 3.960 0.020 0.000 0.212 161 G HA3 -0.133 3.837 3.960 0.015 0.000 0.212 161 G C -0.367 174.554 174.900 0.036 0.000 1.187 161 G CA 0.594 45.707 45.100 0.021 0.000 0.804 161 G HN 0.326 8.624 8.290 0.012 0.000 0.534 162 E N 0.804 121.020 120.200 0.027 0.000 2.308 162 E HA 0.130 4.510 4.350 0.050 0.000 0.275 162 E C -1.868 174.742 176.600 0.017 0.000 0.890 162 E CA -0.424 55.993 56.400 0.029 0.000 0.754 162 E CB 1.661 31.369 29.700 0.015 0.000 1.207 162 E HN -0.306 8.065 8.360 0.017 0.000 0.426 163 D N 3.252 123.664 120.400 0.019 0.000 2.593 163 D HA 0.325 4.968 4.640 0.006 0.000 0.251 163 D C -0.126 176.175 176.300 0.002 0.000 1.140 163 D CA -0.042 53.965 54.000 0.011 0.000 0.855 163 D CB 1.321 42.135 40.800 0.023 0.000 1.267 163 D HN 0.198 8.585 8.370 0.028 0.000 0.532 164 G N 0.931 109.725 108.800 -0.010 0.000 2.721 164 G HA2 -0.212 3.741 3.960 -0.013 0.000 0.686 164 G HA3 -0.212 3.751 3.960 0.005 0.000 0.686 164 G C -0.812 174.052 174.900 -0.061 0.000 1.236 164 G CA -0.508 44.582 45.100 -0.016 0.000 0.786 164 G HN 0.103 8.386 8.290 -0.012 0.000 0.616 165 L N 1.455 122.596 121.223 -0.137 0.000 3.193 165 L HA 0.240 4.503 4.340 -0.130 0.000 0.305 165 L C -1.495 175.183 176.870 -0.321 0.000 1.299 165 L CA 0.301 55.017 54.840 -0.206 0.000 0.904 165 L CB 0.739 42.658 42.059 -0.234 0.000 1.331 165 L HN -0.028 8.108 8.230 -0.158 0.000 0.588 166 H N 0.053 119.090 119.070 -0.054 0.000 2.637 166 H HA 0.225 4.748 4.556 -0.055 0.000 0.363 166 H C 0.250 175.524 175.328 -0.091 0.000 1.131 166 H CA -0.385 55.626 56.048 -0.061 0.000 1.183 166 H CB 2.186 31.919 29.762 -0.048 0.000 1.637 166 H HN -0.498 7.783 8.280 0.001 0.000 0.531 167 G N 2.402 111.235 108.800 0.054 0.000 2.547 167 G HA2 -0.293 3.627 3.960 -0.066 0.000 0.226 167 G HA3 -0.293 3.612 3.960 -0.091 0.000 0.226 167 G C -0.894 173.922 174.900 -0.141 0.000 0.871 167 G CA 0.033 45.093 45.100 -0.067 0.000 1.142 167 G HN 0.153 8.506 8.290 0.105 0.000 0.362 168 I N 1.917 122.407 120.570 -0.132 0.000 2.693 168 I HA 0.196 4.252 4.170 -0.191 0.000 0.303 168 I C -0.640 175.372 176.117 -0.176 0.000 1.025 168 I CA -1.060 60.147 61.300 -0.156 0.000 1.086 168 I CB 2.561 40.501 38.000 -0.099 0.000 1.268 168 I HN -0.294 7.858 8.210 -0.098 0.000 0.440 169 V N 3.929 123.730 119.914 -0.188 0.000 2.532 169 V HA 0.209 4.229 4.120 -0.167 0.000 0.295 169 V C -1.340 174.702 176.094 -0.086 0.000 1.041 169 V CA -0.448 61.757 62.300 -0.159 0.000 0.926 169 V CB 1.450 33.168 31.823 -0.174 0.000 0.992 169 V HN 0.183 8.262 8.190 -0.185 0.000 0.457 170 S N 3.387 119.048 115.700 -0.065 0.000 2.556 170 S HA 0.206 4.776 4.470 -0.034 -0.121 0.271 170 S C -1.697 172.886 174.600 -0.027 0.000 1.135 170 S CA -0.874 57.301 58.200 -0.043 0.000 0.858 170 S CB 1.933 65.103 63.200 -0.050 0.000 1.114 170 S HN -0.010 8.256 8.310 -0.072 0.000 0.468 171 C N 4.078 123.364 119.300 -0.023 0.000 2.358 171 C HA 0.283 4.757 4.460 0.023 0.000 0.342 171 C C 0.923 175.854 174.990 -0.098 0.000 1.234 171 C CA -1.309 57.701 59.018 -0.014 0.000 1.969 171 C CB 1.635 29.386 27.740 0.017 0.000 2.346 171 C HN 0.563 8.671 8.230 -0.025 0.107 0.525 172 T N 6.490 120.945 114.554 -0.166 0.000 2.937 172 T HA -0.192 3.962 4.350 -0.326 0.000 0.260 172 T C 0.702 175.037 174.700 -0.609 0.000 1.051 172 T CA 3.236 65.083 62.100 -0.421 0.000 1.141 172 T CB -0.196 68.336 68.868 -0.559 0.000 0.879 172 T HN 0.289 8.487 8.240 -0.071 0.000 0.459 173 A N -1.261 121.226 122.820 -0.555 0.000 2.014 173 A HA 0.037 4.017 4.320 -0.568 0.000 0.218 173 A C 0.265 177.760 177.584 -0.148 0.000 1.163 173 A CA 1.889 53.690 52.037 -0.393 0.000 0.652 173 A CB -0.496 18.457 19.000 -0.077 0.000 0.808 173 A HN -0.026 7.904 8.150 -0.367 0.000 0.449 174 C N -4.236 115.007 119.300 -0.096 0.000 2.527 174 C HA -0.048 4.397 4.460 -0.024 0.000 0.280 174 C C 0.316 175.267 174.990 -0.066 0.000 1.353 174 C CA 0.448 59.439 59.018 -0.045 0.000 1.749 174 C CB 1.233 28.968 27.740 -0.008 0.000 2.088 174 C HN -0.608 7.563 8.230 -0.098 0.000 0.508 175 G N 0.212 108.955 108.800 -0.096 0.000 2.248 175 G HA2 -0.374 3.566 3.960 -0.108 0.000 0.263 175 G HA3 -0.374 3.536 3.960 -0.082 0.000 0.263 175 G C -1.413 173.454 174.900 -0.054 0.000 1.082 175 G CA 0.439 45.486 45.100 -0.087 0.000 0.863 175 G HN -0.080 8.034 8.290 -0.118 0.104 0.495 176 Q N -2.867 116.908 119.800 -0.043 0.000 2.578 176 Q HA 0.187 4.510 4.340 -0.028 0.000 0.284 176 Q C -1.449 174.540 176.000 -0.017 0.000 0.960 176 Q CA -1.102 54.685 55.803 -0.026 0.000 0.809 176 Q CB 3.628 32.357 28.738 -0.016 0.000 1.462 176 Q HN -0.732 7.510 8.270 -0.047 0.000 0.392 177 Q N 0.664 120.456 119.800 -0.013 0.000 2.428 177 Q HA -0.127 4.431 4.340 -0.021 -0.230 0.276 177 Q C -0.305 175.705 176.000 0.016 0.000 1.059 177 Q CA 0.911 56.710 55.803 -0.008 0.000 0.923 177 Q CB 0.567 29.302 28.738 -0.006 0.000 1.283 177 Q HN 0.187 8.449 8.270 -0.014 0.000 0.447 178 V N 2.672 122.602 119.914 0.026 0.000 3.083 178 V HA -0.015 4.140 4.120 0.058 0.000 0.306 178 V C -0.025 176.119 176.094 0.083 0.000 1.077 178 V CA -0.843 61.492 62.300 0.057 0.000 1.073 178 V CB 1.087 32.947 31.823 0.062 0.000 1.081 178 V HN -0.087 8.108 8.190 0.009 0.000 0.474 179 N N 3.418 122.175 118.700 0.096 0.000 2.381 179 N HA -0.292 4.512 4.740 0.106 0.000 0.288 179 N C -0.025 175.605 175.510 0.200 0.000 1.346 179 N CA 1.325 54.447 53.050 0.119 0.000 0.970 179 N CB -0.877 37.668 38.487 0.097 0.000 1.351 179 N HN 0.262 8.696 8.380 0.090 0.000 0.488 180 H N 2.460 121.564 119.070 0.056 0.000 1.848 180 H HA -0.457 4.147 4.556 0.081 0.000 0.165 180 H C -2.062 173.358 175.328 0.153 0.000 1.506 180 H CA 1.212 57.310 56.048 0.082 0.000 1.728 180 H CB 0.180 29.975 29.762 0.054 0.000 2.014 180 H HN -0.141 8.270 8.280 0.219 0.000 0.908 181 F N 1.126 120.891 119.950 -0.308 0.000 2.366 181 F HA 0.238 4.682 4.527 -0.139 0.000 0.366 181 F C -1.950 173.788 175.800 -0.103 0.000 1.096 181 F CA -1.160 56.722 58.000 -0.195 0.000 1.060 181 F CB 0.411 39.259 39.000 -0.254 0.000 1.282 181 F HN -0.023 7.905 8.300 -0.621 0.000 0.450 182 Q N 7.322 126.917 119.800 -0.342 0.000 2.257 182 Q HA 0.321 4.457 4.340 -0.340 0.000 0.262 182 Q C 1.080 176.786 176.000 -0.491 0.000 0.997 182 Q CA -1.597 53.995 55.803 -0.352 0.000 0.873 182 Q CB 3.104 31.777 28.738 -0.108 0.000 1.312 182 Q HN 0.051 8.229 8.270 -0.152 0.000 0.450 183 K N 3.659 123.821 120.400 -0.397 0.000 2.218 183 K HA -0.260 3.833 4.320 -0.378 0.000 0.205 183 K C -0.655 175.836 176.600 -0.183 0.000 1.046 183 K CA 2.417 58.526 56.287 -0.296 0.000 0.933 183 K CB -0.361 32.033 32.500 -0.177 0.000 0.728 183 K HN 0.573 8.632 8.250 -0.318 0.000 0.454 184 D N -2.656 117.650 120.400 -0.157 0.000 2.804 184 D HA 0.239 4.784 4.640 -0.159 0.000 0.308 184 D C -1.281 174.932 176.300 -0.145 0.000 1.371 184 D CA -0.332 53.581 54.000 -0.144 0.000 0.823 184 D CB 0.366 41.113 40.800 -0.089 0.000 1.126 184 D HN -0.353 7.897 8.370 -0.152 0.028 0.467 185 S N 0.177 115.800 115.700 -0.127 0.000 2.357 185 S HA 0.002 4.527 4.470 0.092 0.000 0.209 185 S C -0.136 174.460 174.600 -0.006 0.000 1.023 185 S CA 1.257 59.455 58.200 -0.005 0.000 0.933 185 S CB 1.424 64.632 63.200 0.013 0.000 0.897 185 S HN -0.452 7.757 8.310 -0.169 0.000 0.529 186 I N -1.459 119.062 120.570 -0.081 0.000 3.141 186 I HA -0.413 3.805 4.170 0.080 0.000 0.295 186 I C -1.418 174.648 176.117 -0.084 0.000 1.252 186 I CA 1.432 62.680 61.300 -0.088 0.000 1.406 186 I CB 0.278 38.039 38.000 -0.399 0.000 1.333 186 I HN -0.443 7.707 8.210 -0.100 0.000 0.594 187 Y N 3.194 123.571 120.300 0.129 0.000 2.669 187 Y HA 0.253 4.899 4.550 0.160 0.000 0.335 187 Y C -1.509 174.585 175.900 0.323 0.000 1.116 187 Y CA -1.812 56.367 58.100 0.132 0.000 1.081 187 Y CB 5.171 43.562 38.460 -0.116 0.000 1.297 187 Y HN -0.080 8.379 8.280 0.299 0.000 0.484 188 R N -0.041 120.673 120.500 0.356 0.000 2.387 188 R HA 0.448 5.201 4.340 0.463 -0.135 0.314 188 R C -0.816 175.782 176.300 0.496 0.000 0.958 188 R CA -1.487 54.850 56.100 0.395 0.000 0.846 188 R CB 1.380 31.782 30.300 0.170 0.000 1.147 188 R HN 0.202 8.509 8.270 0.061 0.000 0.447 189 H N 6.262 125.558 119.070 0.376 0.000 2.964 189 H HA 0.070 4.811 4.556 0.308 0.000 0.328 189 H C -0.470 174.975 175.328 0.194 0.000 1.030 189 H CA 0.453 56.657 56.048 0.260 0.000 1.445 189 H CB 2.216 32.057 29.762 0.131 0.000 1.449 189 H HN 0.771 9.252 8.280 0.527 0.115 0.581 190 P HA -0.016 4.547 4.420 0.239 0.000 0.214 190 P C 1.430 178.864 177.300 0.222 0.000 1.162 190 P CA 1.881 65.126 63.100 0.242 0.000 0.871 190 P CB 0.345 32.145 31.700 0.167 0.000 0.783 191 S N -1.981 113.885 115.700 0.277 0.000 2.515 191 S HA -0.104 4.436 4.470 0.116 0.000 0.231 191 S C 0.535 175.143 174.600 0.014 0.000 0.987 191 S CA 2.093 60.380 58.200 0.147 0.000 0.936 191 S CB -0.221 63.085 63.200 0.178 0.000 0.766 191 S HN -0.025 8.516 8.310 0.384 0.000 0.528 192 L N -3.101 118.090 121.223 -0.053 0.000 2.966 192 L HA 0.315 4.555 4.340 -0.167 0.000 0.262 192 L C -0.857 176.004 176.870 -0.014 0.000 1.165 192 L CA -0.970 53.738 54.840 -0.219 0.000 0.978 192 L CB 1.023 42.580 42.059 -0.836 0.000 1.337 192 L HN -0.775 7.485 8.230 0.131 0.049 0.563 193 Q N -3.700 116.157 119.800 0.094 0.000 2.461 193 Q HA -0.346 4.080 4.340 0.142 0.000 0.273 193 Q C -1.517 174.584 176.000 0.168 0.000 1.163 193 Q CA 1.234 57.113 55.803 0.126 0.000 0.929 193 Q CB -2.385 26.403 28.738 0.084 0.000 1.334 193 Q HN -0.378 7.969 8.270 0.128 0.000 0.499 194 V N -10.225 109.832 119.914 0.238 0.000 3.158 194 V HA 0.441 4.707 4.120 0.242 0.000 0.315 194 V C -2.260 174.052 176.094 0.363 0.000 1.148 194 V CA -3.764 58.715 62.300 0.298 0.000 1.042 194 V CB 2.963 35.024 31.823 0.397 0.000 1.101 194 V HN -1.009 7.320 8.190 0.261 0.017 0.448 195 L N 0.572 121.985 121.223 0.317 0.000 2.312 195 L HA 0.664 5.392 4.340 0.402 -0.146 0.281 195 L C -0.801 176.249 176.870 0.299 0.000 1.070 195 L CA -0.527 54.501 54.840 0.313 0.000 0.805 195 L CB 1.166 43.338 42.059 0.188 0.000 1.174 195 L HN 0.244 8.629 8.230 0.259 0.000 0.434 196 I N -4.295 116.474 120.570 0.332 0.000 3.580 196 I HA 0.715 5.022 4.170 0.228 0.000 0.296 196 I C -1.476 174.793 176.117 0.254 0.000 1.146 196 I CA -2.933 58.548 61.300 0.302 0.000 1.051 196 I CB 3.554 41.807 38.000 0.421 0.000 1.364 196 I HN 0.829 9.147 8.210 0.372 0.115 0.482 197 C N -2.916 116.526 119.300 0.238 0.000 2.470 197 C HA 0.466 5.055 4.460 0.214 0.000 0.341 197 C C 0.792 175.955 174.990 0.289 0.000 1.190 197 C CA -2.912 56.241 59.018 0.224 0.000 1.904 197 C CB 3.204 31.030 27.740 0.142 0.000 2.354 197 C HN 0.156 8.523 8.230 0.228 0.000 0.509 198 K N 1.778 122.378 120.400 0.333 0.000 2.173 198 K HA -0.499 3.938 4.320 0.196 0.000 0.207 198 K C 1.334 178.002 176.600 0.113 0.000 1.046 198 K CA 4.093 60.539 56.287 0.264 0.000 0.929 198 K CB 0.031 32.713 32.500 0.303 0.000 0.720 198 K HN 0.648 9.081 8.250 0.305 0.000 0.453 199 N N -2.323 116.458 118.700 0.134 0.000 2.331 199 N HA -0.118 4.682 4.740 0.100 0.000 0.180 199 N C 2.145 177.761 175.510 0.176 0.000 1.019 199 N CA 3.034 56.153 53.050 0.115 0.000 0.881 199 N CB -0.443 38.089 38.487 0.075 0.000 0.972 199 N HN -0.175 8.269 8.380 0.145 0.023 0.435 200 C N 0.947 120.365 119.300 0.196 0.000 2.518 200 C HA -0.221 4.428 4.460 0.314 0.000 0.279 200 C C 1.252 176.346 174.990 0.173 0.000 1.279 200 C CA 4.406 63.567 59.018 0.237 0.000 1.703 200 C CB -1.629 26.254 27.740 0.238 0.000 2.072 200 C HN 0.302 8.502 8.230 0.189 0.144 0.487 201 F N 0.660 120.580 119.950 -0.050 0.000 2.171 201 F HA -0.488 3.967 4.527 -0.120 0.000 0.300 201 F C 1.626 177.325 175.800 -0.168 0.000 1.090 201 F CA 4.348 62.236 58.000 -0.187 0.000 1.293 201 F CB 0.122 38.813 39.000 -0.514 0.000 1.013 201 F HN -0.191 8.266 8.300 0.261 0.000 0.486 202 K N -1.686 118.721 120.400 0.011 0.000 2.116 202 K HA -0.316 3.989 4.320 -0.024 0.000 0.203 202 K C 1.971 178.620 176.600 0.081 0.000 1.052 202 K CA 3.082 59.378 56.287 0.015 0.000 0.952 202 K CB 0.029 32.551 32.500 0.038 0.000 0.729 202 K HN -0.069 8.193 8.250 0.037 0.011 0.446 203 Y N 1.947 122.251 120.300 0.007 0.000 2.263 203 Y HA -0.344 4.213 4.550 0.011 0.000 0.292 203 Y C 2.072 178.002 175.900 0.050 0.000 1.130 203 Y CA 2.318 60.438 58.100 0.033 0.000 1.179 203 Y CB -0.052 38.449 38.460 0.069 0.000 0.998 203 Y HN -0.254 8.067 8.280 0.256 0.113 0.532 204 Y N 0.134 120.295 120.300 -0.232 0.000 2.274 204 Y HA -0.440 3.863 4.550 -0.412 0.000 0.290 204 Y C 1.086 176.772 175.900 -0.357 0.000 1.145 204 Y CA 3.859 61.745 58.100 -0.357 0.000 1.203 204 Y CB 0.167 38.408 38.460 -0.365 0.000 0.984 204 Y HN 0.585 8.838 8.280 0.154 0.119 0.533 205 M N -3.374 116.064 119.600 -0.269 0.000 2.429 205 M HA -0.173 4.109 4.480 -0.331 0.000 0.265 205 M C 1.528 177.711 176.300 -0.195 0.000 1.120 205 M CA 2.212 57.345 55.300 -0.277 0.000 1.173 205 M CB 0.657 33.101 32.600 -0.259 0.000 1.343 205 M HN -0.797 7.360 8.290 -0.202 0.012 0.464 206 S N -1.248 114.379 115.700 -0.121 0.000 2.383 206 S HA -0.248 4.195 4.470 -0.046 0.000 0.229 206 S C 0.202 174.743 174.600 -0.098 0.000 1.030 206 S CA 2.748 60.915 58.200 -0.055 0.000 1.002 206 S CB 0.438 63.667 63.200 0.048 0.000 0.829 206 S HN 0.239 8.369 8.310 -0.095 0.122 0.467 207 D N -0.644 119.628 120.400 -0.214 0.000 2.248 207 D HA 0.144 4.699 4.640 -0.142 0.000 0.246 207 D C -1.772 174.328 176.300 -0.334 0.000 1.027 207 D CA -0.347 53.501 54.000 -0.253 0.000 0.853 207 D CB 1.872 42.449 40.800 -0.373 0.000 1.243 207 D HN -0.410 7.776 8.370 -0.293 0.008 0.462 208 D N 1.339 121.590 120.400 -0.248 0.000 2.340 208 D HA 0.232 4.653 4.640 -0.364 0.000 0.240 208 D C -0.568 175.600 176.300 -0.220 0.000 1.001 208 D CA -1.048 52.791 54.000 -0.268 0.000 0.888 208 D CB 2.636 43.318 40.800 -0.197 0.000 1.310 208 D HN 0.064 8.327 8.370 -0.178 0.000 0.474 209 I N 0.783 121.216 120.570 -0.228 0.000 2.321 209 I HA 0.095 4.190 4.170 -0.126 0.000 0.291 209 I C -0.688 175.355 176.117 -0.124 0.000 0.998 209 I CA -1.142 60.065 61.300 -0.155 0.000 1.227 209 I CB -0.379 37.528 38.000 -0.155 0.000 1.368 209 I HN 0.149 8.191 8.210 -0.280 0.000 0.466 210 S N 6.099 121.744 115.700 -0.092 0.000 2.550 210 S HA 0.139 4.555 4.470 -0.089 0.000 0.274 210 S C -1.700 172.865 174.600 -0.058 0.000 1.110 210 S CA 0.004 58.156 58.200 -0.081 0.000 1.013 210 S CB 1.864 65.013 63.200 -0.085 0.000 1.152 210 S HN -0.084 8.393 8.310 -0.078 -0.213 0.450 211 R N 2.387 122.856 120.500 -0.051 0.000 2.730 211 R HA -0.348 4.016 4.340 -0.028 -0.040 0.290 211 R C -1.069 175.217 176.300 -0.023 0.000 0.964 211 R CA 1.027 57.108 56.100 -0.033 0.000 0.782 211 R CB -0.881 29.399 30.300 -0.033 0.000 2.060 211 R HN 0.462 8.696 8.270 -0.060 0.000 0.503 212 D N 1.918 122.309 120.400 -0.015 0.000 2.340 212 D HA 0.382 5.017 4.640 -0.007 0.000 0.240 212 D C 0.032 176.333 176.300 0.003 0.000 1.001 212 D CA -0.675 53.321 54.000 -0.006 0.000 0.888 212 D CB 3.330 44.127 40.800 -0.004 0.000 1.310 212 D HN 0.238 8.501 8.370 -0.014 0.098 0.474 213 S N -0.163 115.541 115.700 0.007 0.000 3.953 213 S HA -0.437 4.040 4.470 0.011 0.000 0.305 213 S C -0.516 174.088 174.600 0.007 0.000 1.776 213 S CA 2.647 60.853 58.200 0.010 0.000 4.019 213 S CB -0.075 63.134 63.200 0.014 0.000 0.665 213 S HN 0.446 8.760 8.310 0.006 0.000 0.461 214 D N 1.083 121.487 120.400 0.006 0.000 2.772 214 D HA 0.269 4.911 4.640 0.004 0.000 0.272 214 D C -0.788 175.514 176.300 0.002 0.000 1.314 214 D CA -0.942 53.061 54.000 0.005 0.000 0.835 214 D CB 0.222 41.027 40.800 0.008 0.000 1.080 214 D HN -0.140 8.197 8.370 0.008 0.037 0.482 215 G N -0.562 108.236 108.800 -0.002 0.000 2.283 215 G HA2 -0.358 3.595 3.960 -0.012 0.000 0.280 215 G HA3 -0.358 3.598 3.960 -0.007 0.000 0.280 215 G C -0.802 174.093 174.900 -0.009 0.000 1.029 215 G CA 0.875 45.970 45.100 -0.008 0.000 0.840 215 G HN 0.089 8.317 8.290 -0.002 0.061 0.505 216 M N -2.380 117.217 119.600 -0.005 0.000 2.907 216 M HA 0.198 4.672 4.480 -0.010 0.000 0.282 216 M C -2.005 174.290 176.300 -0.008 0.000 1.259 216 M CA -0.607 54.691 55.300 -0.002 0.000 0.753 216 M CB 3.948 36.558 32.600 0.017 0.000 1.744 216 M HN -1.013 7.256 8.290 -0.003 0.020 0.434 217 D N -0.098 120.301 120.400 -0.001 0.000 2.380 217 D HA -0.015 4.608 4.640 -0.028 0.000 0.230 217 D C -1.217 175.096 176.300 0.022 0.000 1.154 217 D CA 0.904 54.900 54.000 -0.008 0.000 0.859 217 D CB 0.122 40.907 40.800 -0.024 0.000 1.045 217 D HN 0.246 8.627 8.370 0.018 0.000 0.495 218 E N 6.805 127.014 120.200 0.014 0.000 4.230 218 E HA 0.245 4.619 4.350 0.040 0.000 0.216 218 E C -1.855 174.762 176.600 0.029 0.000 1.132 218 E CA -0.888 55.529 56.400 0.029 0.000 1.404 218 E CB 0.471 30.188 29.700 0.028 0.000 1.183 218 E HN 0.158 8.518 8.360 0.001 0.000 0.431 219 Q N -1.947 117.863 119.800 0.017 0.000 2.433 219 Q HA 0.405 4.887 4.340 0.052 -0.112 0.279 219 Q C -1.283 174.726 176.000 0.015 0.000 1.105 219 Q CA -2.249 53.571 55.803 0.029 0.000 0.815 219 Q CB 3.635 32.379 28.738 0.010 0.000 1.403 219 Q HN -0.465 7.806 8.270 0.003 0.000 0.435 220 C N 1.662 121.000 119.300 0.064 0.000 2.727 220 C HA -0.117 4.512 4.460 0.002 -0.168 0.401 220 C C 0.363 175.306 174.990 -0.078 0.000 1.294 220 C CA 0.313 59.357 59.018 0.042 0.000 2.134 220 C CB 1.116 28.982 27.740 0.209 0.000 2.724 220 C HN 0.157 8.450 8.230 0.104 0.000 0.677 221 R N 3.397 123.584 120.500 -0.523 0.000 2.893 221 R HA 0.160 4.484 4.340 -0.027 0.000 0.317 221 R C -1.496 174.804 176.300 0.000 0.000 1.239 221 R CA 1.002 56.852 56.100 -0.417 0.000 1.128 221 R CB -1.102 28.505 30.300 -1.155 0.000 1.377 221 R HN 0.595 8.250 8.270 -1.025 0.000 0.583 222 W N -2.201 119.153 121.300 0.090 0.000 5.371 222 W HA 0.193 4.841 4.660 -0.018 0.000 0.169 222 W C -0.097 176.504 176.519 0.136 0.000 1.184 222 W CA 1.424 58.820 57.345 0.085 0.000 1.946 222 W CB 0.125 29.664 29.460 0.133 0.000 0.602 222 W HN -0.472 7.831 8.180 0.344 0.083 1.086 223 C N -5.034 114.544 119.300 0.463 0.000 2.791 223 C HA 0.111 4.798 4.460 0.380 0.000 0.270 223 C C 0.054 175.316 174.990 0.454 0.000 1.257 223 C CA -1.703 57.543 59.018 0.380 0.000 1.699 223 C CB 0.048 27.942 27.740 0.258 0.000 1.904 223 C HN -0.577 7.937 8.230 0.474 0.000 0.603 224 A N -0.012 123.039 122.820 0.386 0.000 2.739 224 A HA -0.353 4.200 4.320 0.193 -0.118 0.296 224 A C -1.082 176.704 177.584 0.337 0.000 1.488 224 A CA 1.298 53.492 52.037 0.262 0.000 0.746 224 A CB -2.394 16.591 19.000 -0.023 0.000 1.047 224 A HN 0.052 8.382 8.150 0.379 0.048 0.477 225 E N -2.393 117.973 120.200 0.277 0.000 2.493 225 E HA 0.222 4.726 4.350 0.256 0.000 0.243 225 E C -0.085 176.603 176.600 0.146 0.000 0.875 225 E CA -2.288 54.246 56.400 0.224 0.000 0.872 225 E CB 3.784 33.600 29.700 0.194 0.000 1.476 225 E HN -0.214 8.295 8.360 0.249 0.000 0.394 226 G N -3.381 105.486 108.800 0.112 0.000 2.949 226 G HA2 0.487 4.499 3.960 0.087 0.000 0.285 226 G HA3 0.487 4.490 3.960 0.072 0.000 0.285 226 G C -1.740 173.203 174.900 0.071 0.000 1.395 226 G CA -1.619 43.532 45.100 0.085 0.000 0.901 226 G HN 0.067 8.421 8.290 0.107 0.000 0.519 227 G N -2.441 106.394 108.800 0.057 0.000 3.380 227 G HA2 -0.310 3.672 3.960 0.037 0.000 0.685 227 G HA3 -0.310 3.677 3.960 0.045 0.000 0.685 227 G C -1.324 173.605 174.900 0.048 0.000 1.136 227 G CA -0.770 44.358 45.100 0.046 0.000 1.011 227 G HN 0.115 8.437 8.290 0.054 0.000 0.471 228 N N 0.449 119.171 118.700 0.037 0.000 2.467 228 N HA -0.361 4.393 4.740 0.022 0.000 0.294 228 N C -2.017 173.523 175.510 0.050 0.000 1.361 228 N CA 0.878 53.948 53.050 0.033 0.000 0.665 228 N CB -0.031 38.472 38.487 0.027 0.000 0.939 228 N HN 0.185 8.584 8.380 0.031 0.000 0.520 229 L N -1.555 119.698 121.223 0.049 0.000 2.301 229 L HA 0.747 5.272 4.340 0.111 -0.118 0.264 229 L C -0.200 176.699 176.870 0.048 0.000 1.016 229 L CA -2.051 52.837 54.840 0.079 0.000 0.821 229 L CB 4.297 46.408 42.059 0.086 0.000 1.346 229 L HN -0.297 7.955 8.230 0.037 0.000 0.429 230 I N 0.703 121.317 120.570 0.073 0.000 2.405 230 I HA 0.180 4.298 4.170 -0.086 0.000 0.280 230 I C -0.639 175.538 176.117 0.100 0.000 1.027 230 I CA -1.204 60.069 61.300 -0.044 0.000 1.161 230 I CB 0.909 38.731 38.000 -0.295 0.000 1.300 230 I HN 0.506 8.764 8.210 0.169 0.054 0.463 231 C N 6.784 126.137 119.300 0.089 0.000 2.679 231 C HA -0.137 4.586 4.460 0.183 -0.153 0.417 231 C C -0.035 175.122 174.990 0.277 0.000 1.302 231 C CA 1.671 60.782 59.018 0.156 0.000 1.973 231 C CB 0.523 28.307 27.740 0.072 0.000 2.715 231 C HN 0.416 8.665 8.230 0.032 0.000 0.628 232 C N 4.672 124.162 119.300 0.317 0.000 2.366 232 C HA 0.083 4.931 4.460 0.647 0.000 0.345 232 C C -0.652 174.352 174.990 0.023 0.000 1.209 232 C CA -0.826 58.401 59.018 0.348 0.000 2.050 232 C CB 1.998 29.924 27.740 0.310 0.000 2.359 232 C HN 0.870 9.151 8.230 0.248 0.097 0.527 233 D N 6.024 126.313 120.400 -0.186 0.000 2.738 233 D HA 0.255 4.692 4.640 -0.338 0.000 0.246 233 D C -1.014 174.771 176.300 -0.858 0.000 1.270 233 D CA 1.288 54.988 54.000 -0.499 0.000 0.833 233 D CB -0.143 40.307 40.800 -0.582 0.000 1.040 233 D HN 0.541 8.829 8.370 -0.136 0.000 0.487 234 F N -2.128 117.694 119.950 -0.212 0.000 1.806 234 F HA 0.107 4.484 4.527 -0.250 0.000 0.245 234 F C 0.175 175.879 175.800 -0.159 0.000 1.158 234 F CA 1.164 58.997 58.000 -0.279 0.000 1.289 234 F CB 1.264 39.924 39.000 -0.567 0.000 1.718 234 F HN -0.692 7.460 8.300 -0.120 0.076 0.480 235 C N -0.845 118.513 119.300 0.095 0.000 2.614 235 C HA 0.256 4.766 4.460 0.083 0.000 0.299 235 C C -0.763 174.324 174.990 0.162 0.000 1.293 235 C CA -1.726 57.348 59.018 0.093 0.000 1.713 235 C CB -0.619 27.160 27.740 0.066 0.000 1.890 235 C HN -0.256 8.026 8.230 0.086 0.000 0.602 236 H N 0.788 119.869 119.070 0.018 0.000 2.604 236 H HA -0.294 4.264 4.556 0.004 0.000 0.324 236 H C -2.328 173.011 175.328 0.018 0.000 1.068 236 H CA 0.967 57.021 56.048 0.010 0.000 1.091 236 H CB -1.879 27.882 29.762 -0.001 0.000 1.611 236 H HN 0.067 8.307 8.280 0.061 0.076 0.387 237 N N -1.820 117.007 118.700 0.212 0.000 3.364 237 N HA 0.376 5.341 4.740 0.100 -0.165 0.294 237 N C -2.781 172.820 175.510 0.151 0.000 1.562 237 N CA -0.322 52.804 53.050 0.127 0.000 0.862 237 N CB 4.081 42.604 38.487 0.060 0.000 1.691 237 N HN -0.572 7.918 8.380 0.184 0.000 0.572 238 A N -2.439 120.419 122.820 0.063 0.000 2.517 238 A HA 0.570 5.311 4.320 0.326 -0.225 0.297 238 A C -2.125 175.487 177.584 0.047 0.000 1.050 238 A CA -0.575 51.556 52.037 0.157 0.000 0.694 238 A CB 2.977 22.043 19.000 0.110 0.000 1.277 238 A HN 0.356 8.467 8.150 -0.065 0.000 0.400 239 F N 0.291 120.430 119.950 0.314 0.000 2.452 239 F HA 0.319 5.040 4.527 0.324 0.000 0.353 239 F C -0.647 175.280 175.800 0.211 0.000 1.089 239 F CA -0.671 57.526 58.000 0.330 0.000 1.080 239 F CB 4.567 43.880 39.000 0.521 0.000 1.399 239 F HN -0.357 8.311 8.300 0.613 0.000 0.492 240 C N -3.489 116.069 119.300 0.430 0.000 2.719 240 C HA 0.808 5.526 4.460 0.182 -0.149 0.327 240 C C 0.771 175.874 174.990 0.188 0.000 1.238 240 C CA -3.761 55.398 59.018 0.235 0.000 1.727 240 C CB 4.096 31.952 27.740 0.193 0.000 2.256 240 C HN 0.211 8.787 8.230 0.576 0.000 0.489 241 K N 2.126 122.591 120.400 0.108 0.000 2.148 241 K HA -0.311 4.049 4.320 0.067 0.000 0.204 241 K C 1.962 178.596 176.600 0.056 0.000 1.050 241 K CA 3.425 59.753 56.287 0.068 0.000 0.942 241 K CB -0.381 32.141 32.500 0.037 0.000 0.724 241 K HN -0.156 8.149 8.250 0.092 0.000 0.446 242 K N -1.225 119.208 120.400 0.055 0.000 2.280 242 K HA -0.166 4.160 4.320 0.010 0.000 0.202 242 K C 2.303 178.899 176.600 -0.006 0.000 1.047 242 K CA 2.729 59.030 56.287 0.024 0.000 0.942 242 K CB -0.523 31.995 32.500 0.030 0.000 0.739 242 K HN 0.143 8.435 8.250 0.070 0.000 0.457 243 C N -1.632 117.680 119.300 0.019 0.000 2.507 243 C HA -0.016 4.326 4.460 -0.197 0.000 0.280 243 C C 1.970 176.895 174.990 -0.108 0.000 1.345 243 C CA 2.755 61.715 59.018 -0.097 0.000 1.736 243 C CB -0.807 26.941 27.740 0.012 0.000 2.060 243 C HN -0.567 7.680 8.230 0.089 0.036 0.498 244 I N 0.624 121.213 120.570 0.031 0.000 2.353 244 I HA -0.418 3.807 4.170 0.092 0.000 0.248 244 I C 2.110 178.239 176.117 0.019 0.000 1.119 244 I CA 4.210 65.553 61.300 0.071 0.000 1.417 244 I CB 0.007 38.087 38.000 0.133 0.000 1.078 244 I HN -0.756 7.508 8.210 0.089 0.000 0.421 245 L N -0.565 120.661 121.223 0.005 0.000 2.079 245 L HA -0.369 3.981 4.340 0.003 -0.008 0.210 245 L C 2.289 179.141 176.870 -0.031 0.000 1.081 245 L CA 3.536 58.372 54.840 -0.007 0.000 0.752 245 L CB -0.197 41.858 42.059 -0.006 0.000 0.896 245 L HN 0.117 8.355 8.230 0.014 0.000 0.433 246 R N -4.748 115.713 120.500 -0.066 0.000 2.240 246 R HA -0.105 4.194 4.340 -0.067 0.000 0.203 246 R C 0.865 177.097 176.300 -0.113 0.000 1.011 246 R CA 1.327 57.371 56.100 -0.093 0.000 1.007 246 R CB -0.540 29.682 30.300 -0.130 0.000 0.911 246 R HN -0.671 7.547 8.270 -0.074 0.008 0.468 247 N N -1.877 116.752 118.700 -0.118 0.000 2.436 247 N HA -0.056 4.611 4.740 -0.122 0.000 0.178 247 N C 0.624 176.133 175.510 -0.002 0.000 1.026 247 N CA 1.795 54.787 53.050 -0.097 0.000 0.880 247 N CB 1.701 40.099 38.487 -0.149 0.000 1.061 247 N HN -0.742 7.416 8.380 -0.103 0.161 0.434 248 L N -5.455 115.785 121.223 0.028 0.000 3.524 248 L HA 0.312 4.672 4.340 0.034 0.000 0.337 248 L C -1.363 175.527 176.870 0.035 0.000 1.330 248 L CA -1.341 53.526 54.840 0.046 0.000 0.966 248 L CB 0.205 42.319 42.059 0.091 0.000 1.395 248 L HN -0.055 8.066 8.230 0.022 0.122 0.616 249 G N 0.416 109.226 108.800 0.017 0.000 2.796 249 G HA2 -0.362 3.671 3.960 0.003 0.000 0.571 249 G HA3 -0.362 3.606 3.960 0.013 0.000 0.571 249 G C -1.310 173.600 174.900 0.018 0.000 1.370 249 G CA -0.304 44.803 45.100 0.012 0.000 0.856 249 G HN -0.751 7.458 8.290 0.005 0.084 0.538 250 R N -0.934 119.572 120.500 0.010 0.000 2.225 250 R HA -0.011 4.335 4.340 0.011 0.000 0.194 250 R C 1.319 177.621 176.300 0.004 0.000 0.957 250 R CA 1.522 57.627 56.100 0.007 0.000 1.042 250 R CB 0.254 30.555 30.300 0.002 0.000 1.004 250 R HN 0.250 8.524 8.270 0.007 0.000 0.509 251 K N -1.238 119.166 120.400 0.007 0.000 2.001 251 K HA -0.317 4.003 4.320 0.001 0.000 0.214 251 K C 2.459 179.064 176.600 0.007 0.000 1.050 251 K CA 3.059 59.349 56.287 0.005 0.000 0.934 251 K CB -0.930 31.576 32.500 0.009 0.000 0.718 251 K HN -0.008 8.246 8.250 0.008 0.000 0.443 252 E N -0.988 119.224 120.200 0.020 0.000 2.171 252 E HA -0.291 4.077 4.350 0.030 0.000 0.197 252 E C 2.135 178.739 176.600 0.007 0.000 0.997 252 E CA 2.659 59.077 56.400 0.030 0.000 0.810 252 E CB -0.399 29.335 29.700 0.057 0.000 0.738 252 E HN 0.186 8.560 8.360 0.024 0.000 0.467 253 L N -1.795 119.423 121.223 -0.008 0.000 2.127 253 L HA -0.364 3.916 4.340 -0.100 0.000 0.211 253 L C 1.239 178.053 176.870 -0.093 0.000 1.089 253 L CA 2.364 57.166 54.840 -0.063 0.000 0.757 253 L CB -0.152 41.885 42.059 -0.038 0.000 0.899 253 L HN -0.607 7.492 8.230 0.007 0.135 0.434 254 S N -1.871 113.798 115.700 -0.052 0.000 2.348 254 S HA -0.296 4.138 4.470 -0.061 0.000 0.221 254 S C 2.438 177.006 174.600 -0.053 0.000 1.033 254 S CA 3.159 61.328 58.200 -0.050 0.000 1.010 254 S CB -0.093 63.092 63.200 -0.025 0.000 0.891 254 S HN -0.030 8.141 8.310 -0.030 0.121 0.442 255 T N 5.312 119.849 114.554 -0.028 0.000 2.803 255 T HA -0.278 4.071 4.350 -0.002 0.000 0.269 255 T C 2.113 176.795 174.700 -0.029 0.000 1.052 255 T CA 4.366 66.462 62.100 -0.007 0.000 1.136 255 T CB -0.669 68.214 68.868 0.026 0.000 0.864 255 T HN -0.678 7.552 8.240 -0.016 0.000 0.467 256 I N 0.849 121.356 120.570 -0.105 0.000 2.335 256 I HA -0.385 3.708 4.170 -0.129 0.000 0.251 256 I C 0.698 176.653 176.117 -0.269 0.000 1.129 256 I CA 3.122 64.242 61.300 -0.300 0.000 1.402 256 I CB -0.104 37.484 38.000 -0.687 0.000 1.069 256 I HN -0.496 7.543 8.210 -0.101 0.110 0.424 257 M N -3.013 116.474 119.600 -0.188 0.000 2.551 257 M HA 0.087 4.487 4.480 -0.134 0.000 0.252 257 M C -0.569 175.697 176.300 -0.056 0.000 1.219 257 M CA -0.881 54.344 55.300 -0.125 0.000 0.978 257 M CB -0.496 32.033 32.600 -0.119 0.000 1.533 257 M HN -0.612 7.451 8.290 -0.164 0.129 0.474 258 D N -0.803 119.579 120.400 -0.029 0.000 3.443 258 D HA 0.098 4.736 4.640 -0.003 0.000 0.243 258 D C -1.394 174.919 176.300 0.021 0.000 1.446 258 D CA 0.692 54.689 54.000 -0.004 0.000 0.880 258 D CB 0.255 41.049 40.800 -0.010 0.000 1.470 258 D HN -0.247 7.926 8.370 -0.029 0.179 0.658 259 E N 1.297 121.524 120.200 0.044 0.000 3.596 259 E HA 0.136 4.519 4.350 0.055 0.000 0.188 259 E C -0.616 176.025 176.600 0.069 0.000 1.232 259 E CA 0.832 57.273 56.400 0.068 0.000 1.460 259 E CB 1.362 31.129 29.700 0.112 0.000 1.513 259 E HN 0.428 8.815 8.360 0.045 0.000 0.530 260 N N -0.339 118.411 118.700 0.084 0.000 2.595 260 N HA 0.112 4.885 4.740 0.055 0.000 0.291 260 N C -1.544 173.996 175.510 0.051 0.000 1.706 260 N CA 0.908 54.001 53.050 0.072 0.000 0.867 260 N CB 0.364 38.913 38.487 0.104 0.000 1.414 260 N HN -0.047 8.395 8.380 0.103 0.000 0.492 261 N N -3.005 115.710 118.700 0.026 0.000 2.693 261 N HA -0.440 4.288 4.740 -0.021 0.000 0.249 261 N C -2.093 173.379 175.510 -0.063 0.000 1.119 261 N CA 1.589 54.630 53.050 -0.016 0.000 0.717 261 N CB -0.901 37.574 38.487 -0.020 0.000 1.071 261 N HN 0.181 8.579 8.380 0.030 0.000 0.555 262 Q N -6.314 113.471 119.800 -0.025 0.000 2.548 262 Q HA 0.032 4.138 4.340 -0.389 0.000 0.232 262 Q C -2.123 173.934 176.000 0.095 0.000 0.838 262 Q CA -1.439 54.254 55.803 -0.183 0.000 1.032 262 Q CB 1.630 30.255 28.738 -0.189 0.000 1.548 262 Q HN -0.549 7.727 8.270 0.056 0.028 0.479 263 W N 5.998 127.219 121.300 -0.132 0.000 2.573 263 W HA 0.399 5.174 4.660 0.191 0.000 0.326 263 W C -2.704 173.948 176.519 0.221 0.000 1.049 263 W CA -0.497 56.908 57.345 0.100 0.000 1.220 263 W CB 2.005 31.489 29.460 0.039 0.000 1.373 263 W HN -0.004 8.185 8.180 0.016 0.000 0.507 264 Y N 4.918 124.972 120.300 -0.409 0.000 2.354 264 Y HA -0.033 4.399 4.550 -0.197 0.000 0.322 264 Y C -0.541 174.538 175.900 -1.370 0.000 1.253 264 Y CA 0.957 58.742 58.100 -0.525 0.000 1.272 264 Y CB 2.364 40.702 38.460 -0.204 0.000 1.255 264 Y HN 0.038 8.312 8.280 -0.011 0.000 0.500 265 C N -0.851 117.942 119.300 -0.844 0.000 3.642 265 C HA 0.357 3.953 4.460 -1.440 0.000 0.339 265 C C -1.206 173.380 174.990 -0.673 0.000 4.441 265 C CA -2.397 55.935 59.018 -1.142 0.000 1.486 265 C CB 2.135 29.196 27.740 -1.132 0.000 5.028 265 C HN -0.200 7.782 8.230 -0.413 0.000 0.513 266 Y N -0.570 119.568 120.300 -0.271 0.000 2.389 266 Y HA 0.168 4.635 4.550 -0.138 0.000 0.292 266 Y C 1.839 177.704 175.900 -0.058 0.000 1.117 266 Y CA 1.836 59.810 58.100 -0.210 0.000 1.195 266 Y CB 0.647 38.773 38.460 -0.558 0.000 1.076 266 Y HN 0.144 8.112 8.280 -0.522 0.000 0.548 267 I N -0.719 119.991 120.570 0.233 0.000 2.252 267 I HA -0.301 3.928 4.170 0.098 0.000 0.245 267 I C 1.551 177.714 176.117 0.076 0.000 1.102 267 I CA 1.118 62.506 61.300 0.146 0.000 1.385 267 I CB -1.052 37.056 38.000 0.181 0.000 1.064 267 I HN -0.606 7.861 8.210 0.429 0.000 0.414 268 C N -2.665 116.652 119.300 0.029 0.000 2.398 268 C HA -0.244 4.165 4.460 -0.085 0.000 0.276 268 C C -0.035 174.954 174.990 -0.002 0.000 1.222 268 C CA 2.105 61.070 59.018 -0.088 0.000 1.746 268 C CB -0.500 27.082 27.740 -0.262 0.000 2.039 268 C HN -0.224 8.024 8.230 0.029 0.000 0.470 269 H N -7.765 111.290 119.070 -0.026 0.000 2.984 269 H HA 0.205 4.743 4.556 -0.029 0.000 0.298 269 H C -3.021 172.269 175.328 -0.063 0.000 1.378 269 H CA -2.706 53.314 56.048 -0.046 0.000 1.241 269 H CB -0.915 28.802 29.762 -0.076 0.000 1.894 269 H HN -0.740 7.720 8.280 0.299 0.000 0.511 270 P HA 0.101 4.522 4.420 0.002 0.000 0.241 270 P C -1.637 175.529 177.300 -0.223 0.000 1.760 270 P CA 0.568 63.630 63.100 -0.062 0.000 1.081 270 P CB -0.693 30.994 31.700 -0.021 0.000 1.975 271 E N 1.381 121.359 120.200 -0.371 0.000 2.134 271 E HA 0.159 4.260 4.350 -0.416 0.000 0.194 271 E C -0.500 175.973 176.600 -0.211 0.000 0.937 271 E CA 1.796 57.921 56.400 -0.458 0.000 0.874 271 E CB -0.860 28.311 29.700 -0.881 0.000 0.853 271 E HN 0.394 8.537 8.360 -0.294 0.041 0.471 272 P HA 0.073 4.476 4.420 -0.029 0.000 0.253 272 P C -1.577 175.807 177.300 0.140 0.000 1.459 272 P CA 1.045 64.120 63.100 -0.043 0.000 0.908 272 P CB -0.671 30.955 31.700 -0.123 0.000 1.470 273 L N -8.454 112.863 121.223 0.157 0.000 3.443 273 L HA 0.560 5.046 4.340 0.245 0.000 0.339 273 L C -1.092 175.865 176.870 0.146 0.000 1.326 273 L CA -1.087 53.908 54.840 0.258 0.000 0.920 273 L CB -0.703 41.666 42.059 0.517 0.000 1.364 273 L HN -0.809 7.377 8.230 0.059 0.079 0.612 274 L N 1.741 123.006 121.223 0.069 0.000 2.056 274 L HA -0.412 3.955 4.340 0.046 0.000 0.207 274 L C 1.337 178.240 176.870 0.055 0.000 1.078 274 L CA 4.224 59.090 54.840 0.043 0.000 0.749 274 L CB -0.233 41.827 42.059 0.002 0.000 0.901 274 L HN -0.479 7.777 8.230 0.043 0.000 0.433 275 D N -1.853 118.578 120.400 0.053 0.000 2.144 275 D HA -0.299 4.363 4.640 0.037 0.000 0.199 275 D C 2.322 178.660 176.300 0.063 0.000 0.984 275 D CA 3.318 57.346 54.000 0.047 0.000 0.834 275 D CB -0.225 40.597 40.800 0.038 0.000 0.955 275 D HN 0.050 8.451 8.370 0.051 0.000 0.465 276 L N -0.092 121.185 121.223 0.090 0.000 2.046 276 L HA -0.232 4.150 4.340 0.071 0.000 0.208 276 L C 1.910 178.857 176.870 0.127 0.000 1.077 276 L CA 2.928 57.831 54.840 0.105 0.000 0.747 276 L CB 0.095 42.246 42.059 0.153 0.000 0.896 276 L HN -0.327 7.877 8.230 0.103 0.089 0.432 277 V N -1.800 118.194 119.914 0.134 0.000 2.358 277 V HA -0.458 3.864 4.120 0.158 -0.107 0.246 277 V C 2.373 178.528 176.094 0.102 0.000 1.047 277 V CA 4.239 66.616 62.300 0.128 0.000 1.035 277 V CB -0.325 31.561 31.823 0.104 0.000 0.658 277 V HN -0.026 8.243 8.190 0.132 0.000 0.452 278 T N -0.975 113.624 114.554 0.076 0.000 2.720 278 T HA -0.352 4.032 4.350 0.057 0.000 0.268 278 T C 1.548 176.285 174.700 0.062 0.000 1.037 278 T CA 3.679 65.814 62.100 0.059 0.000 1.144 278 T CB -0.525 68.367 68.868 0.040 0.000 0.864 278 T HN 0.169 8.452 8.240 0.071 0.000 0.444 279 A N 0.955 123.811 122.820 0.060 0.000 1.978 279 A HA -0.235 4.103 4.320 0.030 0.000 0.220 279 A C 1.509 179.135 177.584 0.069 0.000 1.170 279 A CA 2.938 55.003 52.037 0.046 0.000 0.636 279 A CB -1.041 17.980 19.000 0.034 0.000 0.810 279 A HN 0.206 8.393 8.150 0.063 0.000 0.448 280 C N -2.532 116.836 119.300 0.114 0.000 2.413 280 C HA -0.480 4.080 4.460 0.167 0.000 0.276 280 C C 1.347 176.467 174.990 0.217 0.000 1.248 280 C CA 4.228 63.359 59.018 0.187 0.000 1.742 280 C CB -0.365 27.516 27.740 0.236 0.000 2.017 280 C HN -0.303 7.877 8.230 0.117 0.121 0.481 281 N N -0.421 118.371 118.700 0.153 0.000 2.188 281 N HA -0.277 4.565 4.740 0.170 0.000 0.184 281 N C 2.327 177.905 175.510 0.114 0.000 1.018 281 N CA 3.702 56.833 53.050 0.136 0.000 0.858 281 N CB -0.243 38.293 38.487 0.082 0.000 0.989 281 N HN -0.467 7.987 8.380 0.123 0.000 0.426 282 S N 1.143 116.886 115.700 0.071 0.000 2.387 282 S HA -0.220 4.269 4.470 0.033 0.000 0.226 282 S C 1.933 176.539 174.600 0.009 0.000 1.026 282 S CA 3.872 62.091 58.200 0.032 0.000 0.972 282 S CB 0.011 63.216 63.200 0.009 0.000 0.814 282 S HN -0.596 7.754 8.310 0.067 0.000 0.477 283 V N 2.228 122.143 119.914 0.001 0.000 2.488 283 V HA -0.334 3.692 4.120 -0.156 0.000 0.246 283 V C 1.603 177.655 176.094 -0.071 0.000 1.046 283 V CA 4.197 66.439 62.300 -0.096 0.000 1.053 283 V CB -0.028 31.720 31.823 -0.126 0.000 0.679 283 V HN 0.229 8.440 8.190 0.034 0.000 0.458 284 F N -0.659 119.311 119.950 0.033 0.000 2.259 284 F HA -0.361 4.223 4.527 0.096 0.000 0.298 284 F C 1.425 177.260 175.800 0.058 0.000 1.088 284 F CA 3.063 61.097 58.000 0.057 0.000 1.358 284 F CB 0.311 39.328 39.000 0.027 0.000 1.040 284 F HN 0.315 8.634 8.300 0.215 0.111 0.505 285 E N 0.519 120.849 120.200 0.216 0.000 2.118 285 E HA -0.445 4.170 4.350 0.136 -0.183 0.195 285 E C 2.218 178.894 176.600 0.126 0.000 0.992 285 E CA 3.027 59.508 56.400 0.136 0.000 0.804 285 E CB -0.213 29.534 29.700 0.079 0.000 0.741 285 E HN -0.085 8.285 8.360 0.188 0.102 0.458 286 N N -0.829 117.928 118.700 0.095 0.000 2.205 286 N HA -0.262 4.522 4.740 0.073 0.000 0.186 286 N C 2.143 177.862 175.510 0.348 0.000 1.015 286 N CA 2.787 55.900 53.050 0.106 0.000 0.862 286 N CB -0.322 38.081 38.487 -0.139 0.000 0.986 286 N HN -0.721 7.683 8.380 0.052 0.007 0.429 287 L N -0.431 121.043 121.223 0.419 0.000 2.042 287 L HA -0.301 4.207 4.340 0.281 0.000 0.210 287 L C 1.815 178.776 176.870 0.152 0.000 1.076 287 L CA 3.499 58.525 54.840 0.311 0.000 0.749 287 L CB -0.815 41.416 42.059 0.287 0.000 0.893 287 L HN -0.144 8.144 8.230 0.331 0.141 0.432 288 E N -1.990 118.295 120.200 0.142 0.000 2.077 288 E HA -0.363 4.020 4.350 0.055 0.000 0.193 288 E C 2.641 179.282 176.600 0.069 0.000 0.989 288 E CA 3.199 59.646 56.400 0.079 0.000 0.800 288 E CB -0.564 29.177 29.700 0.068 0.000 0.746 288 E HN -0.554 7.904 8.360 0.172 0.005 0.452 289 Q N -1.414 118.441 119.800 0.092 0.000 2.084 289 Q HA -0.269 4.102 4.340 0.052 0.000 0.202 289 Q C 3.079 179.126 176.000 0.078 0.000 0.978 289 Q CA 2.478 58.327 55.803 0.076 0.000 0.844 289 Q CB -0.129 28.657 28.738 0.080 0.000 0.898 289 Q HN -0.758 7.502 8.270 0.114 0.078 0.426 290 L N 0.561 121.852 121.223 0.113 0.000 2.079 290 L HA -0.294 4.093 4.340 0.080 0.000 0.210 290 L C 2.274 179.144 176.870 -0.001 0.000 1.081 290 L CA 2.853 57.726 54.840 0.055 0.000 0.752 290 L CB -0.128 41.904 42.059 -0.046 0.000 0.896 290 L HN -0.147 8.187 8.230 0.174 0.000 0.433 291 L N -1.844 119.376 121.223 -0.006 0.000 2.079 291 L HA -0.331 3.991 4.340 -0.030 0.000 0.210 291 L C 0.583 177.452 176.870 -0.001 0.000 1.081 291 L CA 2.520 57.352 54.840 -0.013 0.000 0.752 291 L CB 0.215 42.270 42.059 -0.007 0.000 0.896 291 L HN -0.624 7.516 8.230 0.009 0.095 0.433 292 Q N -3.541 116.266 119.800 0.011 0.000 2.241 292 Q HA 0.032 4.376 4.340 0.007 0.000 0.296 292 Q C -0.659 175.351 176.000 0.017 0.000 0.889 292 Q CA -0.253 55.557 55.803 0.012 0.000 1.089 292 Q CB 0.453 29.198 28.738 0.013 0.000 1.195 292 Q HN -0.364 7.808 8.270 0.020 0.110 0.451 293 Q N 0.331 120.143 119.800 0.020 0.000 2.644 293 Q HA 0.019 4.373 4.340 0.023 0.000 0.220 293 Q C 0.079 176.091 176.000 0.020 0.000 0.866 293 Q CA 1.192 57.010 55.803 0.025 0.000 0.915 293 Q CB 2.149 30.912 28.738 0.042 0.000 1.191 293 Q HN -0.239 7.889 8.270 0.016 0.151 0.641 294 N N -1.014 117.696 118.700 0.017 0.000 2.696 294 N HA 0.208 4.958 4.740 0.015 0.000 0.308 294 N C -1.517 173.996 175.510 0.005 0.000 1.915 294 N CA 0.324 53.382 53.050 0.015 0.000 0.906 294 N CB 1.376 39.877 38.487 0.022 0.000 1.284 294 N HN -0.271 8.118 8.380 0.015 0.000 0.488 295 K N 0.255 120.656 120.400 0.002 0.000 2.312 295 K HA 0.524 4.841 4.320 -0.005 0.000 0.236 295 K C -0.504 176.096 176.600 -0.000 0.000 1.079 295 K CA -0.648 55.637 56.287 -0.003 0.000 0.900 295 K CB 2.589 35.085 32.500 -0.007 0.000 1.297 295 K HN -0.234 8.019 8.250 0.005 0.000 0.498 296 K N 0.000 120.399 120.400 -0.002 0.000 2.780 296 K HA 0.000 4.321 4.320 0.001 0.000 0.191 296 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 296 K CB 0.000 32.500 32.500 0.000 0.000 1.064 296 K HN 0.000 8.248 8.250 -0.004 0.000 0.543